Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13456. 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 16-Nov-2017 ****************************************** %chk=H:\Uni 3\Comp\Exercise 3\Chelotropic\PM6_SO2_OPTIMISED_ABOVE_TS.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=modredundant freq pm6 geom=connectivity gfprint integral=grid=ul trafine pop=full ---------------------------------------------------------------------- 1/14=-1,18=120,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.11204 -0.71147 -0.00018 C 1.11205 0.70828 -0.00014 C 2.31685 1.40727 -0.00025 C 3.52596 0.6961 -0.00041 C 3.52594 -0.69936 -0.00046 C 2.3168 -1.4105 -0.00034 C -0.23414 -1.35136 -0.00003 C -0.2341 1.34821 0.00003 H 2.32257 2.49578 -0.00022 H 4.46925 1.24123 -0.0005 H 4.46921 -1.24452 -0.00058 H 2.32249 -2.499 -0.00037 H -0.36888 -2.0209 -0.87498 H -0.36886 2.01775 -0.87491 S -2.22071 0.00159 0.00029 O -2.95642 0.00157 1.24566 O -2.95678 0.00164 -1.24487 H -0.36866 2.01775 0.87499 H -0.36866 -2.02097 0.87491 Add virtual bond connecting atoms S15 and C7 Dist= 4.54D+00. Add virtual bond connecting atoms S15 and C8 Dist= 4.54D+00. The following ModRedundant input section has been read: B 8 15 F B 7 15 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4197 estimate D2E/DX2 ! ! R2 R(1,6) 1.3929 estimate D2E/DX2 ! ! R3 R(1,7) 1.4905 estimate D2E/DX2 ! ! R4 R(2,3) 1.3929 estimate D2E/DX2 ! ! R5 R(2,8) 1.4905 estimate D2E/DX2 ! ! R6 R(3,4) 1.4028 estimate D2E/DX2 ! ! R7 R(3,9) 1.0885 estimate D2E/DX2 ! ! R8 R(4,5) 1.3955 estimate D2E/DX2 ! ! R9 R(4,10) 1.0895 estimate D2E/DX2 ! ! R10 R(5,6) 1.4028 estimate D2E/DX2 ! ! R11 R(5,11) 1.0895 estimate D2E/DX2 ! ! R12 R(6,12) 1.0885 estimate D2E/DX2 ! ! R13 R(7,13) 1.1099 estimate D2E/DX2 ! ! R14 R(7,15) 2.4035 Frozen ! ! R15 R(7,19) 1.11 estimate D2E/DX2 ! ! R16 R(8,14) 1.1099 estimate D2E/DX2 ! ! R17 R(8,15) 2.4 Frozen ! ! R18 R(8,18) 1.1099 estimate D2E/DX2 ! ! R19 R(15,16) 1.4464 estimate D2E/DX2 ! ! R20 R(15,17) 1.4464 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.1225 estimate D2E/DX2 ! ! A2 A(2,1,7) 115.4243 estimate D2E/DX2 ! ! A3 A(6,1,7) 124.4532 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.1218 estimate D2E/DX2 ! ! A5 A(1,2,8) 115.4245 estimate D2E/DX2 ! ! A6 A(3,2,8) 124.4537 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.4157 estimate D2E/DX2 ! ! A8 A(2,3,9) 120.4222 estimate D2E/DX2 ! ! A9 A(4,3,9) 120.1621 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.4623 estimate D2E/DX2 ! ! A11 A(3,4,10) 119.5129 estimate D2E/DX2 ! ! A12 A(5,4,10) 120.0248 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.4622 estimate D2E/DX2 ! ! A14 A(4,5,11) 120.0249 estimate D2E/DX2 ! ! A15 A(6,5,11) 119.5129 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.4155 estimate D2E/DX2 ! ! A17 A(1,6,12) 120.4226 estimate D2E/DX2 ! ! A18 A(5,6,12) 120.1619 estimate D2E/DX2 ! ! A19 A(1,7,13) 111.6249 estimate D2E/DX2 ! ! A20 A(1,7,15) 120.3196 estimate D2E/DX2 ! ! A21 A(1,7,19) 111.6246 estimate D2E/DX2 ! ! A22 A(13,7,15) 103.8468 estimate D2E/DX2 ! ! A23 A(13,7,19) 104.0491 estimate D2E/DX2 ! ! A24 A(15,7,19) 103.8461 estimate D2E/DX2 ! ! A25 A(2,8,14) 111.6264 estimate D2E/DX2 ! ! A26 A(2,8,15) 120.4436 estimate D2E/DX2 ! ! A27 A(2,8,18) 111.6271 estimate D2E/DX2 ! ! A28 A(14,8,15) 103.771 estimate D2E/DX2 ! ! A29 A(14,8,18) 104.0517 estimate D2E/DX2 ! ! A30 A(15,8,18) 103.7704 estimate D2E/DX2 ! ! A31 A(7,15,8) 68.388 estimate D2E/DX2 ! ! A32 A(7,15,16) 114.8663 estimate D2E/DX2 ! ! A33 A(7,15,17) 114.8665 estimate D2E/DX2 ! ! A34 A(8,15,16) 114.9053 estimate D2E/DX2 ! ! A35 A(8,15,17) 114.905 estimate D2E/DX2 ! ! A36 A(16,15,17) 118.8382 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.0002 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.9997 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 179.9996 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.0006 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,6,12) -179.9999 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.9997 estimate D2E/DX2 ! ! D8 D(7,1,6,12) 0.0004 estimate D2E/DX2 ! ! D9 D(2,1,7,13) 122.0096 estimate D2E/DX2 ! ! D10 D(2,1,7,15) -0.0011 estimate D2E/DX2 ! ! D11 D(2,1,7,19) -122.0104 estimate D2E/DX2 ! ! D12 D(6,1,7,13) -57.9907 estimate D2E/DX2 ! ! D13 D(6,1,7,15) 179.9986 estimate D2E/DX2 ! ! D14 D(6,1,7,19) 57.9893 estimate D2E/DX2 ! ! D15 D(1,2,3,4) 0.0002 estimate D2E/DX2 ! ! D16 D(1,2,3,9) -179.9999 estimate D2E/DX2 ! ! D17 D(8,2,3,4) -179.9997 estimate D2E/DX2 ! ! D18 D(8,2,3,9) 0.0003 estimate D2E/DX2 ! ! D19 D(1,2,8,14) -122.0051 estimate D2E/DX2 ! ! D20 D(1,2,8,15) 0.0021 estimate D2E/DX2 ! ! D21 D(1,2,8,18) 122.0091 estimate D2E/DX2 ! ! D22 D(3,2,8,14) 57.9947 estimate D2E/DX2 ! ! D23 D(3,2,8,15) -179.9981 estimate D2E/DX2 ! ! D24 D(3,2,8,18) -57.9911 estimate D2E/DX2 ! ! D25 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D26 D(2,3,4,10) 179.9999 estimate D2E/DX2 ! ! D27 D(9,3,4,5) 180.0 estimate D2E/DX2 ! ! D28 D(9,3,4,10) 0.0 estimate D2E/DX2 ! ! D29 D(3,4,5,6) -0.0001 estimate D2E/DX2 ! ! D30 D(3,4,5,11) 180.0 estimate D2E/DX2 ! ! D31 D(10,4,5,6) 179.9999 estimate D2E/DX2 ! ! D32 D(10,4,5,11) 0.0 estimate D2E/DX2 ! ! D33 D(4,5,6,1) 0.0001 estimate D2E/DX2 ! ! D34 D(4,5,6,12) -180.0 estimate D2E/DX2 ! ! D35 D(11,5,6,1) -180.0 estimate D2E/DX2 ! ! D36 D(11,5,6,12) 0.0 estimate D2E/DX2 ! ! D37 D(1,7,15,8) 0.0016 estimate D2E/DX2 ! ! D38 D(1,7,15,16) -108.3976 estimate D2E/DX2 ! ! D39 D(1,7,15,17) 108.4003 estimate D2E/DX2 ! ! D40 D(13,7,15,8) -125.7203 estimate D2E/DX2 ! ! D41 D(13,7,15,16) 125.8805 estimate D2E/DX2 ! ! D42 D(13,7,15,17) -17.3215 estimate D2E/DX2 ! ! D43 D(19,7,15,8) 125.7223 estimate D2E/DX2 ! ! D44 D(19,7,15,16) 17.3231 estimate D2E/DX2 ! ! D45 D(19,7,15,17) -125.8789 estimate D2E/DX2 ! ! D46 D(2,8,15,7) -0.0019 estimate D2E/DX2 ! ! D47 D(2,8,15,16) 108.3427 estimate D2E/DX2 ! ! D48 D(2,8,15,17) -108.3468 estimate D2E/DX2 ! ! D49 D(14,8,15,7) 125.7436 estimate D2E/DX2 ! ! D50 D(14,8,15,16) -125.9118 estimate D2E/DX2 ! ! D51 D(14,8,15,17) 17.3987 estimate D2E/DX2 ! ! D52 D(18,8,15,7) -125.7479 estimate D2E/DX2 ! ! D53 D(18,8,15,16) -17.4033 estimate D2E/DX2 ! ! D54 D(18,8,15,17) 125.9072 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.112035 -0.711465 -0.000177 2 6 0 1.112052 0.708283 -0.000136 3 6 0 2.316848 1.407273 -0.000252 4 6 0 3.525964 0.696096 -0.000413 5 6 0 3.525943 -0.699359 -0.000456 6 6 0 2.316804 -1.410497 -0.000337 7 6 0 -0.234145 -1.351357 -0.000033 8 6 0 -0.234099 1.348208 0.000031 9 1 0 2.322568 2.495778 -0.000219 10 1 0 4.469249 1.241227 -0.000505 11 1 0 4.469210 -1.244520 -0.000582 12 1 0 2.322492 -2.499002 -0.000371 13 1 0 -0.368885 -2.020904 -0.874983 14 1 0 -0.368865 2.017748 -0.874908 15 16 0 -2.220711 0.001593 0.000287 16 8 0 -2.956418 0.001574 1.245657 17 8 0 -2.956777 0.001644 -1.244872 18 1 0 -0.368659 2.017755 0.874994 19 1 0 -0.368662 -2.020966 0.874906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419748 0.000000 3 C 2.437340 1.392882 0.000000 4 C 2.794330 2.413943 1.402760 0.000000 5 C 2.413938 2.794338 2.428952 1.395455 0.000000 6 C 1.392880 2.437346 2.817770 2.428951 1.402760 7 C 1.490524 2.460562 3.757340 4.281411 3.816197 8 C 2.460555 1.490512 2.551631 3.816192 4.281407 9 H 3.428090 2.158816 1.088520 2.164952 3.414237 10 H 3.883799 3.399235 2.158796 1.089474 2.157707 11 H 3.399231 3.883806 3.415358 2.157708 1.089474 12 H 2.158818 3.428096 3.906279 3.414234 2.164950 13 H 2.161722 3.225987 4.441927 4.828748 4.204874 14 H 3.225961 2.161721 2.889768 4.204902 4.828754 15 S 3.408174 3.406864 4.750303 5.788490 5.789246 16 O 4.314260 4.313222 5.597822 6.637494 6.638156 17 O 4.314282 4.313245 5.597856 6.637536 6.638196 18 H 3.225991 2.161730 2.889756 4.204903 4.828773 19 H 2.161718 3.225990 4.441924 4.828739 4.204860 6 7 8 9 10 6 C 0.000000 7 C 2.551634 0.000000 8 C 3.757334 2.699565 0.000000 9 H 3.906279 4.619224 2.802403 0.000000 10 H 3.415356 5.370606 4.704565 2.486390 0.000000 11 H 2.158796 4.704568 5.370601 4.312528 2.485747 12 H 1.088520 2.802406 4.619219 4.994780 4.312526 13 H 2.889728 1.109948 3.483494 5.330061 5.900318 14 H 4.441909 3.483450 1.109939 2.870088 4.977440 15 S 4.752162 2.403523 2.400000 5.182890 6.803842 16 O 5.599404 3.285261 3.282686 5.970005 7.630871 17 O 5.599435 3.285265 3.282681 5.970038 7.630916 18 H 4.441940 3.483487 1.109937 2.870053 4.977434 19 H 2.889715 1.109950 3.483511 5.330060 5.900308 11 12 13 14 15 11 H 0.000000 12 H 2.486388 0.000000 13 H 4.977400 2.870023 0.000000 14 H 5.900323 5.330033 4.038652 0.000000 15 S 6.804987 5.185911 2.878516 2.874053 0.000000 16 O 7.631895 5.972634 3.909330 3.906045 1.446448 17 O 7.631938 5.972663 3.305254 3.301339 1.446449 18 H 5.900343 5.330070 4.401498 1.749902 2.874042 19 H 4.977384 2.870007 1.749889 4.401484 2.878505 16 17 18 19 16 O 0.000000 17 O 2.490529 0.000000 18 H 3.301344 3.906007 0.000000 19 H 3.305240 3.909316 4.038721 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 -0.999792 0.710348 -0.000161 2 6 0 -0.998844 -0.709400 -0.000120 3 6 0 -2.203164 -1.409209 -0.000236 4 6 0 -3.412763 -0.698854 -0.000397 5 6 0 -3.413691 0.696601 -0.000440 6 6 0 -2.205036 1.408560 -0.000321 7 6 0 0.345953 1.351154 -0.000017 8 6 0 0.347742 -1.348410 0.000047 9 1 0 -2.208144 -2.497718 -0.000203 10 1 0 -4.355678 -1.244626 -0.000489 11 1 0 -4.357328 1.241120 -0.000566 12 1 0 -2.211464 2.497061 -0.000355 13 1 0 0.480238 2.020793 -0.874967 14 1 0 0.482963 -2.017858 -0.874892 15 16 0 2.333439 -0.000445 0.000303 16 8 0 3.069145 0.000074 1.245673 17 8 0 3.069504 0.000004 -1.244856 18 1 0 0.482757 -2.017865 0.875010 19 1 0 0.480015 2.020855 0.874922 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5274159 0.5056283 0.4619209 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.889332700688 1.342362272521 -0.000303550145 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 -1.887541181870 -1.340572027244 -0.000226071373 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 -4.163377300170 -2.663018933393 -0.000445279605 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 -6.449188370987 -1.320642572483 -0.000749525512 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -6.450941126922 1.316384626078 -0.000830783736 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -4.166913533840 2.661793498502 -0.000605906326 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 C7 Shell 7 SP 6 bf 25 - 28 0.653756305922 2.553311775010 -0.000031429581 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 29 - 32 0.657136927663 -2.548125633519 0.000089512891 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 33 - 33 -4.172788363464 -4.720002149739 -0.000382918642 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 34 - 34 -8.231038062196 -2.352002265920 -0.000923380316 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 H11 Shell 11 S 6 bf 35 - 35 -8.234157266131 2.345377764677 -0.001068889228 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -4.179060461290 4.718762061450 -0.000670157014 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 0.907517923572 3.818745017246 -1.653447309550 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 0.912667714539 -3.813199471422 -1.653305580090 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 4.409559723066 -0.000841497021 0.000572904836 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 5.799844121539 0.000139411930 2.353981138948 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 5.800522622978 0.000007592261 -2.352436597062 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 0.912278440037 -3.813212964106 1.653529959299 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 0.907096435104 3.818861893799 1.653363663399 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 325.0806515486 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) = 0.835404963012E-01 A.U. after 23 cycles NFock= 22 Conv=0.59D-08 -V/T= 1.0025 ********************************************************************** 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 -- -1.18643 -1.09961 -1.09103 -0.98898 -0.97384 Alpha occ. eigenvalues -- -0.87289 -0.84709 -0.77430 -0.75122 -0.72433 Alpha occ. eigenvalues -- -0.62458 -0.57719 -0.57545 -0.56980 -0.55314 Alpha occ. eigenvalues -- -0.54868 -0.54107 -0.51857 -0.51413 -0.50838 Alpha occ. eigenvalues -- -0.46290 -0.45754 -0.45185 -0.45016 -0.44339 Alpha occ. eigenvalues -- -0.40253 -0.35707 -0.34084 -0.32334 Alpha virt. eigenvalues -- -0.08288 -0.00589 0.00831 0.01145 0.06237 Alpha virt. eigenvalues -- 0.07864 0.09391 0.14173 0.14449 0.17536 Alpha virt. eigenvalues -- 0.17546 0.18012 0.18257 0.19086 0.19407 Alpha virt. eigenvalues -- 0.19602 0.20558 0.21200 0.22020 0.22185 Alpha virt. eigenvalues -- 0.22350 0.22618 0.23091 0.23789 0.23951 Alpha virt. eigenvalues -- 0.24082 0.26057 0.28685 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18643 -1.09961 -1.09103 -0.98898 -0.97384 1 1 C 1S 0.00376 0.39178 0.00000 -0.33866 -0.28661 2 1PX 0.00623 -0.10118 0.00000 -0.14691 0.05325 3 1PY -0.00138 -0.06788 0.00000 0.05759 -0.20149 4 1PZ 0.00000 -0.00001 -0.00219 -0.00002 0.00001 5 2 C 1S 0.00377 0.39193 0.00000 -0.34061 0.28400 6 1PX 0.00625 -0.10126 0.00000 -0.14675 -0.05378 7 1PY 0.00138 0.06766 0.00000 -0.05641 -0.20214 8 1PZ 0.00000 -0.00001 -0.00220 -0.00001 0.00000 9 3 C 1S -0.00169 0.35901 0.00000 0.06956 0.42614 10 1PX 0.00080 0.01397 0.00000 -0.19442 0.04433 11 1PY -0.00044 0.13782 0.00000 0.02906 0.00725 12 1PZ 0.00000 0.00000 -0.00043 -0.00002 0.00000 13 4 C 1S -0.00185 0.34484 0.00000 0.38020 0.18429 14 1PX -0.00062 0.11788 0.00000 -0.00652 0.08783 15 1PY -0.00021 0.06584 0.00000 0.08687 -0.13328 16 1PZ 0.00000 0.00001 -0.00009 0.00000 0.00001 17 5 C 1S -0.00185 0.34481 0.00000 0.38114 -0.18178 18 1PX -0.00062 0.11794 0.00000 -0.00592 -0.08782 19 1PY 0.00021 -0.06571 0.00000 -0.08619 -0.13396 20 1PZ 0.00000 0.00002 -0.00009 0.00000 -0.00001 21 6 C 1S -0.00169 0.35887 0.00000 0.07199 -0.42586 22 1PX 0.00079 0.01411 0.00000 -0.19395 -0.04573 23 1PY 0.00044 -0.13780 0.00000 -0.02936 0.00714 24 1PZ 0.00000 0.00001 -0.00043 -0.00002 -0.00001 25 7 C 1S 0.02565 0.12064 0.00000 -0.30473 -0.23575 26 1PX 0.02203 -0.07645 0.00000 0.09253 0.09057 27 1PY -0.01189 -0.03368 0.00000 0.04897 -0.02616 28 1PZ 0.00000 -0.00001 -0.01117 0.00001 0.00001 29 8 C 1S 0.02587 0.12086 0.00000 -0.30699 0.23405 30 1PX 0.02219 -0.07654 0.00000 0.09316 -0.08982 31 1PY 0.01193 0.03356 0.00000 -0.04861 -0.02671 32 1PZ 0.00000 -0.00001 -0.01126 0.00001 -0.00001 33 9 H 1S -0.00038 0.10419 0.00000 0.01630 0.19202 34 10 H 1S -0.00053 0.09846 0.00000 0.15473 0.07996 35 11 H 1S -0.00052 0.09845 0.00000 0.15513 -0.07888 36 12 H 1S -0.00038 0.10413 0.00000 0.01740 -0.19192 37 13 H 1S 0.01135 0.04505 0.00560 -0.12108 -0.11188 38 14 H 1S 0.01147 0.04515 0.00566 -0.12215 0.11126 39 15 S 1S 0.60935 0.00992 0.00000 -0.04684 -0.00004 40 1PX 0.23737 -0.01900 0.00007 0.07283 0.00006 41 1PY 0.00005 -0.00003 -0.00001 0.00023 -0.02369 42 1PZ 0.00004 0.00000 -0.45230 0.00001 0.00000 43 1D 0 0.07671 -0.00138 -0.00003 0.00762 0.00000 44 1D+1 -0.00001 0.00000 -0.10395 0.00000 0.00000 45 1D-1 0.00000 0.00000 -0.00006 0.00000 0.00000 46 1D+2 0.02562 0.00047 0.00002 -0.00019 0.00000 47 1D-2 0.00004 0.00000 0.00000 -0.00003 0.00236 48 16 O 1S 0.45590 -0.00613 -0.59521 0.03816 0.00001 49 1PX -0.11332 -0.00220 0.12605 0.01108 0.00001 50 1PY -0.00011 0.00000 0.00010 0.00005 -0.00557 51 1PZ -0.24618 0.00198 0.14814 -0.00709 0.00000 52 17 O 1S 0.45589 -0.00614 0.59521 0.03816 0.00001 53 1PX -0.11339 -0.00220 -0.12610 0.01107 0.00001 54 1PY -0.00010 0.00000 -0.00010 0.00005 -0.00557 55 1PZ 0.24615 -0.00198 0.14811 0.00709 0.00000 56 18 H 1S 0.01147 0.04515 -0.00565 -0.12215 0.11126 57 19 H 1S 0.01135 0.04505 -0.00560 -0.12108 -0.11188 6 7 8 9 10 O O O O O Eigenvalues -- -0.87289 -0.84709 -0.77430 -0.75122 -0.72433 1 1 C 1S -0.13316 -0.11952 -0.20264 0.04527 0.21197 2 1PX -0.15545 0.23967 -0.08509 -0.06816 -0.14152 3 1PY -0.09191 0.05363 0.29513 -0.12201 0.13120 4 1PZ -0.00002 0.00003 -0.00002 0.00000 -0.00002 5 2 C 1S 0.13108 -0.12156 -0.20360 0.04423 -0.21169 6 1PX 0.15750 0.23835 -0.08467 -0.06795 0.14104 7 1PY -0.09259 -0.05192 -0.29467 0.12260 0.13194 8 1PZ 0.00002 0.00003 0.00000 -0.00001 0.00001 9 3 C 1S -0.22761 -0.18436 0.30959 -0.02880 -0.11895 10 1PX 0.18122 -0.12418 -0.02910 0.00940 -0.30615 11 1PY -0.00738 -0.02332 -0.18832 0.07662 -0.00352 12 1PZ 0.00002 -0.00001 0.00000 0.00000 -0.00004 13 4 C 1S -0.24694 0.26901 -0.09717 -0.02734 0.26803 14 1PX -0.05399 -0.16590 0.12790 0.03885 -0.07532 15 1PY 0.17420 0.12152 -0.19908 0.02226 -0.17871 16 1PZ -0.00001 -0.00002 0.00002 0.00000 0.00000 17 5 C 1S 0.24995 0.26625 -0.09799 -0.02855 -0.26806 18 1PX 0.05232 -0.16613 0.12773 0.03909 0.07566 19 1PY 0.17313 -0.12366 0.19869 -0.02302 -0.17891 20 1PZ 0.00000 -0.00002 0.00001 0.00001 0.00001 21 6 C 1S 0.22614 -0.18615 0.30970 -0.02853 0.11861 22 1PX -0.18276 -0.12179 -0.02834 0.01088 0.30627 23 1PY -0.00731 0.02322 0.18821 -0.07662 -0.00363 24 1PZ -0.00002 -0.00001 -0.00001 0.00000 0.00004 25 7 C 1S -0.39405 0.35023 0.12306 -0.12765 -0.24279 26 1PX 0.04508 0.04773 0.07714 0.06786 -0.14093 27 1PY -0.05701 0.03393 0.14007 -0.10331 -0.10213 28 1PZ 0.00001 0.00000 0.00001 0.00001 -0.00001 29 8 C 1S 0.39717 0.34655 0.12308 -0.12679 0.24230 30 1PX -0.04412 0.04885 0.07810 0.06889 0.14099 31 1PY -0.05766 -0.03338 -0.14021 0.10324 -0.10216 32 1PZ -0.00001 0.00001 0.00001 0.00001 0.00002 33 9 H 1S -0.09864 -0.06702 0.25242 -0.05992 -0.05051 34 10 H 1S -0.13334 0.16903 -0.04949 -0.03978 0.21755 35 11 H 1S 0.13508 0.16744 -0.05008 -0.04068 -0.21771 36 12 H 1S 0.09817 -0.06779 0.25242 -0.05981 0.05004 37 13 H 1S -0.19672 0.17766 0.11341 -0.09099 -0.16372 38 14 H 1S 0.19840 0.17587 0.11356 -0.09043 0.16355 39 15 S 1S 0.00106 0.16447 0.14552 0.48678 -0.00128 40 1PX -0.00097 -0.13200 -0.05029 -0.08267 -0.00007 41 1PY -0.06730 0.00000 -0.00033 -0.00037 -0.10750 42 1PZ 0.00000 -0.00002 -0.00001 -0.00001 0.00000 43 1D 0 -0.00011 -0.01372 -0.00454 -0.00591 -0.00002 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 -0.00002 -0.00335 -0.00435 -0.00473 0.00001 47 1D-2 0.00728 0.00001 0.00003 0.00001 0.00752 48 16 O 1S -0.00085 -0.12751 -0.13190 -0.46282 0.00134 49 1PX -0.00029 -0.04724 -0.04708 -0.15794 0.00044 50 1PY -0.01864 -0.00001 -0.00014 -0.00022 -0.04542 51 1PZ -0.00006 -0.01838 -0.05258 -0.23355 0.00086 52 17 O 1S -0.00085 -0.12751 -0.13190 -0.46282 0.00134 53 1PX -0.00029 -0.04724 -0.04710 -0.15801 0.00043 54 1PY -0.01864 -0.00001 -0.00014 -0.00021 -0.04542 55 1PZ 0.00006 0.01837 0.05256 0.23351 -0.00085 56 18 H 1S 0.19840 0.17587 0.11356 -0.09043 0.16355 57 19 H 1S -0.19672 0.17766 0.11341 -0.09099 -0.16372 11 12 13 14 15 O O O O O Eigenvalues -- -0.62458 -0.57719 -0.57545 -0.56980 -0.55314 1 1 C 1S -0.10273 0.04352 -0.19679 0.00000 0.12713 2 1PX -0.19095 -0.16594 -0.09832 -0.00001 -0.05081 3 1PY 0.02101 0.26347 -0.08869 0.00000 0.04271 4 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0.00000 0.00000 1.72283 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.42231 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 0.84489 57 19 H 1S 0.00000 0.84493 Gross orbital populations: 1 1 1 C 1S 1.08716 2 1PX 0.92962 3 1PY 0.96270 4 1PZ 0.97472 5 2 C 1S 1.08709 6 1PX 0.92939 7 1PY 0.96286 8 1PZ 0.97543 9 3 C 1S 1.10504 10 1PX 0.97348 11 1PY 1.06986 12 1PZ 1.03623 13 4 C 1S 1.10383 14 1PX 1.03589 15 1PY 0.99547 16 1PZ 1.00693 17 5 C 1S 1.10384 18 1PX 1.03600 19 1PY 0.99532 20 1PZ 1.00663 21 6 C 1S 1.10507 22 1PX 0.97353 23 1PY 1.06994 24 1PZ 1.03640 25 7 C 1S 1.17568 26 1PX 1.06032 27 1PY 1.10661 28 1PZ 1.16807 29 8 C 1S 1.17547 30 1PX 1.05992 31 1PY 1.10646 32 1PZ 1.16811 33 9 H 1S 0.84830 34 10 H 1S 0.85403 35 11 H 1S 0.85405 36 12 H 1S 0.84825 37 13 H 1S 0.84493 38 14 H 1S 0.84489 39 15 S 1S 1.54083 40 1PX 0.80950 41 1PY 0.76041 42 1PZ 0.68700 43 1D 0 0.16383 44 1D+1 0.11353 45 1D-1 0.08014 46 1D+2 0.01056 47 1D-2 0.03775 48 16 O 1S 1.88502 49 1PX 1.68452 50 1PY 1.72283 51 1PZ 1.42220 52 17 O 1S 1.88502 53 1PX 1.68441 54 1PY 1.72283 55 1PZ 1.42231 56 18 H 1S 0.84489 57 19 H 1S 0.84493 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.954191 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.954763 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.184609 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142115 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.141792 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.184938 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.510674 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.509957 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.848304 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.854028 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.854055 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848247 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.844930 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.844892 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.203532 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.714574 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.714575 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844894 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 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 0.844931 Mulliken charges: 1 1 C 0.045809 2 C 0.045237 3 C -0.184609 4 C -0.142115 5 C -0.141792 6 C -0.184938 7 C -0.510674 8 C -0.509957 9 H 0.151696 10 H 0.145972 11 H 0.145945 12 H 0.151753 13 H 0.155070 14 H 0.155108 15 S 1.796468 16 O -0.714574 17 O -0.714575 18 H 0.155106 19 H 0.155069 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.045809 2 C 0.045237 3 C -0.032913 4 C 0.003857 5 C 0.004153 6 C -0.033185 7 C -0.200535 8 C -0.199743 15 S 1.796468 16 O -0.714574 17 O -0.714575 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.9612 Y= -0.0107 Z= -0.0004 Tot= 2.9612 N-N= 3.250806515486D+02 E-N=-5.790322389400D+02 KE=-3.390135739760D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.186428 -0.889192 2 O -1.099610 -1.108016 3 O -1.091029 -0.837185 4 O -0.988980 -1.003903 5 O -0.973839 -0.990942 6 O -0.872892 -0.897164 7 O -0.847087 -0.852405 8 O -0.774299 -0.765219 9 O -0.751217 -0.620917 10 O -0.724331 -0.729633 11 O -0.624585 -0.621140 12 O -0.577193 -0.494300 13 O -0.575447 -0.549010 14 O -0.569801 -0.407846 15 O -0.553141 -0.433742 16 O -0.548676 -0.528339 17 O -0.541072 -0.399188 18 O -0.518569 -0.501574 19 O -0.514126 -0.545454 20 O -0.508384 -0.491625 21 O -0.462903 -0.461985 22 O -0.457536 -0.258401 23 O -0.451850 -0.441144 24 O -0.450160 -0.260109 25 O -0.443386 -0.422120 26 O -0.402532 -0.320344 27 O -0.357068 -0.393692 28 O -0.340836 -0.389264 29 O -0.323338 -0.336826 30 V -0.082880 -0.277208 31 V -0.005885 -0.147140 32 V 0.008309 -0.282644 33 V 0.011451 -0.283801 34 V 0.062367 -0.080746 35 V 0.078636 -0.063537 36 V 0.093911 -0.241354 37 V 0.141730 -0.205276 38 V 0.144489 -0.205424 39 V 0.175357 -0.227169 40 V 0.175465 -0.207633 41 V 0.180122 -0.176157 42 V 0.182569 -0.187457 43 V 0.190865 -0.195052 44 V 0.194071 -0.259175 45 V 0.196024 -0.255236 46 V 0.205580 -0.241967 47 V 0.212004 -0.250981 48 V 0.220199 -0.259650 49 V 0.221847 -0.248710 50 V 0.223503 -0.235174 51 V 0.226185 -0.220118 52 V 0.230914 -0.197426 53 V 0.237893 -0.114094 54 V 0.239507 -0.102420 55 V 0.240822 -0.093868 56 V 0.260567 -0.065790 57 V 0.286852 -0.014526 Total kinetic energy from orbitals=-3.390135739760D+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 -0.034818998 0.010421461 0.000004635 2 6 -0.034774217 -0.010501897 0.000004253 3 6 -0.000844114 0.001773019 0.000000287 4 6 0.000100322 -0.000340568 -0.000000035 5 6 0.000096531 0.000341283 0.000000027 6 6 -0.000812642 -0.001758920 0.000000139 7 6 -0.022095054 -0.027350563 0.000003696 8 6 -0.022414661 0.027503348 0.000003331 9 1 0.000202290 -0.000594931 -0.000000068 10 1 -0.000496621 -0.000233832 0.000000045 11 1 -0.000493703 0.000233736 0.000000034 12 1 0.000198176 0.000595335 0.000000046 13 1 -0.005942530 0.014950186 0.003828137 14 1 -0.005876094 -0.014883223 0.003794252 15 16 0.102419699 -0.000322319 -0.000015530 16 8 0.018682743 0.000050775 -0.016522598 17 8 0.018687907 0.000049770 0.016517881 18 1 -0.005875936 -0.014882684 -0.003792318 19 1 -0.005943097 0.014950024 -0.003826216 ------------------------------------------------------------------- Cartesian Forces: Max 0.102419699 RMS 0.017753998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.069960359 RMS 0.013573851 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00443 0.00983 0.01431 0.01626 0.02081 Eigenvalues --- 0.02099 0.02104 0.02118 0.02136 0.02141 Eigenvalues --- 0.02281 0.03341 0.03845 0.05210 0.05519 Eigenvalues --- 0.05644 0.09605 0.10501 0.10526 0.12296 Eigenvalues --- 0.12515 0.13990 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22538 0.23496 0.24180 Eigenvalues --- 0.24677 0.32036 0.32605 0.32605 0.32607 Eigenvalues --- 0.32607 0.33152 0.34873 0.34874 0.34984 Eigenvalues --- 0.34984 0.38945 0.41762 0.44117 0.45684 Eigenvalues --- 0.46124 0.46703 0.97543 0.975431000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.84317027D-02 EMin= 4.42548073D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.847 Iteration 1 RMS(Cart)= 0.05018097 RMS(Int)= 0.00201196 Iteration 2 RMS(Cart)= 0.00223708 RMS(Int)= 0.00132876 Iteration 3 RMS(Cart)= 0.00000249 RMS(Int)= 0.00132875 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00132875 Iteration 1 RMS(Cart)= 0.00006153 RMS(Int)= 0.00000987 Iteration 2 RMS(Cart)= 0.00000250 RMS(Int)= 0.00001006 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00001008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68293 0.01122 0.00000 0.03356 0.03429 2.71723 R2 2.63216 0.00038 0.00000 0.00216 0.00221 2.63437 R3 2.81668 -0.02416 0.00000 -0.04976 -0.04945 2.76723 R4 2.63217 0.00036 0.00000 0.00213 0.00218 2.63435 R5 2.81666 -0.02409 0.00000 -0.04963 -0.04931 2.76735 R6 2.65083 -0.00102 0.00000 -0.00336 -0.00341 2.64742 R7 2.05700 -0.00059 0.00000 -0.00130 -0.00130 2.05571 R8 2.63703 -0.00191 0.00000 -0.00629 -0.00639 2.63064 R9 2.05881 -0.00055 0.00000 -0.00120 -0.00120 2.05761 R10 2.65083 -0.00102 0.00000 -0.00335 -0.00341 2.64743 R11 2.05881 -0.00054 0.00000 -0.00119 -0.00119 2.05762 R12 2.05700 -0.00059 0.00000 -0.00130 -0.00130 2.05571 R13 2.09750 -0.01131 0.00000 -0.02630 -0.02630 2.07120 R14 4.54200 -0.06992 0.00000 0.00000 0.00000 4.54200 R15 2.09750 -0.01131 0.00000 -0.02630 -0.02630 2.07120 R16 2.09748 -0.01126 0.00000 -0.02617 -0.02617 2.07132 R17 4.53534 -0.06996 0.00000 0.00000 0.00000 4.53534 R18 2.09748 -0.01125 0.00000 -0.02616 -0.02616 2.07131 R19 2.73339 -0.02373 0.00000 -0.01983 -0.01983 2.71356 R20 2.73339 -0.02373 0.00000 -0.01983 -0.01983 2.71356 A1 2.09653 -0.00266 0.00000 -0.01141 -0.01157 2.08497 A2 2.01453 0.01530 0.00000 0.07222 0.07300 2.08754 A3 2.17212 -0.01265 0.00000 -0.06081 -0.06144 2.11068 A4 2.09652 -0.00265 0.00000 -0.01137 -0.01153 2.08499 A5 2.01454 0.01535 0.00000 0.07232 0.07312 2.08766 A6 2.17213 -0.01270 0.00000 -0.06095 -0.06159 2.11054 A7 2.08420 0.00211 0.00000 0.01280 0.01296 2.09716 A8 2.10176 -0.00084 0.00000 -0.00550 -0.00558 2.09619 A9 2.09722 -0.00127 0.00000 -0.00730 -0.00738 2.08984 A10 2.10246 0.00054 0.00000 -0.00142 -0.00142 2.10105 A11 2.08589 -0.00032 0.00000 0.00051 0.00051 2.08640 A12 2.09483 -0.00022 0.00000 0.00091 0.00091 2.09574 A13 2.10246 0.00054 0.00000 -0.00141 -0.00141 2.10105 A14 2.09483 -0.00022 0.00000 0.00090 0.00090 2.09573 A15 2.08589 -0.00032 0.00000 0.00051 0.00051 2.08641 A16 2.08419 0.00211 0.00000 0.01281 0.01297 2.09716 A17 2.10177 -0.00085 0.00000 -0.00552 -0.00560 2.09617 A18 2.09722 -0.00126 0.00000 -0.00729 -0.00737 2.08985 A19 1.94822 0.01468 0.00000 0.05737 0.05262 2.00084 A20 2.09997 -0.03487 0.00000 -0.11987 -0.12036 1.97961 A21 1.94822 0.01468 0.00000 0.05737 0.05262 2.00084 A22 1.81247 0.00360 0.00000 -0.01651 -0.01550 1.79697 A23 1.81600 0.00136 0.00000 0.05326 0.05020 1.86620 A24 1.81246 0.00360 0.00000 -0.01651 -0.01550 1.79696 A25 1.94825 0.01464 0.00000 0.05716 0.05243 2.00067 A26 2.10214 -0.03496 0.00000 -0.12020 -0.12067 1.98147 A27 1.94826 0.01464 0.00000 0.05715 0.05242 2.00069 A28 1.81115 0.00370 0.00000 -0.01601 -0.01502 1.79612 A29 1.81604 0.00134 0.00000 0.05316 0.05013 1.86617 A30 1.81113 0.00370 0.00000 -0.01600 -0.01502 1.79612 A31 1.19360 0.03918 0.00000 0.09552 0.09491 1.28851 A32 2.00479 -0.01224 0.00000 -0.02574 -0.02511 1.97968 A33 2.00480 -0.01224 0.00000 -0.02574 -0.02511 1.97969 A34 2.00548 -0.01225 0.00000 -0.02610 -0.02551 1.97997 A35 2.00547 -0.01225 0.00000 -0.02610 -0.02551 1.97996 A36 2.07412 0.01547 0.00000 0.02769 0.02621 2.10033 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D4 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D9 2.12947 -0.01015 0.00000 -0.06964 -0.07214 2.05733 D10 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D11 -2.12948 0.01015 0.00000 0.06963 0.07214 -2.05735 D12 -1.01213 -0.01015 0.00000 -0.06964 -0.07214 -1.08427 D13 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D14 1.01210 0.01015 0.00000 0.06963 0.07214 1.08424 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D17 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D18 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D19 -2.12939 0.01012 0.00000 0.06945 0.07193 -2.05746 D20 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D21 2.12946 -0.01012 0.00000 -0.06944 -0.07193 2.05753 D22 1.01220 0.01012 0.00000 0.06945 0.07193 1.08413 D23 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D24 -1.01213 -0.01012 0.00000 -0.06944 -0.07193 -1.08406 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D35 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D38 -1.89190 -0.00332 0.00000 -0.01127 -0.01072 -1.90261 D39 1.89194 0.00332 0.00000 0.01127 0.01072 1.90266 D40 -2.19423 0.00197 0.00000 0.02325 0.02192 -2.17232 D41 2.19703 -0.00135 0.00000 0.01198 0.01120 2.20823 D42 -0.30232 0.00529 0.00000 0.03452 0.03263 -0.26968 D43 2.19427 -0.00197 0.00000 -0.02325 -0.02191 2.17235 D44 0.30235 -0.00529 0.00000 -0.03452 -0.03263 0.26971 D45 -2.19700 0.00135 0.00000 -0.01197 -0.01120 -2.20820 D46 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D47 1.89094 0.00337 0.00000 0.01188 0.01131 1.90225 D48 -1.89101 -0.00337 0.00000 -0.01187 -0.01131 -1.90232 D49 2.19464 -0.00198 0.00000 -0.02337 -0.02205 2.17259 D50 -2.19758 0.00138 0.00000 -0.01150 -0.01074 -2.20831 D51 0.30366 -0.00535 0.00000 -0.03525 -0.03336 0.27031 D52 -2.19472 0.00198 0.00000 0.02337 0.02205 -2.17267 D53 -0.30375 0.00535 0.00000 0.03525 0.03336 -0.27039 D54 2.19749 -0.00138 0.00000 0.01150 0.01074 2.20823 Item Value Threshold Converged? Maximum Force 0.035371 0.000450 NO RMS Force 0.009689 0.000300 NO Maximum Displacement 0.219457 0.001800 NO RMS Displacement 0.051125 0.001200 NO Predicted change in Energy=-2.143288D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.067299 -0.720618 -0.000172 2 6 0 1.067267 0.717278 -0.000131 3 6 0 2.281025 1.402938 -0.000248 4 6 0 3.489625 0.694444 -0.000408 5 6 0 3.489670 -0.697629 -0.000450 6 6 0 2.281114 -1.406202 -0.000332 7 6 0 -0.205846 -1.444108 -0.000039 8 6 0 -0.205879 1.440895 0.000028 9 1 0 2.293180 2.490705 -0.000216 10 1 0 4.431839 1.240161 -0.000499 11 1 0 4.431924 -1.243282 -0.000576 12 1 0 2.293327 -2.493967 -0.000366 13 1 0 -0.373097 -2.074824 -0.880667 14 1 0 -0.372863 2.071759 -0.880623 15 16 0 -2.126185 0.001304 0.000275 16 8 0 -2.840287 0.001651 1.246077 17 8 0 -2.840648 0.001721 -1.245320 18 1 0 -0.372648 2.071768 0.880713 19 1 0 -0.372870 -2.074889 0.880586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.437895 0.000000 3 C 2.445940 1.394037 0.000000 4 C 2.805364 2.422466 1.400956 0.000000 5 C 2.422481 2.805352 2.423470 1.392073 0.000000 6 C 1.394050 2.445933 2.809140 2.423471 1.400957 7 C 1.464355 2.508466 3.780238 4.269650 3.770155 8 C 2.508609 1.464419 2.487193 3.770138 4.269704 9 H 3.437350 2.155900 1.087834 2.158248 3.405446 10 H 3.894199 3.404960 2.156965 1.088841 2.154696 11 H 3.404979 3.894189 3.410110 2.154695 1.088843 12 H 2.155901 3.437341 3.896924 3.405450 2.158255 13 H 2.164228 3.262794 4.462548 4.833666 4.194332 14 H 3.262917 2.164223 2.874978 4.194113 4.833567 15 S 3.274067 3.272729 4.624725 5.658425 5.659182 16 O 4.164616 4.163428 5.453876 6.488565 6.489312 17 O 4.164639 4.163450 5.453912 6.488608 6.489355 18 H 3.262947 2.164229 2.874962 4.194109 4.833581 19 H 2.164225 3.262798 4.462545 4.833655 4.194316 6 7 8 9 10 6 C 0.000000 7 C 2.487249 0.000000 8 C 3.780357 2.885003 0.000000 9 H 3.896925 4.661317 2.710608 0.000000 10 H 3.410110 5.358491 4.642061 2.477443 0.000000 11 H 2.156971 4.642116 5.358547 4.303125 2.483443 12 H 1.087834 2.710732 4.661455 4.984671 4.303132 13 H 2.875219 1.096029 3.628204 5.359877 5.903494 14 H 4.462591 3.628312 1.096093 2.838734 4.954930 15 S 4.626593 2.403523 2.400000 5.072268 6.674014 16 O 5.455670 3.253199 3.250256 5.839616 7.481422 17 O 5.455703 3.253203 3.250250 5.839650 7.481470 18 H 4.462619 3.628351 1.096092 2.838694 4.954918 19 H 2.875203 1.096030 3.628223 5.359877 5.903482 11 12 13 14 15 11 H 0.000000 12 H 2.477461 0.000000 13 H 4.955225 2.839089 0.000000 14 H 5.903385 5.359969 4.146583 0.000000 15 S 6.675163 5.075280 2.856516 2.852526 0.000000 16 O 7.482583 5.842577 3.862876 3.859583 1.435954 17 O 7.482629 5.842608 3.245585 3.241609 1.435954 18 H 5.903401 5.360005 4.505184 1.761335 2.852522 19 H 4.955206 2.839068 1.761253 4.505169 2.856508 16 17 18 19 16 O 0.000000 17 O 2.491397 0.000000 18 H 3.241622 3.859551 0.000000 19 H 3.245573 3.862864 4.146656 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 -0.930549 0.719486 -0.000153 2 6 0 -0.929518 -0.718409 -0.000112 3 6 0 -2.142799 -1.404914 -0.000228 4 6 0 -3.351891 -0.697260 -0.000388 5 6 0 -3.352904 0.694813 -0.000431 6 6 0 -2.144841 1.404225 -0.000312 7 6 0 0.342092 1.443861 -0.000020 8 6 0 0.344131 -1.441142 0.000048 9 1 0 -2.154198 -2.492688 -0.000197 10 1 0 -4.293726 -1.243631 -0.000480 11 1 0 -4.295537 1.239811 -0.000556 12 1 0 -2.157809 2.491982 -0.000347 13 1 0 0.508905 2.074693 -0.880647 14 1 0 0.511553 -2.071890 -0.880603 15 16 0 2.263436 -0.000217 0.000294 16 8 0 2.977537 -0.000067 1.246096 17 8 0 2.977899 -0.000137 -1.245301 18 1 0 0.511339 -2.071898 0.880732 19 1 0 0.508678 2.074757 0.880606 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4409227 0.5315631 0.4802835 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 326.7533309676 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\Chelotropic\PM6_SO2_OPTIMISED_ABOVE_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000009 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) = 0.586653395845E-01 A.U. after 18 cycles NFock= 17 Conv=0.27D-08 -V/T= 1.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018077937 0.019865187 0.000002806 2 6 -0.018073301 -0.019891272 0.000001818 3 6 0.000750381 0.000209630 0.000000083 4 6 0.001625929 0.000343076 -0.000000170 5 6 0.001621569 -0.000343210 -0.000000172 6 6 0.000756407 -0.000200020 0.000000068 7 6 -0.039812279 0.002742875 0.000006476 8 6 -0.040067553 -0.002661261 0.000005176 9 1 0.000058608 0.000338858 -0.000000020 10 1 0.000010349 0.000098994 -0.000000006 11 1 0.000010537 -0.000099203 -0.000000038 12 1 0.000055996 -0.000338253 0.000000018 13 1 -0.004196691 0.009673285 0.000832034 14 1 -0.004143888 -0.009628473 0.000829360 15 16 0.103692117 -0.000198518 -0.000015530 16 8 0.012063441 0.000022083 -0.008399312 17 8 0.012066127 0.000021510 0.008396197 18 1 -0.004143284 -0.009628143 -0.000828041 19 1 -0.004196526 0.009672857 -0.000830749 ------------------------------------------------------------------- Cartesian Forces: Max 0.103692117 RMS 0.016902653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.070686105 RMS 0.010966918 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.49D-02 DEPred=-2.14D-02 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 3.68D-01 DXNew= 5.0454D-01 1.1054D+00 Trust test= 1.16D+00 RLast= 3.68D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00442 0.01059 0.01416 0.01639 0.02081 Eigenvalues --- 0.02099 0.02104 0.02118 0.02136 0.02141 Eigenvalues --- 0.02608 0.04133 0.04536 0.05068 0.05849 Eigenvalues --- 0.05888 0.08473 0.08896 0.09284 0.11464 Eigenvalues --- 0.12152 0.13108 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.17534 0.22000 0.22835 0.24207 Eigenvalues --- 0.24682 0.32233 0.32299 0.32605 0.32606 Eigenvalues --- 0.32607 0.33441 0.34873 0.34877 0.34984 Eigenvalues --- 0.34996 0.40447 0.41742 0.44443 0.45882 Eigenvalues --- 0.46119 0.47050 0.95786 0.975431000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.70978959D-03 EMin= 4.42007146D-03 Quartic linear search produced a step of 1.24609. Iteration 1 RMS(Cart)= 0.06403767 RMS(Int)= 0.00620176 Iteration 2 RMS(Cart)= 0.00479544 RMS(Int)= 0.00526441 Iteration 3 RMS(Cart)= 0.00002338 RMS(Int)= 0.00526437 Iteration 4 RMS(Cart)= 0.00000035 RMS(Int)= 0.00526437 Iteration 1 RMS(Cart)= 0.00020194 RMS(Int)= 0.00003553 Iteration 2 RMS(Cart)= 0.00001011 RMS(Int)= 0.00003637 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00003645 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71723 -0.00740 0.04273 -0.05753 -0.01261 2.70462 R2 2.63437 0.00306 0.00275 0.01392 0.01681 2.65118 R3 2.76723 -0.00838 -0.06162 0.03198 -0.02855 2.73868 R4 2.63435 0.00306 0.00272 0.01399 0.01684 2.65119 R5 2.76735 -0.00834 -0.06144 0.03191 -0.02840 2.73895 R6 2.64742 0.00073 -0.00425 0.00572 0.00134 2.64876 R7 2.05571 0.00034 -0.00161 0.00405 0.00243 2.05814 R8 2.63064 -0.00091 -0.00796 -0.00045 -0.00869 2.62195 R9 2.05761 0.00006 -0.00149 0.00213 0.00064 2.05825 R10 2.64743 0.00073 -0.00424 0.00570 0.00132 2.64875 R11 2.05762 0.00006 -0.00148 0.00212 0.00064 2.05826 R12 2.05571 0.00034 -0.00162 0.00404 0.00243 2.05813 R13 2.07120 -0.00559 -0.03278 0.00109 -0.03168 2.03951 R14 4.54200 -0.07066 0.00000 0.00000 0.00000 4.54200 R15 2.07120 -0.00559 -0.03278 0.00109 -0.03168 2.03951 R16 2.07132 -0.00558 -0.03260 0.00101 -0.03159 2.03972 R17 4.53534 -0.07069 0.00000 0.00000 0.00000 4.53534 R18 2.07131 -0.00558 -0.03260 0.00101 -0.03159 2.03972 R19 2.71356 -0.01329 -0.02471 -0.00259 -0.02730 2.68626 R20 2.71356 -0.01329 -0.02471 -0.00259 -0.02730 2.68626 A1 2.08497 -0.00056 -0.01441 -0.00271 -0.01752 2.06744 A2 2.08754 0.00529 0.09097 0.00959 0.10263 2.19017 A3 2.11068 -0.00473 -0.07655 -0.00689 -0.08511 2.02558 A4 2.08499 -0.00056 -0.01437 -0.00275 -0.01754 2.06745 A5 2.08766 0.00532 0.09111 0.00956 0.10278 2.19043 A6 2.11054 -0.00476 -0.07674 -0.00681 -0.08524 2.02530 A7 2.09716 0.00205 0.01615 0.01622 0.03279 2.12995 A8 2.09619 -0.00097 -0.00695 -0.00879 -0.01595 2.08024 A9 2.08984 -0.00108 -0.00920 -0.00743 -0.01684 2.07300 A10 2.10105 -0.00149 -0.00177 -0.01350 -0.01526 2.08578 A11 2.08640 0.00066 0.00063 0.00595 0.00658 2.09298 A12 2.09574 0.00083 0.00113 0.00754 0.00868 2.10442 A13 2.10105 -0.00149 -0.00176 -0.01349 -0.01526 2.08579 A14 2.09573 0.00083 0.00113 0.00755 0.00868 2.10441 A15 2.08641 0.00066 0.00064 0.00594 0.00658 2.09298 A16 2.09716 0.00205 0.01616 0.01622 0.03279 2.12995 A17 2.09617 -0.00097 -0.00698 -0.00880 -0.01598 2.08019 A18 2.08985 -0.00108 -0.00918 -0.00742 -0.01681 2.07304 A19 2.00084 0.00714 0.06557 0.00861 0.05211 2.05295 A20 1.97961 -0.01834 -0.14998 -0.01237 -0.16367 1.81594 A21 2.00084 0.00714 0.06557 0.00861 0.05212 2.05295 A22 1.79697 0.00093 -0.01932 -0.03635 -0.05231 1.74465 A23 1.86620 0.00154 0.06256 0.06213 0.11255 1.97875 A24 1.79696 0.00093 -0.01931 -0.03634 -0.05230 1.74465 A25 2.00067 0.00711 0.06533 0.00839 0.05181 2.05248 A26 1.98147 -0.01838 -0.15037 -0.01234 -0.16400 1.81746 A27 2.00069 0.00711 0.06533 0.00838 0.05180 2.05248 A28 1.79612 0.00099 -0.01872 -0.03590 -0.05137 1.74475 A29 1.86617 0.00153 0.06246 0.06187 0.11237 1.97854 A30 1.79612 0.00099 -0.01871 -0.03590 -0.05136 1.74476 A31 1.28851 0.02611 0.11827 0.00555 0.12227 1.41077 A32 1.97968 -0.00834 -0.03129 -0.01484 -0.04360 1.93609 A33 1.97969 -0.00834 -0.03129 -0.01484 -0.04360 1.93609 A34 1.97997 -0.00835 -0.03179 -0.01500 -0.04437 1.93560 A35 1.97996 -0.00835 -0.03179 -0.01500 -0.04437 1.93559 A36 2.10033 0.01083 0.03266 0.03708 0.06520 2.16553 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D4 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D9 2.05733 -0.00727 -0.08990 -0.05100 -0.14793 1.90939 D10 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00003 D11 -2.05735 0.00727 0.08989 0.05097 0.14790 -1.90945 D12 -1.08427 -0.00727 -0.08990 -0.05100 -0.14793 -1.23220 D13 3.14157 0.00000 0.00000 -0.00001 -0.00001 3.14156 D14 1.08424 0.00727 0.08989 0.05097 0.14790 1.23214 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D17 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D18 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -2.05746 0.00723 0.08963 0.05059 0.14719 -1.91027 D20 0.00004 0.00000 0.00000 0.00001 0.00000 0.00004 D21 2.05753 -0.00723 -0.08963 -0.05058 -0.14718 1.91035 D22 1.08413 0.00723 0.08963 0.05059 0.14719 1.23133 D23 -3.14156 0.00000 0.00000 0.00001 0.00001 -3.14155 D24 -1.08406 -0.00723 -0.08963 -0.05058 -0.14717 -1.23124 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D35 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00003 0.00000 0.00000 0.00001 0.00001 0.00003 D38 -1.90261 -0.00148 -0.01336 0.01220 0.00065 -1.90197 D39 1.90266 0.00148 0.01335 -0.01218 -0.00063 1.90203 D40 -2.17232 0.00114 0.02731 0.02136 0.04385 -2.12846 D41 2.20823 -0.00033 0.01396 0.03355 0.04449 2.25272 D42 -0.26968 0.00262 0.04066 0.00917 0.04321 -0.22647 D43 2.17235 -0.00114 -0.02731 -0.02134 -0.04383 2.12853 D44 0.26971 -0.00262 -0.04066 -0.00915 -0.04319 0.22653 D45 -2.20820 0.00033 -0.01395 -0.03353 -0.04446 -2.25266 D46 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00004 D47 1.90225 0.00150 0.01410 -0.01200 0.00025 1.90250 D48 -1.90232 -0.00150 -0.01409 0.01199 -0.00026 -1.90258 D49 2.17259 -0.00115 -0.02747 -0.02140 -0.04406 2.12854 D50 -2.20831 0.00035 -0.01338 -0.03339 -0.04380 -2.25211 D51 0.27031 -0.00266 -0.04156 -0.00940 -0.04431 0.22599 D52 -2.17267 0.00115 0.02747 0.02139 0.04405 -2.12862 D53 -0.27039 0.00266 0.04157 0.00939 0.04431 -0.22608 D54 2.20823 -0.00035 0.01338 0.03339 0.04379 2.25202 Item Value Threshold Converged? Maximum Force 0.018662 0.000450 NO RMS Force 0.005107 0.000300 NO Maximum Displacement 0.321906 0.001800 NO RMS Displacement 0.065234 0.001200 NO Predicted change in Energy=-1.308817D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.005064 -0.717412 -0.000168 2 6 0 1.004904 0.713810 -0.000129 3 6 0 2.238273 1.382435 -0.000244 4 6 0 3.458215 0.692216 -0.000399 5 6 0 3.458366 -0.695258 -0.000440 6 6 0 2.238586 -1.385749 -0.000323 7 6 0 -0.174881 -1.558865 -0.000053 8 6 0 -0.175123 1.555396 0.000019 9 1 0 2.252075 2.471468 -0.000214 10 1 0 4.395906 1.246335 -0.000488 11 1 0 4.396182 -1.249170 -0.000562 12 1 0 2.252590 -2.474776 -0.000355 13 1 0 -0.398022 -2.108009 -0.901972 14 1 0 -0.397385 2.105097 -0.901910 15 16 0 -2.003607 0.000840 0.000265 16 8 0 -2.669941 0.001830 1.255926 17 8 0 -2.670324 0.001899 -1.255193 18 1 0 -0.397148 2.105114 0.901997 19 1 0 -0.397782 -2.108095 0.901874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.431223 0.000000 3 C 2.435193 1.402947 0.000000 4 C 2.829312 2.453406 1.401664 0.000000 5 C 2.453402 2.829302 2.409447 1.387474 0.000000 6 C 1.402944 2.435184 2.768184 2.409446 1.401656 7 C 1.449245 2.560653 3.804544 4.273962 3.734474 8 C 2.560957 1.449389 2.419586 3.734465 4.274071 9 H 3.424033 2.155180 1.089120 2.149538 3.388701 10 H 3.918432 3.432561 2.161921 1.089179 2.156099 11 H 3.432557 3.918425 3.403221 2.156098 1.089182 12 H 2.155145 3.424005 3.857238 3.388712 2.149553 13 H 2.171557 3.277832 4.466135 4.850222 4.204801 14 H 3.278195 2.171474 2.877835 4.204118 4.849892 15 S 3.093217 3.091839 4.461206 5.505407 5.506151 16 O 3.949778 3.948301 5.251153 6.293591 6.294485 17 O 3.949807 3.948329 5.251201 6.293651 6.294543 18 H 3.278224 2.171476 2.877803 4.204096 4.849893 19 H 2.171555 3.277848 4.466140 4.850211 4.204777 6 7 8 9 10 6 C 0.000000 7 C 2.419668 0.000000 8 C 3.804777 3.114261 0.000000 9 H 3.857241 4.704647 2.594317 0.000000 10 H 3.403218 5.362950 4.581465 2.469202 0.000000 11 H 2.161914 4.581542 5.363060 4.294222 2.495504 12 H 1.089118 2.594516 4.704900 4.946245 4.294237 13 H 2.878599 1.079263 3.779393 5.367289 5.919969 14 H 4.466230 3.779877 1.079374 2.822574 4.952340 15 S 4.463052 2.403522 2.400000 4.920858 6.519588 16 O 5.253302 3.199778 3.196090 5.648296 7.283788 17 O 5.253348 3.199781 3.196082 5.648342 7.283853 18 H 4.466251 3.779925 1.079374 2.822514 4.952307 19 H 2.878573 1.079264 3.779429 5.367300 5.919957 11 12 13 14 15 11 H 0.000000 12 H 2.469230 0.000000 13 H 4.953235 2.823681 0.000000 14 H 5.919613 5.367533 4.213106 0.000000 15 S 6.520723 4.923809 2.799854 2.796743 0.000000 16 O 7.285181 5.651826 3.777507 3.774189 1.421509 17 O 7.285244 5.651869 3.120871 3.116811 1.421509 18 H 5.919615 5.367564 4.583089 1.803907 2.796748 19 H 4.953204 2.823640 1.803846 4.583081 2.799854 16 17 18 19 16 O 0.000000 17 O 2.511119 0.000000 18 H 3.116834 3.774163 0.000000 19 H 3.120873 3.777494 4.213209 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 -0.832316 0.716256 -0.000146 2 6 0 -0.831131 -0.714966 -0.000107 3 6 0 -2.064021 -1.384474 -0.000222 4 6 0 -3.284457 -0.695129 -0.000377 5 6 0 -3.285601 0.692345 -0.000418 6 6 0 -2.066316 1.383709 -0.000301 7 6 0 0.347026 1.558553 -0.000031 8 6 0 0.349498 -1.555707 0.000041 9 1 0 -2.077043 -2.473517 -0.000192 10 1 0 -4.221750 -1.249919 -0.000466 11 1 0 -4.223814 1.245585 -0.000540 12 1 0 -2.081100 2.472726 -0.000333 13 1 0 0.569774 2.107857 -0.901950 14 1 0 0.572154 -2.105249 -0.901888 15 16 0 2.176869 0.000158 0.000287 16 8 0 2.843204 -0.000354 1.255948 17 8 0 2.843587 -0.000423 -1.255170 18 1 0 0.571917 -2.105265 0.902019 19 1 0 0.569534 2.107943 0.901896 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3497807 0.5677950 0.5065290 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 329.2210317817 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\Chelotropic\PM6_SO2_OPTIMISED_ABOVE_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000001 -0.000014 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) = 0.445295392408E-01 A.U. after 18 cycles NFock= 17 Conv=0.43D-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 0.002497779 0.010506740 0.000000006 2 6 0.002497432 -0.010459379 -0.000000655 3 6 0.005682254 -0.000166420 -0.000000391 4 6 -0.002843773 0.005912548 0.000000498 5 6 -0.002835648 -0.005911333 0.000000147 6 6 0.005670447 0.000155185 -0.000000288 7 6 -0.055916214 0.038504022 0.000009221 8 6 -0.056044292 -0.038507716 0.000007294 9 1 -0.000018078 0.000719225 0.000000008 10 1 -0.000479294 0.000111577 0.000000044 11 1 -0.000479732 -0.000111571 0.000000029 12 1 -0.000017026 -0.000721126 -0.000000010 13 1 -0.001212142 0.001201310 -0.001167664 14 1 -0.001190646 -0.001184001 -0.001150675 15 16 0.103700483 -0.000027058 -0.000015716 16 8 0.001695122 -0.000019574 0.002127763 17 8 0.001694477 -0.000019585 -0.002128388 18 1 -0.001189855 -0.001183580 0.001150983 19 1 -0.001211292 0.001200738 0.001167795 ------------------------------------------------------------------- Cartesian Forces: Max 0.103700483 RMS 0.018919372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.066896451 RMS 0.009355010 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.41D-02 DEPred=-1.31D-02 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 6.11D-01 DXNew= 8.4853D-01 1.8320D+00 Trust test= 1.08D+00 RLast= 6.11D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00444 0.01153 0.01391 0.01661 0.02081 Eigenvalues --- 0.02098 0.02104 0.02118 0.02136 0.02141 Eigenvalues --- 0.03175 0.04456 0.05501 0.05559 0.05986 Eigenvalues --- 0.06286 0.06968 0.07951 0.08142 0.10667 Eigenvalues --- 0.11459 0.11923 0.15987 0.16000 0.16000 Eigenvalues --- 0.16000 0.17247 0.22000 0.22795 0.24268 Eigenvalues --- 0.24707 0.32357 0.32480 0.32605 0.32606 Eigenvalues --- 0.32607 0.33918 0.34873 0.34878 0.34984 Eigenvalues --- 0.35011 0.40753 0.41612 0.44609 0.46045 Eigenvalues --- 0.46113 0.47176 0.96029 0.975431000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.17183642D-04 EMin= 4.43590054D-03 Quartic linear search produced a step of 0.08591. Iteration 1 RMS(Cart)= 0.00986623 RMS(Int)= 0.00041575 Iteration 2 RMS(Cart)= 0.00011183 RMS(Int)= 0.00040122 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00040122 Iteration 1 RMS(Cart)= 0.00000979 RMS(Int)= 0.00000173 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000177 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70462 -0.00993 -0.00108 -0.00851 -0.00949 2.69513 R2 2.65118 0.00261 0.00144 0.00622 0.00768 2.65886 R3 2.73868 0.00359 -0.00245 0.02118 0.01878 2.75746 R4 2.65119 0.00261 0.00145 0.00622 0.00768 2.65886 R5 2.73895 0.00358 -0.00244 0.02111 0.01872 2.75767 R6 2.64876 -0.00318 0.00011 -0.00876 -0.00865 2.64011 R7 2.05814 0.00072 0.00021 0.00208 0.00229 2.06043 R8 2.62195 0.00543 -0.00075 0.01106 0.01030 2.63225 R9 2.05825 -0.00036 0.00005 -0.00117 -0.00112 2.05713 R10 2.64875 -0.00318 0.00011 -0.00875 -0.00865 2.64010 R11 2.05826 -0.00036 0.00005 -0.00117 -0.00112 2.05714 R12 2.05813 0.00072 0.00021 0.00209 0.00230 2.06043 R13 2.03951 0.00062 -0.00272 0.00271 -0.00001 2.03950 R14 4.54200 -0.06687 0.00000 0.00000 0.00000 4.54200 R15 2.03951 0.00062 -0.00272 0.00271 -0.00001 2.03950 R16 2.03972 0.00060 -0.00271 0.00267 -0.00004 2.03968 R17 4.53534 -0.06690 0.00000 0.00000 0.00000 4.53534 R18 2.03972 0.00060 -0.00271 0.00267 -0.00004 2.03968 R19 2.68626 0.00108 -0.00235 0.00188 -0.00046 2.68580 R20 2.68626 0.00109 -0.00235 0.00188 -0.00046 2.68580 A1 2.06744 0.00197 -0.00151 0.00215 0.00062 2.06806 A2 2.19017 -0.00693 0.00882 -0.00161 0.00732 2.19749 A3 2.02558 0.00496 -0.00731 -0.00054 -0.00794 2.01763 A4 2.06745 0.00196 -0.00151 0.00212 0.00059 2.06804 A5 2.19043 -0.00694 0.00883 -0.00170 0.00725 2.19768 A6 2.02530 0.00498 -0.00732 -0.00042 -0.00784 2.01746 A7 2.12995 -0.00184 0.00282 -0.00319 -0.00035 2.12960 A8 2.08024 0.00089 -0.00137 0.00141 0.00003 2.08027 A9 2.07300 0.00095 -0.00145 0.00178 0.00032 2.07332 A10 2.08578 -0.00012 -0.00131 0.00107 -0.00024 2.08554 A11 2.09298 -0.00029 0.00057 -0.00286 -0.00230 2.09069 A12 2.10442 0.00041 0.00075 0.00179 0.00254 2.10696 A13 2.08579 -0.00013 -0.00131 0.00106 -0.00025 2.08554 A14 2.10441 0.00041 0.00075 0.00180 0.00254 2.10696 A15 2.09298 -0.00029 0.00056 -0.00286 -0.00229 2.09069 A16 2.12995 -0.00185 0.00282 -0.00320 -0.00036 2.12959 A17 2.08019 0.00090 -0.00137 0.00143 0.00004 2.08023 A18 2.07304 0.00095 -0.00144 0.00178 0.00032 2.07336 A19 2.05295 0.00039 0.00448 0.00307 0.00580 2.05875 A20 1.81594 -0.00031 -0.01406 0.00037 -0.01382 1.80212 A21 2.05295 0.00039 0.00448 0.00306 0.00580 2.05875 A22 1.74465 -0.00095 -0.00449 -0.01381 -0.01820 1.72645 A23 1.97875 0.00065 0.00967 0.01137 0.01992 1.99867 A24 1.74465 -0.00095 -0.00449 -0.01381 -0.01820 1.72646 A25 2.05248 0.00038 0.00445 0.00299 0.00572 2.05820 A26 1.81746 -0.00029 -0.01409 0.00043 -0.01379 1.80367 A27 2.05248 0.00038 0.00445 0.00299 0.00571 2.05820 A28 1.74475 -0.00094 -0.00441 -0.01356 -0.01788 1.72688 A29 1.97854 0.00064 0.00965 0.01121 0.01977 1.99832 A30 1.74476 -0.00094 -0.00441 -0.01356 -0.01787 1.72688 A31 1.41077 0.01448 0.01050 0.00251 0.01304 1.42381 A32 1.93609 -0.00406 -0.00375 -0.00615 -0.00973 1.92636 A33 1.93609 -0.00406 -0.00375 -0.00615 -0.00973 1.92636 A34 1.93560 -0.00405 -0.00381 -0.00586 -0.00951 1.92609 A35 1.93559 -0.00405 -0.00381 -0.00586 -0.00951 1.92609 A36 2.16553 0.00472 0.00560 0.01555 0.02091 2.18645 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D4 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D9 1.90939 -0.00118 -0.01271 -0.01518 -0.02836 1.88104 D10 -0.00003 0.00000 0.00000 -0.00002 -0.00002 -0.00005 D11 -1.90945 0.00118 0.01271 0.01514 0.02831 -1.88114 D12 -1.23220 -0.00118 -0.01271 -0.01518 -0.02836 -1.26056 D13 3.14156 0.00000 0.00000 -0.00002 -0.00002 3.14154 D14 1.23214 0.00118 0.01271 0.01514 0.02831 1.26045 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D16 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D17 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -1.91027 0.00116 0.01265 0.01487 0.02798 -1.88229 D20 0.00004 0.00000 0.00000 0.00002 0.00002 0.00006 D21 1.91035 -0.00116 -0.01264 -0.01484 -0.02794 1.88241 D22 1.23133 0.00116 0.01265 0.01488 0.02798 1.25930 D23 -3.14155 0.00000 0.00000 0.00002 0.00002 -3.14154 D24 -1.23124 -0.00116 -0.01264 -0.01484 -0.02794 -1.25918 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D35 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00003 0.00000 0.00000 0.00002 0.00002 0.00005 D38 -1.90197 -0.00087 0.00006 0.00518 0.00534 -1.89663 D39 1.90203 0.00087 -0.00005 -0.00514 -0.00530 1.89672 D40 -2.12846 0.00007 0.00377 0.00212 0.00558 -2.12288 D41 2.25272 -0.00080 0.00382 0.00728 0.01091 2.26363 D42 -0.22647 0.00095 0.00371 -0.00304 0.00026 -0.22621 D43 2.12853 -0.00007 -0.00377 -0.00208 -0.00554 2.12298 D44 0.22653 -0.00095 -0.00371 0.00308 -0.00022 0.22630 D45 -2.25266 0.00080 -0.00382 -0.00724 -0.01087 -2.26353 D46 -0.00004 0.00000 0.00000 -0.00002 -0.00002 -0.00006 D47 1.90250 0.00085 0.00002 -0.00550 -0.00559 1.89691 D48 -1.90258 -0.00085 -0.00002 0.00547 0.00556 -1.89703 D49 2.12854 -0.00007 -0.00379 -0.00210 -0.00559 2.12295 D50 -2.25211 0.00078 -0.00376 -0.00759 -0.01116 -2.26326 D51 0.22599 -0.00093 -0.00381 0.00339 -0.00001 0.22598 D52 -2.12862 0.00007 0.00378 0.00207 0.00555 -2.12307 D53 -0.22608 0.00093 0.00381 -0.00342 -0.00002 -0.22610 D54 2.25202 -0.00078 0.00376 0.00756 0.01113 2.26315 Item Value Threshold Converged? Maximum Force 0.006749 0.000450 NO RMS Force 0.001389 0.000300 NO Maximum Displacement 0.042672 0.001800 NO RMS Displacement 0.009831 0.001200 NO Predicted change in Energy=-4.842375D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.006026 -0.714856 -0.000175 2 6 0 1.005877 0.711345 -0.000138 3 6 0 2.242428 1.382624 -0.000244 4 6 0 3.458543 0.694941 -0.000390 5 6 0 3.458680 -0.697985 -0.000429 6 6 0 2.242701 -1.385901 -0.000320 7 6 0 -0.175781 -1.570749 -0.000069 8 6 0 -0.176034 1.567284 0.000005 9 1 0 2.255647 2.472876 -0.000215 10 1 0 4.394322 1.251124 -0.000473 11 1 0 4.394569 -1.253986 -0.000544 12 1 0 2.256084 -2.476152 -0.000351 13 1 0 -0.414971 -2.103219 -0.907847 14 1 0 -0.414103 2.100527 -0.907727 15 16 0 -1.994325 0.000818 0.000280 16 8 0 -2.647360 0.001559 1.262633 17 8 0 -2.647786 0.001627 -1.261853 18 1 0 -0.413852 2.100567 0.907780 19 1 0 -0.414718 -2.103336 0.907708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426201 0.000000 3 C 2.434772 1.407010 0.000000 4 C 2.828845 2.452721 1.397084 0.000000 5 C 2.452711 2.828861 2.410021 1.392925 0.000000 6 C 1.407006 2.434784 2.768525 2.410016 1.397081 7 C 1.459185 2.569877 3.817086 4.282717 3.737783 8 C 2.570104 1.459296 2.425502 3.737798 4.282825 9 H 3.423915 2.159842 1.090332 2.146628 3.391408 10 H 3.917350 3.431170 2.155908 1.088588 2.162048 11 H 3.431164 3.917367 3.403443 2.162050 1.088590 12 H 2.159816 3.423909 3.858800 3.391421 2.146652 13 H 2.184182 3.280932 4.476228 4.863876 4.219391 14 H 3.281280 2.184007 2.897597 4.218568 4.863466 15 S 3.084525 3.083189 4.456396 5.496869 5.497598 16 O 3.931306 3.929952 5.235669 6.273600 6.274425 17 O 3.931351 3.929997 5.235743 6.273693 6.274517 18 H 3.281318 2.184006 2.897546 4.218530 4.863459 19 H 2.184180 3.280961 4.476240 4.863861 4.219352 6 7 8 9 10 6 C 0.000000 7 C 2.425536 0.000000 8 C 3.817274 3.138033 0.000000 9 H 3.858799 4.718341 2.594835 0.000000 10 H 3.403436 5.371109 4.581278 2.463049 0.000000 11 H 2.155908 4.581314 5.371218 4.297033 2.505111 12 H 1.090333 2.594943 4.718536 4.949028 4.297051 13 H 2.898512 1.079258 3.788652 5.375560 5.933317 14 H 4.476290 3.789314 1.079353 2.844255 4.966442 15 S 4.458181 2.403522 2.400000 4.916638 6.509845 16 O 5.237632 3.189869 3.186405 5.633975 7.262378 17 O 5.237705 3.189870 3.186397 5.634045 7.262480 18 H 4.476313 3.789383 1.079353 2.844168 4.966388 19 H 2.898465 1.079258 3.788714 5.375583 5.933301 11 12 13 14 15 11 H 0.000000 12 H 2.463089 0.000000 13 H 4.967502 2.845552 0.000000 14 H 5.932880 5.375800 4.203746 0.000000 15 S 6.510952 4.919487 2.783168 2.780352 0.000000 16 O 7.263661 5.637193 3.758275 3.755472 1.421264 17 O 7.263761 5.637262 3.088876 3.085470 1.421264 18 H 5.932874 5.375836 4.579118 1.815507 2.780360 19 H 4.967450 2.845478 1.815555 4.579112 2.783172 16 17 18 19 16 O 0.000000 17 O 2.524486 0.000000 18 H 3.085501 3.755439 0.000000 19 H 3.088891 3.758252 4.203903 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 -0.827562 0.713698 -0.000158 2 6 0 -0.826450 -0.712503 -0.000121 3 6 0 -2.062549 -1.384615 -0.000227 4 6 0 -3.279127 -0.697752 -0.000373 5 6 0 -3.280203 0.695172 -0.000412 6 6 0 -2.064688 1.383909 -0.000303 7 6 0 0.353668 1.570387 -0.000052 8 6 0 0.356037 -1.567645 0.000023 9 1 0 -2.075032 -2.474876 -0.000198 10 1 0 -4.214531 -1.254567 -0.000456 11 1 0 -4.216467 1.250543 -0.000527 12 1 0 -2.078807 2.474150 -0.000334 13 1 0 0.592499 2.103019 -0.907830 14 1 0 0.594466 -2.100726 -0.907710 15 16 0 2.173271 0.000048 0.000297 16 8 0 2.826307 -0.000253 1.262650 17 8 0 2.826733 -0.000321 -1.261836 18 1 0 0.594214 -2.100767 0.907797 19 1 0 0.592246 2.103136 0.907725 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3340696 0.5704090 0.5084619 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 329.2555002492 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\Chelotropic\PM6_SO2_OPTIMISED_ABOVE_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000002 0.000011 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) = 0.439931927720E-01 A.U. after 14 cycles NFock= 13 Conv=0.96D-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 -0.001962066 0.003780991 0.000000127 2 6 -0.001945953 -0.003776979 -0.000000166 3 6 0.002718021 0.000266818 0.000000154 4 6 -0.001583400 0.002410776 0.000000249 5 6 -0.001580152 -0.002411338 0.000000092 6 6 0.002714222 -0.000273124 0.000000186 7 6 -0.051676753 0.045747186 0.000009775 8 6 -0.051791825 -0.045704628 0.000007649 9 1 -0.000438292 0.000148372 0.000000025 10 1 0.000117735 -0.000366363 -0.000000055 11 1 0.000116985 0.000366725 -0.000000021 12 1 -0.000437427 -0.000148658 0.000000049 13 1 0.000286625 0.000628164 -0.000139589 14 1 0.000290398 -0.000616499 -0.000136771 15 16 0.103791796 -0.000050810 -0.000017337 16 8 0.000401136 -0.000006098 0.001449429 17 8 0.000400651 -0.000006129 -0.001449734 18 1 0.000291006 -0.000615771 0.000136597 19 1 0.000287293 0.000627366 0.000139341 ------------------------------------------------------------------- Cartesian Forces: Max 0.103791796 RMS 0.018909884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.066182836 RMS 0.009177288 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -5.36D-04 DEPred=-4.84D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.10D-01 DXNew= 1.4270D+00 3.2976D-01 Trust test= 1.11D+00 RLast= 1.10D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00443 0.01161 0.01389 0.01663 0.02081 Eigenvalues --- 0.02098 0.02105 0.02118 0.02136 0.02141 Eigenvalues --- 0.03249 0.03726 0.05596 0.05745 0.05870 Eigenvalues --- 0.06284 0.06824 0.07953 0.08466 0.10627 Eigenvalues --- 0.10652 0.11836 0.15980 0.16000 0.16000 Eigenvalues --- 0.16173 0.17388 0.22000 0.22572 0.24282 Eigenvalues --- 0.24714 0.32342 0.32503 0.32605 0.32606 Eigenvalues --- 0.32607 0.34832 0.34873 0.34954 0.34984 Eigenvalues --- 0.37959 0.41613 0.41991 0.42692 0.46103 Eigenvalues --- 0.46114 0.46527 0.95823 0.975431000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.64061898D-04 EMin= 4.43158410D-03 Quartic linear search produced a step of 0.11816. Iteration 1 RMS(Cart)= 0.00425764 RMS(Int)= 0.00001890 Iteration 2 RMS(Cart)= 0.00001188 RMS(Int)= 0.00001529 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001529 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69513 -0.00986 -0.00112 -0.01085 -0.01198 2.68315 R2 2.65886 0.00081 0.00091 0.00311 0.00401 2.66287 R3 2.75746 -0.00462 0.00222 -0.00512 -0.00290 2.75456 R4 2.65886 0.00081 0.00091 0.00310 0.00401 2.66287 R5 2.75767 -0.00460 0.00221 -0.00506 -0.00286 2.75481 R6 2.64011 -0.00117 -0.00102 -0.00423 -0.00525 2.63486 R7 2.06043 0.00014 0.00027 0.00055 0.00083 2.06126 R8 2.63225 0.00226 0.00122 0.00429 0.00551 2.63776 R9 2.05713 -0.00009 -0.00013 -0.00035 -0.00048 2.05665 R10 2.64010 -0.00117 -0.00102 -0.00423 -0.00525 2.63485 R11 2.05714 -0.00009 -0.00013 -0.00036 -0.00049 2.05665 R12 2.06043 0.00014 0.00027 0.00056 0.00083 2.06126 R13 2.03950 -0.00026 0.00000 -0.00115 -0.00115 2.03835 R14 4.54200 -0.06615 0.00000 0.00000 0.00000 4.54200 R15 2.03950 -0.00026 0.00000 -0.00115 -0.00115 2.03835 R16 2.03968 -0.00025 0.00000 -0.00114 -0.00114 2.03854 R17 4.53534 -0.06618 0.00000 0.00000 0.00000 4.53534 R18 2.03968 -0.00025 0.00000 -0.00114 -0.00114 2.03854 R19 2.68580 0.00110 -0.00005 0.00106 0.00101 2.68681 R20 2.68580 0.00110 -0.00005 0.00106 0.00101 2.68681 A1 2.06806 0.00198 0.00007 0.00200 0.00207 2.07013 A2 2.19749 -0.00668 0.00087 0.00055 0.00142 2.19891 A3 2.01763 0.00471 -0.00094 -0.00255 -0.00349 2.01415 A4 2.06804 0.00197 0.00007 0.00197 0.00204 2.07008 A5 2.19768 -0.00668 0.00086 0.00053 0.00138 2.19907 A6 2.01746 0.00471 -0.00093 -0.00250 -0.00342 2.01404 A7 2.12960 -0.00176 -0.00004 -0.00225 -0.00230 2.12730 A8 2.08027 0.00043 0.00000 -0.00203 -0.00203 2.07824 A9 2.07332 0.00133 0.00004 0.00429 0.00432 2.07764 A10 2.08554 -0.00021 -0.00003 0.00028 0.00025 2.08579 A11 2.09069 0.00049 -0.00027 0.00242 0.00215 2.09284 A12 2.10696 -0.00028 0.00030 -0.00270 -0.00240 2.10455 A13 2.08554 -0.00021 -0.00003 0.00027 0.00024 2.08578 A14 2.10696 -0.00028 0.00030 -0.00270 -0.00240 2.10456 A15 2.09069 0.00049 -0.00027 0.00243 0.00216 2.09285 A16 2.12959 -0.00176 -0.00004 -0.00226 -0.00231 2.12728 A17 2.08023 0.00043 0.00000 -0.00202 -0.00202 2.07822 A18 2.07336 0.00133 0.00004 0.00429 0.00432 2.07768 A19 2.05875 -0.00028 0.00069 -0.00249 -0.00187 2.05688 A20 1.80212 0.00067 -0.00163 0.00156 -0.00008 1.80204 A21 2.05875 -0.00028 0.00068 -0.00249 -0.00187 2.05688 A22 1.72645 -0.00026 -0.00215 -0.00300 -0.00515 1.72130 A23 1.99867 0.00048 0.00235 0.00777 0.01006 2.00873 A24 1.72646 -0.00026 -0.00215 -0.00299 -0.00515 1.72131 A25 2.05820 -0.00028 0.00068 -0.00251 -0.00190 2.05630 A26 1.80367 0.00067 -0.00163 0.00156 -0.00007 1.80360 A27 2.05820 -0.00028 0.00068 -0.00251 -0.00190 2.05630 A28 1.72688 -0.00026 -0.00211 -0.00286 -0.00498 1.72189 A29 1.99832 0.00048 0.00234 0.00767 0.00994 2.00826 A30 1.72688 -0.00026 -0.00211 -0.00286 -0.00498 1.72191 A31 1.42381 0.01203 0.00154 -0.00420 -0.00265 1.42116 A32 1.92636 -0.00299 -0.00115 -0.00297 -0.00413 1.92222 A33 1.92636 -0.00299 -0.00115 -0.00298 -0.00414 1.92222 A34 1.92609 -0.00299 -0.00112 -0.00287 -0.00401 1.92209 A35 1.92609 -0.00299 -0.00112 -0.00288 -0.00401 1.92208 A36 2.18645 0.00297 0.00247 0.01003 0.01251 2.19896 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D4 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D9 1.88104 -0.00002 -0.00335 -0.00371 -0.00707 1.87397 D10 -0.00005 0.00000 0.00000 -0.00003 -0.00004 -0.00008 D11 -1.88114 0.00002 0.00335 0.00363 0.00699 -1.87414 D12 -1.26056 -0.00002 -0.00335 -0.00371 -0.00707 -1.26763 D13 3.14154 0.00000 0.00000 -0.00004 -0.00004 3.14150 D14 1.26045 0.00002 0.00335 0.00363 0.00699 1.26744 D15 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D16 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D17 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -1.88229 0.00001 0.00331 0.00355 0.00687 -1.87542 D20 0.00006 0.00000 0.00000 0.00003 0.00003 0.00009 D21 1.88241 -0.00001 -0.00330 -0.00349 -0.00680 1.87561 D22 1.25930 0.00001 0.00331 0.00356 0.00688 1.26618 D23 -3.14154 0.00000 0.00000 0.00003 0.00004 -3.14150 D24 -1.25918 -0.00001 -0.00330 -0.00349 -0.00680 -1.26598 D25 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D34 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D35 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00005 0.00000 0.00000 0.00003 0.00004 0.00009 D38 -1.89663 -0.00101 0.00063 0.00444 0.00507 -1.89156 D39 1.89672 0.00101 -0.00063 -0.00438 -0.00500 1.89173 D40 -2.12288 0.00018 0.00066 0.00333 0.00399 -2.11889 D41 2.26363 -0.00083 0.00129 0.00774 0.00902 2.27264 D42 -0.22621 0.00120 0.00003 -0.00108 -0.00105 -0.22726 D43 2.12298 -0.00018 -0.00066 -0.00326 -0.00391 2.11907 D44 0.22630 -0.00120 -0.00003 0.00115 0.00112 0.22742 D45 -2.26353 0.00083 -0.00128 -0.00767 -0.00895 -2.27248 D46 -0.00006 0.00000 0.00000 -0.00003 -0.00004 -0.00009 D47 1.89691 0.00101 -0.00066 -0.00455 -0.00521 1.89171 D48 -1.89703 -0.00101 0.00066 0.00449 0.00514 -1.89189 D49 2.12295 -0.00018 -0.00066 -0.00330 -0.00396 2.11899 D50 -2.26326 0.00083 -0.00132 -0.00782 -0.00913 -2.27240 D51 0.22598 -0.00119 0.00000 0.00122 0.00121 0.22720 D52 -2.12307 0.00018 0.00066 0.00324 0.00389 -2.11917 D53 -0.22610 0.00119 0.00000 -0.00128 -0.00128 -0.22738 D54 2.26315 -0.00083 0.00131 0.00776 0.00907 2.27222 Item Value Threshold Converged? Maximum Force 0.003698 0.000450 NO RMS Force 0.000617 0.000300 NO Maximum Displacement 0.015876 0.001800 NO RMS Displacement 0.004263 0.001200 NO Predicted change in Energy=-8.789549D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.005340 -0.711664 -0.000188 2 6 0 1.005195 0.708198 -0.000152 3 6 0 2.242237 1.383014 -0.000242 4 6 0 3.455757 0.696387 -0.000373 5 6 0 3.455885 -0.699454 -0.000410 6 6 0 2.242484 -1.386288 -0.000315 7 6 0 -0.174015 -1.568324 -0.000097 8 6 0 -0.174308 1.564884 -0.000021 9 1 0 2.251024 2.473748 -0.000213 10 1 0 4.392653 1.250185 -0.000445 11 1 0 4.392879 -1.253086 -0.000513 12 1 0 2.251414 -2.477022 -0.000344 13 1 0 -0.414474 -2.094818 -0.910300 14 1 0 -0.413534 2.092275 -0.910145 15 16 0 -1.994657 0.000810 0.000311 16 8 0 -2.639986 0.001409 1.267220 17 8 0 -2.640490 0.001477 -1.266341 18 1 0 -0.413260 2.092366 0.910122 19 1 0 -0.414200 -2.094991 0.910078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419863 0.000000 3 C 2.432610 1.409131 0.000000 4 C 2.826155 2.450591 1.394305 0.000000 5 C 2.450575 2.826193 2.410315 1.395842 0.000000 6 C 1.409128 2.432644 2.769303 2.410305 1.394303 7 C 1.457650 2.563804 3.814272 4.278336 3.732440 8 C 2.564029 1.457785 2.423379 3.732514 4.278496 9 H 3.420319 2.160847 1.090769 2.147183 3.394246 10 H 3.914427 3.430542 2.154514 1.088331 2.163013 11 H 3.430533 3.914466 3.402100 2.163017 1.088332 12 H 2.160830 3.420335 3.860047 3.394256 2.147207 13 H 2.181121 3.271197 4.470082 4.857724 4.213623 14 H 3.271590 2.180951 2.895530 4.212790 4.857342 15 S 3.083440 3.082127 4.456653 5.494619 5.495342 16 O 3.924691 3.923407 5.229856 6.264812 6.265600 17 O 3.924766 3.923481 5.229979 6.264967 6.265754 18 H 3.271647 2.180948 2.895446 4.212725 4.857326 19 H 2.181117 3.271249 4.470107 4.857703 4.213558 6 7 8 9 10 6 C 0.000000 7 C 2.423346 0.000000 8 C 3.814486 3.133209 0.000000 9 H 3.860046 4.713721 2.590033 0.000000 10 H 3.402089 5.366418 4.577790 2.466512 0.000000 11 H 2.154517 4.577761 5.366577 4.298469 2.503270 12 H 1.090771 2.590065 4.713930 4.950770 4.298485 13 H 2.896466 1.078650 3.778850 5.367023 5.926663 14 H 4.470193 3.779622 1.078747 2.841367 4.963476 15 S 4.458409 2.403523 2.400000 4.913373 6.508353 16 O 5.231717 3.186090 3.182755 5.625018 7.254269 17 O 5.231840 3.186087 3.182745 5.625133 7.254437 18 H 4.470225 3.779734 1.078747 2.841228 4.963386 19 H 2.896385 1.078650 3.778957 5.367069 5.926641 11 12 13 14 15 11 H 0.000000 12 H 2.466556 0.000000 13 H 4.964562 2.842720 0.000000 14 H 5.926253 5.367324 4.187093 0.000000 15 S 6.509445 4.916174 2.778102 2.775447 0.000000 16 O 7.255487 5.628066 3.753487 3.750964 1.421797 17 O 7.255655 5.628182 3.078370 3.075329 1.421798 18 H 5.926236 5.367377 4.565790 1.820267 2.775459 19 H 4.964473 2.842589 1.820379 4.565787 2.778111 16 17 18 19 16 O 0.000000 17 O 2.533561 0.000000 18 H 3.075374 3.750914 0.000000 19 H 3.078403 3.753444 4.187357 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 -0.825969 0.710501 -0.000182 2 6 0 -0.824893 -0.709361 -0.000146 3 6 0 -2.061493 -1.384988 -0.000236 4 6 0 -3.275463 -0.699156 -0.000367 5 6 0 -3.276505 0.696685 -0.000404 6 6 0 -2.063555 1.384314 -0.000309 7 6 0 0.352824 1.567933 -0.000091 8 6 0 0.355170 -1.565275 -0.000015 9 1 0 -2.069566 -2.475727 -0.000207 10 1 0 -4.211995 -1.253567 -0.000439 11 1 0 -4.213862 1.249703 -0.000506 12 1 0 -2.073199 2.475042 -0.000338 13 1 0 0.592938 2.094584 -0.910294 14 1 0 0.594742 -2.092509 -0.910139 15 16 0 2.174494 -0.000008 0.000318 16 8 0 2.819823 -0.000184 1.267227 17 8 0 2.820328 -0.000251 -1.266335 18 1 0 0.594468 -2.092599 0.910128 19 1 0 0.592664 2.094757 0.910084 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3337119 0.5713506 0.5095879 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 329.4191988409 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\Chelotropic\PM6_SO2_OPTIMISED_ABOVE_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000003 0.000004 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) = 0.438870322583E-01 A.U. after 16 cycles NFock= 15 Conv=0.67D-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 -0.001128329 0.000857560 -0.000000339 2 6 -0.001127823 -0.000856870 -0.000000427 3 6 0.002293689 0.000687858 0.000000645 4 6 -0.000777349 0.001229796 0.000000123 5 6 -0.000776501 -0.001230130 0.000000030 6 6 0.002297178 -0.000689204 0.000000624 7 6 -0.052731546 0.045484963 0.000011552 8 6 -0.052817517 -0.045430011 0.000009424 9 1 -0.000263058 -0.000106690 -0.000000007 10 1 0.000242247 -0.000300018 -0.000000095 11 1 0.000241914 0.000300368 -0.000000059 12 1 -0.000262971 0.000107084 0.000000022 13 1 0.000184043 -0.000027892 -0.000078920 14 1 0.000182897 0.000030898 -0.000079353 15 16 0.104077952 -0.000063370 -0.000020468 16 8 -0.000001896 0.000001396 0.000213113 17 8 -0.000001957 0.000001323 -0.000213349 18 1 0.000183922 0.000032217 0.000078979 19 1 0.000185105 -0.000029278 0.000078503 ------------------------------------------------------------------- Cartesian Forces: Max 0.104077952 RMS 0.018990185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065400259 RMS 0.009051529 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 DE= -1.06D-04 DEPred=-8.79D-05 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 4.28D-02 DXNew= 1.4270D+00 1.2835D-01 Trust test= 1.21D+00 RLast= 4.28D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00444 0.01162 0.01390 0.01665 0.02081 Eigenvalues --- 0.02098 0.02104 0.02118 0.02136 0.02141 Eigenvalues --- 0.03255 0.04103 0.05559 0.05781 0.05853 Eigenvalues --- 0.06273 0.06823 0.07966 0.08509 0.09388 Eigenvalues --- 0.10591 0.11892 0.15637 0.16000 0.16000 Eigenvalues --- 0.16105 0.16967 0.22000 0.22362 0.24291 Eigenvalues --- 0.24718 0.32028 0.32506 0.32605 0.32606 Eigenvalues --- 0.32607 0.33249 0.34873 0.34906 0.34984 Eigenvalues --- 0.35063 0.41259 0.41614 0.42650 0.46114 Eigenvalues --- 0.46191 0.49746 0.95803 0.975431000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-3.03893077D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.26035 -0.26035 Iteration 1 RMS(Cart)= 0.00207448 RMS(Int)= 0.00000348 Iteration 2 RMS(Cart)= 0.00000306 RMS(Int)= 0.00000231 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000231 Iteration 1 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68315 -0.00653 -0.00312 -0.00056 -0.00368 2.67947 R2 2.66287 0.00129 0.00104 0.00427 0.00532 2.66819 R3 2.75456 -0.00301 -0.00075 0.00148 0.00072 2.75528 R4 2.66287 0.00129 0.00104 0.00426 0.00531 2.66818 R5 2.75481 -0.00301 -0.00074 0.00146 0.00072 2.75554 R6 2.63486 -0.00016 -0.00137 -0.00152 -0.00288 2.63197 R7 2.06126 -0.00011 0.00021 -0.00037 -0.00016 2.06110 R8 2.63776 0.00156 0.00143 0.00220 0.00364 2.64140 R9 2.05665 0.00006 -0.00013 0.00017 0.00004 2.05669 R10 2.63485 -0.00016 -0.00137 -0.00152 -0.00288 2.63197 R11 2.05665 0.00006 -0.00013 0.00017 0.00004 2.05669 R12 2.06126 -0.00011 0.00022 -0.00038 -0.00016 2.06110 R13 2.03835 0.00004 -0.00030 0.00041 0.00011 2.03846 R14 4.54200 -0.06537 0.00000 0.00000 0.00000 4.54200 R15 2.03835 0.00004 -0.00030 0.00041 0.00011 2.03846 R16 2.03854 0.00004 -0.00030 0.00041 0.00012 2.03865 R17 4.53534 -0.06540 0.00000 0.00000 0.00000 4.53534 R18 2.03854 0.00004 -0.00030 0.00042 0.00012 2.03865 R19 2.68681 0.00019 0.00026 0.00033 0.00060 2.68740 R20 2.68681 0.00019 0.00026 0.00033 0.00060 2.68740 A1 2.07013 0.00146 0.00054 0.00025 0.00079 2.07092 A2 2.19891 -0.00689 0.00037 -0.00191 -0.00154 2.19737 A3 2.01415 0.00543 -0.00091 0.00166 0.00075 2.01490 A4 2.07008 0.00146 0.00053 0.00026 0.00078 2.07087 A5 2.19907 -0.00689 0.00036 -0.00191 -0.00154 2.19753 A6 2.01404 0.00543 -0.00089 0.00165 0.00076 2.01479 A7 2.12730 -0.00148 -0.00060 -0.00113 -0.00172 2.12558 A8 2.07824 0.00047 -0.00053 -0.00128 -0.00181 2.07643 A9 2.07764 0.00101 0.00113 0.00241 0.00353 2.08117 A10 2.08579 0.00002 0.00007 0.00087 0.00094 2.08673 A11 2.09284 0.00038 0.00056 0.00231 0.00287 2.09571 A12 2.10455 -0.00040 -0.00063 -0.00318 -0.00381 2.10075 A13 2.08578 0.00002 0.00006 0.00087 0.00094 2.08672 A14 2.10456 -0.00040 -0.00062 -0.00318 -0.00381 2.10075 A15 2.09285 0.00038 0.00056 0.00231 0.00287 2.09572 A16 2.12728 -0.00148 -0.00060 -0.00113 -0.00173 2.12556 A17 2.07822 0.00047 -0.00052 -0.00128 -0.00180 2.07641 A18 2.07768 0.00101 0.00113 0.00241 0.00353 2.08122 A19 2.05688 -0.00015 -0.00049 -0.00123 -0.00172 2.05516 A20 1.80204 0.00042 -0.00002 0.00296 0.00294 1.80499 A21 2.05688 -0.00015 -0.00049 -0.00124 -0.00173 2.05515 A22 1.72130 -0.00004 -0.00134 0.00068 -0.00066 1.72064 A23 2.00873 0.00010 0.00262 -0.00009 0.00253 2.01126 A24 1.72131 -0.00004 -0.00134 0.00069 -0.00065 1.72066 A25 2.05630 -0.00015 -0.00049 -0.00123 -0.00173 2.05458 A26 1.80360 0.00042 -0.00002 0.00297 0.00295 1.80655 A27 2.05630 -0.00015 -0.00049 -0.00123 -0.00173 2.05457 A28 1.72189 -0.00004 -0.00130 0.00069 -0.00061 1.72128 A29 2.00826 0.00010 0.00259 -0.00011 0.00247 2.01073 A30 1.72191 -0.00004 -0.00130 0.00069 -0.00060 1.72131 A31 1.42116 0.01294 -0.00069 -0.00211 -0.00282 1.41834 A32 1.92222 -0.00287 -0.00108 0.00014 -0.00094 1.92128 A33 1.92222 -0.00287 -0.00108 0.00013 -0.00095 1.92127 A34 1.92209 -0.00287 -0.00104 0.00012 -0.00093 1.92116 A35 1.92208 -0.00287 -0.00104 0.00011 -0.00093 1.92114 A36 2.19896 0.00231 0.00326 0.00057 0.00383 2.20279 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D3 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D9 1.87397 0.00015 -0.00184 0.00211 0.00027 1.87423 D10 -0.00008 0.00000 -0.00001 -0.00006 -0.00007 -0.00015 D11 -1.87414 -0.00015 0.00182 -0.00224 -0.00041 -1.87456 D12 -1.26763 0.00015 -0.00184 0.00210 0.00026 -1.26737 D13 3.14150 0.00000 -0.00001 -0.00006 -0.00007 3.14143 D14 1.26744 -0.00015 0.00182 -0.00224 -0.00042 1.26702 D15 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D16 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D17 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 D19 -1.87542 -0.00015 0.00179 -0.00212 -0.00033 -1.87575 D20 0.00009 0.00000 0.00001 0.00006 0.00007 0.00015 D21 1.87561 0.00015 -0.00177 0.00224 0.00047 1.87608 D22 1.26618 -0.00015 0.00179 -0.00212 -0.00032 1.26585 D23 -3.14150 0.00000 0.00001 0.00006 0.00007 -3.14143 D24 -1.26598 0.00015 -0.00177 0.00225 0.00048 -1.26550 D25 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14158 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D34 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D35 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14158 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00009 0.00000 0.00001 0.00006 0.00007 0.00016 D38 -1.89156 -0.00139 0.00132 0.00065 0.00197 -1.88959 D39 1.89173 0.00139 -0.00130 -0.00053 -0.00183 1.88990 D40 -2.11889 0.00004 0.00104 0.00019 0.00122 -2.11767 D41 2.27264 -0.00135 0.00235 0.00078 0.00312 2.27577 D42 -0.22726 0.00144 -0.00027 -0.00041 -0.00068 -0.22793 D43 2.11907 -0.00004 -0.00102 -0.00006 -0.00108 2.11799 D44 0.22742 -0.00144 0.00029 0.00053 0.00082 0.22824 D45 -2.27248 0.00135 -0.00233 -0.00065 -0.00298 -2.27546 D46 -0.00009 0.00000 -0.00001 -0.00006 -0.00007 -0.00016 D47 1.89171 0.00139 -0.00136 -0.00063 -0.00198 1.88972 D48 -1.89189 -0.00140 0.00134 0.00051 0.00185 -1.89004 D49 2.11899 -0.00004 -0.00103 -0.00017 -0.00121 2.11778 D50 -2.27240 0.00135 -0.00238 -0.00074 -0.00312 -2.27551 D51 0.22720 -0.00144 0.00032 0.00040 0.00071 0.22791 D52 -2.11917 0.00004 0.00101 0.00005 0.00106 -2.11811 D53 -0.22738 0.00144 -0.00033 -0.00051 -0.00085 -0.22822 D54 2.27222 -0.00135 0.00236 0.00062 0.00298 2.27520 Item Value Threshold Converged? Maximum Force 0.001656 0.000450 NO RMS Force 0.000293 0.000300 YES Maximum Displacement 0.006538 0.001800 NO RMS Displacement 0.002074 0.001200 NO Predicted change in Energy=-2.222308D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.005712 -0.710693 -0.000216 2 6 0 1.005565 0.707223 -0.000180 3 6 0 2.244541 1.384358 -0.000236 4 6 0 3.456090 0.697348 -0.000337 5 6 0 3.456223 -0.700418 -0.000373 6 6 0 2.244795 -1.387640 -0.000307 7 6 0 -0.175268 -1.565764 -0.000152 8 6 0 -0.175566 1.562314 -0.000075 9 1 0 2.250498 2.475027 -0.000207 10 1 0 4.395104 1.247588 -0.000388 11 1 0 4.395337 -1.250486 -0.000453 12 1 0 2.250898 -2.478308 -0.000334 13 1 0 -0.414902 -2.091359 -0.911160 14 1 0 -0.413934 2.088854 -0.910989 15 16 0 -1.998117 0.000806 0.000374 16 8 0 -2.641082 0.001390 1.268838 17 8 0 -2.641739 0.001457 -1.267756 18 1 0 -0.413620 2.089047 0.910810 19 1 0 -0.414588 -2.091639 0.910777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417916 0.000000 3 C 2.433914 1.411940 0.000000 4 C 2.826116 2.450545 1.392779 0.000000 5 C 2.450532 2.826160 2.411321 1.397767 0.000000 6 C 1.411943 2.433956 2.771998 2.411309 1.392778 7 C 1.458034 2.561413 3.815586 4.278836 3.733169 8 C 2.561636 1.458167 2.426641 3.733241 4.279001 9 H 3.420278 2.162172 1.090685 2.147928 3.396649 10 H 3.914440 3.432341 2.154907 1.088352 2.162458 11 H 3.432336 3.914484 3.401224 2.162462 1.088352 12 H 2.162164 3.420302 3.862672 3.396658 2.147953 13 H 2.180413 3.267976 4.470238 4.857063 4.213057 14 H 3.268389 2.180242 2.897115 4.212204 4.856684 15 S 3.086944 3.085633 4.462551 5.498504 5.499231 16 O 3.926406 3.925129 5.233781 6.266631 6.267420 17 O 3.926540 3.925262 5.234001 6.266908 6.267698 18 H 3.268489 2.180236 2.896966 4.212086 4.856651 19 H 2.180406 3.268074 4.470287 4.857028 4.212940 6 7 8 9 10 6 C 0.000000 7 C 2.426609 0.000000 8 C 3.815806 3.128079 0.000000 9 H 3.862671 4.712996 2.592071 0.000000 10 H 3.401213 5.366866 4.581492 2.471020 0.000000 11 H 2.154911 4.581466 5.367029 4.298812 2.498074 12 H 1.090686 2.592107 4.713211 4.953335 4.298828 13 H 2.898079 1.078707 3.773153 5.365265 5.925725 14 H 4.470368 3.773966 1.078809 2.842156 4.966263 15 S 4.464312 2.403523 2.400000 4.916553 6.513657 16 O 5.235640 3.185364 3.182042 5.626447 7.257537 17 O 5.235861 3.185355 3.182028 5.626652 7.257839 18 H 4.470420 3.774164 1.078809 2.841911 4.966101 19 H 2.897931 1.078708 3.773348 5.365353 5.925689 11 12 13 14 15 11 H 0.000000 12 H 2.471067 0.000000 13 H 4.967379 2.843558 0.000000 14 H 5.925315 5.365594 4.180213 0.000000 15 S 6.514751 4.919363 2.777520 2.774917 0.000000 16 O 7.258752 5.629490 3.753380 3.750912 1.422113 17 O 7.259054 5.629697 3.076661 3.073699 1.422113 18 H 5.925281 5.365685 4.560194 1.821800 2.774937 19 H 4.967218 2.843316 1.821937 4.560192 2.777539 16 17 18 19 16 O 0.000000 17 O 2.536594 0.000000 18 H 3.073773 3.750827 0.000000 19 H 3.076728 3.753300 4.180686 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 -0.826915 0.709526 -0.000232 2 6 0 -0.825843 -0.708389 -0.000197 3 6 0 -2.064377 -1.386332 -0.000253 4 6 0 -3.276374 -0.700112 -0.000353 5 6 0 -3.277418 0.697654 -0.000389 6 6 0 -2.066439 1.385665 -0.000323 7 6 0 0.353508 1.565367 -0.000169 8 6 0 0.355845 -1.562710 -0.000091 9 1 0 -2.069623 -2.477005 -0.000223 10 1 0 -4.215028 -1.250964 -0.000405 11 1 0 -4.216891 1.247109 -0.000469 12 1 0 -2.073252 2.476329 -0.000350 13 1 0 0.592799 2.091118 -0.911176 14 1 0 0.594557 -2.089094 -0.911006 15 16 0 2.177378 -0.000014 0.000358 16 8 0 2.820343 -0.000178 1.268822 17 8 0 2.821001 -0.000245 -1.267772 18 1 0 0.594243 -2.089288 0.910794 19 1 0 0.592484 2.091398 0.910761 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3340649 0.5705985 0.5091383 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 329.3635075321 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\Chelotropic\PM6_SO2_OPTIMISED_ABOVE_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000006 0.000001 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) = 0.438613993205E-01 A.U. after 15 cycles NFock= 14 Conv=0.93D-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 -0.000296065 -0.000007486 -0.000000771 2 6 -0.000300507 0.000002432 -0.000000787 3 6 0.000749260 -0.000045153 0.000001427 4 6 -0.000606028 0.000578873 0.000000079 5 6 -0.000607063 -0.000579195 0.000000035 6 6 0.000749521 0.000047349 0.000001440 7 6 -0.052161928 0.045179991 0.000014705 8 6 -0.052246629 -0.045116057 0.000012529 9 1 -0.000160323 -0.000197176 -0.000000017 10 1 0.000129095 -0.000111869 -0.000000118 11 1 0.000129017 0.000111936 -0.000000099 12 1 -0.000160856 0.000197794 0.000000001 13 1 0.000113782 -0.000105948 0.000038057 14 1 0.000111327 0.000105139 0.000037394 15 16 0.104436810 -0.000064540 -0.000026622 16 8 -0.000054242 0.000002419 -0.000345575 17 8 -0.000053999 0.000002342 0.000345203 18 1 0.000113175 0.000107521 -0.000038095 19 1 0.000115653 -0.000108373 -0.000038786 ------------------------------------------------------------------- Cartesian Forces: Max 0.104436810 RMS 0.018935517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065300844 RMS 0.009032324 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -2.56D-05 DEPred=-2.22D-05 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.80D-02 DXNew= 1.4270D+00 5.3964D-02 Trust test= 1.15D+00 RLast= 1.80D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00444 0.01160 0.01390 0.01665 0.02081 Eigenvalues --- 0.02099 0.02104 0.02117 0.02136 0.02141 Eigenvalues --- 0.03246 0.04267 0.05530 0.05767 0.05859 Eigenvalues --- 0.06271 0.06849 0.07681 0.07978 0.09675 Eigenvalues --- 0.10584 0.11934 0.13667 0.16000 0.16000 Eigenvalues --- 0.16036 0.17806 0.22000 0.22211 0.24294 Eigenvalues --- 0.24720 0.29675 0.32451 0.32504 0.32605 Eigenvalues --- 0.32606 0.32607 0.34873 0.34885 0.34984 Eigenvalues --- 0.35230 0.40195 0.41622 0.43083 0.46115 Eigenvalues --- 0.46613 0.53805 0.97162 0.975431000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-2.86913142D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.18773 -0.18581 -0.00193 Iteration 1 RMS(Cart)= 0.00080704 RMS(Int)= 0.00000209 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000197 Iteration 1 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67947 -0.00622 -0.00071 -0.00055 -0.00125 2.67822 R2 2.66819 -0.00026 0.00101 -0.00001 0.00099 2.66918 R3 2.75528 -0.00336 0.00013 -0.00063 -0.00050 2.75479 R4 2.66818 -0.00026 0.00100 -0.00001 0.00100 2.66918 R5 2.75554 -0.00336 0.00013 -0.00063 -0.00050 2.75504 R6 2.63197 -0.00016 -0.00055 -0.00134 -0.00189 2.63008 R7 2.06110 -0.00020 -0.00003 -0.00059 -0.00062 2.06048 R8 2.64140 0.00098 0.00069 0.00053 0.00123 2.64262 R9 2.05669 0.00005 0.00001 0.00015 0.00016 2.05685 R10 2.63197 -0.00016 -0.00055 -0.00134 -0.00189 2.63007 R11 2.05669 0.00005 0.00001 0.00015 0.00016 2.05684 R12 2.06110 -0.00020 -0.00003 -0.00059 -0.00062 2.06048 R13 2.03846 -0.00001 0.00002 0.00004 0.00006 2.03852 R14 4.54200 -0.06527 0.00000 0.00000 0.00000 4.54200 R15 2.03846 -0.00001 0.00002 0.00004 0.00006 2.03852 R16 2.03865 0.00000 0.00002 0.00004 0.00006 2.03871 R17 4.53534 -0.06530 0.00000 0.00000 0.00000 4.53534 R18 2.03865 0.00000 0.00002 0.00004 0.00006 2.03872 R19 2.68740 -0.00028 0.00011 -0.00028 -0.00017 2.68723 R20 2.68740 -0.00028 0.00011 -0.00028 -0.00017 2.68724 A1 2.07092 0.00144 0.00015 0.00002 0.00017 2.07109 A2 2.19737 -0.00658 -0.00029 -0.00002 -0.00030 2.19707 A3 2.01490 0.00515 0.00013 0.00000 0.00012 2.01502 A4 2.07087 0.00144 0.00015 0.00002 0.00017 2.07104 A5 2.19753 -0.00658 -0.00029 -0.00001 -0.00029 2.19724 A6 2.01479 0.00514 0.00014 -0.00002 0.00011 2.01491 A7 2.12558 -0.00131 -0.00033 -0.00010 -0.00042 2.12516 A8 2.07643 0.00049 -0.00034 -0.00098 -0.00133 2.07511 A9 2.08117 0.00082 0.00067 0.00108 0.00175 2.08292 A10 2.08673 -0.00012 0.00018 0.00007 0.00025 2.08698 A11 2.09571 0.00023 0.00054 0.00091 0.00146 2.09716 A12 2.10075 -0.00010 -0.00072 -0.00099 -0.00171 2.09904 A13 2.08672 -0.00012 0.00018 0.00007 0.00025 2.08697 A14 2.10075 -0.00011 -0.00072 -0.00099 -0.00171 2.09905 A15 2.09572 0.00023 0.00054 0.00091 0.00146 2.09717 A16 2.12556 -0.00131 -0.00033 -0.00009 -0.00042 2.12514 A17 2.07641 0.00049 -0.00034 -0.00099 -0.00133 2.07508 A18 2.08122 0.00082 0.00067 0.00108 0.00175 2.08297 A19 2.05516 -0.00003 -0.00033 -0.00040 -0.00073 2.05443 A20 1.80499 -0.00002 0.00055 0.00019 0.00075 1.80573 A21 2.05515 -0.00004 -0.00033 -0.00041 -0.00073 2.05442 A22 1.72064 0.00010 -0.00013 0.00132 0.00119 1.72183 A23 2.01126 -0.00003 0.00049 -0.00087 -0.00038 2.01088 A24 1.72066 0.00010 -0.00013 0.00134 0.00121 1.72187 A25 2.05458 -0.00004 -0.00033 -0.00039 -0.00072 2.05386 A26 1.80655 -0.00002 0.00055 0.00019 0.00074 1.80730 A27 2.05457 -0.00004 -0.00033 -0.00039 -0.00073 2.05384 A28 1.72128 0.00010 -0.00012 0.00130 0.00117 1.72246 A29 2.01073 -0.00003 0.00048 -0.00087 -0.00039 2.01034 A30 1.72131 0.00010 -0.00012 0.00131 0.00119 1.72250 A31 1.41834 0.01320 -0.00053 -0.00036 -0.00091 1.41743 A32 1.92128 -0.00282 -0.00018 0.00061 0.00043 1.92171 A33 1.92127 -0.00283 -0.00019 0.00061 0.00042 1.92169 A34 1.92116 -0.00283 -0.00018 0.00058 0.00040 1.92156 A35 1.92114 -0.00283 -0.00018 0.00057 0.00039 1.92154 A36 2.20279 0.00210 0.00074 -0.00149 -0.00075 2.20205 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14157 D3 3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14157 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D9 1.87423 0.00009 0.00004 0.00145 0.00149 1.87572 D10 -0.00015 0.00000 -0.00001 -0.00010 -0.00011 -0.00026 D11 -1.87456 -0.00010 -0.00006 -0.00166 -0.00172 -1.87628 D12 -1.26737 0.00009 0.00004 0.00144 0.00148 -1.26589 D13 3.14143 0.00000 -0.00001 -0.00010 -0.00012 3.14131 D14 1.26702 -0.00010 -0.00007 -0.00167 -0.00173 1.26529 D15 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D16 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D19 -1.87575 -0.00009 -0.00005 -0.00142 -0.00147 -1.87722 D20 0.00015 0.00000 0.00001 0.00010 0.00011 0.00026 D21 1.87608 0.00009 0.00008 0.00163 0.00170 1.87778 D22 1.26585 -0.00009 -0.00005 -0.00142 -0.00146 1.26439 D23 -3.14143 0.00000 0.00001 0.00010 0.00012 -3.14131 D24 -1.26550 0.00010 0.00008 0.00164 0.00171 -1.26379 D25 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D26 3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14157 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D34 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D35 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14157 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D37 0.00016 0.00000 0.00001 0.00010 0.00012 0.00028 D38 -1.88959 -0.00152 0.00038 -0.00037 0.00001 -1.88958 D39 1.88990 0.00152 -0.00035 0.00057 0.00021 1.89011 D40 -2.11767 0.00001 0.00024 -0.00002 0.00022 -2.11745 D41 2.27577 -0.00151 0.00060 -0.00049 0.00011 2.27588 D42 -0.22793 0.00152 -0.00013 0.00044 0.00031 -0.22762 D43 2.11799 -0.00001 -0.00021 0.00023 0.00001 2.11800 D44 0.22824 -0.00152 0.00016 -0.00025 -0.00009 0.22815 D45 -2.27546 0.00151 -0.00058 0.00069 0.00011 -2.27535 D46 -0.00016 0.00000 -0.00001 -0.00010 -0.00012 -0.00028 D47 1.88972 0.00152 -0.00038 0.00041 0.00002 1.88975 D48 -1.89004 -0.00152 0.00036 -0.00060 -0.00025 -1.89029 D49 2.11778 -0.00001 -0.00023 0.00003 -0.00021 2.11758 D50 -2.27551 0.00151 -0.00060 0.00053 -0.00007 -2.27558 D51 0.22791 -0.00152 0.00014 -0.00048 -0.00034 0.22757 D52 -2.11811 0.00001 0.00021 -0.00023 -0.00002 -2.11813 D53 -0.22822 0.00152 -0.00016 0.00028 0.00012 -0.22810 D54 2.27520 -0.00151 0.00058 -0.00073 -0.00015 2.27505 Item Value Threshold Converged? Maximum Force 0.000537 0.000450 NO RMS Force 0.000119 0.000300 YES Maximum Displacement 0.002572 0.001800 NO RMS Displacement 0.000807 0.001200 YES Predicted change in Energy=-3.863675D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.005751 -0.710368 -0.000261 2 6 0 1.005600 0.706885 -0.000225 3 6 0 2.244921 1.384490 -0.000225 4 6 0 3.455428 0.697674 -0.000279 5 6 0 3.455564 -0.700742 -0.000315 6 6 0 2.245182 -1.387775 -0.000295 7 6 0 -0.175266 -1.564939 -0.000241 8 6 0 -0.175565 1.561480 -0.000163 9 1 0 2.249240 2.474840 -0.000195 10 1 0 4.395450 1.246355 -0.000295 11 1 0 4.395688 -1.249246 -0.000358 12 1 0 2.249650 -2.478124 -0.000320 13 1 0 -0.413605 -2.091258 -0.911206 14 1 0 -0.412655 2.088740 -0.911033 15 16 0 -1.998827 0.000802 0.000475 16 8 0 -2.642101 0.001418 1.268681 17 8 0 -2.643006 0.001484 -1.267273 18 1 0 -0.412275 2.089102 0.910598 19 1 0 -0.413227 -2.091709 0.910564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417252 0.000000 3 C 2.433921 1.412468 0.000000 4 C 2.825508 2.449846 1.391777 0.000000 5 C 2.449831 2.825551 2.411192 1.398416 0.000000 6 C 1.412469 2.433961 2.772265 2.411181 1.391775 7 C 1.457771 2.560396 3.815290 4.278009 3.732260 8 C 2.560625 1.457904 2.426948 3.732328 4.278171 9 H 3.419329 2.161552 1.090358 2.147838 3.396989 10 H 3.913926 3.432508 2.154960 1.088436 2.162076 11 H 3.432501 3.913968 3.400348 2.162079 1.088435 12 H 2.161538 3.419348 3.862617 3.396998 2.147863 13 H 2.179737 3.267053 4.469729 4.855651 4.211143 14 H 3.267473 2.179573 2.896247 4.210297 4.855278 15 S 3.087597 3.086281 4.463629 5.498593 5.499322 16 O 3.927300 3.926007 5.235074 6.266969 6.267767 17 O 3.927529 3.926235 5.235451 6.267444 6.268242 18 H 3.267643 2.179562 2.895992 4.210095 4.855221 19 H 2.179726 3.267221 4.469815 4.855593 4.210941 6 7 8 9 10 6 C 0.000000 7 C 2.426923 0.000000 8 C 3.815511 3.126420 0.000000 9 H 3.862617 4.711480 2.591121 0.000000 10 H 3.400338 5.366081 4.581864 2.472931 0.000000 11 H 2.154964 4.581843 5.366241 4.298378 2.495602 12 H 1.090358 2.591163 4.711695 4.952964 4.298395 13 H 2.897205 1.078738 3.772156 5.363762 5.924224 14 H 4.469865 3.772965 1.078841 2.839786 4.965574 15 S 4.465396 2.403522 2.400000 4.915988 6.514459 16 O 5.236955 3.185736 3.182383 5.626107 7.258601 17 O 5.237333 3.185717 3.182361 5.626460 7.259118 18 H 4.469953 3.773303 1.078842 2.839367 4.965296 19 H 2.896951 1.078739 3.772493 5.363915 5.924163 11 12 13 14 15 11 H 0.000000 12 H 2.472978 0.000000 13 H 4.966682 2.841181 0.000000 14 H 5.923820 5.364095 4.179998 0.000000 15 S 6.515554 4.918804 2.778634 2.776017 0.000000 16 O 7.259828 5.629185 3.754650 3.752132 1.422023 17 O 7.260346 5.629540 3.078406 3.075388 1.422024 18 H 5.923759 5.364249 4.560085 1.821631 2.776052 19 H 4.966406 2.840764 1.821771 4.560084 2.778668 16 17 18 19 16 O 0.000000 17 O 2.535954 0.000000 18 H 3.075511 3.751989 0.000000 19 H 3.078524 3.754511 4.180811 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 -0.827286 0.709200 -0.000313 2 6 0 -0.826205 -0.708052 -0.000278 3 6 0 -2.065082 -1.386470 -0.000278 4 6 0 -3.276039 -0.700448 -0.000331 5 6 0 -3.277092 0.697968 -0.000367 6 6 0 -2.067161 1.385795 -0.000347 7 6 0 0.353171 1.564546 -0.000293 8 6 0 0.355520 -1.561873 -0.000215 9 1 0 -2.068686 -2.476822 -0.000247 10 1 0 -4.215701 -1.249746 -0.000347 11 1 0 -4.217576 1.245855 -0.000410 12 1 0 -2.072344 2.476140 -0.000372 13 1 0 0.591164 2.091021 -0.911258 14 1 0 0.592955 -2.088976 -0.911085 15 16 0 2.177757 0.000001 0.000423 16 8 0 2.821032 -0.000193 1.268629 17 8 0 2.821937 -0.000259 -1.267325 18 1 0 0.592576 -2.089339 0.910546 19 1 0 0.590785 2.091472 0.910512 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3350227 0.5704723 0.5090561 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 329.3706373132 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\Chelotropic\PM6_SO2_OPTIMISED_ABOVE_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000011 -0.000001 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) = 0.438565725333E-01 A.U. after 12 cycles NFock= 11 Conv=0.56D-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 -0.000208623 0.000073315 -0.000001314 2 6 -0.000211146 -0.000074688 -0.000001325 3 6 0.000215581 0.000054618 0.000002532 4 6 -0.000060416 0.000238894 0.000000037 5 6 -0.000060688 -0.000238822 0.000000020 6 6 0.000215477 -0.000053591 0.000002535 7 6 -0.052210152 0.044855575 0.000019798 8 6 -0.052297414 -0.044793360 0.000017605 9 1 -0.000043982 -0.000018798 -0.000000032 10 1 0.000062434 -0.000029817 -0.000000174 11 1 0.000062545 0.000029753 -0.000000166 12 1 -0.000044098 0.000018740 -0.000000028 13 1 0.000017320 -0.000077436 0.000030275 14 1 0.000016170 0.000076233 0.000030271 15 16 0.104595438 -0.000060934 -0.000036499 16 8 -0.000044323 0.000000804 -0.000248340 17 8 -0.000044030 0.000000748 0.000247683 18 1 0.000019367 0.000080329 -0.000031425 19 1 0.000020541 -0.000081563 -0.000031453 ------------------------------------------------------------------- Cartesian Forces: Max 0.104595438 RMS 0.018927419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065347422 RMS 0.009037902 Search for a local minimum. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -4.83D-06 DEPred=-3.86D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 8.15D-03 DXNew= 1.4270D+00 2.4445D-02 Trust test= 1.25D+00 RLast= 8.15D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00444 0.01160 0.01390 0.01665 0.02081 Eigenvalues --- 0.02099 0.02104 0.02117 0.02136 0.02141 Eigenvalues --- 0.03242 0.03851 0.05523 0.05757 0.05869 Eigenvalues --- 0.06271 0.06853 0.07353 0.07975 0.09967 Eigenvalues --- 0.10584 0.11395 0.11941 0.16000 0.16000 Eigenvalues --- 0.16049 0.18847 0.22000 0.22108 0.24294 Eigenvalues --- 0.24720 0.28014 0.32373 0.32503 0.32605 Eigenvalues --- 0.32606 0.32607 0.34840 0.34873 0.34984 Eigenvalues --- 0.35183 0.40119 0.41623 0.43923 0.46115 Eigenvalues --- 0.47223 0.58088 0.96151 0.975431000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-2.84865942D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.37750 -0.35150 -0.08612 0.06012 Iteration 1 RMS(Cart)= 0.00057048 RMS(Int)= 0.00000226 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000225 Iteration 1 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67822 -0.00601 0.00015 -0.00044 -0.00028 2.67794 R2 2.66918 -0.00018 0.00027 0.00051 0.00078 2.66996 R3 2.75479 -0.00310 0.00001 -0.00011 -0.00010 2.75469 R4 2.66918 -0.00018 0.00027 0.00051 0.00078 2.66996 R5 2.75504 -0.00310 0.00000 -0.00011 -0.00011 2.75493 R6 2.63008 0.00036 -0.00047 0.00005 -0.00042 2.62966 R7 2.06048 -0.00002 -0.00029 0.00013 -0.00016 2.06032 R8 2.64262 0.00093 0.00023 0.00058 0.00081 2.64343 R9 2.05685 0.00004 0.00009 0.00008 0.00017 2.05702 R10 2.63007 0.00036 -0.00047 0.00005 -0.00042 2.62965 R11 2.05684 0.00004 0.00009 0.00008 0.00017 2.05702 R12 2.06048 -0.00002 -0.00029 0.00013 -0.00016 2.06032 R13 2.03852 0.00001 0.00009 -0.00006 0.00003 2.03855 R14 4.54200 -0.06531 0.00000 0.00000 0.00000 4.54200 R15 2.03852 0.00001 0.00009 -0.00006 0.00003 2.03855 R16 2.03871 0.00001 0.00010 -0.00006 0.00003 2.03875 R17 4.53534 -0.06535 0.00000 0.00000 0.00000 4.53534 R18 2.03872 0.00001 0.00010 -0.00006 0.00003 2.03875 R19 2.68723 -0.00020 -0.00011 -0.00017 -0.00028 2.68695 R20 2.68724 -0.00020 -0.00011 -0.00017 -0.00028 2.68695 A1 2.07109 0.00144 -0.00004 0.00000 -0.00004 2.07105 A2 2.19707 -0.00658 -0.00024 0.00047 0.00024 2.19731 A3 2.01502 0.00514 0.00028 -0.00047 -0.00020 2.01482 A4 2.07104 0.00144 -0.00004 0.00000 -0.00004 2.07100 A5 2.19724 -0.00657 -0.00023 0.00047 0.00024 2.19748 A6 2.01491 0.00514 0.00027 -0.00047 -0.00021 2.01470 A7 2.12516 -0.00127 -0.00007 0.00012 0.00006 2.12522 A8 2.07511 0.00059 -0.00043 -0.00030 -0.00072 2.07438 A9 2.08292 0.00068 0.00049 0.00017 0.00066 2.08359 A10 2.08698 -0.00016 0.00010 -0.00013 -0.00002 2.08696 A11 2.09716 0.00014 0.00049 0.00033 0.00082 2.09799 A12 2.09904 0.00002 -0.00060 -0.00020 -0.00080 2.09824 A13 2.08697 -0.00016 0.00010 -0.00013 -0.00002 2.08694 A14 2.09905 0.00002 -0.00060 -0.00020 -0.00080 2.09825 A15 2.09717 0.00014 0.00049 0.00033 0.00082 2.09799 A16 2.12514 -0.00127 -0.00007 0.00012 0.00006 2.12520 A17 2.07508 0.00059 -0.00043 -0.00030 -0.00073 2.07436 A18 2.08297 0.00068 0.00049 0.00017 0.00067 2.08363 A19 2.05443 0.00002 -0.00021 0.00013 -0.00008 2.05435 A20 1.80573 -0.00011 0.00036 -0.00070 -0.00033 1.80540 A21 2.05442 0.00002 -0.00021 0.00012 -0.00009 2.05432 A22 1.72183 0.00007 0.00074 0.00025 0.00099 1.72282 A23 2.01088 -0.00005 -0.00068 -0.00013 -0.00082 2.01007 A24 1.72187 0.00008 0.00075 0.00027 0.00102 1.72289 A25 2.05386 0.00002 -0.00020 0.00013 -0.00007 2.05379 A26 1.80730 -0.00010 0.00036 -0.00070 -0.00034 1.80696 A27 2.05384 0.00002 -0.00020 0.00012 -0.00009 2.05376 A28 1.72246 0.00007 0.00073 0.00024 0.00097 1.72343 A29 2.01034 -0.00005 -0.00068 -0.00013 -0.00081 2.00953 A30 1.72250 0.00007 0.00073 0.00027 0.00100 1.72350 A31 1.41743 0.01336 -0.00026 0.00046 0.00019 1.41763 A32 1.92171 -0.00288 0.00039 0.00010 0.00049 1.92220 A33 1.92169 -0.00288 0.00038 0.00009 0.00047 1.92217 A34 1.92156 -0.00288 0.00037 0.00010 0.00047 1.92203 A35 1.92154 -0.00288 0.00037 0.00009 0.00046 1.92199 A36 2.20205 0.00217 -0.00093 -0.00046 -0.00140 2.20065 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14157 0.00000 0.00000 0.00002 0.00002 -3.14155 D3 3.14157 0.00000 0.00000 -0.00001 -0.00002 3.14155 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00003 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 D9 1.87572 0.00002 0.00099 -0.00027 0.00072 1.87645 D10 -0.00026 0.00000 -0.00004 -0.00018 -0.00022 -0.00049 D11 -1.87628 -0.00003 -0.00108 -0.00012 -0.00121 -1.87749 D12 -1.26589 0.00002 0.00099 -0.00028 0.00071 -1.26518 D13 3.14131 0.00000 -0.00004 -0.00020 -0.00024 3.14107 D14 1.26529 -0.00003 -0.00109 -0.00014 -0.00122 1.26407 D15 0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 D16 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00003 D19 -1.87722 -0.00002 -0.00098 0.00028 -0.00070 -1.87792 D20 0.00026 0.00000 0.00004 0.00018 0.00022 0.00049 D21 1.87778 0.00003 0.00106 0.00012 0.00118 1.87897 D22 1.26439 -0.00002 -0.00097 0.00029 -0.00068 1.26371 D23 -3.14131 0.00000 0.00004 0.00020 0.00024 -3.14107 D24 -1.26379 0.00003 0.00107 0.00013 0.00120 -1.26259 D25 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00003 D26 3.14157 0.00000 0.00000 -0.00001 -0.00002 3.14156 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 D34 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D35 -3.14157 0.00000 0.00000 0.00001 0.00002 -3.14156 D36 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D37 0.00028 0.00000 0.00004 0.00020 0.00024 0.00052 D38 -1.88958 -0.00152 -0.00025 -0.00006 -0.00031 -1.88989 D39 1.89011 0.00152 0.00033 0.00044 0.00077 1.89088 D40 -2.11745 -0.00001 -0.00013 0.00019 0.00006 -2.11739 D41 2.27588 -0.00153 -0.00042 -0.00007 -0.00048 2.27539 D42 -0.22762 0.00151 0.00016 0.00043 0.00060 -0.22702 D43 2.11800 0.00001 0.00021 0.00020 0.00041 2.11841 D44 0.22815 -0.00151 -0.00008 -0.00006 -0.00014 0.22801 D45 -2.27535 0.00153 0.00050 0.00044 0.00094 -2.27441 D46 -0.00028 0.00000 -0.00004 -0.00020 -0.00024 -0.00052 D47 1.88975 0.00152 0.00027 0.00006 0.00033 1.89008 D48 -1.89029 -0.00152 -0.00035 -0.00044 -0.00079 -1.89108 D49 2.11758 0.00001 0.00013 -0.00019 -0.00006 2.11751 D50 -2.27558 0.00153 0.00044 0.00007 0.00051 -2.27508 D51 0.22757 -0.00151 -0.00018 -0.00043 -0.00061 0.22696 D52 -2.11813 -0.00001 -0.00021 -0.00020 -0.00041 -2.11854 D53 -0.22810 0.00151 0.00010 0.00006 0.00016 -0.22795 D54 2.27505 -0.00153 -0.00052 -0.00044 -0.00096 2.27409 Item Value Threshold Converged? Maximum Force 0.000201 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.002060 0.001800 NO RMS Displacement 0.000571 0.001200 YES Predicted change in Energy=-1.032765D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.005447 -0.710296 -0.000353 2 6 0 1.005294 0.706807 -0.000318 3 6 0 2.245002 1.384566 -0.000202 4 6 0 3.455332 0.697889 -0.000160 5 6 0 3.455469 -0.700956 -0.000195 6 6 0 2.245266 -1.387853 -0.000271 7 6 0 -0.175323 -1.565117 -0.000422 8 6 0 -0.175619 1.561655 -0.000344 9 1 0 2.248570 2.474834 -0.000169 10 1 0 4.395870 1.245866 -0.000102 11 1 0 4.396111 -1.248754 -0.000165 12 1 0 2.248985 -2.478120 -0.000292 13 1 0 -0.413017 -2.092000 -0.911250 14 1 0 -0.412081 2.089466 -0.911077 15 16 0 -1.998731 0.000803 0.000681 16 8 0 -2.642571 0.001438 1.268433 17 8 0 -2.643983 0.001504 -1.266354 18 1 0 -0.411569 2.090175 0.910114 19 1 0 -0.412505 -2.092799 0.910079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417103 0.000000 3 C 2.434120 1.412881 0.000000 4 C 2.825760 2.450054 1.391555 0.000000 5 C 2.450040 2.825801 2.411355 1.398844 0.000000 6 C 1.412881 2.434159 2.772419 2.411344 1.391553 7 C 1.457717 2.560370 3.815574 4.278183 3.732215 8 C 2.560601 1.457848 2.427090 3.732278 4.278341 9 H 3.419124 2.161401 1.090274 2.147978 3.397388 10 H 3.914273 3.433160 2.155335 1.088527 2.162052 11 H 3.433152 3.914314 3.400241 2.162055 1.088526 12 H 2.161385 3.419141 3.862688 3.397397 2.148003 13 H 2.179651 3.267220 4.470077 4.855686 4.210726 14 H 3.267640 2.179491 2.895975 4.209887 4.855318 15 S 3.087191 3.085873 4.463639 5.498430 5.499161 16 O 3.927394 3.926091 5.235537 6.267280 6.268083 17 O 3.927819 3.926515 5.236237 6.268161 6.268965 18 H 3.267954 2.179471 2.895501 4.209511 4.855209 19 H 2.179631 3.267533 4.470238 4.855578 4.210351 6 7 8 9 10 6 C 0.000000 7 C 2.427071 0.000000 8 C 3.815793 3.126771 0.000000 9 H 3.862688 4.711312 2.590480 0.000000 10 H 3.400231 5.366324 4.582382 2.474117 0.000000 11 H 2.155338 4.582368 5.366480 4.298493 2.494620 12 H 1.090274 2.590530 4.711527 4.952954 4.298510 13 H 2.896925 1.078755 3.772970 5.363776 5.924266 14 H 4.470213 3.773767 1.078858 2.838544 4.965675 15 S 4.465409 2.403522 2.400000 4.915323 6.514684 16 O 5.237431 3.186126 3.182754 5.625860 7.259299 17 O 5.238133 3.186089 3.182715 5.626514 7.260259 18 H 4.470375 3.774393 1.078860 2.837766 4.965160 19 H 2.896452 1.078757 3.773595 5.364061 5.924153 11 12 13 14 15 11 H 0.000000 12 H 2.474165 0.000000 13 H 4.966774 2.839927 0.000000 14 H 5.923866 5.364107 4.181466 0.000000 15 S 6.515780 4.918145 2.779556 2.776918 0.000000 16 O 7.260534 5.628960 3.755584 3.753026 1.421874 17 O 7.261494 5.629616 3.079946 3.076880 1.421875 18 H 5.923752 5.364393 4.561574 1.821191 2.776982 19 H 4.966260 2.839151 1.821329 4.561573 2.779620 16 17 18 19 16 O 0.000000 17 O 2.534787 0.000000 18 H 3.077107 3.752763 0.000000 19 H 3.080169 3.755324 4.182975 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 -0.827126 0.709129 -0.000479 2 6 0 -0.826039 -0.707974 -0.000444 3 6 0 -2.065300 -1.386549 -0.000328 4 6 0 -3.276082 -0.700669 -0.000285 5 6 0 -3.277141 0.698175 -0.000320 6 6 0 -2.067390 1.385869 -0.000397 7 6 0 0.353082 1.564727 -0.000548 8 6 0 0.355437 -1.562043 -0.000469 9 1 0 -2.068150 -2.476820 -0.000295 10 1 0 -4.216258 -1.249266 -0.000228 11 1 0 -4.218143 1.245353 -0.000290 12 1 0 -2.071827 2.476134 -0.000418 13 1 0 0.590428 2.091767 -0.911376 14 1 0 0.592247 -2.089699 -0.911203 15 16 0 2.177521 0.000009 0.000555 16 8 0 2.821361 -0.000202 1.268307 17 8 0 2.822773 -0.000267 -1.266480 18 1 0 0.591735 -2.090408 0.909988 19 1 0 0.589916 2.092566 0.909953 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3351650 0.5704429 0.5089892 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 329.3632174047 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\Chelotropic\PM6_SO2_OPTIMISED_ABOVE_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000022 -0.000001 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) = 0.438552874912E-01 A.U. after 12 cycles NFock= 11 Conv=0.63D-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 0.000002248 0.000135689 -0.000002448 2 6 0.000002278 -0.000135149 -0.000002455 3 6 0.000044780 -0.000053354 0.000004730 4 6 -0.000035698 0.000018628 0.000000047 5 6 -0.000035641 -0.000018594 0.000000044 6 6 0.000044629 0.000053424 0.000004738 7 6 -0.052209216 0.044811711 0.000030253 8 6 -0.052299883 -0.044751493 0.000028063 9 1 0.000012562 0.000017847 -0.000000060 10 1 -0.000020691 -0.000004310 -0.000000317 11 1 -0.000020643 0.000004263 -0.000000316 12 1 0.000012641 -0.000017995 -0.000000059 13 1 -0.000019771 -0.000029347 0.000008213 14 1 -0.000019818 0.000028793 0.000008315 15 16 0.104634826 -0.000059033 -0.000056769 16 8 -0.000032632 -0.000000229 -0.000035964 17 8 -0.000032376 -0.000000261 0.000034716 18 1 -0.000013837 0.000036434 -0.000010410 19 1 -0.000013758 -0.000037021 -0.000010321 ------------------------------------------------------------------- Cartesian Forces: Max 0.104634826 RMS 0.018927555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065418489 RMS 0.009047811 Search for a local minimum. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 DE= -1.29D-06 DEPred=-1.03D-06 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 5.36D-03 DXNew= 1.4270D+00 1.6082D-02 Trust test= 1.24D+00 RLast= 5.36D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00439 0.01160 0.01388 0.01665 0.02081 Eigenvalues --- 0.02099 0.02104 0.02117 0.02136 0.02141 Eigenvalues --- 0.03241 0.03789 0.05526 0.05755 0.05875 Eigenvalues --- 0.06273 0.06828 0.07739 0.07969 0.09554 Eigenvalues --- 0.09970 0.10587 0.11936 0.16000 0.16000 Eigenvalues --- 0.16055 0.17285 0.22000 0.22113 0.24294 Eigenvalues --- 0.24720 0.27275 0.32324 0.32503 0.32605 Eigenvalues --- 0.32606 0.32607 0.34873 0.34984 0.34990 Eigenvalues --- 0.35523 0.41420 0.41623 0.45329 0.46115 Eigenvalues --- 0.47043 0.59945 0.95381 0.975431000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.84872686D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.23337 -0.21980 -0.05514 0.04511 -0.00353 Iteration 1 RMS(Cart)= 0.00038335 RMS(Int)= 0.00000197 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000197 Iteration 1 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67794 -0.00610 0.00003 -0.00026 -0.00023 2.67771 R2 2.66996 -0.00036 -0.00001 0.00016 0.00015 2.67011 R3 2.75469 -0.00306 -0.00007 0.00015 0.00009 2.75477 R4 2.66996 -0.00036 -0.00001 0.00016 0.00015 2.67011 R5 2.75493 -0.00306 -0.00007 0.00015 0.00008 2.75502 R6 2.62966 0.00030 -0.00002 -0.00024 -0.00026 2.62940 R7 2.06032 0.00002 -0.00004 0.00007 0.00003 2.06035 R8 2.64343 0.00073 0.00007 -0.00005 0.00003 2.64346 R9 2.05702 -0.00002 0.00004 -0.00008 -0.00004 2.05697 R10 2.62965 0.00030 -0.00002 -0.00023 -0.00026 2.62940 R11 2.05702 -0.00002 0.00004 -0.00008 -0.00004 2.05697 R12 2.06032 0.00002 -0.00004 0.00007 0.00003 2.06035 R13 2.03855 0.00001 0.00000 0.00003 0.00003 2.03858 R14 4.54200 -0.06538 0.00000 0.00000 0.00000 4.54200 R15 2.03855 0.00001 0.00000 0.00003 0.00003 2.03859 R16 2.03875 0.00001 0.00000 0.00003 0.00003 2.03877 R17 4.53534 -0.06542 0.00000 0.00000 0.00000 4.53534 R18 2.03875 0.00001 0.00000 0.00003 0.00003 2.03878 R19 2.68695 -0.00002 -0.00009 0.00002 -0.00007 2.68688 R20 2.68695 -0.00002 -0.00009 0.00002 -0.00007 2.68689 A1 2.07105 0.00145 -0.00003 -0.00002 -0.00005 2.07100 A2 2.19731 -0.00660 0.00012 0.00013 0.00026 2.19757 A3 2.01482 0.00515 -0.00009 -0.00011 -0.00021 2.01462 A4 2.07100 0.00145 -0.00003 -0.00002 -0.00005 2.07095 A5 2.19748 -0.00660 0.00012 0.00013 0.00026 2.19774 A6 2.01470 0.00515 -0.00009 -0.00011 -0.00021 2.01449 A7 2.12522 -0.00129 0.00007 0.00000 0.00008 2.12529 A8 2.07438 0.00066 -0.00012 0.00006 -0.00006 2.07432 A9 2.08359 0.00063 0.00005 -0.00006 -0.00001 2.08357 A10 2.08696 -0.00015 -0.00004 0.00002 -0.00002 2.08693 A11 2.09799 0.00007 0.00010 0.00001 0.00010 2.09809 A12 2.09824 0.00008 -0.00006 -0.00002 -0.00008 2.09816 A13 2.08694 -0.00015 -0.00004 0.00002 -0.00002 2.08692 A14 2.09825 0.00008 -0.00006 -0.00002 -0.00008 2.09817 A15 2.09799 0.00007 0.00010 0.00001 0.00010 2.09810 A16 2.12520 -0.00129 0.00007 0.00000 0.00008 2.12527 A17 2.07436 0.00066 -0.00012 0.00006 -0.00006 2.07430 A18 2.08363 0.00063 0.00005 -0.00006 -0.00002 2.08362 A19 2.05435 0.00002 0.00004 0.00014 0.00017 2.05453 A20 1.80540 -0.00008 -0.00019 -0.00022 -0.00041 1.80499 A21 2.05432 0.00002 0.00003 0.00011 0.00015 2.05447 A22 1.72282 0.00003 0.00026 0.00001 0.00027 1.72309 A23 2.01007 -0.00003 -0.00026 -0.00016 -0.00043 2.00964 A24 1.72289 0.00003 0.00026 0.00006 0.00032 1.72321 A25 2.05379 0.00002 0.00004 0.00014 0.00018 2.05397 A26 1.80696 -0.00007 -0.00019 -0.00022 -0.00041 1.80655 A27 2.05376 0.00002 0.00004 0.00011 0.00015 2.05391 A28 1.72343 0.00002 0.00025 0.00001 0.00026 1.72369 A29 2.00953 -0.00003 -0.00026 -0.00016 -0.00042 2.00910 A30 1.72350 0.00003 0.00026 0.00006 0.00031 1.72381 A31 1.41763 0.01335 0.00014 0.00017 0.00030 1.41793 A32 1.92220 -0.00291 0.00015 0.00002 0.00017 1.92238 A33 1.92217 -0.00292 0.00014 0.00000 0.00014 1.92231 A34 1.92203 -0.00291 0.00014 0.00003 0.00017 1.92221 A35 1.92199 -0.00292 0.00014 0.00000 0.00014 1.92214 A36 2.20065 0.00226 -0.00045 -0.00011 -0.00057 2.20008 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14155 0.00000 0.00000 0.00003 0.00003 -3.14152 D3 3.14155 0.00000 0.00000 -0.00003 -0.00003 3.14152 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00003 0.00000 0.00000 -0.00002 -0.00002 -0.00006 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14158 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14158 D8 0.00003 0.00000 0.00000 0.00002 0.00002 0.00005 D9 1.87645 -0.00001 0.00015 -0.00039 -0.00024 1.87621 D10 -0.00049 0.00000 -0.00005 -0.00032 -0.00038 -0.00086 D11 -1.87749 0.00000 -0.00026 -0.00030 -0.00057 -1.87805 D12 -1.26518 -0.00001 0.00015 -0.00042 -0.00027 -1.26545 D13 3.14107 0.00000 -0.00006 -0.00035 -0.00040 3.14066 D14 1.26407 0.00000 -0.00027 -0.00033 -0.00060 1.26347 D15 0.00003 0.00000 0.00000 0.00002 0.00002 0.00005 D16 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14158 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14158 D18 -0.00003 0.00000 0.00000 -0.00002 -0.00002 -0.00005 D19 -1.87792 0.00001 -0.00015 0.00039 0.00025 -1.87768 D20 0.00049 0.00000 0.00005 0.00032 0.00038 0.00086 D21 1.87897 0.00000 0.00026 0.00030 0.00056 1.87952 D22 1.26371 0.00001 -0.00014 0.00042 0.00028 1.26398 D23 -3.14107 0.00000 0.00006 0.00035 0.00041 -3.14066 D24 -1.26259 0.00000 0.00026 0.00033 0.00059 -1.26200 D25 -0.00003 0.00000 0.00000 -0.00002 -0.00002 -0.00006 D26 3.14156 0.00000 0.00000 -0.00002 -0.00003 3.14153 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14158 D28 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00003 0.00000 0.00000 0.00002 0.00002 0.00006 D34 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14158 D35 -3.14156 0.00000 0.00000 0.00002 0.00003 -3.14153 D36 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D37 0.00052 0.00000 0.00005 0.00035 0.00040 0.00092 D38 -1.88989 -0.00149 -0.00014 0.00026 0.00012 -1.88976 D39 1.89088 0.00149 0.00024 0.00041 0.00065 1.89153 D40 -2.11739 -0.00001 -0.00002 0.00027 0.00025 -2.11714 D41 2.27539 -0.00150 -0.00021 0.00018 -0.00003 2.27536 D42 -0.22702 0.00148 0.00017 0.00033 0.00049 -0.22653 D43 2.11841 0.00001 0.00013 0.00042 0.00055 2.11896 D44 0.22801 -0.00148 -0.00006 0.00033 0.00027 0.22828 D45 -2.27441 0.00150 0.00031 0.00048 0.00079 -2.27361 D46 -0.00052 0.00000 -0.00005 -0.00035 -0.00040 -0.00092 D47 1.89008 0.00148 0.00014 -0.00026 -0.00012 1.88995 D48 -1.89108 -0.00149 -0.00025 -0.00040 -0.00065 -1.89172 D49 2.11751 0.00001 0.00002 -0.00027 -0.00025 2.11727 D50 -2.27508 0.00150 0.00021 -0.00018 0.00003 -2.27505 D51 0.22696 -0.00148 -0.00017 -0.00032 -0.00049 0.22646 D52 -2.11854 -0.00001 -0.00013 -0.00042 -0.00055 -2.11909 D53 -0.22795 0.00148 0.00007 -0.00034 -0.00027 -0.22822 D54 2.27409 -0.00150 -0.00032 -0.00047 -0.00079 2.27329 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001557 0.001800 YES RMS Displacement 0.000384 0.001200 YES Predicted change in Energy=-1.579805D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4171 -DE/DX = -0.0061 ! ! R2 R(1,6) 1.4129 -DE/DX = -0.0004 ! ! R3 R(1,7) 1.4577 -DE/DX = -0.0031 ! ! R4 R(2,3) 1.4129 -DE/DX = -0.0004 ! ! R5 R(2,8) 1.4578 -DE/DX = -0.0031 ! ! R6 R(3,4) 1.3916 -DE/DX = 0.0003 ! ! R7 R(3,9) 1.0903 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3988 -DE/DX = 0.0007 ! ! R9 R(4,10) 1.0885 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3916 -DE/DX = 0.0003 ! ! R11 R(5,11) 1.0885 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0903 -DE/DX = 0.0 ! ! R13 R(7,13) 1.0788 -DE/DX = 0.0 ! ! R14 R(7,15) 2.4035 -DE/DX = -0.0654 ! ! R15 R(7,19) 1.0788 -DE/DX = 0.0 ! ! R16 R(8,14) 1.0789 -DE/DX = 0.0 ! ! R17 R(8,15) 2.4 -DE/DX = -0.0654 ! ! R18 R(8,18) 1.0789 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4219 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4219 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.6627 -DE/DX = 0.0014 ! ! A2 A(2,1,7) 125.8965 -DE/DX = -0.0066 ! ! A3 A(6,1,7) 115.4408 -DE/DX = 0.0052 ! ! A4 A(1,2,3) 118.6596 -DE/DX = 0.0014 ! ! A5 A(1,2,8) 125.9065 -DE/DX = -0.0066 ! ! A6 A(3,2,8) 115.4339 -DE/DX = 0.0052 ! ! A7 A(2,3,4) 121.7659 -DE/DX = -0.0013 ! ! A8 A(2,3,9) 118.8533 -DE/DX = 0.0007 ! ! A9 A(4,3,9) 119.3808 -DE/DX = 0.0006 ! ! A10 A(3,4,5) 119.5739 -DE/DX = -0.0002 ! ! A11 A(3,4,10) 120.2057 -DE/DX = 0.0001 ! ! A12 A(5,4,10) 120.2204 -DE/DX = 0.0001 ! ! A13 A(4,5,6) 119.5731 -DE/DX = -0.0002 ! ! A14 A(4,5,11) 120.2207 -DE/DX = 0.0001 ! ! A15 A(6,5,11) 120.2062 -DE/DX = 0.0001 ! ! A16 A(1,6,5) 121.7648 -DE/DX = -0.0013 ! ! A17 A(1,6,12) 118.8519 -DE/DX = 0.0007 ! ! A18 A(5,6,12) 119.3833 -DE/DX = 0.0006 ! ! A19 A(1,7,13) 117.7058 -DE/DX = 0.0 ! ! A20 A(1,7,15) 103.4417 -DE/DX = -0.0001 ! ! A21 A(1,7,19) 117.7039 -DE/DX = 0.0 ! ! A22 A(13,7,15) 98.7102 -DE/DX = 0.0 ! ! A23 A(13,7,19) 115.1685 -DE/DX = 0.0 ! ! A24 A(15,7,19) 98.7142 -DE/DX = 0.0 ! ! A25 A(2,8,14) 117.6735 -DE/DX = 0.0 ! ! A26 A(2,8,15) 103.5313 -DE/DX = -0.0001 ! ! A27 A(2,8,18) 117.6715 -DE/DX = 0.0 ! ! A28 A(14,8,15) 98.7451 -DE/DX = 0.0 ! ! A29 A(14,8,18) 115.1375 -DE/DX = 0.0 ! ! A30 A(15,8,18) 98.7491 -DE/DX = 0.0 ! ! A31 A(7,15,8) 81.2239 -DE/DX = 0.0134 ! ! A32 A(7,15,16) 110.1342 -DE/DX = -0.0029 ! ! A33 A(7,15,17) 110.1321 -DE/DX = -0.0029 ! ! A34 A(8,15,16) 110.1243 -DE/DX = -0.0029 ! ! A35 A(8,15,17) 110.1221 -DE/DX = -0.0029 ! ! A36 A(16,15,17) 126.0878 -DE/DX = 0.0023 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.9977 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.9977 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0018 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.9996 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.9997 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.0017 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 107.5125 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -0.0279 -DE/DX = 0.0 ! ! D11 D(2,1,7,19) -107.5721 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -72.4897 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) 179.9699 -DE/DX = 0.0 ! ! D14 D(6,1,7,19) 72.4257 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 0.0018 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -179.9996 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 179.9997 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -0.0017 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -107.597 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 0.0279 -DE/DX = 0.0 ! ! D21 D(1,2,8,18) 107.6568 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 72.4052 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -179.9699 -DE/DX = 0.0 ! ! D24 D(3,2,8,18) -72.341 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -0.0018 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 179.998 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 179.9996 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.0005 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) 179.9998 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) -179.9998 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) 0.0 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.0018 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -179.9996 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -179.998 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.0005 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) 0.0297 -DE/DX = 0.0 ! ! D38 D(1,7,15,16) -108.2824 -DE/DX = -0.0015 ! ! D39 D(1,7,15,17) 108.3396 -DE/DX = 0.0015 ! ! D40 D(13,7,15,8) -121.3173 -DE/DX = 0.0 ! ! D41 D(13,7,15,16) 130.3705 -DE/DX = -0.0015 ! ! D42 D(13,7,15,17) -13.0074 -DE/DX = 0.0015 ! ! D43 D(19,7,15,8) 121.3762 -DE/DX = 0.0 ! ! D44 D(19,7,15,16) 13.064 -DE/DX = -0.0015 ! ! D45 D(19,7,15,17) -130.3139 -DE/DX = 0.0015 ! ! D46 D(2,8,15,7) -0.0298 -DE/DX = 0.0 ! ! D47 D(2,8,15,16) 108.2934 -DE/DX = 0.0015 ! ! D48 D(2,8,15,17) -108.3507 -DE/DX = -0.0015 ! ! D49 D(14,8,15,7) 121.3247 -DE/DX = 0.0 ! ! D50 D(14,8,15,16) -130.3522 -DE/DX = 0.0015 ! ! D51 D(14,8,15,17) 13.0037 -DE/DX = -0.0015 ! ! D52 D(18,8,15,7) -121.3835 -DE/DX = 0.0 ! ! D53 D(18,8,15,16) -13.0604 -DE/DX = 0.0015 ! ! D54 D(18,8,15,17) 130.2955 -DE/DX = -0.0015 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.005447 -0.710296 -0.000353 2 6 0 1.005294 0.706807 -0.000318 3 6 0 2.245002 1.384566 -0.000202 4 6 0 3.455332 0.697889 -0.000160 5 6 0 3.455469 -0.700956 -0.000195 6 6 0 2.245266 -1.387853 -0.000271 7 6 0 -0.175323 -1.565117 -0.000422 8 6 0 -0.175619 1.561655 -0.000344 9 1 0 2.248570 2.474834 -0.000169 10 1 0 4.395870 1.245866 -0.000102 11 1 0 4.396111 -1.248754 -0.000165 12 1 0 2.248985 -2.478120 -0.000292 13 1 0 -0.413017 -2.092000 -0.911250 14 1 0 -0.412081 2.089466 -0.911077 15 16 0 -1.998731 0.000803 0.000681 16 8 0 -2.642571 0.001438 1.268433 17 8 0 -2.643983 0.001504 -1.266354 18 1 0 -0.411569 2.090175 0.910114 19 1 0 -0.412505 -2.092799 0.910079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417103 0.000000 3 C 2.434120 1.412881 0.000000 4 C 2.825760 2.450054 1.391555 0.000000 5 C 2.450040 2.825801 2.411355 1.398844 0.000000 6 C 1.412881 2.434159 2.772419 2.411344 1.391553 7 C 1.457717 2.560370 3.815574 4.278183 3.732215 8 C 2.560601 1.457848 2.427090 3.732278 4.278341 9 H 3.419124 2.161401 1.090274 2.147978 3.397388 10 H 3.914273 3.433160 2.155335 1.088527 2.162052 11 H 3.433152 3.914314 3.400241 2.162055 1.088526 12 H 2.161385 3.419141 3.862688 3.397397 2.148003 13 H 2.179651 3.267220 4.470077 4.855686 4.210726 14 H 3.267640 2.179491 2.895975 4.209887 4.855318 15 S 3.087191 3.085873 4.463639 5.498430 5.499161 16 O 3.927394 3.926091 5.235537 6.267280 6.268083 17 O 3.927819 3.926515 5.236237 6.268161 6.268965 18 H 3.267954 2.179471 2.895501 4.209511 4.855209 19 H 2.179631 3.267533 4.470238 4.855578 4.210351 6 7 8 9 10 6 C 0.000000 7 C 2.427071 0.000000 8 C 3.815793 3.126771 0.000000 9 H 3.862688 4.711312 2.590480 0.000000 10 H 3.400231 5.366324 4.582382 2.474117 0.000000 11 H 2.155338 4.582368 5.366480 4.298493 2.494620 12 H 1.090274 2.590530 4.711527 4.952954 4.298510 13 H 2.896925 1.078755 3.772970 5.363776 5.924266 14 H 4.470213 3.773767 1.078858 2.838544 4.965675 15 S 4.465409 2.403522 2.400000 4.915323 6.514684 16 O 5.237431 3.186126 3.182754 5.625860 7.259299 17 O 5.238133 3.186089 3.182715 5.626514 7.260259 18 H 4.470375 3.774393 1.078860 2.837766 4.965160 19 H 2.896452 1.078757 3.773595 5.364061 5.924153 11 12 13 14 15 11 H 0.000000 12 H 2.474165 0.000000 13 H 4.966774 2.839927 0.000000 14 H 5.923866 5.364107 4.181466 0.000000 15 S 6.515780 4.918145 2.779556 2.776918 0.000000 16 O 7.260534 5.628960 3.755584 3.753026 1.421874 17 O 7.261494 5.629616 3.079946 3.076880 1.421875 18 H 5.923752 5.364393 4.561574 1.821191 2.776982 19 H 4.966260 2.839151 1.821329 4.561573 2.779620 16 17 18 19 16 O 0.000000 17 O 2.534787 0.000000 18 H 3.077107 3.752763 0.000000 19 H 3.080169 3.755324 4.182975 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 -0.827126 0.709129 -0.000479 2 6 0 -0.826039 -0.707974 -0.000444 3 6 0 -2.065300 -1.386549 -0.000328 4 6 0 -3.276082 -0.700669 -0.000285 5 6 0 -3.277141 0.698175 -0.000320 6 6 0 -2.067390 1.385869 -0.000397 7 6 0 0.353082 1.564727 -0.000548 8 6 0 0.355437 -1.562043 -0.000469 9 1 0 -2.068150 -2.476820 -0.000295 10 1 0 -4.216258 -1.249266 -0.000228 11 1 0 -4.218143 1.245353 -0.000290 12 1 0 -2.071827 2.476134 -0.000418 13 1 0 0.590428 2.091767 -0.911376 14 1 0 0.592247 -2.089699 -0.911203 15 16 0 2.177521 0.000009 0.000555 16 8 0 2.821361 -0.000202 1.268307 17 8 0 2.822773 -0.000267 -1.266480 18 1 0 0.591735 -2.090408 0.909988 19 1 0 0.589916 2.092566 0.909953 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3351650 0.5704429 0.5089892 ********************************************************************** 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 -- -1.19599 -1.10819 -1.10328 -0.99727 -0.98880 Alpha occ. eigenvalues -- -0.88762 -0.85240 -0.77990 -0.74366 -0.73118 Alpha occ. eigenvalues -- -0.63008 -0.58325 -0.58200 -0.57840 -0.55800 Alpha occ. eigenvalues -- -0.55407 -0.54568 -0.54025 -0.52431 -0.52269 Alpha occ. eigenvalues -- -0.46978 -0.45967 -0.45838 -0.45338 -0.45029 Alpha occ. eigenvalues -- -0.39019 -0.35841 -0.34788 -0.31791 Alpha virt. eigenvalues -- -0.07743 0.00482 0.00513 0.00546 0.05324 Alpha virt. eigenvalues -- 0.08912 0.09636 0.13636 0.15037 0.16266 Alpha virt. eigenvalues -- 0.17584 0.17778 0.17816 0.18440 0.20219 Alpha virt. eigenvalues -- 0.20487 0.20642 0.21089 0.21819 0.21909 Alpha virt. eigenvalues -- 0.22105 0.22261 0.22827 0.26171 0.26567 Alpha virt. eigenvalues -- 0.26806 0.28452 0.30959 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.19599 -1.10819 -1.10328 -0.99727 -0.98880 1 1 C 1S 0.01563 -0.00009 0.38984 -0.33358 -0.29551 2 1PX 0.01187 0.00002 -0.09686 -0.13853 0.02925 3 1PY -0.00211 0.00001 -0.06134 0.03362 -0.21468 4 1PZ 0.00000 -0.00354 0.00001 0.00001 0.00000 5 2 C 1S 0.01569 -0.00009 0.38987 -0.33477 0.29395 6 1PX 0.01191 0.00002 -0.09696 -0.13839 -0.02947 7 1PY 0.00209 -0.00001 0.06117 -0.03295 -0.21497 8 1PZ 0.00000 -0.00355 0.00001 0.00001 0.00001 9 3 C 1S 0.00124 -0.00008 0.36062 0.07145 0.38708 10 1PX 0.00301 0.00000 0.01304 -0.20027 0.05883 11 1PY 0.00059 -0.00003 0.13169 0.03770 -0.00155 12 1PZ 0.00000 -0.00068 -0.00001 0.00001 -0.00001 13 4 C 1S -0.00101 -0.00007 0.34304 0.38387 0.15632 14 1PX 0.00024 -0.00003 0.11809 -0.00060 0.07918 15 1PY 0.00000 -0.00001 0.06482 0.08759 -0.11317 16 1PZ 0.00000 -0.00013 -0.00001 0.00000 0.00000 17 5 C 1S -0.00101 -0.00007 0.34303 0.38444 -0.15472 18 1PX 0.00024 -0.00003 0.11818 -0.00017 -0.07905 19 1PY 0.00000 0.00001 -0.06466 -0.08717 -0.11365 20 1PZ 0.00000 -0.00013 -0.00001 0.00000 0.00001 21 6 C 1S 0.00123 -0.00008 0.36057 0.07295 -0.38683 22 1PX 0.00300 0.00000 0.01323 -0.19994 -0.05969 23 1PY -0.00059 0.00003 -0.13167 -0.03799 -0.00173 24 1PZ 0.00000 -0.00068 0.00000 0.00001 0.00001 25 7 C 1S 0.03749 -0.00003 0.13220 -0.30696 -0.29998 26 1PX 0.02236 0.00002 -0.07348 0.07192 0.09642 27 1PY -0.01762 0.00001 -0.04640 0.06609 0.00739 28 1PZ 0.00001 -0.01286 0.00000 0.00000 0.00000 29 8 C 1S 0.03778 -0.00003 0.13226 -0.30830 0.29883 30 1PX 0.02253 0.00002 -0.07355 0.07239 -0.09611 31 1PY 0.01771 -0.00001 0.04627 -0.06599 0.00689 32 1PZ 0.00001 -0.01295 0.00000 0.00000 0.00000 33 9 H 1S 0.00069 -0.00002 0.10742 0.01205 0.17884 34 10 H 1S -0.00044 -0.00002 0.09785 0.15346 0.06632 35 11 H 1S -0.00044 -0.00002 0.09784 0.15370 -0.06566 36 12 H 1S 0.00068 -0.00002 0.10740 0.01274 -0.17877 37 13 H 1S 0.01811 0.00741 0.04716 -0.12131 -0.12922 38 14 H 1S 0.01824 0.00746 0.04720 -0.12189 0.12884 39 15 S 1S 0.62463 0.00000 0.00548 -0.04332 -0.00002 40 1PX 0.21681 0.00027 -0.03261 0.09202 -0.00002 41 1PY -0.00018 -0.00001 -0.00003 0.00021 -0.04151 42 1PZ 0.00012 -0.47157 -0.00012 0.00005 0.00000 43 1D 0 0.09075 -0.00009 -0.00406 0.01232 -0.00001 44 1D+1 -0.00008 -0.09775 -0.00002 -0.00001 0.00000 45 1D-1 0.00000 0.00004 0.00000 0.00000 0.00000 46 1D+2 0.02111 0.00005 0.00011 0.00079 0.00000 47 1D-2 -0.00001 0.00000 0.00001 -0.00003 0.00444 48 16 O 1S 0.44755 -0.58784 -0.01741 0.05489 -0.00003 49 1PX -0.09797 0.11268 -0.00268 0.01435 0.00000 50 1PY 0.00001 -0.00003 -0.00001 0.00005 -0.01028 51 1PZ -0.25274 0.15963 0.00692 -0.01289 0.00001 52 17 O 1S 0.44755 0.58785 -0.01715 0.05489 -0.00003 53 1PX -0.09825 -0.11285 -0.00272 0.01433 0.00000 54 1PY 0.00002 0.00004 -0.00001 0.00006 -0.01028 55 1PZ 0.25263 0.15950 -0.00685 0.01290 -0.00001 56 18 H 1S 0.01824 -0.00747 0.04721 -0.12188 0.12886 57 19 H 1S 0.01811 -0.00742 0.04716 -0.12130 -0.12924 6 7 8 9 10 O O O O O Eigenvalues -- -0.88762 -0.85240 -0.77990 -0.74366 -0.73118 1 1 C 1S -0.10137 -0.15051 -0.21330 -0.01932 0.21771 2 1PX -0.15510 0.22594 -0.10188 -0.06920 -0.13222 3 1PY -0.07819 0.11217 0.31364 -0.04554 0.13135 4 1PZ 0.00001 -0.00002 0.00001 0.00003 0.00001 5 2 C 1S 0.10081 -0.15101 -0.21354 -0.02180 -0.21738 6 1PX 0.15550 0.22582 -0.10143 -0.06803 0.13260 7 1PY -0.07830 -0.11147 -0.31364 0.04699 0.13124 8 1PZ -0.00001 -0.00001 0.00002 0.00002 -0.00002 9 3 C 1S -0.28143 -0.15369 0.31999 0.05609 -0.11650 10 1PX 0.17895 -0.12438 -0.02155 -0.01563 -0.29632 11 1PY -0.00672 -0.04275 -0.19236 0.01477 -0.00212 12 1PZ -0.00001 0.00001 0.00001 0.00001 0.00002 13 4 C 1S -0.27340 0.25459 -0.11262 -0.04348 0.25471 14 1PX -0.06774 -0.15343 0.14220 0.07292 -0.06911 15 1PY 0.19042 0.10225 -0.20673 -0.03982 -0.16840 16 1PZ 0.00000 0.00001 0.00000 0.00000 0.00001 17 5 C 1S 0.27396 0.25397 -0.11279 -0.04632 -0.25430 18 1PX 0.06722 -0.15336 0.14191 0.07347 0.06860 19 1PY 0.19035 -0.10291 0.20684 0.03805 -0.16879 20 1PZ -0.00001 0.00001 -0.00001 0.00000 0.00000 21 6 C 1S 0.28125 -0.15407 0.32002 0.05710 0.11583 22 1PX -0.17925 -0.12388 -0.02162 -0.01231 0.29657 23 1PY -0.00687 0.04256 0.19230 -0.01480 -0.00165 24 1PZ 0.00001 0.00001 0.00000 0.00001 -0.00002 25 7 C 1S -0.36374 0.35985 0.11962 -0.10183 -0.23686 26 1PX 0.01386 0.07039 0.02583 0.07392 -0.18247 27 1PY -0.01417 0.04203 0.15067 -0.05762 -0.11323 28 1PZ 0.00001 -0.00002 0.00001 0.00005 0.00004 29 8 C 1S 0.36433 0.35904 0.11950 -0.09963 0.23762 30 1PX -0.01366 0.07064 0.02605 0.07625 0.18173 31 1PY -0.01438 -0.04194 -0.15078 0.05685 -0.11358 32 1PZ -0.00001 -0.00002 0.00002 0.00005 -0.00004 33 9 H 1S -0.12202 -0.04161 0.25906 0.01541 -0.04988 34 10 H 1S -0.14341 0.16133 -0.06109 -0.04584 0.20437 35 11 H 1S 0.14373 0.16098 -0.06121 -0.04803 -0.20393 36 12 H 1S 0.12201 -0.04178 0.25905 0.01585 0.04960 37 13 H 1S -0.17366 0.19051 0.10305 -0.05586 -0.17402 38 14 H 1S 0.17399 0.19010 0.10308 -0.05428 0.17434 39 15 S 1S 0.00035 0.14323 -0.01874 0.49411 -0.00260 40 1PX -0.00044 -0.13312 0.01364 -0.08814 0.00016 41 1PY -0.07924 -0.00019 -0.00012 -0.00065 -0.12759 42 1PZ 0.00000 -0.00008 0.00001 -0.00005 0.00000 43 1D 0 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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 1PY 1.10359 32 1PZ 0.00000 1.15838 33 9 H 1S 0.00000 0.00000 0.84835 34 10 H 1S 0.00000 0.00000 0.00000 0.85223 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.85223 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 0.84834 37 13 H 1S 0.00000 0.83263 38 14 H 1S 0.00000 0.00000 0.83254 39 15 S 1S 0.00000 0.00000 0.00000 1.57716 40 1PX 0.00000 0.00000 0.00000 0.00000 0.81202 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 0.78638 42 1PZ 0.00000 0.70228 43 1D 0 0.00000 0.00000 0.19446 44 1D+1 0.00000 0.00000 0.00000 0.11252 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.08568 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 0.00845 47 1D-2 0.00000 0.03331 48 16 O 1S 0.00000 0.00000 1.87330 49 1PX 0.00000 0.00000 0.00000 1.71019 50 1PY 0.00000 0.00000 0.00000 0.00000 1.72546 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 1.40332 52 17 O 1S 0.00000 1.87330 53 1PX 0.00000 0.00000 1.70989 54 1PY 0.00000 0.00000 0.00000 1.72546 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.40363 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 0.83255 57 19 H 1S 0.00000 0.83264 Gross orbital populations: 1 1 1 C 1S 1.08295 2 1PX 0.94879 3 1PY 0.94561 4 1PZ 0.99609 5 2 C 1S 1.08296 6 1PX 0.94868 7 1PY 0.94561 8 1PZ 0.99612 9 3 C 1S 1.10847 10 1PX 0.96889 11 1PY 1.07097 12 1PZ 1.01850 13 4 C 1S 1.10433 14 1PX 1.03930 15 1PY 0.99828 16 1PZ 1.00156 17 5 C 1S 1.10433 18 1PX 1.03943 19 1PY 0.99816 20 1PZ 1.00157 21 6 C 1S 1.10847 22 1PX 0.96885 23 1PY 1.07098 24 1PZ 1.01845 25 7 C 1S 1.14872 26 1PX 1.07167 27 1PY 1.10329 28 1PZ 1.15821 29 8 C 1S 1.14874 30 1PX 1.07175 31 1PY 1.10359 32 1PZ 1.15838 33 9 H 1S 0.84835 34 10 H 1S 0.85223 35 11 H 1S 0.85223 36 12 H 1S 0.84834 37 13 H 1S 0.83263 38 14 H 1S 0.83254 39 15 S 1S 1.57716 40 1PX 0.81202 41 1PY 0.78638 42 1PZ 0.70228 43 1D 0 0.19446 44 1D+1 0.11252 45 1D-1 0.08568 46 1D+2 0.00845 47 1D-2 0.03331 48 16 O 1S 1.87330 49 1PX 1.71019 50 1PY 1.72546 51 1PZ 1.40332 52 17 O 1S 1.87330 53 1PX 1.70989 54 1PY 1.72546 55 1PZ 1.40363 56 18 H 1S 0.83255 57 19 H 1S 0.83264 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.973439 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.973363 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.166830 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.143467 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.143491 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166756 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.481875 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.482465 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.848351 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.852232 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.852228 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848339 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.832626 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.832542 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.312256 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.712267 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.712280 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.832555 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 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 0.832639 Mulliken charges: 1 1 C 0.026561 2 C 0.026637 3 C -0.166830 4 C -0.143467 5 C -0.143491 6 C -0.166756 7 C -0.481875 8 C -0.482465 9 H 0.151649 10 H 0.147768 11 H 0.147772 12 H 0.151661 13 H 0.167374 14 H 0.167458 15 S 1.687744 16 O -0.712267 17 O -0.712280 18 H 0.167445 19 H 0.167361 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026561 2 C 0.026637 3 C -0.015181 4 C 0.004301 5 C 0.004281 6 C -0.015095 7 C -0.147140 8 C -0.147562 15 S 1.687744 16 O -0.712267 17 O -0.712280 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.0426 Y= -0.0003 Z= -0.0015 Tot= 3.0426 N-N= 3.293632174047D+02 E-N=-5.870843279297D+02 KE=-3.412855534614D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.195992 -0.901991 2 O -1.108187 -0.858038 3 O -1.103280 -1.109314 4 O -0.997275 -1.004656 5 O -0.988802 -1.003769 6 O -0.887616 -0.902311 7 O -0.852399 -0.855363 8 O -0.779904 -0.775924 9 O -0.743665 -0.605142 10 O -0.731182 -0.731688 11 O -0.630084 -0.624113 12 O -0.583247 -0.578006 13 O -0.581998 -0.491495 14 O -0.578404 -0.553815 15 O -0.558002 -0.411638 16 O -0.554071 -0.395108 17 O -0.545679 -0.565467 18 O -0.540245 -0.393127 19 O -0.524312 -0.500284 20 O -0.522694 -0.511373 21 O -0.469780 -0.467156 22 O -0.459666 -0.443618 23 O -0.458375 -0.264773 24 O -0.453375 -0.264243 25 O -0.450293 -0.441627 26 O -0.390189 -0.299437 27 O -0.358408 -0.393618 28 O -0.347883 -0.392017 29 O -0.317913 -0.325167 30 V -0.077434 -0.268499 31 V 0.004822 -0.286460 32 V 0.005130 -0.283717 33 V 0.005460 -0.140508 34 V 0.053241 -0.082727 35 V 0.089120 -0.242183 36 V 0.096356 -0.045678 37 V 0.136359 -0.200064 38 V 0.150374 -0.197865 39 V 0.162661 -0.237903 40 V 0.175842 -0.172317 41 V 0.177784 -0.210081 42 V 0.178165 -0.183031 43 V 0.184395 -0.198648 44 V 0.202187 -0.245362 45 V 0.204871 -0.247333 46 V 0.206423 -0.244107 47 V 0.210895 -0.247608 48 V 0.218187 -0.268572 49 V 0.219093 -0.251508 50 V 0.221055 -0.230726 51 V 0.222613 -0.221430 52 V 0.228274 -0.205502 53 V 0.261706 -0.117966 54 V 0.265669 -0.100960 55 V 0.268056 -0.101852 56 V 0.284516 -0.055220 57 V 0.309588 -0.020521 Total kinetic energy from orbitals=-3.412855534614D+01 1|1| IMPERIAL COLLEGE-CHWS-286|FOpt|RPM6|ZDO|C8H8O2S1|RW1515|16-Nov-20 17|0||# opt=modredundant freq pm6 geom=connectivity gfprint integral=g rid=ultrafine pop=full||Title Card Required||0,1|C,1.005447459,-0.7102 961947,-0.0003533319|C,1.0052940629,0.7068068211,-0.0003178649|C,2.245 0020789,1.3845658354,-0.0002021816|C,3.4553322883,0.6978886245,-0.0001 596228|C,3.4554692187,-0.7009557268,-0.000194528|C,2.2452659507,-1.387 8528225,-0.0002714055|C,-0.1753233286,-1.5651166492,-0.0004220213|C,-0 .1756185161,1.5616546614,-0.0003436313|H,2.2485701721,2.4748341419,-0. 000168751|H,4.3958696638,1.2458662689,-0.0001022337|H,4.396110556,-1.2 487539838,-0.0001645087|H,2.2489847906,-2.4781202969,-0.0002924476|H,- 0.4130170182,-2.0920000528,-0.9112500804|H,-0.4120814797,2.0894658548, -0.9110772515|S,-1.9987310777,0.0008026364,0.0006808246|O,-2.642570888 5,0.0014382079,1.2684326609|O,-2.6439830581,0.0015037327,-1.2663539035 |H,-0.4115688917,2.0901752172,0.9101136967|H,-0.4125053823,-2.09279935 55,0.9100788818||Version=EM64W-G09RevD.01|State=1-A|HF=0.0438553|RMSD= 6.256e-009|RMSF=1.893e-002|Dipole=1.1970392,-0.0006856,-0.0005773|PG=C 01 [X(C8H8O2S1)]||@ ...THOSE SCIENCES ARE VAIN AND FULL OF ERRORS WHICH ARE NOT BORN FROM EXPERIMENT, THE MOTHER OF CERTAINTY... -- LEONARDO DA VINCI, 1452-1519 Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 11:28:54 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Chelotropic\PM6_SO2_OPTIMISED_ABOVE_TS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.005447459,-0.7102961947,-0.0003533319 C,0,1.0052940629,0.7068068211,-0.0003178649 C,0,2.2450020789,1.3845658354,-0.0002021816 C,0,3.4553322883,0.6978886245,-0.0001596228 C,0,3.4554692187,-0.7009557268,-0.000194528 C,0,2.2452659507,-1.3878528225,-0.0002714055 C,0,-0.1753233286,-1.5651166492,-0.0004220213 C,0,-0.1756185161,1.5616546614,-0.0003436313 H,0,2.2485701721,2.4748341419,-0.000168751 H,0,4.3958696638,1.2458662689,-0.0001022337 H,0,4.396110556,-1.2487539838,-0.0001645087 H,0,2.2489847906,-2.4781202969,-0.0002924476 H,0,-0.4130170182,-2.0920000528,-0.9112500804 H,0,-0.4120814797,2.0894658548,-0.9110772515 S,0,-1.9987310777,0.0008026364,0.0006808246 O,0,-2.6425708885,0.0014382079,1.2684326609 O,0,-2.6439830581,0.0015037327,-1.2663539035 H,0,-0.4115688917,2.0901752172,0.9101136967 H,0,-0.4125053823,-2.0927993555,0.9100788818 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4171 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4129 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.4577 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4129 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.4578 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3916 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0903 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3988 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0885 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3916 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0885 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0903 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.0788 calculate D2E/DX2 analytically ! ! R14 R(7,15) 2.4035 frozen, calculate D2E/DX2 analyt! ! R15 R(7,19) 1.0788 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.0789 calculate D2E/DX2 analytically ! ! R17 R(8,15) 2.4 frozen, calculate D2E/DX2 analyt! ! R18 R(8,18) 1.0789 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4219 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4219 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.6627 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 125.8965 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 115.4408 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.6596 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 125.9065 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 115.4339 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.7659 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 118.8533 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 119.3808 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.5739 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 120.2057 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 120.2204 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.5731 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 120.2207 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 120.2062 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.7648 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 118.8519 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 119.3833 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 117.7058 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 103.4417 calculate D2E/DX2 analytically ! ! A21 A(1,7,19) 117.7039 calculate D2E/DX2 analytically ! ! A22 A(13,7,15) 98.7102 calculate D2E/DX2 analytically ! ! A23 A(13,7,19) 115.1685 calculate D2E/DX2 analytically ! ! A24 A(15,7,19) 98.7142 calculate D2E/DX2 analytically ! ! A25 A(2,8,14) 117.6735 calculate D2E/DX2 analytically ! ! A26 A(2,8,15) 103.5313 calculate D2E/DX2 analytically ! ! A27 A(2,8,18) 117.6715 calculate D2E/DX2 analytically ! ! A28 A(14,8,15) 98.7451 calculate D2E/DX2 analytically ! ! A29 A(14,8,18) 115.1375 calculate D2E/DX2 analytically ! ! A30 A(15,8,18) 98.7491 calculate D2E/DX2 analytically ! ! A31 A(7,15,8) 81.2239 calculate D2E/DX2 analytically ! ! A32 A(7,15,16) 110.1342 calculate D2E/DX2 analytically ! ! A33 A(7,15,17) 110.1321 calculate D2E/DX2 analytically ! ! A34 A(8,15,16) 110.1243 calculate D2E/DX2 analytically ! ! A35 A(8,15,17) 110.1221 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 126.0878 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.9977 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.9977 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0018 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.9996 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.9997 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 0.0017 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 107.5125 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) -0.0279 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,19) -107.5721 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -72.4897 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) 179.9699 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,19) 72.4257 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 0.0018 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -179.9996 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) 179.9997 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) -0.0017 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -107.597 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) 0.0279 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,18) 107.6568 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 72.4052 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) -179.9699 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,18) -72.341 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -0.0018 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 179.998 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) 179.9996 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) -0.0005 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) 179.9998 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) -179.9998 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) 0.0 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.0018 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -179.9996 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -179.998 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.0005 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) 0.0297 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,16) -108.2824 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,17) 108.3396 calculate D2E/DX2 analytically ! ! D40 D(13,7,15,8) -121.3173 calculate D2E/DX2 analytically ! ! D41 D(13,7,15,16) 130.3705 calculate D2E/DX2 analytically ! ! D42 D(13,7,15,17) -13.0074 calculate D2E/DX2 analytically ! ! D43 D(19,7,15,8) 121.3762 calculate D2E/DX2 analytically ! ! D44 D(19,7,15,16) 13.064 calculate D2E/DX2 analytically ! ! D45 D(19,7,15,17) -130.3139 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,7) -0.0298 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,16) 108.2934 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,17) -108.3507 calculate D2E/DX2 analytically ! ! D49 D(14,8,15,7) 121.3247 calculate D2E/DX2 analytically ! ! D50 D(14,8,15,16) -130.3522 calculate D2E/DX2 analytically ! ! D51 D(14,8,15,17) 13.0037 calculate D2E/DX2 analytically ! ! D52 D(18,8,15,7) -121.3835 calculate D2E/DX2 analytically ! ! D53 D(18,8,15,16) -13.0604 calculate D2E/DX2 analytically ! ! D54 D(18,8,15,17) 130.2955 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 1.005447 -0.710296 -0.000353 2 6 0 1.005294 0.706807 -0.000318 3 6 0 2.245002 1.384566 -0.000202 4 6 0 3.455332 0.697889 -0.000160 5 6 0 3.455469 -0.700956 -0.000195 6 6 0 2.245266 -1.387853 -0.000271 7 6 0 -0.175323 -1.565117 -0.000422 8 6 0 -0.175619 1.561655 -0.000344 9 1 0 2.248570 2.474834 -0.000169 10 1 0 4.395870 1.245866 -0.000102 11 1 0 4.396111 -1.248754 -0.000165 12 1 0 2.248985 -2.478120 -0.000292 13 1 0 -0.413017 -2.092000 -0.911250 14 1 0 -0.412081 2.089466 -0.911077 15 16 0 -1.998731 0.000803 0.000681 16 8 0 -2.642571 0.001438 1.268433 17 8 0 -2.643983 0.001504 -1.266354 18 1 0 -0.411569 2.090175 0.910114 19 1 0 -0.412505 -2.092799 0.910079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417103 0.000000 3 C 2.434120 1.412881 0.000000 4 C 2.825760 2.450054 1.391555 0.000000 5 C 2.450040 2.825801 2.411355 1.398844 0.000000 6 C 1.412881 2.434159 2.772419 2.411344 1.391553 7 C 1.457717 2.560370 3.815574 4.278183 3.732215 8 C 2.560601 1.457848 2.427090 3.732278 4.278341 9 H 3.419124 2.161401 1.090274 2.147978 3.397388 10 H 3.914273 3.433160 2.155335 1.088527 2.162052 11 H 3.433152 3.914314 3.400241 2.162055 1.088526 12 H 2.161385 3.419141 3.862688 3.397397 2.148003 13 H 2.179651 3.267220 4.470077 4.855686 4.210726 14 H 3.267640 2.179491 2.895975 4.209887 4.855318 15 S 3.087191 3.085873 4.463639 5.498430 5.499161 16 O 3.927394 3.926091 5.235537 6.267280 6.268083 17 O 3.927819 3.926515 5.236237 6.268161 6.268965 18 H 3.267954 2.179471 2.895501 4.209511 4.855209 19 H 2.179631 3.267533 4.470238 4.855578 4.210351 6 7 8 9 10 6 C 0.000000 7 C 2.427071 0.000000 8 C 3.815793 3.126771 0.000000 9 H 3.862688 4.711312 2.590480 0.000000 10 H 3.400231 5.366324 4.582382 2.474117 0.000000 11 H 2.155338 4.582368 5.366480 4.298493 2.494620 12 H 1.090274 2.590530 4.711527 4.952954 4.298510 13 H 2.896925 1.078755 3.772970 5.363776 5.924266 14 H 4.470213 3.773767 1.078858 2.838544 4.965675 15 S 4.465409 2.403522 2.400000 4.915323 6.514684 16 O 5.237431 3.186126 3.182754 5.625860 7.259299 17 O 5.238133 3.186089 3.182715 5.626514 7.260259 18 H 4.470375 3.774393 1.078860 2.837766 4.965160 19 H 2.896452 1.078757 3.773595 5.364061 5.924153 11 12 13 14 15 11 H 0.000000 12 H 2.474165 0.000000 13 H 4.966774 2.839927 0.000000 14 H 5.923866 5.364107 4.181466 0.000000 15 S 6.515780 4.918145 2.779556 2.776918 0.000000 16 O 7.260534 5.628960 3.755584 3.753026 1.421874 17 O 7.261494 5.629616 3.079946 3.076880 1.421875 18 H 5.923752 5.364393 4.561574 1.821191 2.776982 19 H 4.966260 2.839151 1.821329 4.561573 2.779620 16 17 18 19 16 O 0.000000 17 O 2.534787 0.000000 18 H 3.077107 3.752763 0.000000 19 H 3.080169 3.755324 4.182975 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 -0.827126 0.709129 -0.000479 2 6 0 -0.826039 -0.707974 -0.000444 3 6 0 -2.065300 -1.386549 -0.000328 4 6 0 -3.276082 -0.700669 -0.000285 5 6 0 -3.277141 0.698175 -0.000320 6 6 0 -2.067390 1.385869 -0.000397 7 6 0 0.353082 1.564727 -0.000548 8 6 0 0.355437 -1.562043 -0.000469 9 1 0 -2.068150 -2.476820 -0.000295 10 1 0 -4.216258 -1.249266 -0.000228 11 1 0 -4.218143 1.245353 -0.000290 12 1 0 -2.071827 2.476134 -0.000418 13 1 0 0.590428 2.091767 -0.911376 14 1 0 0.592247 -2.089699 -0.911203 15 16 0 2.177521 0.000009 0.000555 16 8 0 2.821361 -0.000202 1.268307 17 8 0 2.822773 -0.000267 -1.266480 18 1 0 0.591735 -2.090408 0.909988 19 1 0 0.589916 2.092566 0.909953 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3351650 0.5704429 0.5089892 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.563040777690 1.340059474960 -0.000905484693 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 -1.560986922483 -1.337876355067 -0.000838461749 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 -3.902851389629 -2.620198159595 -0.000619852002 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 -6.190898280213 -1.324073163414 -0.000539427540 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -6.192898291892 1.319358819125 -0.000605388732 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -3.906801080829 2.618912364403 -0.000750666116 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 C7 Shell 7 SP 6 bf 25 - 28 0.667228090608 2.956905473866 -0.001035288807 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 29 - 32 0.671678050447 -2.951834333998 -0.000887153144 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 33 - 33 -3.908236965096 -4.680510664739 -0.000556677351 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 34 - 34 -7.967573841559 -2.360771373817 -0.000430977871 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 H11 Shell 11 S 6 bf 35 - 35 -7.971134310425 2.353376386791 -0.000548660554 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -3.915185809359 4.679214226559 -0.000790430070 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 1.115748117189 3.952866470483 -1.722250874676 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 1.119185203002 -3.948958379036 -1.721924275386 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 4.114917839526 0.000017257916 0.001048787897 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 5.331599282479 -0.000382360283 2.396752563022 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 5.334267977259 -0.000504426429 -2.393299849010 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 1.118217435366 -3.950299517465 1.719627852370 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 1.114780270653 3.954376296582 1.719562061791 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3632174047 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\Chelotropic\PM6_SO2_OPTIMISED_ABOVE_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) = 0.438552874932E-01 A.U. after 2 cycles NFock= 1 Conv=0.22D-08 -V/T= 1.0013 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=3.50D-01 Max=7.58D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.34D-02 Max=1.18D+00 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.95D-02 Max=2.31D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.49D-03 Max=4.62D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=9.94D-04 Max=1.16D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.40D-04 Max=2.55D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=6.51D-05 Max=6.81D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 56 RMS=1.60D-05 Max=2.20D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 48 RMS=3.64D-06 Max=3.69D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=7.50D-07 Max=8.47D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.43D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=5.02D-08 Max=9.41D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 1 RMS=1.86D-08 Max=3.50D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.80D-09 Max=3.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 126.90 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 -- -1.19599 -1.10819 -1.10328 -0.99727 -0.98880 Alpha occ. eigenvalues -- -0.88762 -0.85240 -0.77990 -0.74366 -0.73118 Alpha occ. eigenvalues -- -0.63008 -0.58325 -0.58200 -0.57840 -0.55800 Alpha occ. eigenvalues -- -0.55407 -0.54568 -0.54025 -0.52431 -0.52269 Alpha occ. eigenvalues -- -0.46978 -0.45967 -0.45838 -0.45338 -0.45029 Alpha occ. eigenvalues -- -0.39019 -0.35841 -0.34788 -0.31791 Alpha virt. eigenvalues -- -0.07743 0.00482 0.00513 0.00546 0.05324 Alpha virt. eigenvalues -- 0.08912 0.09636 0.13636 0.15037 0.16266 Alpha virt. eigenvalues -- 0.17584 0.17778 0.17816 0.18440 0.20219 Alpha virt. eigenvalues -- 0.20487 0.20642 0.21089 0.21819 0.21909 Alpha virt. eigenvalues -- 0.22105 0.22261 0.22827 0.26171 0.26567 Alpha virt. eigenvalues -- 0.26806 0.28452 0.30959 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.19599 -1.10819 -1.10328 -0.99727 -0.98880 1 1 C 1S 0.01563 -0.00009 0.38984 -0.33358 -0.29551 2 1PX 0.01187 0.00002 -0.09686 -0.13853 0.02925 3 1PY -0.00211 0.00001 -0.06134 0.03362 -0.21468 4 1PZ 0.00000 -0.00354 0.00001 0.00001 0.00000 5 2 C 1S 0.01569 -0.00009 0.38987 -0.33477 0.29395 6 1PX 0.01191 0.00002 -0.09696 -0.13839 -0.02947 7 1PY 0.00209 -0.00001 0.06117 -0.03295 -0.21497 8 1PZ 0.00000 -0.00355 0.00001 0.00001 0.00001 9 3 C 1S 0.00124 -0.00008 0.36062 0.07145 0.38708 10 1PX 0.00301 0.00000 0.01304 -0.20027 0.05883 11 1PY 0.00059 -0.00003 0.13169 0.03770 -0.00155 12 1PZ 0.00000 -0.00068 -0.00001 0.00001 -0.00001 13 4 C 1S -0.00101 -0.00007 0.34304 0.38387 0.15632 14 1PX 0.00024 -0.00003 0.11809 -0.00060 0.07918 15 1PY 0.00000 -0.00001 0.06482 0.08759 -0.11317 16 1PZ 0.00000 -0.00013 -0.00001 0.00000 0.00000 17 5 C 1S -0.00101 -0.00007 0.34303 0.38444 -0.15472 18 1PX 0.00024 -0.00003 0.11818 -0.00017 -0.07905 19 1PY 0.00000 0.00001 -0.06466 -0.08717 -0.11365 20 1PZ 0.00000 -0.00013 -0.00001 0.00000 0.00001 21 6 C 1S 0.00123 -0.00008 0.36057 0.07295 -0.38683 22 1PX 0.00300 0.00000 0.01323 -0.19994 -0.05969 23 1PY -0.00059 0.00003 -0.13167 -0.03799 -0.00173 24 1PZ 0.00000 -0.00068 0.00000 0.00001 0.00001 25 7 C 1S 0.03749 -0.00003 0.13220 -0.30696 -0.29998 26 1PX 0.02236 0.00002 -0.07348 0.07192 0.09642 27 1PY -0.01762 0.00001 -0.04640 0.06609 0.00739 28 1PZ 0.00001 -0.01286 0.00000 0.00000 0.00000 29 8 C 1S 0.03778 -0.00003 0.13226 -0.30830 0.29883 30 1PX 0.02253 0.00002 -0.07355 0.07239 -0.09611 31 1PY 0.01771 -0.00001 0.04627 -0.06599 0.00689 32 1PZ 0.00001 -0.01295 0.00000 0.00000 0.00000 33 9 H 1S 0.00069 -0.00002 0.10742 0.01205 0.17884 34 10 H 1S -0.00044 -0.00002 0.09785 0.15346 0.06632 35 11 H 1S -0.00044 -0.00002 0.09784 0.15370 -0.06566 36 12 H 1S 0.00068 -0.00002 0.10740 0.01274 -0.17877 37 13 H 1S 0.01811 0.00741 0.04716 -0.12131 -0.12922 38 14 H 1S 0.01824 0.00746 0.04720 -0.12189 0.12884 39 15 S 1S 0.62463 0.00000 0.00548 -0.04332 -0.00002 40 1PX 0.21681 0.00027 -0.03261 0.09202 -0.00002 41 1PY -0.00018 -0.00001 -0.00003 0.00021 -0.04151 42 1PZ 0.00012 -0.47157 -0.00012 0.00005 0.00000 43 1D 0 0.09075 -0.00009 -0.00406 0.01232 -0.00001 44 1D+1 -0.00008 -0.09775 -0.00002 -0.00001 0.00000 45 1D-1 0.00000 0.00004 0.00000 0.00000 0.00000 46 1D+2 0.02111 0.00005 0.00011 0.00079 0.00000 47 1D-2 -0.00001 0.00000 0.00001 -0.00003 0.00444 48 16 O 1S 0.44755 -0.58784 -0.01741 0.05489 -0.00003 49 1PX -0.09797 0.11268 -0.00268 0.01435 0.00000 50 1PY 0.00001 -0.00003 -0.00001 0.00005 -0.01028 51 1PZ -0.25274 0.15963 0.00692 -0.01289 0.00001 52 17 O 1S 0.44755 0.58785 -0.01715 0.05489 -0.00003 53 1PX -0.09825 -0.11285 -0.00272 0.01433 0.00000 54 1PY 0.00002 0.00004 -0.00001 0.00006 -0.01028 55 1PZ 0.25263 0.15950 -0.00685 0.01290 -0.00001 56 18 H 1S 0.01824 -0.00747 0.04721 -0.12188 0.12886 57 19 H 1S 0.01811 -0.00742 0.04716 -0.12130 -0.12924 6 7 8 9 10 O O O O O Eigenvalues -- -0.88762 -0.85240 -0.77990 -0.74366 -0.73118 1 1 C 1S -0.10137 -0.15051 -0.21330 -0.01932 0.21771 2 1PX -0.15510 0.22594 -0.10188 -0.06920 -0.13222 3 1PY -0.07819 0.11217 0.31364 -0.04554 0.13135 4 1PZ 0.00001 -0.00002 0.00001 0.00003 0.00001 5 2 C 1S 0.10081 -0.15101 -0.21354 -0.02180 -0.21738 6 1PX 0.15550 0.22582 -0.10143 -0.06803 0.13260 7 1PY -0.07830 -0.11147 -0.31364 0.04699 0.13124 8 1PZ -0.00001 -0.00001 0.00002 0.00002 -0.00002 9 3 C 1S -0.28143 -0.15369 0.31999 0.05609 -0.11650 10 1PX 0.17895 -0.12438 -0.02155 -0.01563 -0.29632 11 1PY -0.00672 -0.04275 -0.19236 0.01477 -0.00212 12 1PZ -0.00001 0.00001 0.00001 0.00001 0.00002 13 4 C 1S -0.27340 0.25459 -0.11262 -0.04348 0.25471 14 1PX -0.06774 -0.15343 0.14220 0.07292 -0.06911 15 1PY 0.19042 0.10225 -0.20673 -0.03982 -0.16840 16 1PZ 0.00000 0.00001 0.00000 0.00000 0.00001 17 5 C 1S 0.27396 0.25397 -0.11279 -0.04632 -0.25430 18 1PX 0.06722 -0.15336 0.14191 0.07347 0.06860 19 1PY 0.19035 -0.10291 0.20684 0.03805 -0.16879 20 1PZ -0.00001 0.00001 -0.00001 0.00000 0.00000 21 6 C 1S 0.28125 -0.15407 0.32002 0.05710 0.11583 22 1PX -0.17925 -0.12388 -0.02162 -0.01231 0.29657 23 1PY -0.00687 0.04256 0.19230 -0.01480 -0.00165 24 1PZ 0.00001 0.00001 0.00000 0.00001 -0.00002 25 7 C 1S -0.36374 0.35985 0.11962 -0.10183 -0.23686 26 1PX 0.01386 0.07039 0.02583 0.07392 -0.18247 27 1PY -0.01417 0.04203 0.15067 -0.05762 -0.11323 28 1PZ 0.00001 -0.00002 0.00001 0.00005 0.00004 29 8 C 1S 0.36433 0.35904 0.11950 -0.09963 0.23762 30 1PX -0.01366 0.07064 0.02605 0.07625 0.18173 31 1PY -0.01438 -0.04194 -0.15078 0.05685 -0.11358 32 1PZ -0.00001 -0.00002 0.00002 0.00005 -0.00004 33 9 H 1S -0.12202 -0.04161 0.25906 0.01541 -0.04988 34 10 H 1S -0.14341 0.16133 -0.06109 -0.04584 0.20437 35 11 H 1S 0.14373 0.16098 -0.06121 -0.04803 -0.20393 36 12 H 1S 0.12201 -0.04178 0.25905 0.01585 0.04960 37 13 H 1S -0.17366 0.19051 0.10305 -0.05586 -0.17402 38 14 H 1S 0.17399 0.19010 0.10308 -0.05428 0.17434 39 15 S 1S 0.00035 0.14323 -0.01874 0.49411 -0.00260 40 1PX -0.00044 -0.13312 0.01364 -0.08814 0.00016 41 1PY -0.07924 -0.00019 -0.00012 -0.00065 -0.12759 42 1PZ 0.00000 -0.00008 0.00001 -0.00005 0.00000 43 1D 0 -0.00007 -0.01807 0.00011 -0.01267 0.00003 44 1D+1 0.00000 0.00002 0.00000 0.00001 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00001 46 1D+2 -0.00001 -0.00549 -0.00258 -0.00624 0.00001 47 1D-2 0.00807 0.00003 0.00000 0.00005 0.00678 48 16 O 1S -0.00039 -0.12839 0.01076 -0.48935 0.00260 49 1PX -0.00013 -0.04599 0.00633 -0.15091 0.00075 50 1PY -0.02335 -0.00007 -0.00006 -0.00024 -0.05741 51 1PZ 0.00000 -0.01242 0.00523 -0.25365 0.00151 52 17 O 1S -0.00039 -0.12841 0.01076 -0.48935 0.00260 53 1PX -0.00013 -0.04601 0.00634 -0.15119 0.00075 54 1PY -0.02335 -0.00007 -0.00006 -0.00023 -0.05742 55 1PZ 0.00000 0.01237 -0.00523 0.25348 -0.00151 56 18 H 1S 0.17399 0.19008 0.10315 -0.05428 0.17430 57 19 H 1S -0.17366 0.19050 0.10312 -0.05586 -0.17398 11 12 13 14 15 O O O O O Eigenvalues -- -0.63008 -0.58325 -0.58200 -0.57840 -0.55800 1 1 C 1S -0.10180 0.19500 0.03115 -0.00013 0.10087 2 1PX -0.18631 0.14556 -0.18129 0.00077 -0.00901 3 1PY -0.01790 0.09538 0.26802 -0.00107 0.03217 4 1PZ -0.00001 -0.00003 0.00114 0.27368 0.00007 5 2 C 1S -0.10185 -0.19497 0.03032 -0.00013 -0.10116 6 1PX -0.18644 -0.14533 -0.18137 0.00077 0.01001 7 1PY 0.01765 0.09607 -0.26796 0.00109 0.03233 8 1PZ -0.00001 0.00003 0.00115 0.27382 -0.00007 9 3 C 1S -0.04173 0.18214 -0.03360 0.00011 0.02637 10 1PX -0.00882 -0.00291 0.34199 -0.00139 -0.03279 11 1PY 0.30005 -0.21408 0.00883 0.00000 -0.15730 12 1PZ -0.00002 0.00002 0.00056 0.14263 -0.00002 13 4 C 1S -0.02667 -0.18718 0.00772 -0.00002 -0.05306 14 1PX 0.31021 0.16214 -0.22192 0.00094 0.00718 15 1PY 0.21031 0.09547 0.26028 -0.00102 0.01773 16 1PZ -0.00002 -0.00001 0.00034 0.08609 -0.00001 17 5 C 1S -0.02661 0.18714 0.00829 -0.00002 0.05317 18 1PX 0.31048 -0.16207 -0.22193 0.00094 -0.00575 19 1PY -0.20981 0.09609 -0.26034 0.00103 0.01791 20 1PZ -0.00001 0.00000 0.00036 0.08607 0.00001 21 6 C 1S -0.04179 -0.18207 -0.03409 0.00011 -0.02641 22 1PX -0.00841 0.00244 0.34207 -0.00139 0.03173 23 1PY -0.30008 -0.21387 -0.00916 0.00000 -0.15756 24 1PZ 0.00000 -0.00001 0.00056 0.14255 0.00003 25 7 C 1S 0.09151 0.01717 -0.01455 0.00006 -0.05039 26 1PX 0.16671 -0.23011 -0.12832 0.00045 -0.00726 27 1PY 0.19313 -0.19467 0.13014 -0.00045 -0.16127 28 1PZ -0.00005 -0.00007 0.00187 0.43545 0.00026 29 8 C 1S 0.09138 -0.01732 -0.01451 0.00006 0.05069 30 1PX 0.16695 0.23075 -0.12775 0.00045 0.00699 31 1PY -0.19300 -0.19410 -0.13172 0.00048 -0.16097 32 1PZ -0.00004 0.00008 0.00188 0.43608 -0.00025 33 9 H 1S -0.21333 0.24333 -0.02107 0.00005 0.12798 34 10 H 1S -0.25881 -0.22616 0.04555 -0.00021 -0.03917 35 11 H 1S -0.25874 0.22630 0.04618 -0.00021 0.03841 36 12 H 1S -0.21338 -0.24315 -0.02191 0.00005 -0.12821 37 13 H 1S 0.13024 -0.09246 0.01189 -0.24623 -0.07854 38 14 H 1S 0.13015 0.09229 0.01260 -0.24656 0.07859 39 15 S 1S -0.01393 -0.00001 -0.04716 0.00024 0.00016 40 1PX -0.02040 -0.00045 0.28549 -0.00144 -0.00025 41 1PY -0.00043 -0.22009 0.00042 0.00000 0.50446 42 1PZ -0.00003 0.00001 0.00076 0.15955 -0.00001 43 1D 0 -0.00282 0.00001 -0.02440 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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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.481875 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.482465 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.848351 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.852232 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.852228 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848339 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.832626 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.832542 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.312256 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.712267 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.712280 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.832555 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 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 0.832639 Mulliken charges: 1 1 C 0.026561 2 C 0.026637 3 C -0.166830 4 C -0.143467 5 C -0.143491 6 C -0.166756 7 C -0.481875 8 C -0.482465 9 H 0.151649 10 H 0.147768 11 H 0.147772 12 H 0.151661 13 H 0.167374 14 H 0.167458 15 S 1.687744 16 O -0.712267 17 O -0.712280 18 H 0.167445 19 H 0.167361 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026561 2 C 0.026637 3 C -0.015181 4 C 0.004301 5 C 0.004281 6 C -0.015095 7 C -0.147140 8 C -0.147562 15 S 1.687744 16 O -0.712267 17 O -0.712280 APT charges: 1 1 C -0.093950 2 C -0.094078 3 C -0.148575 4 C -0.199913 5 C -0.199890 6 C -0.148792 7 C -0.282836 8 C -0.284698 9 H 0.181165 10 H 0.191549 11 H 0.191554 12 H 0.181329 13 H 0.130010 14 H 0.130385 15 S 2.537116 16 O -1.175421 17 O -1.175502 18 H 0.130491 19 H 0.130117 Sum of APT charges = 0.00006 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.093950 2 C -0.094078 3 C 0.032590 4 C -0.008365 5 C -0.008336 6 C 0.032538 7 C -0.022709 8 C -0.023822 15 S 2.537116 16 O -1.175421 17 O -1.175502 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.0426 Y= -0.0003 Z= -0.0015 Tot= 3.0426 N-N= 3.293632174047D+02 E-N=-5.870843279169D+02 KE=-3.412855534804D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.195992 -0.901991 2 O -1.108187 -0.858038 3 O -1.103280 -1.109314 4 O -0.997275 -1.004656 5 O -0.988802 -1.003769 6 O -0.887616 -0.902311 7 O -0.852399 -0.855363 8 O -0.779904 -0.775924 9 O -0.743665 -0.605142 10 O -0.731182 -0.731688 11 O -0.630084 -0.624113 12 O -0.583247 -0.578006 13 O -0.581998 -0.491495 14 O -0.578404 -0.553815 15 O -0.558002 -0.411638 16 O -0.554071 -0.395108 17 O -0.545679 -0.565467 18 O -0.540245 -0.393127 19 O -0.524312 -0.500284 20 O -0.522694 -0.511373 21 O -0.469780 -0.467156 22 O -0.459666 -0.443618 23 O -0.458375 -0.264773 24 O -0.453375 -0.264243 25 O -0.450293 -0.441627 26 O -0.390189 -0.299437 27 O -0.358408 -0.393618 28 O -0.347883 -0.392017 29 O -0.317913 -0.325167 30 V -0.077434 -0.268499 31 V 0.004822 -0.286460 32 V 0.005130 -0.283717 33 V 0.005460 -0.140508 34 V 0.053241 -0.082727 35 V 0.089120 -0.242183 36 V 0.096356 -0.045678 37 V 0.136359 -0.200064 38 V 0.150374 -0.197865 39 V 0.162661 -0.237903 40 V 0.175842 -0.172317 41 V 0.177784 -0.210081 42 V 0.178165 -0.183031 43 V 0.184395 -0.198648 44 V 0.202187 -0.245362 45 V 0.204871 -0.247333 46 V 0.206423 -0.244107 47 V 0.210895 -0.247608 48 V 0.218187 -0.268572 49 V 0.219093 -0.251508 50 V 0.221055 -0.230726 51 V 0.222613 -0.221430 52 V 0.228274 -0.205502 53 V 0.261706 -0.117966 54 V 0.265669 -0.100960 55 V 0.268056 -0.101852 56 V 0.284516 -0.055220 57 V 0.309588 -0.020521 Total kinetic energy from orbitals=-3.412855534804D+01 Exact polarizability: 187.283 -0.228 142.374 0.024 -0.002 51.038 Approx polarizability: 129.105 -0.188 129.465 0.009 -0.002 44.617 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 --- -299.3698 -62.4751 -60.0526 0.0060 0.0265 0.0273 Low frequencies --- 73.0849 77.0398 84.9534 ****** 2 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 47.1348526 67.5384067 64.2681586 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 -- -299.3698 -45.4450 46.2316 Red. masses -- 13.6976 7.0074 4.0694 Frc consts -- 0.7233 0.0085 0.0051 IR Inten -- 0.5187 0.3388 3.5144 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.01 0.00 -0.09 0.17 0.00 0.00 0.00 -0.10 2 6 0.11 0.01 0.00 0.09 0.17 0.00 0.00 0.00 -0.10 3 6 0.13 -0.01 0.00 0.16 0.04 0.00 0.00 0.00 0.06 4 6 0.12 0.00 0.00 0.08 -0.10 0.00 0.00 0.00 0.14 5 6 0.12 0.00 0.00 -0.08 -0.10 0.00 0.00 0.00 0.14 6 6 0.13 0.01 0.00 -0.16 0.04 0.00 0.00 0.00 0.06 7 6 0.39 -0.30 0.00 -0.20 0.29 0.00 0.00 0.00 -0.22 8 6 0.39 0.30 0.00 0.20 0.29 0.00 0.00 0.00 -0.22 9 1 0.14 -0.01 0.00 0.27 0.04 0.00 0.00 0.00 0.08 10 1 0.12 0.00 0.00 0.15 -0.21 0.00 0.00 0.00 0.21 11 1 0.12 0.00 0.00 -0.15 -0.21 0.00 0.00 0.00 0.21 12 1 0.14 0.01 0.00 -0.27 0.04 0.00 0.00 0.00 0.08 13 1 0.15 -0.08 0.04 -0.11 0.21 -0.01 0.07 -0.22 -0.33 14 1 0.14 0.08 0.04 0.11 0.21 0.01 0.07 0.22 -0.33 15 16 -0.41 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 0.01 16 8 -0.18 0.00 -0.08 0.00 -0.20 0.00 -0.18 0.00 0.10 17 8 -0.18 0.00 0.08 0.00 -0.20 0.00 0.18 0.00 0.10 18 1 0.15 0.08 -0.04 0.11 0.21 -0.01 -0.07 -0.22 -0.33 19 1 0.15 -0.08 -0.04 -0.11 0.21 0.01 -0.07 0.22 -0.33 4 5 6 A A A Frequencies -- 102.4945 175.9303 192.0940 Red. masses -- 6.1369 4.4486 2.9499 Frc consts -- 0.0380 0.0811 0.0641 IR Inten -- 0.0000 5.2947 0.0007 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 0.00 0.00 -0.08 0.00 0.00 0.01 2 6 0.00 0.00 0.07 0.00 0.00 -0.08 0.00 0.00 -0.01 3 6 0.00 0.00 0.25 0.00 0.00 0.01 0.00 0.00 0.10 4 6 0.00 0.00 0.15 0.00 0.00 0.00 0.00 0.00 0.09 5 6 0.00 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 -0.09 6 6 0.00 0.00 -0.25 0.00 0.00 0.02 0.00 0.00 -0.10 7 6 0.00 0.00 0.03 0.00 0.00 -0.12 0.00 0.00 0.21 8 6 0.00 0.00 -0.03 0.00 0.00 -0.12 0.00 0.00 -0.21 9 1 0.00 0.00 0.44 0.00 0.00 0.04 0.00 0.00 0.18 10 1 0.00 0.00 0.30 0.00 0.00 -0.01 0.00 0.00 0.19 11 1 0.00 0.00 -0.30 0.00 0.00 0.00 0.00 0.00 -0.19 12 1 0.00 0.00 -0.44 0.00 0.00 0.05 0.00 0.00 -0.18 13 1 0.07 0.03 0.06 0.18 -0.32 -0.26 0.04 0.22 0.35 14 1 -0.07 0.03 -0.06 0.18 0.31 -0.25 -0.03 0.23 -0.36 15 16 0.00 0.00 0.00 0.00 0.00 0.15 0.00 0.00 0.00 16 8 0.00 -0.33 0.00 0.28 0.00 0.01 0.00 0.14 0.00 17 8 0.00 0.33 0.00 -0.28 0.00 0.01 0.00 -0.14 0.00 18 1 0.07 -0.03 -0.06 -0.18 -0.31 -0.25 0.03 -0.23 -0.36 19 1 -0.07 -0.03 0.06 -0.17 0.31 -0.26 -0.04 -0.22 0.35 7 8 9 A A A Frequencies -- 220.9211 292.0118 341.9859 Red. masses -- 2.8630 10.1675 17.4903 Frc consts -- 0.0823 0.5108 1.2052 IR Inten -- 4.6386 24.0791 248.3223 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.16 0.17 0.00 0.00 0.08 -0.10 0.00 2 6 0.00 0.00 0.16 0.17 -0.01 0.00 -0.08 -0.10 0.00 3 6 0.00 0.00 0.17 0.16 0.01 0.00 -0.10 -0.08 0.00 4 6 0.00 0.00 -0.16 0.17 0.00 0.00 -0.06 -0.03 0.00 5 6 0.00 0.00 -0.16 0.17 0.00 0.00 0.06 -0.03 0.00 6 6 0.00 0.00 0.17 0.16 -0.01 0.00 0.10 -0.08 0.00 7 6 0.00 0.00 -0.06 -0.07 0.28 0.00 0.05 0.04 0.00 8 6 0.00 0.00 -0.06 -0.07 -0.28 0.00 -0.05 0.04 0.00 9 1 0.00 0.00 0.31 0.15 0.00 0.00 -0.10 -0.08 0.00 10 1 0.00 0.00 -0.40 0.17 0.00 0.00 -0.11 0.05 0.00 11 1 0.00 0.00 -0.40 0.17 0.00 0.00 0.11 0.05 0.00 12 1 0.00 0.00 0.31 0.15 0.00 0.00 0.10 -0.08 0.00 13 1 -0.05 -0.20 -0.19 -0.02 0.22 -0.01 -0.14 0.13 -0.01 14 1 -0.05 0.20 -0.19 -0.02 -0.22 -0.01 0.14 0.13 0.01 15 16 0.00 0.00 -0.03 0.04 0.00 0.00 0.00 0.56 0.00 16 8 -0.03 0.00 -0.02 -0.38 0.00 0.19 0.00 -0.45 0.00 17 8 0.03 0.00 -0.02 -0.38 0.00 -0.19 0.00 -0.45 0.00 18 1 0.05 -0.20 -0.19 -0.02 -0.22 0.01 0.14 0.13 -0.01 19 1 0.05 0.20 -0.19 -0.02 0.22 0.01 -0.14 0.13 0.01 10 11 12 A A A Frequencies -- 405.6144 419.4016 424.2524 Red. masses -- 2.3754 7.4840 4.5082 Frc consts -- 0.2303 0.7756 0.4781 IR Inten -- 10.1436 130.4238 0.6556 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.20 -0.08 0.01 0.00 0.04 0.22 0.00 2 6 0.00 0.00 0.20 -0.08 0.01 0.00 -0.03 0.22 0.00 3 6 0.00 0.00 -0.14 -0.07 0.00 0.00 0.08 0.02 0.00 4 6 0.00 0.00 0.04 -0.10 -0.01 0.00 0.01 -0.17 0.00 5 6 0.00 0.00 0.04 -0.10 -0.01 0.00 0.00 -0.17 0.00 6 6 0.00 0.00 -0.14 -0.08 0.00 0.00 -0.08 0.02 0.00 7 6 0.00 0.00 -0.04 0.15 -0.29 0.00 0.26 -0.05 0.00 8 6 0.00 0.00 -0.04 0.13 0.28 0.00 -0.27 -0.06 0.00 9 1 0.00 0.00 -0.51 -0.06 0.00 0.00 0.27 0.02 0.00 10 1 0.00 0.00 0.08 -0.09 -0.02 0.00 0.06 -0.24 0.00 11 1 0.00 0.00 0.08 -0.10 0.00 0.00 -0.05 -0.24 0.00 12 1 0.00 0.00 -0.51 -0.08 0.00 0.00 -0.26 0.02 0.00 13 1 -0.14 -0.18 -0.18 0.20 -0.32 0.00 0.31 -0.04 0.01 14 1 -0.14 0.18 -0.18 0.17 0.31 -0.01 -0.32 -0.06 -0.01 15 16 0.00 0.00 0.00 0.24 0.00 0.00 -0.01 0.02 0.00 16 8 0.00 0.00 0.00 -0.16 0.00 0.20 0.00 -0.02 0.00 17 8 0.00 0.00 0.00 -0.16 0.00 -0.20 0.00 -0.02 0.00 18 1 0.14 -0.18 -0.19 0.17 0.31 0.01 -0.32 -0.06 0.01 19 1 0.14 0.18 -0.18 0.20 -0.32 0.01 0.31 -0.04 -0.01 13 14 15 A A A Frequencies -- 452.0152 534.3821 571.2834 Red. masses -- 2.3488 6.1701 6.7799 Frc consts -- 0.2828 1.0381 1.3037 IR Inten -- 0.0000 14.8271 0.1871 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.13 -0.21 0.00 0.00 0.17 0.00 0.00 2 6 0.00 0.00 0.13 0.21 0.00 0.00 0.17 0.00 0.00 3 6 0.00 0.00 0.09 0.20 0.12 0.00 -0.04 0.35 0.00 4 6 0.00 0.00 -0.19 0.20 0.13 0.00 -0.28 0.02 0.00 5 6 0.00 0.00 0.19 -0.20 0.13 0.00 -0.28 -0.02 0.00 6 6 0.00 0.00 -0.09 -0.20 0.12 0.00 -0.04 -0.35 0.00 7 6 0.00 0.00 0.00 -0.06 -0.25 0.00 0.14 0.11 0.00 8 6 0.00 0.00 0.00 0.06 -0.25 0.00 0.14 -0.11 0.00 9 1 0.00 0.00 0.20 0.11 0.12 0.00 -0.06 0.33 0.00 10 1 0.00 0.00 -0.55 0.30 -0.06 0.00 -0.13 -0.20 0.00 11 1 0.00 0.00 0.55 -0.30 -0.06 0.00 -0.13 0.20 0.00 12 1 0.00 0.00 -0.20 -0.11 0.12 0.00 -0.06 -0.33 0.00 13 1 0.08 0.16 0.12 -0.02 -0.28 -0.01 0.13 0.13 0.01 14 1 -0.08 0.15 -0.12 0.02 -0.28 0.01 0.13 -0.14 0.01 15 16 0.00 0.00 0.00 0.00 0.08 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 18 1 0.08 -0.15 -0.12 0.02 -0.28 -0.01 0.13 -0.13 -0.01 19 1 -0.08 -0.16 0.12 -0.02 -0.28 0.01 0.13 0.13 -0.01 16 17 18 A A A Frequencies -- 588.5210 620.5111 705.7525 Red. masses -- 1.3080 1.9334 1.3105 Frc consts -- 0.2669 0.4386 0.3846 IR Inten -- 9.7896 0.0021 0.0008 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.16 0.00 0.00 0.10 2 6 0.00 0.00 0.01 0.00 0.00 -0.16 0.00 0.00 -0.10 3 6 0.00 0.00 0.01 0.00 0.00 0.08 0.00 0.00 0.02 4 6 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 -0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.02 6 6 0.00 0.00 0.01 0.00 0.00 -0.08 0.00 0.00 -0.02 7 6 0.00 0.00 -0.10 0.00 0.00 0.07 0.00 0.00 -0.05 8 6 0.00 0.00 -0.10 0.00 0.00 -0.08 0.00 0.00 0.06 9 1 0.00 0.00 0.05 0.00 0.00 0.32 0.00 0.00 0.16 10 1 0.00 0.00 0.01 0.00 0.00 -0.19 0.00 0.00 -0.04 11 1 0.00 0.00 0.00 0.00 0.00 0.19 0.00 0.00 0.04 12 1 0.00 0.00 0.06 0.00 0.00 -0.32 0.00 0.00 -0.16 13 1 -0.36 0.35 0.01 0.02 -0.36 -0.15 -0.38 0.29 0.01 14 1 -0.35 -0.34 0.01 -0.03 -0.37 0.15 0.38 0.29 -0.02 15 16 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.03 0.00 0.03 0.00 0.01 0.00 0.00 -0.01 0.00 17 8 -0.03 0.00 0.03 0.00 -0.01 0.00 0.00 0.01 0.00 18 1 0.35 0.34 0.01 0.03 0.37 0.15 -0.38 -0.29 -0.02 19 1 0.36 -0.35 0.01 -0.02 0.36 -0.15 0.38 -0.29 0.02 19 20 21 A A A Frequencies -- 792.1156 830.4341 868.2847 Red. masses -- 1.1536 6.3252 3.4890 Frc consts -- 0.4265 2.5700 1.5498 IR Inten -- 65.1501 2.4279 1.9737 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.11 -0.03 0.00 -0.04 0.14 0.00 2 6 0.00 0.00 -0.02 -0.10 -0.03 0.00 -0.04 -0.14 0.00 3 6 0.00 0.00 0.05 0.06 -0.26 0.00 -0.08 -0.18 0.00 4 6 0.00 0.00 0.06 0.31 0.18 0.00 -0.07 0.01 0.00 5 6 0.00 0.00 0.06 -0.31 0.18 0.00 -0.07 -0.01 0.00 6 6 0.00 0.00 0.05 -0.06 -0.26 0.00 -0.08 0.17 0.00 7 6 0.00 0.00 -0.02 0.14 0.11 0.00 0.16 0.16 0.00 8 6 0.00 0.00 -0.02 -0.14 0.11 0.00 0.16 -0.16 0.00 9 1 0.00 0.00 -0.40 -0.12 -0.24 0.00 -0.25 -0.17 0.00 10 1 0.00 0.00 -0.55 0.33 0.08 0.00 -0.13 0.10 0.00 11 1 0.00 0.00 -0.55 -0.33 0.08 0.00 -0.13 -0.10 0.00 12 1 0.00 0.00 -0.40 0.12 -0.24 0.00 -0.26 0.17 0.00 13 1 0.08 0.08 0.06 0.11 0.15 0.02 0.35 0.10 0.02 14 1 0.08 -0.08 0.06 -0.11 0.15 -0.02 0.35 -0.10 0.03 15 16 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 17 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 18 1 -0.08 0.08 0.06 -0.11 0.15 0.02 0.35 -0.10 -0.03 19 1 -0.08 -0.08 0.06 0.11 0.15 -0.02 0.35 0.10 -0.02 22 23 24 A A A Frequencies -- 892.0657 939.2246 943.0923 Red. masses -- 1.2930 1.3827 1.3114 Frc consts -- 0.6062 0.7187 0.6872 IR Inten -- 0.0000 6.7105 1.8727 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.01 0.03 0.00 2 6 0.00 0.00 0.01 0.00 0.00 -0.02 -0.01 -0.03 0.00 3 6 0.00 0.00 -0.10 0.00 0.00 -0.09 0.05 0.03 0.00 4 6 0.00 0.00 -0.05 0.00 0.00 0.08 0.01 0.03 0.00 5 6 0.00 0.00 0.05 0.00 0.00 0.08 0.01 -0.03 0.00 6 6 0.00 0.00 0.10 0.00 0.00 -0.09 0.05 -0.03 0.00 7 6 0.00 0.00 -0.02 0.00 0.00 0.05 -0.07 0.01 0.00 8 6 0.00 0.00 0.02 0.00 0.00 0.05 -0.07 -0.01 0.00 9 1 0.00 0.00 0.59 0.00 0.00 0.42 0.00 0.03 0.00 10 1 0.00 0.00 0.32 0.00 0.00 -0.43 0.06 -0.05 0.00 11 1 0.00 0.00 -0.32 0.00 0.00 -0.43 0.06 0.05 0.00 12 1 0.00 0.00 -0.59 0.00 0.00 0.41 0.00 -0.03 0.00 13 1 0.13 0.04 0.05 -0.20 -0.12 -0.09 0.37 -0.32 -0.06 14 1 -0.13 0.04 -0.05 -0.20 0.12 -0.09 0.36 0.31 -0.06 15 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.04 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.04 18 1 0.13 -0.04 -0.05 0.20 -0.12 -0.09 0.36 0.31 0.06 19 1 -0.13 -0.04 0.05 0.20 0.12 -0.09 0.37 -0.32 0.06 25 26 27 A A A Frequencies -- 979.5097 987.9448 991.8927 Red. masses -- 1.6010 1.1659 13.5908 Frc consts -- 0.9050 0.6705 7.8781 IR Inten -- 0.0001 32.6964 598.7888 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 -0.01 -0.01 0.00 -0.01 0.00 0.00 2 6 0.00 0.00 0.02 0.01 -0.01 0.00 -0.01 0.00 0.00 3 6 0.00 0.00 0.07 -0.01 -0.02 0.00 0.03 0.03 0.00 4 6 0.00 0.00 -0.15 -0.01 0.00 0.00 0.01 0.01 0.00 5 6 0.00 0.00 0.15 0.01 0.00 0.00 0.01 -0.01 0.00 6 6 0.00 0.00 -0.07 0.01 -0.02 0.00 0.03 -0.03 0.00 7 6 0.00 0.00 0.03 -0.06 0.05 0.00 -0.05 0.01 0.00 8 6 0.00 0.00 -0.03 0.06 0.05 0.00 -0.06 -0.03 0.00 9 1 0.00 0.00 -0.27 -0.03 -0.02 0.00 0.02 0.03 0.00 10 1 0.00 0.00 0.61 -0.03 0.05 0.00 0.05 -0.05 0.00 11 1 0.00 0.00 -0.61 0.03 0.05 0.00 0.04 0.04 0.00 12 1 0.00 0.00 0.26 0.03 -0.02 0.00 0.01 -0.02 0.00 13 1 -0.11 -0.05 -0.04 0.38 -0.30 -0.07 0.11 -0.09 -0.04 14 1 0.11 -0.05 0.04 -0.39 -0.30 0.08 0.23 0.18 -0.06 15 16 0.00 0.00 0.00 0.00 0.02 0.00 -0.26 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.01 0.26 0.00 0.53 17 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.26 0.00 -0.53 18 1 -0.11 0.05 0.04 -0.39 -0.30 -0.08 0.23 0.18 0.06 19 1 0.11 0.05 -0.04 0.38 -0.30 0.08 0.11 -0.09 0.04 28 29 30 A A A Frequencies -- 998.6096 1013.1861 1049.6608 Red. masses -- 1.5072 1.6367 3.3803 Frc consts -- 0.8855 0.9899 2.1943 IR Inten -- 44.3510 0.0036 17.6184 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.09 0.00 0.00 -0.12 -0.13 0.16 0.00 2 6 0.00 0.00 0.09 0.00 0.00 0.13 -0.13 -0.16 0.00 3 6 0.00 0.00 -0.08 0.00 0.00 -0.05 0.18 0.04 0.00 4 6 0.00 0.00 0.03 0.00 0.00 0.03 -0.03 0.17 0.00 5 6 0.00 0.00 0.03 0.00 0.00 -0.03 -0.03 -0.17 0.00 6 6 0.00 0.00 -0.08 0.00 0.00 0.05 0.18 -0.04 0.00 7 6 0.00 0.00 -0.09 0.00 0.00 0.09 0.01 -0.03 0.00 8 6 0.00 0.00 -0.09 0.00 0.00 -0.10 0.01 0.03 0.00 9 1 0.00 0.00 0.33 0.00 0.00 0.20 -0.35 0.04 0.00 10 1 0.00 0.00 -0.10 0.00 0.00 -0.07 0.21 -0.25 0.00 11 1 0.00 0.00 -0.10 0.00 0.00 0.06 0.21 0.25 0.00 12 1 0.00 0.00 0.34 0.00 0.00 -0.19 -0.35 -0.04 0.00 13 1 0.36 0.18 0.14 -0.40 -0.17 -0.15 -0.22 0.17 0.05 14 1 0.35 -0.17 0.14 0.40 -0.18 0.15 -0.22 -0.18 0.05 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 18 1 -0.35 0.17 0.14 -0.40 0.18 0.15 -0.22 -0.18 -0.05 19 1 -0.36 -0.18 0.14 0.40 0.17 -0.15 -0.22 0.17 -0.05 31 32 33 A A A Frequencies -- 1160.1525 1160.1975 1228.2174 Red. masses -- 1.3822 1.3743 19.5078 Frc consts -- 1.0961 1.0899 17.3384 IR Inten -- 1.3325 5.3347 316.3575 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.08 0.00 0.02 0.00 0.00 0.00 0.00 0.01 2 6 0.02 0.08 0.00 0.02 0.00 0.00 0.00 0.00 0.01 3 6 0.02 -0.09 0.00 -0.04 0.06 0.00 0.00 0.00 0.00 4 6 -0.02 0.01 0.00 0.08 0.06 0.00 0.00 0.00 0.00 5 6 0.02 0.01 0.00 0.08 -0.06 0.00 0.00 0.00 0.00 6 6 -0.02 -0.09 0.00 -0.04 -0.06 0.00 0.00 0.00 0.00 7 6 -0.02 -0.04 0.00 0.00 -0.01 0.00 0.00 0.00 -0.03 8 6 0.02 -0.04 0.00 0.00 0.01 0.00 0.00 0.00 -0.03 9 1 0.29 -0.07 0.00 -0.43 0.06 0.00 0.00 0.00 0.01 10 1 -0.31 0.53 0.00 -0.19 0.51 0.00 0.00 0.00 0.01 11 1 0.31 0.53 0.00 -0.19 -0.51 0.00 0.00 0.00 0.01 12 1 -0.29 -0.07 0.00 -0.43 -0.06 0.00 0.00 0.00 0.01 13 1 -0.07 -0.02 -0.01 0.00 -0.01 0.00 -0.06 0.11 0.01 14 1 0.07 -0.02 0.01 0.00 0.01 0.00 -0.06 -0.11 0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.53 16 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.25 0.00 -0.51 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.25 0.00 -0.51 18 1 0.07 -0.02 -0.01 0.00 0.01 0.00 0.06 0.11 0.01 19 1 -0.07 -0.02 0.01 0.00 -0.01 0.00 0.06 -0.11 0.01 34 35 36 A A A Frequencies -- 1241.2153 1269.2792 1283.6054 Red. masses -- 1.1992 1.1269 1.1541 Frc consts -- 1.0885 1.0697 1.1203 IR Inten -- 9.2668 24.4043 51.5850 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.00 0.05 0.02 0.00 0.02 0.01 0.00 2 6 -0.04 -0.03 0.00 -0.06 0.02 0.00 0.02 -0.01 0.00 3 6 0.06 0.01 0.00 -0.03 0.00 0.00 0.02 -0.02 0.00 4 6 -0.04 0.03 0.00 0.01 0.02 0.00 -0.03 0.00 0.00 5 6 -0.04 -0.03 0.00 -0.01 0.02 0.00 -0.03 0.00 0.00 6 6 0.06 -0.01 0.00 0.03 0.00 0.00 0.02 0.03 0.00 7 6 0.00 0.00 0.00 0.01 0.02 0.00 0.04 0.05 0.00 8 6 0.00 0.00 0.00 -0.01 0.02 0.00 0.04 -0.05 0.00 9 1 0.48 0.00 0.00 0.22 0.00 0.00 -0.04 -0.02 0.00 10 1 -0.27 0.43 0.00 0.10 -0.15 0.00 -0.06 0.04 0.00 11 1 -0.27 -0.43 0.00 -0.10 -0.15 0.00 -0.06 -0.05 0.00 12 1 0.48 0.00 0.00 -0.22 0.00 0.00 -0.04 0.02 0.00 13 1 0.00 0.04 0.02 -0.25 -0.29 -0.25 -0.27 -0.31 -0.28 14 1 0.00 -0.04 0.02 0.25 -0.29 0.25 -0.27 0.31 -0.28 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 0.00 -0.04 -0.02 0.25 -0.29 -0.25 -0.27 0.31 0.28 19 1 0.00 0.04 -0.02 -0.25 -0.29 0.25 -0.27 -0.31 0.28 37 38 39 A A A Frequencies -- 1285.4636 1336.7740 1365.6562 Red. masses -- 1.1829 3.6669 3.9642 Frc consts -- 1.1517 3.8607 4.3560 IR Inten -- 19.8148 1.4627 0.0470 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.07 0.00 0.10 0.19 0.00 0.20 0.03 0.00 2 6 0.03 0.07 0.00 -0.10 0.19 0.00 0.20 -0.03 0.00 3 6 0.02 -0.03 0.00 -0.10 -0.09 0.00 0.14 -0.13 0.00 4 6 0.00 -0.03 0.00 -0.02 0.06 0.00 -0.16 -0.08 0.00 5 6 0.00 -0.03 0.00 0.02 0.06 0.00 -0.16 0.08 0.00 6 6 -0.02 -0.03 0.00 0.10 -0.09 0.00 0.15 0.13 0.00 7 6 0.01 0.00 0.00 -0.17 -0.14 0.00 -0.12 -0.10 0.00 8 6 -0.01 0.00 0.00 0.17 -0.14 0.00 -0.12 0.10 0.00 9 1 -0.64 -0.02 0.00 -0.07 -0.07 0.00 -0.47 -0.12 0.00 10 1 -0.06 0.08 0.00 0.27 -0.44 0.00 -0.28 0.15 0.00 11 1 0.06 0.08 0.00 -0.26 -0.44 0.00 -0.28 -0.15 0.00 12 1 0.64 -0.02 0.00 0.07 -0.07 0.00 -0.47 0.12 0.00 13 1 -0.13 -0.10 -0.10 0.08 0.10 0.19 0.02 0.06 0.11 14 1 0.13 -0.10 0.09 -0.08 0.10 -0.19 0.02 -0.06 0.11 15 16 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 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 0.13 -0.10 -0.09 -0.08 0.10 0.19 0.02 -0.06 -0.11 19 1 -0.13 -0.10 0.10 0.08 0.10 -0.19 0.02 0.06 -0.11 40 41 42 A A A Frequencies -- 1468.9214 1537.1186 1612.4985 Red. masses -- 5.0391 5.1627 10.7073 Frc consts -- 6.4062 7.1869 16.4033 IR Inten -- 6.1208 38.6482 12.4769 Atom AN X Y Z X Y Z X Y Z 1 6 0.30 -0.02 0.00 0.22 0.20 0.00 0.04 -0.44 0.00 2 6 -0.30 -0.02 0.00 0.22 -0.20 0.00 0.04 0.44 0.00 3 6 0.04 0.16 0.00 -0.20 -0.05 0.00 0.04 -0.18 0.00 4 6 0.18 -0.13 0.00 0.02 0.21 0.00 -0.13 0.44 0.00 5 6 -0.18 -0.13 0.00 0.02 -0.21 0.00 -0.13 -0.44 0.00 6 6 -0.04 0.16 0.00 -0.20 0.05 0.00 0.04 0.18 0.00 7 6 -0.10 -0.06 0.00 -0.08 -0.08 0.00 0.03 0.05 0.00 8 6 0.10 -0.06 0.00 -0.08 0.08 0.00 0.03 -0.05 0.00 9 1 -0.14 0.13 0.00 0.48 -0.04 0.00 -0.02 -0.08 0.00 10 1 -0.19 0.49 0.00 0.19 -0.13 0.00 0.11 -0.07 0.00 11 1 0.19 0.49 0.00 0.18 0.13 0.00 0.11 0.07 0.00 12 1 0.14 0.13 0.00 0.48 0.04 0.00 -0.02 0.08 0.00 13 1 0.02 -0.03 0.03 -0.11 -0.02 -0.01 0.13 0.01 0.03 14 1 -0.02 -0.03 -0.03 -0.11 0.02 -0.01 0.13 -0.01 0.03 15 16 0.00 0.01 0.00 -0.01 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 -0.03 0.03 -0.11 0.02 0.01 0.13 -0.01 -0.03 19 1 0.02 -0.03 -0.03 -0.11 -0.02 0.01 0.13 0.01 -0.03 43 44 45 A A A Frequencies -- 1643.1381 2717.2581 2717.6148 Red. masses -- 10.6070 1.1007 1.1014 Frc consts -- 16.8730 4.7884 4.7925 IR Inten -- 1.9033 18.4917 145.5021 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.24 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.49 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.32 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.32 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.49 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.02 -0.01 0.00 0.00 0.00 0.04 0.00 0.00 0.08 8 6 0.02 -0.01 0.00 0.00 0.00 -0.08 0.00 0.00 0.04 9 1 -0.15 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.02 -0.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.02 -0.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.15 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 -0.03 -0.02 0.08 0.16 -0.25 0.17 0.33 -0.52 14 1 -0.01 -0.03 0.02 -0.16 0.33 0.52 0.08 -0.16 -0.25 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 -0.01 -0.03 -0.02 0.16 -0.33 0.52 -0.08 0.16 -0.25 19 1 0.01 -0.03 0.02 -0.08 -0.16 -0.25 -0.17 -0.33 -0.52 46 47 48 A A A Frequencies -- 2746.8039 2749.8931 2751.2136 Red. masses -- 1.0676 1.0478 1.0691 Frc consts -- 4.7459 4.6683 4.7680 IR Inten -- 0.0414 392.3247 26.6328 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 0.00 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 -0.04 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 4 6 0.03 0.02 0.00 0.02 0.01 0.00 0.02 0.01 0.00 5 6 -0.03 0.02 0.00 -0.02 0.01 0.00 0.02 -0.01 0.00 6 6 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.05 0.00 7 6 0.01 0.01 0.00 -0.02 -0.03 0.00 0.00 -0.01 0.00 8 6 -0.01 0.01 0.00 0.02 -0.03 0.00 0.00 0.00 0.00 9 1 0.00 0.54 0.00 0.00 0.02 0.00 0.00 0.61 0.00 10 1 -0.35 -0.21 0.00 -0.23 -0.13 0.00 -0.29 -0.17 0.00 11 1 0.35 -0.21 0.00 0.23 -0.13 0.00 -0.29 0.17 0.00 12 1 0.00 0.54 0.00 0.00 0.03 0.00 0.00 -0.61 0.00 13 1 -0.03 -0.06 0.12 0.11 0.22 -0.39 0.02 0.03 -0.06 14 1 0.03 -0.06 -0.12 -0.11 0.22 0.39 0.02 -0.03 -0.06 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 -0.07 0.12 -0.11 0.22 -0.39 0.01 -0.03 0.06 19 1 -0.03 -0.06 -0.12 0.11 0.22 0.39 0.02 0.03 0.06 49 50 51 A A A Frequencies -- 2756.7673 2761.7150 2767.2811 Red. masses -- 1.0696 1.0493 1.0747 Frc consts -- 4.7891 4.7154 4.8490 IR Inten -- 359.9940 9.2477 174.6327 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 0.00 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 -0.03 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 4 6 -0.03 -0.02 0.00 0.02 0.01 0.00 -0.04 -0.02 0.00 5 6 0.03 -0.02 0.00 0.02 -0.01 0.00 -0.04 0.02 0.00 6 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.03 0.00 7 6 0.00 -0.01 0.00 0.02 0.03 0.00 0.01 0.01 0.00 8 6 0.00 -0.01 0.00 0.02 -0.03 0.00 0.01 -0.01 0.00 9 1 0.00 0.45 0.00 0.00 -0.05 0.00 0.00 0.34 0.00 10 1 0.44 0.25 0.00 -0.24 -0.14 0.00 0.48 0.28 0.00 11 1 -0.44 0.25 0.00 -0.23 0.14 0.00 0.48 -0.28 0.00 12 1 0.00 0.45 0.00 0.00 0.05 0.00 0.00 -0.34 0.00 13 1 0.03 0.06 -0.11 -0.11 -0.22 0.39 -0.04 -0.09 0.16 14 1 -0.03 0.07 0.12 -0.11 0.22 0.39 -0.04 0.09 0.16 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 0.07 -0.12 -0.11 0.22 -0.39 -0.04 0.09 -0.16 19 1 0.03 0.06 0.11 -0.11 -0.22 -0.39 -0.04 -0.09 -0.16 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 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 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 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 -- 772.853833163.754573545.73550 X 1.00000 0.00000 -0.00018 Y 0.00000 1.00000 0.00002 Z 0.00018 -0.00002 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11207 0.02738 0.02443 Rotational constants (GHZ): 2.33516 0.57044 0.50899 2 imaginary frequencies ignored. Zero-point vibrational energy 340578.1 (Joules/Mol) 81.40011 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 66.52 147.47 253.12 276.38 317.86 (Kelvin) 420.14 492.04 583.59 603.42 610.40 650.35 768.86 821.95 846.75 892.78 1015.42 1139.68 1194.81 1249.27 1283.48 1351.33 1356.90 1409.29 1421.43 1427.11 1436.77 1457.75 1510.23 1669.20 1669.26 1767.13 1785.83 1826.21 1846.82 1849.49 1923.32 1964.87 2113.45 2211.57 2320.02 2364.11 3909.52 3910.04 3952.03 3956.48 3958.38 3966.37 3973.49 3981.50 Zero-point correction= 0.129719 (Hartree/Particle) Thermal correction to Energy= 0.139289 Thermal correction to Enthalpy= 0.140234 Thermal correction to Gibbs Free Energy= 0.094156 Sum of electronic and zero-point Energies= 0.173575 Sum of electronic and thermal Energies= 0.183145 Sum of electronic and thermal Enthalpies= 0.184089 Sum of electronic and thermal Free Energies= 0.138011 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 87.405 36.755 96.979 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.540 Vibrational 85.628 30.793 25.175 Vibration 1 0.595 1.979 4.972 Vibration 2 0.605 1.947 3.406 Vibration 3 0.628 1.872 2.371 Vibration 4 0.634 1.851 2.208 Vibration 5 0.648 1.809 1.952 Vibration 6 0.687 1.689 1.462 Vibration 7 0.721 1.592 1.203 Vibration 8 0.771 1.458 0.942 Vibration 9 0.782 1.428 0.894 Vibration 10 0.786 1.417 0.878 Vibration 11 0.811 1.356 0.790 Vibration 12 0.889 1.174 0.577 Vibration 13 0.927 1.093 0.502 Vibration 14 0.946 1.056 0.470 Vibration 15 0.981 0.989 0.416 Q Log10(Q) Ln(Q) Total Bot 0.491550D-43 -43.308432 -99.721350 Total V=0 0.228136D+17 16.358195 37.666135 Vib (Bot) 0.544759D-57 -57.263796 -131.854763 Vib (Bot) 1 0.447304D+01 0.650603 1.498069 Vib (Bot) 2 0.200135D+01 0.301323 0.693823 Vib (Bot) 3 0.114324D+01 0.058136 0.133863 Vib (Bot) 4 0.104109D+01 0.017488 0.040269 Vib (Bot) 5 0.895013D+00 -0.048171 -0.110917 Vib (Bot) 6 0.654162D+00 -0.184315 -0.424400 Vib (Bot) 7 0.542278D+00 -0.265778 -0.611976 Vib (Bot) 8 0.437610D+00 -0.358913 -0.826427 Vib (Bot) 9 0.418858D+00 -0.377933 -0.870224 Vib (Bot) 10 0.412531D+00 -0.384544 -0.885444 Vib (Bot) 11 0.378763D+00 -0.421633 -0.970845 Vib (Bot) 12 0.298055D+00 -0.525703 -1.210477 Vib (Bot) 13 0.269061D+00 -0.570149 -1.312816 Vib (Bot) 14 0.256711D+00 -0.590556 -1.359805 Vib (Bot) 15 0.235551D+00 -0.627915 -1.445828 Vib (V=0) 0.252831D+03 2.402831 5.532722 Vib (V=0) 1 0.500090D+01 0.699048 1.609618 Vib (V=0) 2 0.256286D+01 0.408726 0.941125 Vib (V=0) 3 0.174779D+01 0.242490 0.558354 Vib (V=0) 4 0.165493D+01 0.218780 0.503760 Vib (V=0) 5 0.152521D+01 0.183329 0.422130 Vib (V=0) 6 0.132336D+01 0.121679 0.280177 Vib (V=0) 7 0.123761D+01 0.092583 0.213181 Vib (V=0) 8 0.116446D+01 0.066123 0.152254 Vib (V=0) 9 0.115226D+01 0.061550 0.141724 Vib (V=0) 10 0.114821D+01 0.060023 0.138208 Vib (V=0) 11 0.112726D+01 0.052026 0.119794 Vib (V=0) 12 0.108210D+01 0.034266 0.078901 Vib (V=0) 13 0.106780D+01 0.028489 0.065598 Vib (V=0) 14 0.106205D+01 0.026145 0.060201 Vib (V=0) 15 0.105271D+01 0.022307 0.051364 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.105402D+07 6.022850 13.868124 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002248 0.000135688 -0.000002448 2 6 0.000002278 -0.000135151 -0.000002454 3 6 0.000044780 -0.000053354 0.000004729 4 6 -0.000035697 0.000018629 0.000000047 5 6 -0.000035642 -0.000018594 0.000000044 6 6 0.000044630 0.000053424 0.000004738 7 6 -0.052209216 0.044811712 0.000030254 8 6 -0.052299883 -0.044751493 0.000028063 9 1 0.000012562 0.000017847 -0.000000060 10 1 -0.000020691 -0.000004310 -0.000000317 11 1 -0.000020642 0.000004262 -0.000000316 12 1 0.000012641 -0.000017995 -0.000000059 13 1 -0.000019770 -0.000029348 0.000008214 14 1 -0.000019818 0.000028793 0.000008314 15 16 0.104634826 -0.000059030 -0.000056770 16 8 -0.000032632 -0.000000231 -0.000035964 17 8 -0.000032376 -0.000000262 0.000034717 18 1 -0.000013838 0.000036433 -0.000010409 19 1 -0.000013758 -0.000037021 -0.000010321 ------------------------------------------------------------------- Cartesian Forces: Max 0.104634826 RMS 0.018927555 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.065418489 RMS 0.009047811 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 --- -0.00374 0.00416 0.00933 0.01061 0.01144 Eigenvalues --- 0.01240 0.01747 0.02194 0.02214 0.02645 Eigenvalues --- 0.02701 0.02788 0.02950 0.03114 0.03136 Eigenvalues --- 0.03567 0.04198 0.04490 0.04649 0.04787 Eigenvalues --- 0.05032 0.05989 0.08692 0.10845 0.10906 Eigenvalues --- 0.11278 0.11279 0.13098 0.15041 0.15299 Eigenvalues --- 0.16492 0.22923 0.25713 0.25780 0.26208 Eigenvalues --- 0.26507 0.27090 0.27124 0.27769 0.28123 Eigenvalues --- 0.39308 0.40217 0.47061 0.50039 0.51314 Eigenvalues --- 0.52590 0.53436 0.54334 0.682051000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 is -3.74D-03 should be greater than 0.000000 Eigenvector: D12 D14 D22 D24 D9 1 0.25034 0.25027 -0.24999 -0.24992 0.21448 D11 D19 D21 D23 D13 1 0.21441 -0.21414 -0.21407 -0.20159 0.20137 Angle between quadratic step and forces= 56.56 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00048641 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000005 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 2.67794 -0.00610 0.00000 -0.00032 -0.00032 2.67761 R2 2.66996 -0.00036 0.00000 0.00019 0.00019 2.67015 R3 2.75469 -0.00306 0.00000 0.00010 0.00010 2.75478 R4 2.66996 -0.00036 0.00000 0.00019 0.00019 2.67015 R5 2.75493 -0.00306 0.00000 0.00010 0.00010 2.75503 R6 2.62966 0.00030 0.00000 -0.00023 -0.00023 2.62943 R7 2.06032 0.00002 0.00000 0.00009 0.00009 2.06041 R8 2.64343 0.00073 0.00000 0.00009 0.00009 2.64353 R9 2.05702 -0.00002 0.00000 -0.00006 -0.00006 2.05695 R10 2.62965 0.00030 0.00000 -0.00023 -0.00023 2.62942 R11 2.05702 -0.00002 0.00000 -0.00006 -0.00006 2.05695 R12 2.06032 0.00002 0.00000 0.00009 0.00009 2.06041 R13 2.03855 0.00001 0.00000 0.00003 0.00003 2.03858 R14 4.54200 -0.06538 0.00000 0.00000 0.00000 4.54200 R15 2.03855 0.00001 0.00000 0.00005 0.00005 2.03860 R16 2.03875 0.00001 0.00000 0.00003 0.00003 2.03878 R17 4.53534 -0.06542 0.00000 0.00000 0.00000 4.53534 R18 2.03875 0.00001 0.00000 0.00005 0.00005 2.03880 R19 2.68695 -0.00002 0.00000 0.00001 0.00001 2.68697 R20 2.68695 -0.00002 0.00000 0.00003 0.00003 2.68698 A1 2.07105 0.00145 0.00000 -0.00004 -0.00004 2.07101 A2 2.19731 -0.00660 0.00000 0.00038 0.00038 2.19769 A3 2.01482 0.00515 0.00000 -0.00034 -0.00034 2.01448 A4 2.07100 0.00145 0.00000 -0.00004 -0.00004 2.07096 A5 2.19748 -0.00660 0.00000 0.00038 0.00038 2.19786 A6 2.01470 0.00515 0.00000 -0.00034 -0.00034 2.01436 A7 2.12522 -0.00129 0.00000 0.00008 0.00008 2.12530 A8 2.07438 0.00066 0.00000 0.00000 0.00000 2.07438 A9 2.08359 0.00063 0.00000 -0.00008 -0.00008 2.08350 A10 2.08696 -0.00015 0.00000 -0.00004 -0.00004 2.08692 A11 2.09799 0.00007 0.00000 0.00003 0.00003 2.09801 A12 2.09824 0.00008 0.00000 0.00002 0.00002 2.09826 A13 2.08694 -0.00015 0.00000 -0.00004 -0.00004 2.08690 A14 2.09825 0.00008 0.00000 0.00002 0.00002 2.09826 A15 2.09799 0.00007 0.00000 0.00003 0.00003 2.09802 A16 2.12520 -0.00129 0.00000 0.00008 0.00008 2.12528 A17 2.07436 0.00066 0.00000 0.00000 0.00000 2.07436 A18 2.08363 0.00063 0.00000 -0.00008 -0.00008 2.08355 A19 2.05435 0.00002 0.00000 0.00038 0.00038 2.05474 A20 1.80540 -0.00008 0.00000 -0.00060 -0.00060 1.80480 A21 2.05432 0.00002 0.00000 0.00020 0.00020 2.05452 A22 1.72282 0.00003 0.00000 0.00008 0.00008 1.72290 A23 2.01007 -0.00003 0.00000 -0.00059 -0.00059 2.00948 A24 1.72289 0.00003 0.00000 0.00053 0.00053 1.72342 A25 2.05379 0.00002 0.00000 0.00038 0.00038 2.05417 A26 1.80696 -0.00007 0.00000 -0.00060 -0.00060 1.80636 A27 2.05376 0.00002 0.00000 0.00020 0.00020 2.05395 A28 1.72343 0.00002 0.00000 0.00007 0.00007 1.72350 A29 2.00953 -0.00003 0.00000 -0.00058 -0.00058 2.00895 A30 1.72350 0.00003 0.00000 0.00052 0.00052 1.72402 A31 1.41763 0.01335 0.00000 0.00043 0.00043 1.41806 A32 1.92220 -0.00291 0.00000 0.00033 0.00033 1.92254 A33 1.92217 -0.00292 0.00000 -0.00004 -0.00004 1.92213 A34 1.92203 -0.00291 0.00000 0.00034 0.00034 1.92237 A35 1.92199 -0.00292 0.00000 -0.00003 -0.00003 1.92196 A36 2.20065 0.00226 0.00000 -0.00061 -0.00061 2.20004 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14155 0.00000 0.00000 0.00016 0.00016 -3.14139 D3 3.14155 0.00000 0.00000 -0.00016 -0.00016 3.14139 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00003 0.00000 0.00000 -0.00008 -0.00008 -0.00011 D6 3.14159 0.00000 0.00000 -0.00003 -0.00003 3.14156 D7 -3.14159 0.00000 0.00000 0.00006 0.00006 -3.14153 D8 0.00003 0.00000 0.00000 0.00012 0.00012 0.00015 D9 1.87645 -0.00001 0.00000 -0.00055 -0.00055 1.87590 D10 -0.00049 0.00000 0.00000 -0.00043 -0.00043 -0.00091 D11 -1.87749 0.00000 0.00000 -0.00077 -0.00077 -1.87826 D12 -1.26518 -0.00001 0.00000 -0.00071 -0.00071 -1.26589 D13 3.14107 0.00000 0.00000 -0.00058 -0.00058 3.14049 D14 1.26407 0.00000 0.00000 -0.00093 -0.00093 1.26314 D15 0.00003 0.00000 0.00000 0.00008 0.00008 0.00011 D16 -3.14159 0.00000 0.00000 0.00003 0.00003 -3.14156 D17 3.14159 0.00000 0.00000 -0.00006 -0.00006 3.14153 D18 -0.00003 0.00000 0.00000 -0.00012 -0.00012 -0.00015 D19 -1.87792 0.00001 0.00000 0.00055 0.00055 -1.87737 D20 0.00049 0.00000 0.00000 0.00043 0.00043 0.00091 D21 1.87897 0.00000 0.00000 0.00076 0.00076 1.87973 D22 1.26371 0.00001 0.00000 0.00071 0.00071 1.26442 D23 -3.14107 0.00000 0.00000 0.00058 0.00058 -3.14048 D24 -1.26259 0.00000 0.00000 0.00092 0.00092 -1.26167 D25 -0.00003 0.00000 0.00000 -0.00008 -0.00008 -0.00012 D26 3.14156 0.00000 0.00000 -0.00009 -0.00009 3.14147 D27 3.14159 0.00000 0.00000 -0.00003 -0.00003 3.14156 D28 -0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00004 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00003 0.00000 0.00000 0.00008 0.00008 0.00012 D34 -3.14159 0.00000 0.00000 0.00003 0.00003 -3.14156 D35 -3.14156 0.00000 0.00000 0.00009 0.00009 -3.14147 D36 0.00001 0.00000 0.00000 0.00003 0.00003 0.00004 D37 0.00052 0.00000 0.00000 0.00045 0.00045 0.00097 D38 -1.88989 -0.00149 0.00000 -0.00004 -0.00004 -1.88992 D39 1.89088 0.00149 0.00000 0.00057 0.00057 1.89145 D40 -2.11739 -0.00001 0.00000 0.00021 0.00021 -2.11718 D41 2.27539 -0.00150 0.00000 -0.00028 -0.00028 2.27511 D42 -0.22702 0.00148 0.00000 0.00032 0.00032 -0.22670 D43 2.11841 0.00001 0.00000 0.00067 0.00067 2.11909 D44 0.22801 -0.00148 0.00000 0.00018 0.00018 0.22819 D45 -2.27441 0.00150 0.00000 0.00079 0.00079 -2.27362 D46 -0.00052 0.00000 0.00000 -0.00045 -0.00045 -0.00097 D47 1.89008 0.00148 0.00000 0.00003 0.00003 1.89011 D48 -1.89108 -0.00149 0.00000 -0.00056 -0.00056 -1.89164 D49 2.11751 0.00001 0.00000 -0.00021 -0.00021 2.11730 D50 -2.27508 0.00150 0.00000 0.00027 0.00027 -2.27480 D51 0.22696 -0.00148 0.00000 -0.00032 -0.00032 0.22664 D52 -2.11854 -0.00001 0.00000 -0.00067 -0.00067 -2.11921 D53 -0.22795 0.00148 0.00000 -0.00018 -0.00018 -0.22813 D54 2.27409 -0.00150 0.00000 -0.00078 -0.00077 2.27331 Item Value Threshold Converged? 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ONE GETS SUCH WHOLESALE CONJECTURE OUT OF SUCH TRIFLING INVESTMENTS. -- MARK TWAIN Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 11:29:00 2017.