Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10048. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 15-Mar-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State St ructures\Exercise 3\Cheletropic\lb3714_chel_reactants_pm6.chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # opt=modredundant freq pm6 geom=connectivity integral=grid=ultrafine --------------------------------------------------------------------- 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=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=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=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.17069 0.63289 -0.00005 C 2.17071 2.05263 -0.00001 C 3.37551 2.75162 -0.00012 C 4.58461 2.04046 -0.00028 C 4.58459 0.64499 -0.00033 C 3.37547 -0.06614 -0.00021 H 3.38117 3.84013 -0.00009 H 5.52793 2.58554 -0.00038 H 5.52789 0.09987 -0.00045 H 3.3811 -1.15465 -0.00024 S -0.96161 1.40822 0.00039 C 0.82457 2.69258 0.00016 H 0.68996 3.36214 0.87516 H 0.68976 3.36213 -0.87482 C 0.82452 -0.00703 0.0001 H 0.68974 -0.67659 -0.87489 H 0.68996 -0.67665 0.87507 O -1.69725 1.4082 1.2458 O -1.69761 1.40827 -1.24481 Add virtual bond connecting atoms C12 and S11 Dist= 4.16D+00. Add virtual bond connecting atoms C15 and S11 Dist= 4.31D+00. The following ModRedundant input section has been read: B 11 15 F B 11 12 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(1,15) 1.4905 estimate D2E/DX2 ! ! R4 R(2,3) 1.3929 estimate D2E/DX2 ! ! R5 R(2,12) 1.4905 estimate D2E/DX2 ! ! R6 R(3,4) 1.4027 estimate D2E/DX2 ! ! R7 R(3,7) 1.0885 estimate D2E/DX2 ! ! R8 R(4,5) 1.3955 estimate D2E/DX2 ! ! R9 R(4,8) 1.0895 estimate D2E/DX2 ! ! R10 R(5,6) 1.4027 estimate D2E/DX2 ! ! R11 R(5,9) 1.0895 estimate D2E/DX2 ! ! R12 R(6,10) 1.0885 estimate D2E/DX2 ! ! R13 R(11,12) 2.2 Frozen ! ! R14 R(11,15) 2.2789 Frozen ! ! R15 R(11,18) 1.4464 estimate D2E/DX2 ! ! R16 R(11,19) 1.4464 estimate D2E/DX2 ! ! R17 R(12,13) 1.11 estimate D2E/DX2 ! ! R18 R(12,14) 1.11 estimate D2E/DX2 ! ! R19 R(15,16) 1.11 estimate D2E/DX2 ! ! R20 R(15,17) 1.11 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.1225 estimate D2E/DX2 ! ! A2 A(2,1,15) 115.4253 estimate D2E/DX2 ! ! A3 A(6,1,15) 124.4522 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.1219 estimate D2E/DX2 ! ! A5 A(1,2,12) 115.4255 estimate D2E/DX2 ! ! A6 A(3,2,12) 124.4526 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.4157 estimate D2E/DX2 ! ! A8 A(2,3,7) 120.4194 estimate D2E/DX2 ! ! A9 A(4,3,7) 120.1649 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.4622 estimate D2E/DX2 ! ! A11 A(3,4,8) 119.5159 estimate D2E/DX2 ! ! A12 A(5,4,8) 120.0219 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.4622 estimate D2E/DX2 ! ! A14 A(4,5,9) 120.022 estimate D2E/DX2 ! ! A15 A(6,5,9) 119.5158 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.4155 estimate D2E/DX2 ! ! A17 A(1,6,10) 120.4197 estimate D2E/DX2 ! ! A18 A(5,6,10) 120.1648 estimate D2E/DX2 ! ! A19 A(12,11,15) 74.11 estimate D2E/DX2 ! ! A20 A(12,11,18) 114.3944 estimate D2E/DX2 ! ! A21 A(12,11,19) 114.394 estimate D2E/DX2 ! ! A22 A(15,11,18) 113.4983 estimate D2E/DX2 ! ! A23 A(15,11,19) 113.4986 estimate D2E/DX2 ! ! A24 A(18,11,19) 118.8443 estimate D2E/DX2 ! ! A25 A(2,12,11) 118.8555 estimate D2E/DX2 ! ! A26 A(2,12,13) 111.6292 estimate D2E/DX2 ! ! A27 A(2,12,14) 111.6286 estimate D2E/DX2 ! ! A28 A(11,12,13) 104.6919 estimate D2E/DX2 ! ! A29 A(11,12,14) 104.6924 estimate D2E/DX2 ! ! A30 A(13,12,14) 104.0524 estimate D2E/DX2 ! ! A31 A(1,15,11) 116.1837 estimate D2E/DX2 ! ! A32 A(1,15,16) 111.6271 estimate D2E/DX2 ! ! A33 A(1,15,17) 111.6268 estimate D2E/DX2 ! ! A34 A(11,15,16) 106.2328 estimate D2E/DX2 ! ! A35 A(11,15,17) 106.2322 estimate D2E/DX2 ! ! A36 A(16,15,17) 104.0499 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.0002 estimate D2E/DX2 ! ! D2 D(6,1,2,12) 179.9996 estimate D2E/DX2 ! ! D3 D(15,1,2,3) 179.9996 estimate D2E/DX2 ! ! D4 D(15,1,2,12) -0.0006 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0001 estimate D2E/DX2 ! ! D6 D(2,1,6,10) -179.9999 estimate D2E/DX2 ! ! D7 D(15,1,6,5) -179.9997 estimate D2E/DX2 ! ! D8 D(15,1,6,10) 0.0003 estimate D2E/DX2 ! ! D9 D(2,1,15,11) -0.001 estimate D2E/DX2 ! ! D10 D(2,1,15,16) 122.0076 estimate D2E/DX2 ! ! D11 D(2,1,15,17) -122.0086 estimate D2E/DX2 ! ! D12 D(6,1,15,11) 179.9987 estimate D2E/DX2 ! ! D13 D(6,1,15,16) -57.9926 estimate D2E/DX2 ! ! D14 D(6,1,15,17) 57.9912 estimate D2E/DX2 ! ! D15 D(1,2,3,4) 0.0001 estimate D2E/DX2 ! ! D16 D(1,2,3,7) -179.9999 estimate D2E/DX2 ! ! D17 D(12,2,3,4) -179.9996 estimate D2E/DX2 ! ! D18 D(12,2,3,7) 0.0003 estimate D2E/DX2 ! ! D19 D(1,2,12,11) 0.0021 estimate D2E/DX2 ! ! D20 D(1,2,12,13) 122.0073 estimate D2E/DX2 ! ! D21 D(1,2,12,14) -122.0033 estimate D2E/DX2 ! ! D22 D(3,2,12,11) -179.9982 estimate D2E/DX2 ! ! D23 D(3,2,12,13) -57.9929 estimate D2E/DX2 ! ! D24 D(3,2,12,14) 57.9965 estimate D2E/DX2 ! ! D25 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D26 D(2,3,4,8) 180.0 estimate D2E/DX2 ! ! D27 D(7,3,4,5) -180.0 estimate D2E/DX2 ! ! D28 D(7,3,4,8) 0.0 estimate D2E/DX2 ! ! D29 D(3,4,5,6) -0.0001 estimate D2E/DX2 ! ! D30 D(3,4,5,9) 179.9999 estimate D2E/DX2 ! ! D31 D(8,4,5,6) 179.9999 estimate D2E/DX2 ! ! D32 D(8,4,5,9) -0.0001 estimate D2E/DX2 ! ! D33 D(4,5,6,1) 0.0 estimate D2E/DX2 ! ! D34 D(4,5,6,10) -180.0 estimate D2E/DX2 ! ! D35 D(9,5,6,1) -180.0 estimate D2E/DX2 ! ! D36 D(9,5,6,10) 0.0 estimate D2E/DX2 ! ! D37 D(15,11,12,2) -0.0019 estimate D2E/DX2 ! ! D38 D(15,11,12,13) -125.4208 estimate D2E/DX2 ! ! D39 D(15,11,12,14) 125.4166 estimate D2E/DX2 ! ! D40 D(18,11,12,2) 109.0306 estimate D2E/DX2 ! ! D41 D(18,11,12,13) -16.3884 estimate D2E/DX2 ! ! D42 D(18,11,12,14) -125.5509 estimate D2E/DX2 ! ! D43 D(19,11,12,2) -109.0347 estimate D2E/DX2 ! ! D44 D(19,11,12,13) 125.5464 estimate D2E/DX2 ! ! D45 D(19,11,12,14) 16.3838 estimate D2E/DX2 ! ! D46 D(12,11,15,1) 0.0016 estimate D2E/DX2 ! ! D47 D(12,11,15,16) -124.8131 estimate D2E/DX2 ! ! D48 D(12,11,15,17) 124.8153 estimate D2E/DX2 ! ! D49 D(18,11,15,1) -110.149 estimate D2E/DX2 ! ! D50 D(18,11,15,16) 125.0364 estimate D2E/DX2 ! ! D51 D(18,11,15,17) 14.6648 estimate D2E/DX2 ! ! D52 D(19,11,15,1) 110.1517 estimate D2E/DX2 ! ! D53 D(19,11,15,16) -14.663 estimate D2E/DX2 ! ! D54 D(19,11,15,17) -125.0346 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 2.170693 0.632891 -0.000046 2 6 0 2.170710 2.052628 -0.000006 3 6 0 3.375508 2.751621 -0.000123 4 6 0 4.584611 2.040455 -0.000283 5 6 0 4.584590 0.644986 -0.000325 6 6 0 3.375466 -0.066143 -0.000206 7 1 0 3.381173 3.840129 -0.000091 8 1 0 5.527926 2.585541 -0.000375 9 1 0 5.527888 0.099871 -0.000451 10 1 0 3.381099 -1.154651 -0.000239 11 16 0 -0.961607 1.408217 0.000389 12 6 0 0.824566 2.692579 0.000160 13 1 0 0.689963 3.362138 0.875160 14 1 0 0.689756 3.362131 -0.874816 15 6 0 0.824521 -0.007028 0.000098 16 1 0 0.689736 -0.676586 -0.874890 17 1 0 0.689959 -0.676648 0.875074 18 8 0 -1.697247 1.408199 1.245797 19 8 0 -1.697606 1.408267 -1.244807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419737 0.000000 3 C 2.437334 1.392885 0.000000 4 C 2.794322 2.413932 1.402743 0.000000 5 C 2.413927 2.794329 2.428948 1.395469 0.000000 6 C 1.392884 2.437340 2.817764 2.428948 1.402742 7 H 3.428066 2.158791 1.088523 2.164969 3.414257 8 H 3.883794 3.399249 2.158816 1.089478 2.157692 9 H 3.399245 3.883800 3.415336 2.157693 1.089478 10 H 2.158793 3.428072 3.906276 3.414256 2.164967 11 S 3.226830 3.197917 4.540407 5.582137 5.598466 12 C 2.460563 1.490517 2.551625 3.816177 4.281404 13 H 3.226040 2.161792 2.889810 4.204941 4.828821 14 H 3.226011 2.161785 2.889823 4.204941 4.828804 15 C 1.490529 2.460571 3.757350 4.281409 3.816182 16 H 2.161785 3.226037 4.441981 4.828799 4.204914 17 H 2.161782 3.226040 4.441978 4.828790 4.204901 18 O 4.136929 4.114414 5.393509 6.435387 6.449557 19 O 4.136952 4.114438 5.393544 6.435429 6.449598 6 7 8 9 10 6 C 0.000000 7 H 3.906276 0.000000 8 H 3.415335 2.486471 0.000000 9 H 2.158815 4.312530 2.485670 0.000000 10 H 1.088523 4.994780 4.312529 2.486469 0.000000 11 S 4.580823 4.977342 6.595463 6.620069 5.042557 12 C 3.757345 2.802340 4.704578 5.370603 4.619203 13 H 4.441993 2.870044 4.977504 5.900390 5.330096 14 H 4.441964 2.870079 4.977512 5.900371 5.330059 15 C 2.551630 4.619208 5.370608 4.704582 2.802344 16 H 2.889785 5.330086 5.900367 4.977474 2.870017 17 H 2.889771 5.330086 5.900357 4.977457 2.869999 18 O 5.427580 5.766877 7.425780 7.447646 5.823264 19 O 5.427612 5.766911 7.425826 7.447690 5.823293 11 12 13 14 15 11 S 0.000000 12 C 2.200000 0.000000 13 H 2.703833 1.109978 0.000000 14 H 2.703843 1.109980 1.749976 0.000000 15 C 2.278853 2.699607 3.483550 3.483514 0.000000 16 H 2.799902 3.483556 4.401587 4.038717 1.109991 17 H 2.799893 3.483573 4.038786 4.401574 1.109991 18 O 1.446446 3.092052 3.107092 3.743345 3.148642 19 O 1.446447 3.092046 3.743308 3.107085 3.148646 16 17 18 19 16 H 0.000000 17 H 1.749964 0.000000 18 O 3.813309 3.191046 0.000000 19 O 3.191058 3.813296 2.490604 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 -0.936872 0.720258 -0.000150 2 6 0 -0.916457 -0.699332 -0.000110 3 6 0 -2.111070 -1.415592 -0.000227 4 6 0 -3.330283 -0.721900 -0.000387 5 6 0 -3.350345 0.673425 -0.000429 6 6 0 -2.151580 1.401881 -0.000310 7 1 0 -2.101070 -2.504069 -0.000195 8 1 0 -4.265656 -1.280505 -0.000479 9 1 0 -4.301390 1.204908 -0.000555 10 1 0 -2.172878 2.490195 -0.000343 11 16 0 2.206262 -0.009909 0.000285 12 6 0 0.438758 -1.319844 0.000056 13 1 0 0.582983 -1.987396 0.875056 14 1 0 0.583190 -1.987387 -0.874920 15 6 0 0.399951 1.379484 -0.000006 16 1 0 0.525086 2.050913 -0.874994 17 1 0 0.524862 2.050971 0.874970 18 8 0 2.941825 0.000696 1.245693 19 8 0 2.942185 0.000633 -1.244911 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5271165 0.5412942 0.4914986 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 328.5666171966 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.274113904637E-01 A.U. after 22 cycles NFock= 21 Conv=0.45D-08 -V/T= 1.0008 ********************************************************************** 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 -- -1.18044 -1.10086 -1.08649 -0.99396 -0.97461 Alpha occ. eigenvalues -- -0.87664 -0.85575 -0.77576 -0.74679 -0.72809 Alpha occ. eigenvalues -- -0.62586 -0.58327 -0.57854 -0.57198 -0.55041 Alpha occ. eigenvalues -- -0.54889 -0.54013 -0.51898 -0.51889 -0.51051 Alpha occ. eigenvalues -- -0.46461 -0.45683 -0.45410 -0.44882 -0.44563 Alpha occ. eigenvalues -- -0.41666 -0.35765 -0.34624 -0.34192 Alpha virt. eigenvalues -- -0.06456 0.00779 0.01078 0.01503 0.07807 Alpha virt. eigenvalues -- 0.08858 0.09334 0.13789 0.14333 0.17301 Alpha virt. eigenvalues -- 0.17469 0.17930 0.18191 0.18702 0.19014 Alpha virt. eigenvalues -- 0.19517 0.20459 0.21132 0.21692 0.22181 Alpha virt. eigenvalues -- 0.22404 0.22583 0.23056 0.24459 0.24784 Alpha virt. eigenvalues -- 0.25136 0.27098 0.29443 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.940824 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.952451 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.182684 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.145538 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.138223 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.189705 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.848457 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853640 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.854225 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.847138 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.033597 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.577208 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.832734 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.832732 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.588074 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834968 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.834969 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.756417 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 O 6.756417 Mulliken charges: 1 1 C 0.059176 2 C 0.047549 3 C -0.182684 4 C -0.145538 5 C -0.138223 6 C -0.189705 7 H 0.151543 8 H 0.146360 9 H 0.145775 10 H 0.152862 11 S 1.966403 12 C -0.577208 13 H 0.167266 14 H 0.167268 15 C -0.588074 16 H 0.165032 17 H 0.165031 18 O -0.756417 19 O -0.756417 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.059176 2 C 0.047549 3 C -0.031141 4 C 0.000822 5 C 0.007552 6 C -0.036843 11 S 1.966403 12 C -0.242673 15 C -0.258010 18 O -0.756417 19 O -0.756417 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.9898 Y= -0.2563 Z= -0.0004 Tot= 3.0007 N-N= 3.285666171966D+02 E-N=-5.858592770068D+02 KE=-3.402051817326D+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 -0.030245679 0.009549256 0.000004037 2 6 -0.028970965 -0.011331718 0.000003421 3 6 -0.001368419 0.001832430 0.000000305 4 6 0.000183678 -0.000237460 -0.000000039 5 6 0.000101004 0.000252566 -0.000000053 6 6 -0.000683031 -0.001488898 0.000000129 7 1 0.000254759 -0.000547414 -0.000000073 8 1 -0.000508511 -0.000240934 0.000000047 9 1 -0.000446510 0.000237397 0.000000069 10 1 0.000160056 0.000553881 0.000000024 11 16 0.120695127 -0.009604413 -0.000017697 12 6 -0.043084810 0.012435890 0.000005969 13 1 -0.002356639 -0.010852946 -0.003291489 14 1 -0.002356741 -0.010853587 0.003292649 15 6 -0.036824733 -0.007614505 0.000005901 16 1 -0.004253006 0.012832016 0.004301915 17 1 -0.004253913 0.012831835 -0.004300254 18 8 0.016976848 0.001123799 -0.015980125 19 8 0.016981484 0.001122803 0.015975263 ------------------------------------------------------------------- Cartesian Forces: Max 0.120695127 RMS 0.019569115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.080227958 RMS 0.013920577 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 --- 0.00432 0.01009 0.01428 0.01625 0.02081 Eigenvalues --- 0.02099 0.02104 0.02118 0.02136 0.02141 Eigenvalues --- 0.02403 0.03576 0.04596 0.05571 0.05727 Eigenvalues --- 0.05963 0.08945 0.09913 0.10292 0.11707 Eigenvalues --- 0.12111 0.13254 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22540 0.23450 0.24169 Eigenvalues --- 0.24675 0.32027 0.32601 0.32601 0.32602 Eigenvalues --- 0.32602 0.33128 0.34873 0.34873 0.34984 Eigenvalues --- 0.34984 0.38856 0.41763 0.44109 0.45684 Eigenvalues --- 0.46125 0.46701 0.97544 0.975441000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.10350259D-02 EMin= 4.31567241D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.929 Iteration 1 RMS(Cart)= 0.05182847 RMS(Int)= 0.00187810 Iteration 2 RMS(Cart)= 0.00217924 RMS(Int)= 0.00108435 Iteration 3 RMS(Cart)= 0.00000199 RMS(Int)= 0.00108434 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00108434 Iteration 1 RMS(Cart)= 0.00006193 RMS(Int)= 0.00001113 Iteration 2 RMS(Cart)= 0.00000346 RMS(Int)= 0.00001142 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00001145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68291 0.00679 0.00000 0.03134 0.03200 2.71491 R2 2.63217 0.00019 0.00000 0.00210 0.00215 2.63432 R3 2.81669 -0.02199 0.00000 -0.04875 -0.04860 2.76809 R4 2.63217 -0.00015 0.00000 0.00146 0.00152 2.63369 R5 2.81667 -0.02052 0.00000 -0.04474 -0.04434 2.77232 R6 2.65080 -0.00076 0.00000 -0.00330 -0.00334 2.64746 R7 2.05701 -0.00055 0.00000 -0.00133 -0.00133 2.05568 R8 2.63705 -0.00140 0.00000 -0.00614 -0.00624 2.63081 R9 2.05881 -0.00056 0.00000 -0.00137 -0.00137 2.05744 R10 2.65080 -0.00074 0.00000 -0.00325 -0.00331 2.64749 R11 2.05881 -0.00051 0.00000 -0.00124 -0.00124 2.05758 R12 2.05701 -0.00055 0.00000 -0.00135 -0.00135 2.05566 R13 4.15740 -0.07810 0.00000 0.00000 0.00000 4.15740 R14 4.30641 -0.08023 0.00000 0.00000 0.00000 4.30641 R15 2.73339 -0.02239 0.00000 -0.02067 -0.02067 2.71272 R16 2.73339 -0.02239 0.00000 -0.02067 -0.02067 2.71272 R17 2.09756 -0.00886 0.00000 -0.02304 -0.02304 2.07452 R18 2.09756 -0.00886 0.00000 -0.02304 -0.02304 2.07452 R19 2.09758 -0.01062 0.00000 -0.02762 -0.02762 2.06996 R20 2.09758 -0.01062 0.00000 -0.02762 -0.02762 2.06996 A1 2.09653 -0.00181 0.00000 -0.01144 -0.01154 2.08500 A2 2.01455 0.01076 0.00000 0.07095 0.07159 2.08614 A3 2.17210 -0.00895 0.00000 -0.05951 -0.06006 2.11204 A4 2.09652 -0.00146 0.00000 -0.01046 -0.01066 2.08586 A5 2.01456 0.01150 0.00000 0.07373 0.07462 2.08917 A6 2.17211 -0.01004 0.00000 -0.06327 -0.06395 2.10815 A7 2.08420 0.00127 0.00000 0.01242 0.01259 2.09679 A8 2.10171 -0.00037 0.00000 -0.00492 -0.00501 2.09671 A9 2.09727 -0.00090 0.00000 -0.00750 -0.00758 2.08969 A10 2.10246 0.00033 0.00000 -0.00163 -0.00162 2.10084 A11 2.08595 -0.00021 0.00000 0.00058 0.00058 2.08653 A12 2.09478 -0.00012 0.00000 0.00104 0.00104 2.09582 A13 2.10246 0.00034 0.00000 -0.00156 -0.00157 2.10089 A14 2.09478 -0.00015 0.00000 0.00087 0.00088 2.09565 A15 2.08595 -0.00019 0.00000 0.00069 0.00070 2.08664 A16 2.08419 0.00133 0.00000 0.01266 0.01280 2.09699 A17 2.10172 -0.00050 0.00000 -0.00552 -0.00558 2.09614 A18 2.09727 -0.00083 0.00000 -0.00715 -0.00721 2.09006 A19 1.29346 0.04165 0.00000 0.10644 0.10623 1.39970 A20 1.99656 -0.01250 0.00000 -0.03201 -0.03207 1.96449 A21 1.99655 -0.01250 0.00000 -0.03201 -0.03207 1.96449 A22 1.98092 -0.01225 0.00000 -0.02198 -0.02097 1.95995 A23 1.98092 -0.01225 0.00000 -0.02198 -0.02097 1.95995 A24 2.07422 0.01437 0.00000 0.02474 0.02306 2.09729 A25 2.07442 -0.03332 0.00000 -0.12958 -0.13006 1.94436 A26 1.94830 0.01163 0.00000 0.04612 0.04265 1.99094 A27 1.94829 0.01163 0.00000 0.04613 0.04265 1.99093 A28 1.82722 0.00660 0.00000 0.00308 0.00334 1.83056 A29 1.82723 0.00660 0.00000 0.00307 0.00334 1.83056 A30 1.81606 -0.00002 0.00000 0.04843 0.04632 1.86238 A31 2.02779 -0.03059 0.00000 -0.12154 -0.12238 1.90541 A32 1.94826 0.01245 0.00000 0.05381 0.04950 1.99776 A33 1.94826 0.01245 0.00000 0.05381 0.04950 1.99776 A34 1.85411 0.00376 0.00000 -0.01254 -0.01152 1.84259 A35 1.85410 0.00376 0.00000 -0.01253 -0.01152 1.84258 A36 1.81601 0.00063 0.00000 0.05209 0.04934 1.86536 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D10 2.12943 -0.00829 0.00000 -0.06666 -0.06887 2.06056 D11 -2.12945 0.00829 0.00000 0.06666 0.06887 -2.06058 D12 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D13 -1.01216 -0.00829 0.00000 -0.06666 -0.06887 -1.08103 D14 1.01214 0.00829 0.00000 0.06666 0.06887 1.08100 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 0.00004 0.00000 0.00000 0.00000 0.00000 0.00003 D20 2.12943 -0.00737 0.00000 -0.05950 -0.06105 2.06838 D21 -2.12936 0.00737 0.00000 0.05950 0.06105 -2.06831 D22 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D23 -1.01217 -0.00737 0.00000 -0.05950 -0.06105 -1.07322 D24 1.01223 0.00737 0.00000 0.05950 0.06105 1.07328 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 -2.18901 0.00242 0.00000 0.02771 0.02681 -2.16219 D39 2.18893 -0.00242 0.00000 -0.02771 -0.02681 2.16212 D40 1.90294 0.00413 0.00000 0.02090 0.02022 1.92316 D41 -0.28603 0.00655 0.00000 0.04861 0.04703 -0.23900 D42 -2.19128 0.00171 0.00000 -0.00681 -0.00660 -2.19787 D43 -1.90301 -0.00413 0.00000 -0.02089 -0.02021 -1.92323 D44 2.19120 -0.00171 0.00000 0.00682 0.00660 2.19780 D45 0.28595 -0.00655 0.00000 -0.04861 -0.04703 0.23892 D46 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D47 -2.17840 0.00193 0.00000 0.02399 0.02283 -2.15557 D48 2.17844 -0.00193 0.00000 -0.02399 -0.02283 2.15561 D49 -1.92246 -0.00295 0.00000 -0.00613 -0.00576 -1.92823 D50 2.18230 -0.00102 0.00000 0.01786 0.01707 2.19936 D51 0.25595 -0.00487 0.00000 -0.03011 -0.02859 0.22736 D52 1.92251 0.00295 0.00000 0.00613 0.00576 1.92827 D53 -0.25592 0.00487 0.00000 0.03012 0.02859 -0.22732 D54 -2.18227 0.00102 0.00000 -0.01786 -0.01706 -2.19933 Item Value Threshold Converged? Maximum Force 0.033937 0.000450 NO RMS Force 0.008725 0.000300 NO Maximum Displacement 0.224236 0.001800 NO RMS Displacement 0.052843 0.001200 NO Predicted change in Energy=-1.748208D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.124521 0.622013 -0.000041 2 6 0 2.122980 2.058683 -0.000001 3 6 0 3.335115 2.746501 -0.000118 4 6 0 4.544830 2.039876 -0.000278 5 6 0 4.546751 0.647710 -0.000320 6 6 0 3.339011 -0.062317 -0.000201 7 1 0 3.345746 3.834267 -0.000087 8 1 0 5.486188 2.586892 -0.000370 9 1 0 5.489765 0.103412 -0.000445 10 1 0 3.352295 -1.150045 -0.000234 11 16 0 -0.862874 1.400970 0.000376 12 6 0 0.847883 2.784194 0.000158 13 1 0 0.695376 3.421425 0.880963 14 1 0 0.695161 3.421416 -0.880616 15 6 0 0.850732 -0.101269 0.000092 16 1 0 0.687763 -0.733086 -0.879736 17 1 0 0.687989 -0.733151 0.879917 18 8 0 -1.578587 1.410522 1.244704 19 8 0 -1.578947 1.410590 -1.243745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.436671 0.000000 3 C 2.445197 1.393687 0.000000 4 C 2.805037 2.421923 1.400975 0.000000 5 C 2.422366 2.804551 2.423424 1.392167 0.000000 6 C 1.394020 2.444866 2.808821 2.423472 1.400991 7 H 3.436563 2.155889 1.087818 2.158157 3.405372 8 H 3.893784 3.404434 2.156987 1.088752 2.154754 9 H 3.404969 3.893370 3.410050 2.154714 1.088823 10 H 2.155833 3.436153 3.896584 3.405544 2.158390 11 S 3.087281 3.057435 4.408352 5.445316 5.461817 12 C 2.510942 1.467051 2.487517 3.771131 4.271556 13 H 3.264250 2.161299 2.863572 4.183726 4.827343 14 H 3.264221 2.161294 2.863589 4.183730 4.827329 15 C 1.464812 2.506792 3.779147 4.269761 3.771143 16 H 2.162043 3.260023 4.459789 4.831121 4.191868 17 H 2.162040 3.260029 4.459788 4.831112 4.191854 18 O 3.985492 3.958661 5.242031 6.280311 6.296962 19 O 3.985515 3.958685 5.242067 6.280355 6.297005 6 7 8 9 10 6 C 0.000000 7 H 3.896590 0.000000 8 H 3.410084 2.477385 0.000000 9 H 2.157130 4.303033 2.483482 0.000000 10 H 1.087809 4.984316 4.303277 2.477889 0.000000 11 S 4.449387 4.861422 6.458870 6.483802 4.927000 12 C 3.782637 2.709608 4.642499 5.360379 4.663723 13 H 4.461133 2.823323 4.942173 5.896800 5.360416 14 H 4.461106 2.823362 4.942186 5.896786 5.360381 15 C 2.488583 4.659779 5.358512 4.643546 2.712517 16 H 2.872739 5.357179 5.900883 4.952990 2.836743 17 H 2.872724 5.357181 5.900873 4.952972 2.836722 18 O 5.282216 5.627886 7.269463 7.295241 5.693854 19 O 5.282250 5.627922 7.269512 7.295287 5.693884 11 12 13 14 15 11 S 0.000000 12 C 2.200000 0.000000 13 H 2.699225 1.097787 0.000000 14 H 2.699227 1.097788 1.761578 0.000000 15 C 2.278853 2.885464 3.634479 3.634441 0.000000 16 H 2.780876 3.629203 4.512214 4.154509 1.095377 17 H 2.780870 3.629222 4.154582 4.512201 1.095378 18 O 1.435510 3.053461 3.057277 3.705484 3.120283 19 O 1.435510 3.053455 3.705453 3.057263 3.120287 16 17 18 19 16 H 0.000000 17 H 1.759654 0.000000 18 O 3.774208 3.140982 0.000000 19 O 3.140991 3.774197 2.488449 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 -0.866734 0.730558 -0.000141 2 6 0 -0.843933 -0.705932 -0.000101 3 6 0 -2.045757 -1.411612 -0.000219 4 6 0 -3.265797 -0.722966 -0.000378 5 6 0 -3.288319 0.669019 -0.000420 6 6 0 -2.091218 1.396841 -0.000301 7 1 0 -2.040290 -2.499416 -0.000188 8 1 0 -4.198956 -1.283852 -0.000470 9 1 0 -4.239284 1.199302 -0.000546 10 1 0 -2.120597 2.484253 -0.000335 11 16 0 2.131861 -0.004106 0.000276 12 6 0 0.441760 -1.412495 0.000058 13 1 0 0.603681 -2.047399 0.880862 14 1 0 0.603895 -2.047387 -0.880716 15 6 0 0.396212 1.472610 -0.000008 16 1 0 0.549813 2.106770 -0.879837 17 1 0 0.549587 2.106831 0.879817 18 8 0 2.847637 -0.003066 1.244604 19 8 0 2.847998 -0.003128 -1.243845 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4415760 0.5710718 0.5122119 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.4129752965 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_reactants_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000253 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.645892583026E-02 A.U. after 17 cycles NFock= 16 Conv=0.34D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012203912 0.019360476 0.000002108 2 6 -0.011953533 -0.019730897 0.000001043 3 6 0.000956535 0.000218799 -0.000000027 4 6 0.001653364 0.000500948 -0.000000165 5 6 0.001557237 -0.000501313 -0.000000216 6 6 0.001033560 -0.000012397 -0.000000016 7 1 0.000075610 0.000415220 -0.000000016 8 1 0.000059610 0.000100303 -0.000000010 9 1 0.000058216 -0.000106008 -0.000000011 10 1 0.000015913 -0.000405926 0.000000005 11 16 0.116951422 -0.005745890 -0.000017110 12 6 -0.056209604 -0.018751319 0.000007230 13 1 -0.001803059 -0.006238676 -0.000681063 14 1 -0.001803483 -0.006238851 0.000681756 15 6 -0.052624531 0.022105831 0.000008475 16 1 -0.003013877 0.007308012 0.000697928 17 1 -0.003013858 0.007307726 -0.000696951 18 8 0.010131151 0.000207247 -0.007106986 19 8 0.010133239 0.000206714 0.007104026 ------------------------------------------------------------------- Cartesian Forces: Max 0.116951422 RMS 0.019673397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.079971741 RMS 0.011632523 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= -2.10D-02 DEPred=-1.75D-02 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 3.63D-01 DXNew= 5.0454D-01 1.0901D+00 Trust test= 1.20D+00 RLast= 3.63D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00428 0.01083 0.01413 0.01638 0.02081 Eigenvalues --- 0.02099 0.02104 0.02118 0.02136 0.02141 Eigenvalues --- 0.02759 0.04399 0.05286 0.05483 0.06038 Eigenvalues --- 0.06570 0.07842 0.08385 0.08931 0.11304 Eigenvalues --- 0.11469 0.12254 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16959 0.22000 0.22816 0.24196 Eigenvalues --- 0.24680 0.32220 0.32356 0.32601 0.32602 Eigenvalues --- 0.32602 0.33759 0.34873 0.34877 0.34984 Eigenvalues --- 0.34999 0.40384 0.41743 0.44420 0.45867 Eigenvalues --- 0.46120 0.47101 0.95742 0.975441000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.71470162D-03 EMin= 4.28485969D-03 Quartic linear search produced a step of 0.88262. Iteration 1 RMS(Cart)= 0.04911129 RMS(Int)= 0.00316543 Iteration 2 RMS(Cart)= 0.00262086 RMS(Int)= 0.00264250 Iteration 3 RMS(Cart)= 0.00000557 RMS(Int)= 0.00264249 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00264249 Iteration 1 RMS(Cart)= 0.00011096 RMS(Int)= 0.00002110 Iteration 2 RMS(Cart)= 0.00000685 RMS(Int)= 0.00002170 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00002178 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71491 -0.01128 0.02824 -0.04559 -0.01623 2.69868 R2 2.63432 0.00298 0.00190 0.01227 0.01423 2.64855 R3 2.76809 -0.00496 -0.04289 0.03306 -0.00955 2.75854 R4 2.63369 0.00311 0.00134 0.01342 0.01486 2.64855 R5 2.77232 -0.00455 -0.03914 0.03173 -0.00665 2.76567 R6 2.64746 0.00102 -0.00295 0.00478 0.00176 2.64922 R7 2.05568 0.00042 -0.00118 0.00343 0.00226 2.05794 R8 2.63081 -0.00027 -0.00551 -0.00023 -0.00592 2.62490 R9 2.05744 0.00010 -0.00121 0.00180 0.00059 2.05803 R10 2.64749 0.00097 -0.00292 0.00448 0.00145 2.64894 R11 2.05758 0.00010 -0.00109 0.00169 0.00059 2.05817 R12 2.05566 0.00041 -0.00119 0.00340 0.00221 2.05787 R13 4.15740 -0.07766 0.00000 0.00000 0.00000 4.15740 R14 4.30641 -0.07997 0.00000 0.00000 0.00000 4.30641 R15 2.71272 -0.01121 -0.01824 -0.00345 -0.02169 2.69103 R16 2.71272 -0.01121 -0.01824 -0.00345 -0.02169 2.69103 R17 2.07452 -0.00392 -0.02033 -0.00113 -0.02146 2.05305 R18 2.07452 -0.00392 -0.02034 -0.00113 -0.02146 2.05306 R19 2.06996 -0.00433 -0.02437 0.00075 -0.02363 2.04633 R20 2.06996 -0.00433 -0.02437 0.00075 -0.02363 2.04634 A1 2.08500 0.00035 -0.01018 -0.00264 -0.01295 2.07205 A2 2.08614 0.00067 0.06319 0.01046 0.07467 2.16082 A3 2.11204 -0.00102 -0.05301 -0.00783 -0.06173 2.05032 A4 2.08586 0.00039 -0.00941 -0.00321 -0.01296 2.07290 A5 2.08917 0.00085 0.06586 0.00921 0.07657 2.16574 A6 2.10815 -0.00124 -0.05645 -0.00600 -0.06361 2.04454 A7 2.09679 0.00120 0.01111 0.01400 0.02541 2.12220 A8 2.09671 -0.00053 -0.00442 -0.00743 -0.01200 2.08471 A9 2.08969 -0.00067 -0.00669 -0.00657 -0.01341 2.07628 A10 2.10084 -0.00162 -0.00143 -0.01123 -0.01266 2.08818 A11 2.08653 0.00075 0.00051 0.00517 0.00568 2.09221 A12 2.09582 0.00087 0.00092 0.00606 0.00698 2.10279 A13 2.10089 -0.00158 -0.00139 -0.01101 -0.01243 2.08845 A14 2.09565 0.00085 0.00077 0.00616 0.00695 2.10260 A15 2.08664 0.00072 0.00061 0.00485 0.00549 2.09213 A16 2.09699 0.00126 0.01130 0.01408 0.02560 2.12259 A17 2.09614 -0.00062 -0.00493 -0.00772 -0.01276 2.08338 A18 2.09006 -0.00064 -0.00637 -0.00636 -0.01284 2.07722 A19 1.39970 0.02758 0.09376 0.01045 0.10459 1.50429 A20 1.96449 -0.00839 -0.02830 -0.01274 -0.04056 1.92393 A21 1.96449 -0.00839 -0.02830 -0.01274 -0.04056 1.92392 A22 1.95995 -0.00820 -0.01851 -0.01520 -0.03160 1.92835 A23 1.95995 -0.00820 -0.01851 -0.01520 -0.03160 1.92836 A24 2.09729 0.00977 0.02035 0.03387 0.05107 2.14836 A25 1.94436 -0.01518 -0.11479 -0.01473 -0.13075 1.81361 A26 1.99094 0.00505 0.03764 0.00657 0.03494 2.02588 A27 1.99093 0.00505 0.03764 0.00658 0.03495 2.02588 A28 1.83056 0.00221 0.00295 -0.02022 -0.01670 1.81387 A29 1.83056 0.00221 0.00295 -0.02022 -0.01670 1.81386 A30 1.86238 0.00067 0.04089 0.03920 0.07557 1.93795 A31 1.90541 -0.01392 -0.10802 -0.01539 -0.12508 1.78032 A32 1.99776 0.00541 0.04369 0.01042 0.04200 2.03976 A33 1.99776 0.00541 0.04369 0.01042 0.04200 2.03976 A34 1.84259 0.00071 -0.01017 -0.02843 -0.03639 1.80619 A35 1.84258 0.00071 -0.01017 -0.02843 -0.03639 1.80619 A36 1.86536 0.00114 0.04355 0.04508 0.08187 1.94723 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.00000 D9 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00002 D10 2.06056 -0.00541 -0.06079 -0.04026 -0.10534 1.95522 D11 -2.06058 0.00541 0.06078 0.04024 0.10532 -1.95526 D12 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D13 -1.08103 -0.00541 -0.06079 -0.04026 -0.10534 -1.18637 D14 1.08100 0.00541 0.06078 0.04025 0.10532 1.18633 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 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D20 2.06838 -0.00461 -0.05388 -0.03225 -0.08902 1.97936 D21 -2.06831 0.00461 0.05389 0.03225 0.08902 -1.97929 D22 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D23 -1.07322 -0.00461 -0.05388 -0.03225 -0.08901 -1.16223 D24 1.07328 0.00461 0.05389 0.03226 0.08902 1.16230 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 -2.16219 0.00125 0.02367 0.01371 0.03516 -2.12703 D39 2.16212 -0.00125 -0.02367 -0.01371 -0.03516 2.12696 D40 1.92316 0.00183 0.01785 -0.01211 0.00440 1.92757 D41 -0.23900 0.00308 0.04151 0.00160 0.03957 -0.19943 D42 -2.19787 0.00058 -0.00582 -0.02582 -0.03076 -2.22863 D43 -1.92323 -0.00183 -0.01784 0.01211 -0.00440 -1.92763 D44 2.19780 -0.00058 0.00582 0.02582 0.03076 2.22856 D45 0.23892 -0.00308 -0.04151 -0.00160 -0.03957 0.19936 D46 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D47 -2.15557 0.00094 0.02015 0.01329 0.03070 -2.12487 D48 2.15561 -0.00094 -0.02015 -0.01327 -0.03069 2.12492 D49 -1.92823 -0.00148 -0.00509 0.00940 0.00509 -1.92313 D50 2.19936 -0.00054 0.01506 0.02269 0.03579 2.23516 D51 0.22736 -0.00242 -0.02523 -0.00387 -0.02560 0.20176 D52 1.92827 0.00148 0.00509 -0.00939 -0.00509 1.92319 D53 -0.22732 0.00242 0.02524 0.00389 0.02561 -0.20171 D54 -2.19933 0.00054 -0.01506 -0.02267 -0.03578 -2.23511 Item Value Threshold Converged? Maximum Force 0.015666 0.000450 NO RMS Force 0.004064 0.000300 NO Maximum Displacement 0.246542 0.001800 NO RMS Displacement 0.050060 0.001200 NO Predicted change in Energy=-7.568134D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.078807 0.624387 -0.000036 2 6 0 2.075428 2.052463 0.000002 3 6 0 3.302390 2.729894 -0.000116 4 6 0 4.522510 2.039496 -0.000274 5 6 0 4.525924 0.650464 -0.000314 6 6 0 3.309531 -0.046183 -0.000194 7 1 0 3.312673 3.818859 -0.000087 8 1 0 5.459700 2.594236 -0.000364 9 1 0 5.465998 0.100481 -0.000437 10 1 0 3.324443 -1.135058 -0.000226 11 16 0 -0.770007 1.393901 0.000366 12 6 0 0.861427 2.869850 0.000155 13 1 0 0.681946 3.458130 0.895724 14 1 0 0.681716 3.458120 -0.895374 15 6 0 0.867777 -0.190659 0.000085 16 1 0 0.663909 -0.764436 -0.895366 17 1 0 0.664142 -0.764515 0.895539 18 8 0 -1.448122 1.409554 1.252475 19 8 0 -1.448495 1.409619 -1.251540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428080 0.000000 3 C 2.435224 1.401552 0.000000 4 C 2.823865 2.447116 1.401906 0.000000 5 C 2.447255 2.823213 2.412688 1.389036 0.000000 6 C 1.401551 2.434611 2.776087 2.412753 1.401759 7 H 3.424482 2.156601 1.089013 2.151705 3.392742 8 H 3.912894 3.427363 2.161571 1.089065 2.156429 9 H 3.427468 3.912314 3.405145 2.156375 1.089138 10 H 2.155750 3.423497 3.865015 3.393104 2.152126 11 S 2.950914 2.920651 4.285941 5.331747 5.347857 12 C 2.554236 1.463531 2.444973 3.754067 4.284182 13 H 3.283855 2.172559 2.863492 4.191094 4.843763 14 H 3.283829 2.172557 2.863518 4.191109 4.843759 15 C 1.459758 2.547552 3.802233 4.281432 3.753601 16 H 2.175405 3.275514 4.469161 4.853044 4.209302 17 H 2.175404 3.275528 4.469166 4.853036 4.209285 18 O 3.824200 3.794394 5.087205 6.133079 6.151010 19 O 3.824227 3.794422 5.087249 6.133132 6.151062 6 7 8 9 10 6 C 0.000000 7 H 3.865043 0.000000 8 H 3.405149 2.471725 0.000000 9 H 2.161448 4.296876 2.493764 0.000000 10 H 1.088977 4.953931 4.297319 2.472410 0.000000 11 S 4.326254 4.748547 6.344293 6.368727 4.812500 12 C 3.807423 2.628541 4.606526 5.373219 4.701675 13 H 4.470692 2.802380 4.937228 5.913042 5.374281 14 H 4.470671 2.802429 4.937254 5.913037 5.374252 15 C 2.446024 4.696142 5.370419 4.607428 2.631938 16 H 2.883841 5.368806 5.922949 4.960750 2.831445 17 H 2.883821 5.368815 5.922941 4.960727 2.831414 18 O 5.130655 5.480770 7.119767 7.147623 5.551729 19 O 5.130696 5.480812 7.119826 7.147679 5.551766 11 12 13 14 15 11 S 0.000000 12 C 2.200000 0.000000 13 H 2.677848 1.086430 0.000000 14 H 2.677844 1.086430 1.791098 0.000000 15 C 2.278853 3.060516 3.761697 3.761656 0.000000 16 H 2.741691 3.748201 4.586763 4.222594 1.082873 17 H 2.741692 3.748232 4.222682 4.586755 1.082874 18 O 1.424030 3.005792 2.976764 3.653230 3.080999 19 O 1.424030 3.005787 3.653206 2.976744 3.081002 16 17 18 19 16 H 0.000000 17 H 1.790905 0.000000 18 O 3.714853 3.052153 0.000000 19 O 3.052151 3.714840 2.504015 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 -0.793777 0.727748 -0.000134 2 6 0 -0.769568 -0.700127 -0.000096 3 6 0 -1.986519 -1.395382 -0.000214 4 6 0 -3.216578 -0.722855 -0.000371 5 6 0 -3.240252 0.665980 -0.000411 6 6 0 -2.034150 1.380296 -0.000292 7 1 0 -1.980917 -2.484381 -0.000184 8 1 0 -4.145578 -1.291205 -0.000461 9 1 0 -4.188248 1.202193 -0.000534 10 1 0 -2.064943 2.468837 -0.000324 11 16 0 2.065958 -0.000132 0.000269 12 6 0 0.456227 -1.499720 0.000058 13 1 0 0.644269 -2.085319 0.895626 14 1 0 0.644499 -2.085306 -0.895472 15 6 0 0.405236 1.560371 -0.000013 16 1 0 0.600715 2.137061 -0.895464 17 1 0 0.600480 2.137136 0.895441 18 8 0 2.744230 -0.005893 1.252378 19 8 0 2.744604 -0.005952 -1.251637 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3713951 0.6006935 0.5332772 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 332.2582662742 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_reactants_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000082 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.157232168982E-02 A.U. after 17 cycles NFock= 16 Conv=0.28D-08 -V/T= 1.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001119866 0.008247899 0.000000117 2 6 0.001390538 -0.007528194 -0.000000401 3 6 0.004448239 -0.000409678 -0.000000462 4 6 -0.002609040 0.004980622 0.000000442 5 6 -0.002475138 -0.004963011 0.000000146 6 6 0.004317842 0.000227912 -0.000000349 7 1 -0.000151374 0.000515086 0.000000016 8 1 -0.000397291 0.000080621 0.000000043 9 1 -0.000398439 -0.000083335 0.000000038 10 1 -0.000140950 -0.000563221 0.000000013 11 16 0.112955700 -0.002744298 -0.000016882 12 6 -0.060294022 -0.048404252 0.000007686 13 1 -0.000078770 -0.001056811 0.000499814 14 1 -0.000079075 -0.001056865 -0.000499747 15 6 -0.059679100 0.050953716 0.000010042 16 1 -0.000397314 0.001322424 -0.000843247 17 1 -0.000396860 0.001322209 0.000843229 18 8 0.001432776 -0.000420373 0.001312805 19 8 0.001432413 -0.000420449 -0.001313302 ------------------------------------------------------------------- Cartesian Forces: Max 0.112955700 RMS 0.021004800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.075911611 RMS 0.010445106 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -8.03D-03 DEPred=-7.57D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 4.34D-01 DXNew= 8.4853D-01 1.3025D+00 Trust test= 1.06D+00 RLast= 4.34D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00426 0.01151 0.01394 0.01655 0.02081 Eigenvalues --- 0.02098 0.02104 0.02118 0.02136 0.02141 Eigenvalues --- 0.03205 0.04886 0.05448 0.06359 0.06407 Eigenvalues --- 0.06655 0.06846 0.07568 0.07802 0.10733 Eigenvalues --- 0.11165 0.11328 0.15979 0.16000 0.16000 Eigenvalues --- 0.16000 0.17041 0.22000 0.22793 0.24243 Eigenvalues --- 0.24699 0.32332 0.32408 0.32601 0.32602 Eigenvalues --- 0.32602 0.33765 0.34873 0.34878 0.34984 Eigenvalues --- 0.35004 0.40636 0.41637 0.44556 0.46114 Eigenvalues --- 0.46147 0.47081 0.95954 0.975441000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.73153352D-04 EMin= 4.26153175D-03 Quartic linear search produced a step of 0.07229. Iteration 1 RMS(Cart)= 0.00590884 RMS(Int)= 0.00014943 Iteration 2 RMS(Cart)= 0.00003802 RMS(Int)= 0.00014557 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014557 Iteration 1 RMS(Cart)= 0.00000360 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69868 -0.01196 -0.00117 -0.00935 -0.01049 2.68819 R2 2.64855 0.00139 0.00103 0.00361 0.00465 2.65319 R3 2.75854 -0.00027 -0.00069 0.01003 0.00935 2.76790 R4 2.64855 0.00134 0.00107 0.00345 0.00453 2.65308 R5 2.76567 -0.00056 -0.00048 0.00940 0.00894 2.77462 R6 2.64922 -0.00271 0.00013 -0.00769 -0.00757 2.64165 R7 2.05794 0.00051 0.00016 0.00144 0.00160 2.05954 R8 2.62490 0.00480 -0.00043 0.00908 0.00864 2.63354 R9 2.05803 -0.00030 0.00004 -0.00099 -0.00095 2.05709 R10 2.64894 -0.00265 0.00010 -0.00752 -0.00742 2.64153 R11 2.05817 -0.00030 0.00004 -0.00099 -0.00094 2.05723 R12 2.05787 0.00056 0.00016 0.00159 0.00174 2.05961 R13 4.15740 -0.07362 0.00000 0.00000 0.00000 4.15740 R14 4.30641 -0.07591 0.00000 0.00000 0.00000 4.30641 R15 2.69103 0.00047 -0.00157 0.00095 -0.00061 2.69041 R16 2.69103 0.00047 -0.00157 0.00095 -0.00061 2.69041 R17 2.05305 -0.00015 -0.00155 -0.00013 -0.00168 2.05137 R18 2.05306 -0.00015 -0.00155 -0.00013 -0.00168 2.05137 R19 2.04633 0.00007 -0.00171 0.00056 -0.00114 2.04519 R20 2.04634 0.00007 -0.00171 0.00056 -0.00114 2.04519 A1 2.07205 0.00249 -0.00094 0.00248 0.00154 2.07359 A2 2.16082 -0.00841 0.00540 -0.00020 0.00525 2.16607 A3 2.05032 0.00591 -0.00446 -0.00228 -0.00679 2.04353 A4 2.07290 0.00245 -0.00094 0.00213 0.00118 2.07408 A5 2.16574 -0.00884 0.00554 -0.00172 0.00388 2.16963 A6 2.04454 0.00639 -0.00460 -0.00041 -0.00506 2.03948 A7 2.12220 -0.00216 0.00184 -0.00290 -0.00105 2.12115 A8 2.08471 0.00092 -0.00087 0.00038 -0.00050 2.08421 A9 2.07628 0.00124 -0.00097 0.00252 0.00155 2.07783 A10 2.08818 -0.00027 -0.00092 0.00079 -0.00012 2.08806 A11 2.09221 -0.00015 0.00041 -0.00225 -0.00183 2.09038 A12 2.10279 0.00041 0.00050 0.00145 0.00196 2.10475 A13 2.08845 -0.00031 -0.00090 0.00059 -0.00031 2.08814 A14 2.10260 0.00044 0.00050 0.00156 0.00206 2.10466 A15 2.09213 -0.00013 0.00040 -0.00214 -0.00175 2.09038 A16 2.12259 -0.00220 0.00185 -0.00309 -0.00123 2.12136 A17 2.08338 0.00095 -0.00092 0.00054 -0.00039 2.08299 A18 2.07722 0.00126 -0.00093 0.00255 0.00161 2.07883 A19 1.50429 0.01626 0.00756 -0.00094 0.00671 1.51100 A20 1.92393 -0.00418 -0.00293 -0.00116 -0.00405 1.91988 A21 1.92392 -0.00418 -0.00293 -0.00116 -0.00405 1.91987 A22 1.92835 -0.00448 -0.00228 -0.00712 -0.00933 1.91903 A23 1.92836 -0.00448 -0.00228 -0.00713 -0.00933 1.91903 A24 2.14836 0.00440 0.00369 0.01263 0.01619 2.16455 A25 1.81361 0.00035 -0.00945 0.00189 -0.00766 1.80595 A26 2.02588 -0.00013 0.00253 -0.00201 0.00002 2.02590 A27 2.02588 -0.00013 0.00253 -0.00201 0.00002 2.02590 A28 1.81387 -0.00048 -0.00121 -0.00462 -0.00584 1.80803 A29 1.81386 -0.00048 -0.00121 -0.00462 -0.00584 1.80802 A30 1.93795 0.00072 0.00546 0.00962 0.01488 1.95283 A31 1.78032 0.00063 -0.00904 0.00096 -0.00819 1.77214 A32 2.03976 -0.00009 0.00304 -0.00067 0.00165 2.04141 A33 2.03976 -0.00009 0.00304 -0.00067 0.00164 2.04141 A34 1.80619 -0.00086 -0.00263 -0.00841 -0.01099 1.79520 A35 1.80619 -0.00086 -0.00263 -0.00841 -0.01099 1.79521 A36 1.94723 0.00094 0.00592 0.01265 0.01816 1.96538 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00003 D10 1.95522 -0.00068 -0.00762 -0.00980 -0.01763 1.93759 D11 -1.95526 0.00068 0.00761 0.00978 0.01761 -1.93765 D12 3.14157 0.00000 0.00000 -0.00001 -0.00001 3.14156 D13 -1.18637 -0.00068 -0.00762 -0.00980 -0.01763 -1.20400 D14 1.18633 0.00068 0.00761 0.00979 0.01761 1.20394 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00003 0.00000 0.00000 0.00000 0.00000 0.00004 D20 1.97936 -0.00042 -0.00644 -0.00536 -0.01192 1.96744 D21 -1.97929 0.00042 0.00644 0.00537 0.01193 -1.96736 D22 -3.14156 0.00000 0.00000 0.00001 0.00001 -3.14155 D23 -1.16223 -0.00042 -0.00643 -0.00536 -0.01192 -1.17415 D24 1.16230 0.00042 0.00644 0.00537 0.01193 1.17423 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 -0.00004 D38 -2.12703 0.00021 0.00254 0.00347 0.00589 -2.12114 D39 2.12696 -0.00021 -0.00254 -0.00348 -0.00590 2.12106 D40 1.92757 0.00093 0.00032 -0.00804 -0.00777 1.91979 D41 -0.19943 0.00114 0.00286 -0.00456 -0.00188 -0.20131 D42 -2.22863 0.00073 -0.00222 -0.01151 -0.01366 -2.24229 D43 -1.92763 -0.00093 -0.00032 0.00803 0.00776 -1.91987 D44 2.22856 -0.00073 0.00222 0.01150 0.01365 2.24221 D45 0.19936 -0.00114 -0.00286 0.00455 0.00187 0.20122 D46 0.00003 0.00000 0.00000 0.00001 0.00001 0.00004 D47 -2.12487 0.00018 0.00222 0.00370 0.00577 -2.11910 D48 2.12492 -0.00018 -0.00222 -0.00368 -0.00575 2.11917 D49 -1.92313 -0.00131 0.00037 0.00208 0.00249 -1.92065 D50 2.23516 -0.00113 0.00259 0.00577 0.00825 2.24340 D51 0.20176 -0.00149 -0.00185 -0.00161 -0.00327 0.19849 D52 1.92319 0.00131 -0.00037 -0.00206 -0.00247 1.92072 D53 -0.20171 0.00149 0.00185 0.00163 0.00329 -0.19842 D54 -2.23511 0.00113 -0.00259 -0.00575 -0.00823 -2.24334 Item Value Threshold Converged? Maximum Force 0.003952 0.000450 NO RMS Force 0.000962 0.000300 NO Maximum Displacement 0.028375 0.001800 NO RMS Displacement 0.005911 0.001200 NO Predicted change in Energy=-2.179855D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.078549 0.628066 -0.000038 2 6 0 2.075549 2.050593 -0.000002 3 6 0 3.303983 2.730313 -0.000118 4 6 0 4.520530 2.041729 -0.000271 5 6 0 4.523605 0.648122 -0.000309 6 6 0 3.310226 -0.045891 -0.000192 7 1 0 3.312730 3.820138 -0.000089 8 1 0 5.456342 2.597811 -0.000359 9 1 0 5.461974 0.096220 -0.000429 10 1 0 3.322776 -1.135718 -0.000222 11 16 0 -0.765204 1.393978 0.000372 12 6 0 0.861026 2.875658 0.000151 13 1 0 0.678103 3.455355 0.899533 14 1 0 0.677866 3.455338 -0.899193 15 6 0 0.867513 -0.195803 0.000078 16 1 0 0.656246 -0.757833 -0.900362 17 1 0 0.656485 -0.757924 0.900518 18 8 0 -1.433107 1.404193 1.257646 19 8 0 -1.433496 1.404258 -1.256695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422531 0.000000 3 C 2.433338 1.403948 0.000000 4 C 2.821651 2.444997 1.397903 0.000000 5 C 2.445138 2.821330 2.413088 1.393611 0.000000 6 C 1.404010 2.433038 2.776210 2.413088 1.397835 7 H 3.422357 2.159145 1.089860 2.149771 3.395276 8 H 3.910164 3.424794 2.156434 1.088565 2.161316 9 H 3.424971 3.909917 3.405197 2.161325 1.088638 10 H 2.158479 3.421718 3.866077 3.395702 2.150367 11 S 2.945090 2.915651 4.282999 5.325276 5.341143 12 C 2.556176 1.468263 2.447277 3.753319 4.286770 13 H 3.280860 2.176091 2.868851 4.191924 4.845426 14 H 3.280833 2.176090 2.868883 4.191946 4.845427 15 C 1.464707 2.550617 3.807695 4.283816 3.752228 16 H 2.180423 3.272969 4.470807 4.855965 4.212276 17 H 2.180421 3.272988 4.470816 4.855958 4.212253 18 O 3.809970 3.782879 5.077458 6.118381 6.134860 19 O 3.810003 3.782912 5.077511 6.118447 6.134925 6 7 8 9 10 6 C 0.000000 7 H 3.866029 0.000000 8 H 3.405140 2.467621 0.000000 9 H 2.156436 4.299629 2.501598 0.000000 10 H 1.089900 4.955866 4.300157 2.468571 0.000000 11 S 4.322309 4.745082 6.336944 6.360969 4.807385 12 C 3.812352 2.627336 4.603708 5.375314 4.706522 13 H 4.471722 2.807783 4.937283 5.914317 5.374179 14 H 4.471703 2.807842 4.937316 5.914317 5.374151 15 C 2.447309 4.701794 5.372303 4.603732 2.629022 16 H 2.891500 5.368912 5.925477 4.963296 2.839617 17 H 2.891472 5.368928 5.925469 4.963265 2.839572 18 O 5.117040 5.471897 7.104351 7.129915 5.536407 19 O 5.117092 5.471947 7.104423 7.129985 5.536454 11 12 13 14 15 11 S 0.000000 12 C 2.200000 0.000000 13 H 2.672246 1.085540 0.000000 14 H 2.672241 1.085540 1.798726 0.000000 15 C 2.278853 3.071468 3.765082 3.765035 0.000000 16 H 2.731691 3.749015 4.581599 4.213227 1.082268 17 H 2.731693 3.749056 4.213334 4.581594 1.082269 18 O 1.423705 3.001591 2.965251 3.649021 3.071533 19 O 1.423705 3.001585 3.648996 2.965231 3.071534 16 17 18 19 16 H 0.000000 17 H 1.800880 0.000000 18 O 3.700912 3.027983 0.000000 19 O 3.027976 3.700895 2.514341 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 -0.789830 0.724085 -0.000138 2 6 0 -0.767219 -0.698266 -0.000101 3 6 0 -1.986167 -1.394855 -0.000217 4 6 0 -3.212090 -0.723108 -0.000370 5 6 0 -3.234376 0.670325 -0.000408 6 6 0 -2.030680 1.380999 -0.000292 7 1 0 -1.979890 -2.484697 -0.000188 8 1 0 -4.140149 -1.292037 -0.000459 9 1 0 -4.180265 1.209239 -0.000528 10 1 0 -2.058252 2.470550 -0.000322 11 16 0 2.064212 -0.002553 0.000272 12 6 0 0.458561 -1.506510 0.000052 13 1 0 0.649458 -2.083629 0.899433 14 1 0 0.649695 -2.083610 -0.899292 15 6 0 0.409734 1.564570 -0.000021 16 1 0 0.613233 2.129459 -0.900461 17 1 0 0.612994 2.129547 0.900419 18 8 0 2.732192 -0.003560 1.257547 19 8 0 2.732582 -0.003619 -1.256795 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3627179 0.6028601 0.5350463 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 332.3802610178 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_reactants_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000001 0.000210 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.185171956269E-02 A.U. after 16 cycles NFock= 15 Conv=0.68D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001367973 0.003313281 0.000000188 2 6 -0.001075587 -0.003250522 -0.000000065 3 6 0.002863164 0.000415191 -0.000000208 4 6 -0.001234634 0.002084653 0.000000209 5 6 -0.001192985 -0.002098088 0.000000064 6 6 0.002861839 -0.000490431 -0.000000192 7 1 -0.000330174 0.000143726 0.000000018 8 1 0.000110913 -0.000313043 -0.000000035 9 1 0.000100829 0.000318376 0.000000002 10 1 -0.000327473 -0.000150491 0.000000043 11 16 0.113542477 -0.003393124 -0.000017714 12 6 -0.057982241 -0.051923100 0.000007784 13 1 0.000286122 -0.000413146 0.000199366 14 1 0.000285952 -0.000413315 -0.000199431 15 6 -0.057638885 0.055151177 0.000010285 16 1 0.000263207 0.000574300 -0.000264714 17 1 0.000263464 0.000574035 0.000264556 18 8 0.000286106 -0.000064704 0.000783423 19 8 0.000285880 -0.000064773 -0.000783578 ------------------------------------------------------------------- Cartesian Forces: Max 0.113542477 RMS 0.021101975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.075105198 RMS 0.010314655 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 Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 DE= -2.79D-04 DEPred=-2.18D-04 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 6.92D-02 DXNew= 1.4270D+00 2.0754D-01 Trust test= 1.28D+00 RLast= 6.92D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00426 0.01156 0.01394 0.01657 0.02081 Eigenvalues --- 0.02099 0.02104 0.02118 0.02136 0.02141 Eigenvalues --- 0.03250 0.04079 0.05558 0.06353 0.06443 Eigenvalues --- 0.06617 0.06803 0.07563 0.08065 0.09893 Eigenvalues --- 0.11139 0.11304 0.15937 0.16000 0.16000 Eigenvalues --- 0.16278 0.17825 0.22000 0.22516 0.24258 Eigenvalues --- 0.24696 0.32089 0.32424 0.32601 0.32602 Eigenvalues --- 0.32602 0.34771 0.34873 0.34935 0.34984 Eigenvalues --- 0.35964 0.36917 0.41638 0.42156 0.45329 Eigenvalues --- 0.46117 0.47556 0.95977 0.975441000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 4 3 RFO step: Lambda=-4.15246836D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.36823 -0.36823 Iteration 1 RMS(Cart)= 0.00317084 RMS(Int)= 0.00001354 Iteration 2 RMS(Cart)= 0.00000852 RMS(Int)= 0.00001080 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001080 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68819 -0.01034 -0.00386 -0.00567 -0.00953 2.67867 R2 2.65319 0.00129 0.00171 0.00407 0.00578 2.65898 R3 2.76790 -0.00386 0.00344 -0.00311 0.00033 2.76823 R4 2.65308 0.00124 0.00167 0.00396 0.00563 2.65871 R5 2.77462 -0.00379 0.00329 -0.00207 0.00122 2.77584 R6 2.64165 -0.00069 -0.00279 -0.00188 -0.00467 2.63699 R7 2.05954 0.00014 0.00059 0.00019 0.00078 2.06032 R8 2.63354 0.00233 0.00318 0.00215 0.00533 2.63888 R9 2.05709 -0.00006 -0.00035 -0.00007 -0.00042 2.05667 R10 2.64153 -0.00068 -0.00273 -0.00192 -0.00465 2.63688 R11 2.05723 -0.00007 -0.00035 -0.00011 -0.00045 2.05677 R12 2.05961 0.00015 0.00064 0.00018 0.00083 2.06044 R13 4.15740 -0.07302 0.00000 0.00000 0.00000 4.15740 R14 4.30641 -0.07511 0.00000 0.00000 0.00000 4.30641 R15 2.69041 0.00056 -0.00023 0.00061 0.00038 2.69080 R16 2.69041 0.00056 -0.00023 0.00061 0.00038 2.69080 R17 2.05137 -0.00010 -0.00062 -0.00042 -0.00104 2.05033 R18 2.05137 -0.00010 -0.00062 -0.00042 -0.00104 2.05033 R19 2.04519 -0.00013 -0.00042 -0.00070 -0.00113 2.04407 R20 2.04519 -0.00013 -0.00042 -0.00070 -0.00113 2.04407 A1 2.07359 0.00215 0.00057 0.00101 0.00157 2.07516 A2 2.16607 -0.00855 0.00193 -0.00067 0.00128 2.16735 A3 2.04353 0.00641 -0.00250 -0.00034 -0.00285 2.04068 A4 2.07408 0.00216 0.00043 0.00082 0.00125 2.07533 A5 2.16963 -0.00879 0.00143 -0.00085 0.00059 2.17022 A6 2.03948 0.00663 -0.00186 0.00002 -0.00185 2.03764 A7 2.12115 -0.00198 -0.00039 -0.00136 -0.00174 2.11940 A8 2.08421 0.00065 -0.00018 -0.00195 -0.00213 2.08208 A9 2.07783 0.00133 0.00057 0.00331 0.00387 2.08170 A10 2.08806 -0.00016 -0.00004 0.00052 0.00048 2.08854 A11 2.09038 0.00042 -0.00068 0.00294 0.00226 2.09264 A12 2.10475 -0.00025 0.00072 -0.00346 -0.00274 2.10201 A13 2.08814 -0.00018 -0.00012 0.00043 0.00032 2.08846 A14 2.10466 -0.00025 0.00076 -0.00342 -0.00266 2.10200 A15 2.09038 0.00042 -0.00064 0.00299 0.00234 2.09272 A16 2.12136 -0.00199 -0.00045 -0.00143 -0.00188 2.11948 A17 2.08299 0.00065 -0.00014 -0.00190 -0.00205 2.08094 A18 2.07883 0.00133 0.00059 0.00334 0.00393 2.08276 A19 1.51100 0.01532 0.00247 -0.00388 -0.00142 1.50958 A20 1.91988 -0.00366 -0.00149 -0.00060 -0.00209 1.91778 A21 1.91987 -0.00366 -0.00149 -0.00060 -0.00209 1.91778 A22 1.91903 -0.00373 -0.00343 -0.00045 -0.00389 1.91513 A23 1.91903 -0.00373 -0.00344 -0.00045 -0.00389 1.91513 A24 2.16455 0.00314 0.00596 0.00349 0.00944 2.17399 A25 1.80595 0.00081 -0.00282 0.00266 -0.00017 1.80578 A26 2.02590 -0.00035 0.00001 -0.00339 -0.00341 2.02249 A27 2.02590 -0.00035 0.00001 -0.00339 -0.00341 2.02249 A28 1.80803 -0.00023 -0.00215 0.00072 -0.00144 1.80658 A29 1.80802 -0.00023 -0.00215 0.00072 -0.00145 1.80658 A30 1.95283 0.00042 0.00548 0.00371 0.00918 1.96201 A31 1.77214 0.00120 -0.00301 0.00274 -0.00029 1.77185 A32 2.04141 -0.00041 0.00061 -0.00352 -0.00297 2.03844 A33 2.04141 -0.00041 0.00061 -0.00352 -0.00297 2.03843 A34 1.79520 -0.00044 -0.00405 0.00003 -0.00403 1.79117 A35 1.79521 -0.00044 -0.00405 0.00003 -0.00403 1.79118 A36 1.96538 0.00057 0.00669 0.00504 0.01169 1.97707 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00004 D10 1.93759 0.00005 -0.00649 0.00027 -0.00623 1.93136 D11 -1.93765 -0.00005 0.00648 -0.00029 0.00620 -1.93145 D12 3.14156 0.00000 0.00000 -0.00001 -0.00001 3.14155 D13 -1.20400 0.00005 -0.00649 0.00027 -0.00623 -1.21023 D14 1.20394 -0.00005 0.00648 -0.00029 0.00620 1.21014 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00004 0.00000 0.00000 0.00001 0.00001 0.00005 D20 1.96744 0.00007 -0.00439 0.00098 -0.00341 1.96403 D21 -1.96736 -0.00007 0.00439 -0.00096 0.00343 -1.96393 D22 -3.14155 0.00000 0.00000 0.00001 0.00001 -3.14154 D23 -1.17415 0.00007 -0.00439 0.00098 -0.00341 -1.17756 D24 1.17423 -0.00007 0.00439 -0.00096 0.00343 1.17767 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 -0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00005 D38 -2.12114 0.00014 0.00217 0.00232 0.00448 -2.11666 D39 2.12106 -0.00014 -0.00217 -0.00233 -0.00450 2.11656 D40 1.91979 0.00137 -0.00286 -0.00195 -0.00481 1.91498 D41 -0.20131 0.00151 -0.00069 0.00037 -0.00032 -0.20163 D42 -2.24229 0.00123 -0.00503 -0.00428 -0.00930 -2.25159 D43 -1.91987 -0.00137 0.00286 0.00194 0.00479 -1.91508 D44 2.24221 -0.00123 0.00503 0.00426 0.00928 2.25149 D45 0.20122 -0.00151 0.00069 -0.00039 0.00031 0.20153 D46 0.00004 0.00000 0.00000 0.00001 0.00001 0.00005 D47 -2.11910 0.00014 0.00212 0.00277 0.00489 -2.11421 D48 2.11917 -0.00014 -0.00212 -0.00275 -0.00486 2.11431 D49 -1.92065 -0.00143 0.00092 0.00210 0.00302 -1.91763 D50 2.24340 -0.00128 0.00304 0.00486 0.00789 2.25129 D51 0.19849 -0.00157 -0.00121 -0.00066 -0.00186 0.19663 D52 1.92072 0.00143 -0.00091 -0.00208 -0.00299 1.91773 D53 -0.19842 0.00157 0.00121 0.00068 0.00189 -0.19654 D54 -2.24334 0.00128 -0.00303 -0.00484 -0.00786 -2.25120 Item Value Threshold Converged? Maximum Force 0.002399 0.000450 NO RMS Force 0.000452 0.000300 NO Maximum Displacement 0.013622 0.001800 NO RMS Displacement 0.003172 0.001200 NO Predicted change in Energy=-5.830265D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.077681 0.630934 -0.000042 2 6 0 2.074807 2.048422 -0.000006 3 6 0 3.305049 2.731025 -0.000118 4 6 0 4.519053 2.042964 -0.000266 5 6 0 4.522007 0.646534 -0.000302 6 6 0 3.310921 -0.046533 -0.000190 7 1 0 3.310200 3.821286 -0.000091 8 1 0 5.456247 2.596280 -0.000352 9 1 0 5.461583 0.097165 -0.000417 10 1 0 3.319440 -1.136837 -0.000218 11 16 0 -0.766675 1.393817 0.000382 12 6 0 0.860308 2.874669 0.000144 13 1 0 0.679240 3.450299 0.901846 14 1 0 0.678995 3.450269 -0.901528 15 6 0 0.867485 -0.194481 0.000069 16 1 0 0.656506 -0.750625 -0.903373 17 1 0 0.656751 -0.750737 0.903500 18 8 0 -1.428743 1.402044 1.260981 19 8 0 -1.429159 1.402108 -1.259999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417490 0.000000 3 C 2.432450 1.406926 0.000000 4 C 2.820306 2.444252 1.395433 0.000000 5 C 2.444376 2.820297 2.413729 1.396433 0.000000 6 C 1.407070 2.432450 2.777564 2.413624 1.395374 7 H 3.420153 2.160843 1.090274 2.150292 3.398166 8 H 3.908618 3.425534 2.155414 1.088343 2.162017 9 H 3.425742 3.908664 3.404094 2.162058 1.088398 10 H 2.160319 3.419793 3.867888 3.398559 2.150948 11 S 2.944885 2.915910 4.285681 5.325441 5.341216 12 C 2.552713 1.468909 2.448957 3.752086 4.286330 13 H 3.273814 2.173984 2.868060 4.187907 4.841676 14 H 3.273782 2.173985 2.868102 4.187938 4.841681 15 C 1.464884 2.547203 3.807927 4.282536 3.750045 16 H 2.178176 3.265320 4.466826 4.851702 4.208288 17 H 2.178175 3.265348 4.466841 4.851694 4.208257 18 O 3.805233 3.779254 5.075958 6.113739 6.129686 19 O 3.805276 3.779297 5.076027 6.113825 6.129772 6 7 8 9 10 6 C 0.000000 7 H 3.867819 0.000000 8 H 3.403951 2.471065 0.000000 9 H 2.155457 4.300875 2.499120 0.000000 10 H 1.090337 4.958131 4.301407 2.472153 0.000000 11 S 4.324512 4.744841 6.338035 6.361801 4.806302 12 C 3.812995 2.626414 4.604363 5.374594 4.705264 13 H 4.468473 2.805899 4.935900 5.910025 5.369003 14 H 4.468453 2.805972 4.935945 5.910030 5.368971 15 C 2.447912 4.700345 5.370763 4.603347 2.626808 16 H 2.890918 5.362870 5.920704 4.962141 2.838321 17 H 2.890879 5.362896 5.920696 4.962098 2.838255 18 O 5.114034 5.468145 7.100722 7.125337 5.530079 19 O 5.114103 5.468210 7.100816 7.125430 5.530143 11 12 13 14 15 11 S 0.000000 12 C 2.200000 0.000000 13 H 2.670661 1.084989 0.000000 14 H 2.670656 1.084990 1.803374 0.000000 15 C 2.278853 3.069159 3.759397 3.759337 0.000000 16 H 2.727792 3.741742 4.572428 4.200955 1.081673 17 H 2.727796 3.741798 4.201096 4.572425 1.081673 18 O 1.423908 2.999682 2.961067 3.648868 3.067809 19 O 1.423908 2.999676 3.648837 2.961044 3.067808 16 17 18 19 16 H 0.000000 17 H 1.806874 0.000000 18 O 3.696847 3.018533 0.000000 19 O 3.018516 3.696822 2.520981 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 -0.788473 0.721136 -0.000145 2 6 0 -0.766475 -0.696184 -0.000109 3 6 0 -1.987395 -1.395323 -0.000221 4 6 0 -3.210572 -0.723705 -0.000369 5 6 0 -3.232366 0.672558 -0.000405 6 6 0 -2.030742 1.381902 -0.000293 7 1 0 -1.977834 -2.485555 -0.000194 8 1 0 -4.140215 -1.289616 -0.000455 9 1 0 -4.179270 1.209199 -0.000520 10 1 0 -2.053971 2.471992 -0.000321 11 16 0 2.065917 -0.003300 0.000279 12 6 0 0.459062 -1.505970 0.000041 13 1 0 0.647880 -2.079104 0.901743 14 1 0 0.648124 -2.079071 -0.901631 15 6 0 0.410476 1.562805 -0.000034 16 1 0 0.613931 2.121744 -0.903476 17 1 0 0.613685 2.121853 0.903397 18 8 0 2.728035 -0.002594 1.260878 19 8 0 2.728453 -0.002652 -1.260102 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3615262 0.6032094 0.5355855 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 332.4439020371 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_reactants_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000001 0.000064 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.192150028903E-02 A.U. after 13 cycles NFock= 12 Conv=0.46D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000494842 0.000504388 -0.000000043 2 6 -0.000549019 -0.000491117 -0.000000085 3 6 0.001598395 0.000302364 -0.000000023 4 6 -0.000801634 0.001037529 0.000000121 5 6 -0.000798543 -0.001046485 0.000000047 6 6 0.001661983 -0.000296674 -0.000000028 7 1 -0.000220035 -0.000151076 0.000000009 8 1 0.000187752 -0.000216668 -0.000000038 9 1 0.000183067 0.000222118 -0.000000009 10 1 -0.000223486 0.000160237 0.000000034 11 16 0.114234758 -0.003565396 -0.000019053 12 6 -0.057403160 -0.052381981 0.000008394 13 1 0.000097783 0.000075869 0.000092788 14 1 0.000097624 0.000075614 -0.000092900 15 6 -0.057519679 0.055784131 0.000010992 16 1 0.000149175 -0.000066452 -0.000088201 17 1 0.000149388 -0.000066778 0.000088017 18 8 -0.000174760 0.000060223 0.000031262 19 8 -0.000174767 0.000060155 -0.000031286 ------------------------------------------------------------------- Cartesian Forces: Max 0.114234758 RMS 0.021164419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.074577060 RMS 0.010239724 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 2 3 4 5 DE= -6.98D-05 DEPred=-5.83D-05 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 3.76D-02 DXNew= 1.4270D+00 1.1270D-01 Trust test= 1.20D+00 RLast= 3.76D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00426 0.01157 0.01394 0.01658 0.02081 Eigenvalues --- 0.02099 0.02104 0.02118 0.02136 0.02141 Eigenvalues --- 0.03258 0.04303 0.05591 0.06368 0.06454 Eigenvalues --- 0.06611 0.06806 0.07554 0.07685 0.09941 Eigenvalues --- 0.11150 0.11296 0.15435 0.16000 0.16000 Eigenvalues --- 0.16090 0.16742 0.22000 0.22283 0.24267 Eigenvalues --- 0.24718 0.30934 0.32435 0.32601 0.32602 Eigenvalues --- 0.32603 0.32935 0.34873 0.34904 0.34984 Eigenvalues --- 0.35110 0.36810 0.41640 0.42197 0.45347 Eigenvalues --- 0.46119 0.47835 0.95716 0.975441000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 3 RFO step: Lambda=-3.73460768D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.36608 -0.45669 0.09061 Iteration 1 RMS(Cart)= 0.00136573 RMS(Int)= 0.00000390 Iteration 2 RMS(Cart)= 0.00000170 RMS(Int)= 0.00000359 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000359 Iteration 1 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67867 -0.00819 -0.00254 0.00028 -0.00225 2.67641 R2 2.65898 0.00043 0.00170 0.00160 0.00329 2.66227 R3 2.76823 -0.00363 -0.00073 0.00201 0.00128 2.76951 R4 2.65871 0.00038 0.00165 0.00148 0.00313 2.66183 R5 2.77584 -0.00390 -0.00036 0.00127 0.00091 2.77675 R6 2.63699 -0.00017 -0.00102 -0.00180 -0.00282 2.63416 R7 2.06032 -0.00015 0.00014 -0.00057 -0.00043 2.05989 R8 2.63888 0.00156 0.00117 0.00158 0.00274 2.64162 R9 2.05667 0.00005 -0.00007 0.00016 0.00009 2.05677 R10 2.63688 -0.00016 -0.00103 -0.00178 -0.00281 2.63406 R11 2.05677 0.00005 -0.00008 0.00015 0.00007 2.05684 R12 2.06044 -0.00016 0.00014 -0.00060 -0.00046 2.05998 R13 4.15740 -0.07260 0.00000 0.00000 0.00000 4.15740 R14 4.30641 -0.07458 0.00000 0.00000 0.00000 4.30641 R15 2.69080 0.00011 0.00020 0.00010 0.00030 2.69109 R16 2.69080 0.00011 0.00020 0.00010 0.00030 2.69109 R17 2.05033 0.00010 -0.00023 0.00056 0.00033 2.05067 R18 2.05033 0.00010 -0.00023 0.00056 0.00033 2.05067 R19 2.04407 0.00008 -0.00031 0.00058 0.00027 2.04434 R20 2.04407 0.00008 -0.00031 0.00058 0.00027 2.04434 A1 2.07516 0.00184 0.00044 0.00000 0.00044 2.07560 A2 2.16735 -0.00860 -0.00001 -0.00100 -0.00100 2.16635 A3 2.04068 0.00676 -0.00043 0.00100 0.00056 2.04124 A4 2.07533 0.00194 0.00035 0.00018 0.00053 2.07586 A5 2.17022 -0.00872 -0.00013 -0.00086 -0.00099 2.16923 A6 2.03764 0.00679 -0.00022 0.00068 0.00046 2.03809 A7 2.11940 -0.00181 -0.00054 -0.00063 -0.00117 2.11823 A8 2.08208 0.00068 -0.00073 -0.00092 -0.00165 2.08043 A9 2.08170 0.00113 0.00128 0.00155 0.00283 2.08453 A10 2.08854 -0.00009 0.00019 0.00051 0.00070 2.08923 A11 2.09264 0.00034 0.00099 0.00122 0.00222 2.09486 A12 2.10201 -0.00024 -0.00118 -0.00173 -0.00291 2.09910 A13 2.08846 -0.00008 0.00015 0.00054 0.00068 2.08914 A14 2.10200 -0.00025 -0.00116 -0.00176 -0.00293 2.09908 A15 2.09272 0.00033 0.00102 0.00123 0.00224 2.09496 A16 2.11948 -0.00179 -0.00058 -0.00060 -0.00118 2.11830 A17 2.08094 0.00067 -0.00071 -0.00096 -0.00167 2.07927 A18 2.08276 0.00112 0.00129 0.00156 0.00285 2.08561 A19 1.50958 0.01582 -0.00113 -0.00066 -0.00181 1.50777 A20 1.91778 -0.00357 -0.00040 0.00032 -0.00008 1.91771 A21 1.91778 -0.00357 -0.00040 0.00032 -0.00008 1.91770 A22 1.91513 -0.00355 -0.00058 0.00108 0.00050 1.91563 A23 1.91513 -0.00355 -0.00058 0.00107 0.00050 1.91563 A24 2.17399 0.00257 0.00199 -0.00171 0.00028 2.17427 A25 1.80578 0.00058 0.00063 0.00134 0.00198 1.80777 A26 2.02249 -0.00018 -0.00125 -0.00039 -0.00164 2.02085 A27 2.02249 -0.00018 -0.00125 -0.00039 -0.00164 2.02085 A28 1.80658 -0.00012 0.00000 0.00032 0.00033 1.80691 A29 1.80658 -0.00012 0.00000 0.00032 0.00032 1.80690 A30 1.96201 0.00008 0.00201 -0.00072 0.00129 1.96330 A31 1.77185 0.00092 0.00064 0.00118 0.00182 1.77366 A32 2.03844 -0.00025 -0.00124 -0.00061 -0.00183 2.03660 A33 2.03843 -0.00025 -0.00124 -0.00061 -0.00183 2.03660 A34 1.79117 -0.00021 -0.00048 0.00080 0.00032 1.79149 A35 1.79118 -0.00021 -0.00048 0.00080 0.00032 1.79150 A36 1.97707 0.00014 0.00263 -0.00070 0.00194 1.97902 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00004 0.00000 0.00000 -0.00001 -0.00002 -0.00006 D10 1.93136 0.00022 -0.00068 0.00142 0.00074 1.93210 D11 -1.93145 -0.00022 0.00067 -0.00144 -0.00077 -1.93222 D12 3.14155 0.00000 0.00000 -0.00001 -0.00002 3.14153 D13 -1.21023 0.00022 -0.00068 0.00142 0.00074 -1.20950 D14 1.21014 -0.00022 0.00067 -0.00144 -0.00077 1.20937 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00005 0.00000 0.00000 0.00001 0.00001 0.00006 D20 1.96403 0.00014 -0.00017 0.00106 0.00089 1.96492 D21 -1.96393 -0.00014 0.00018 -0.00103 -0.00086 -1.96479 D22 -3.14154 0.00000 0.00000 0.00001 0.00001 -3.14153 D23 -1.17756 0.00014 -0.00017 0.00106 0.00089 -1.17667 D24 1.17767 -0.00014 0.00018 -0.00103 -0.00086 1.17681 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 -0.00005 0.00000 0.00000 -0.00001 -0.00002 -0.00007 D38 -2.11666 0.00000 0.00111 -0.00028 0.00082 -2.11584 D39 2.11656 0.00000 -0.00111 0.00026 -0.00086 2.11570 D40 1.91498 0.00172 -0.00106 0.00092 -0.00014 1.91484 D41 -0.20163 0.00171 0.00005 0.00064 0.00070 -0.20094 D42 -2.25159 0.00172 -0.00217 0.00119 -0.00098 -2.25258 D43 -1.91508 -0.00172 0.00105 -0.00094 0.00011 -1.91497 D44 2.25149 -0.00172 0.00216 -0.00121 0.00095 2.25245 D45 0.20153 -0.00171 -0.00006 -0.00067 -0.00073 0.20081 D46 0.00005 0.00000 0.00000 0.00001 0.00002 0.00007 D47 -2.11421 0.00000 0.00127 -0.00007 0.00120 -2.11301 D48 2.11431 0.00000 -0.00126 0.00010 -0.00116 2.11315 D49 -1.91763 -0.00166 0.00088 -0.00016 0.00071 -1.91692 D50 2.25129 -0.00166 0.00214 -0.00025 0.00189 2.25319 D51 0.19663 -0.00165 -0.00038 -0.00008 -0.00046 0.19617 D52 1.91773 0.00166 -0.00087 0.00019 -0.00068 1.91704 D53 -0.19654 0.00165 0.00039 0.00010 0.00050 -0.19604 D54 -2.25120 0.00166 -0.00213 0.00027 -0.00186 -2.25306 Item Value Threshold Converged? Maximum Force 0.000892 0.000450 NO RMS Force 0.000196 0.000300 YES Maximum Displacement 0.004146 0.001800 NO RMS Displacement 0.001366 0.001200 NO Predicted change in Energy=-1.023193D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.078186 0.631410 -0.000047 2 6 0 2.075284 2.047704 -0.000012 3 6 0 3.306594 2.731793 -0.000118 4 6 0 4.518873 2.043719 -0.000259 5 6 0 4.521938 0.645837 -0.000294 6 6 0 3.312671 -0.047409 -0.000188 7 1 0 3.309336 3.821835 -0.000091 8 1 0 5.457676 2.594400 -0.000342 9 1 0 5.463192 0.099273 -0.000404 10 1 0 3.318912 -1.137487 -0.000215 11 16 0 -0.768869 1.393724 0.000395 12 6 0 0.859551 2.872996 0.000134 13 1 0 0.679808 3.448545 0.902365 14 1 0 0.679555 3.448493 -0.902081 15 6 0 0.866622 -0.193204 0.000058 16 1 0 0.657091 -0.749029 -0.904089 17 1 0 0.657343 -0.749165 0.904180 18 8 0 -1.430809 1.402552 1.261236 19 8 0 -1.431259 1.402615 -1.260209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416297 0.000000 3 C 2.433227 1.408581 0.000000 4 C 2.819853 2.443592 1.393939 0.000000 5 C 2.443795 2.819814 2.414182 1.397886 0.000000 6 C 1.408811 2.433234 2.779209 2.414072 1.393886 7 H 3.419728 2.161116 1.090045 2.150506 3.399613 8 H 3.908233 3.426288 2.155465 1.088393 2.161598 9 H 3.426578 3.908235 3.403098 2.161621 1.088435 10 H 2.160647 3.419364 3.869299 3.399997 2.151166 11 S 2.947345 2.918373 4.289502 5.327543 5.343405 12 C 2.551427 1.469393 2.451114 3.752111 4.286411 13 H 3.272011 2.173475 2.868486 4.186489 4.840654 14 H 3.271970 2.173476 2.868541 4.186530 4.840662 15 C 1.465563 2.546082 3.809078 4.282846 3.750377 16 H 2.177708 3.263486 4.466895 4.850743 4.207082 17 H 2.177707 3.263525 4.466918 4.850735 4.207041 18 O 3.807695 3.781488 5.079457 6.115650 6.131825 19 O 3.807752 3.781545 5.079547 6.115764 6.131938 6 7 8 9 10 6 C 0.000000 7 H 3.869245 0.000000 8 H 3.402970 2.474260 0.000000 9 H 2.155518 4.300763 2.495133 0.000000 10 H 1.090095 4.959331 4.301313 2.475381 0.000000 11 S 4.328491 4.746312 6.341253 6.365076 4.808012 12 C 3.813996 2.627116 4.606557 5.374667 4.704512 13 H 4.468587 2.805029 4.936847 5.908754 5.367607 14 H 4.468562 2.805123 4.936906 5.908763 5.367567 15 C 2.450391 4.699722 5.371082 4.605866 2.627812 16 H 2.891611 5.361381 5.919535 4.963353 2.837812 17 H 2.891558 5.361418 5.919525 4.963295 2.837723 18 O 5.118025 5.469263 7.103752 7.128641 5.531989 19 O 5.118115 5.469348 7.103875 7.128764 5.532073 11 12 13 14 15 11 S 0.000000 12 C 2.200000 0.000000 13 H 2.671050 1.085166 0.000000 14 H 2.671043 1.085166 1.804446 0.000000 15 C 2.278853 3.066208 3.756514 3.756435 0.000000 16 H 2.728157 3.738673 4.569838 4.197582 1.081816 17 H 2.728164 3.738749 4.197771 4.569836 1.081816 18 O 1.424065 2.999722 2.961347 3.649582 3.068419 19 O 1.424066 2.999716 3.649543 2.961319 3.068415 16 17 18 19 16 H 0.000000 17 H 1.808269 0.000000 18 O 3.698278 3.019562 0.000000 19 O 3.019537 3.698243 2.521445 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 -0.789579 0.720629 -0.000155 2 6 0 -0.767493 -0.695496 -0.000120 3 6 0 -1.989423 -1.396201 -0.000226 4 6 0 -3.210912 -0.724612 -0.000367 5 6 0 -3.232912 0.673101 -0.000402 6 6 0 -2.033147 1.382664 -0.000295 7 1 0 -1.977398 -2.486180 -0.000199 8 1 0 -4.142168 -1.287960 -0.000449 9 1 0 -4.181483 1.206864 -0.000512 10 1 0 -2.054153 2.472557 -0.000323 11 16 0 2.067541 -0.003048 0.000287 12 6 0 0.459308 -1.504244 0.000026 13 1 0 0.646831 -2.077305 0.902257 14 1 0 0.647083 -2.077250 -0.902189 15 6 0 0.410703 1.561580 -0.000050 16 1 0 0.612686 2.120192 -0.904197 17 1 0 0.612431 2.120325 0.904072 18 8 0 2.729539 -0.002909 1.261128 19 8 0 2.729991 -0.002966 -1.260317 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3621721 0.6025924 0.5351585 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 332.4004370311 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_reactants_pm6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.193466264164E-02 A.U. after 14 cycles NFock= 13 Conv=0.60D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000357700 0.000057929 -0.000000097 2 6 -0.000413469 -0.000143188 -0.000000101 3 6 0.000409856 0.000024405 0.000000156 4 6 -0.000289464 0.000395086 0.000000046 5 6 -0.000305507 -0.000400215 0.000000015 6 6 0.000384101 0.000008387 0.000000168 7 1 -0.000104820 -0.000085443 0.000000002 8 1 0.000109098 -0.000081811 -0.000000028 9 1 0.000107794 0.000081931 -0.000000015 10 1 -0.000110010 0.000092895 0.000000013 11 16 0.114489964 -0.003495134 -0.000020700 12 6 -0.056929166 -0.052173719 0.000009178 13 1 0.000016762 0.000068504 -0.000036458 14 1 0.000016569 0.000068171 0.000036290 15 6 -0.056911101 0.055692532 0.000011804 16 1 0.000062396 -0.000080987 0.000053000 17 1 0.000062629 -0.000081365 -0.000053209 18 8 -0.000118989 0.000026035 -0.000152497 19 8 -0.000118941 0.000025987 0.000152434 ------------------------------------------------------------------- Cartesian Forces: Max 0.114489964 RMS 0.021119979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.074629351 RMS 0.010245574 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 2 3 4 5 6 DE= -1.32D-05 DEPred=-1.02D-05 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 1.26D-02 DXNew= 1.4270D+00 3.7683D-02 Trust test= 1.29D+00 RLast= 1.26D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00427 0.01156 0.01394 0.01658 0.02081 Eigenvalues --- 0.02099 0.02104 0.02117 0.02136 0.02141 Eigenvalues --- 0.03252 0.04385 0.05582 0.06382 0.06447 Eigenvalues --- 0.06618 0.06818 0.07039 0.07611 0.10341 Eigenvalues --- 0.11155 0.11304 0.11919 0.16000 0.16000 Eigenvalues --- 0.16029 0.18536 0.22000 0.22182 0.24269 Eigenvalues --- 0.24717 0.28614 0.32413 0.32439 0.32601 Eigenvalues --- 0.32602 0.32608 0.34873 0.34892 0.34984 Eigenvalues --- 0.35098 0.40478 0.41397 0.41691 0.45379 Eigenvalues --- 0.46136 0.48123 0.96372 0.975441000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 3 RFO step: Lambda=-3.66692248D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.20147 -0.12982 -0.13533 0.06368 Iteration 1 RMS(Cart)= 0.00062934 RMS(Int)= 0.00000316 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000314 Iteration 1 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67641 -0.00806 -0.00047 -0.00069 -0.00115 2.67527 R2 2.66227 -0.00038 0.00078 0.00001 0.00080 2.66306 R3 2.76951 -0.00413 -0.00031 -0.00033 -0.00064 2.76888 R4 2.66183 -0.00034 0.00074 0.00016 0.00091 2.66274 R5 2.77675 -0.00427 -0.00030 -0.00030 -0.00060 2.77615 R6 2.63416 0.00025 -0.00042 -0.00075 -0.00117 2.63299 R7 2.05989 -0.00009 -0.00013 -0.00019 -0.00032 2.05956 R8 2.64162 0.00115 0.00038 0.00075 0.00114 2.64276 R9 2.05677 0.00005 0.00005 0.00013 0.00018 2.05694 R10 2.63406 0.00025 -0.00043 -0.00077 -0.00120 2.63286 R11 2.05684 0.00005 0.00004 0.00013 0.00017 2.05701 R12 2.05998 -0.00009 -0.00014 -0.00021 -0.00035 2.05963 R13 4.15740 -0.07267 0.00000 0.00000 0.00000 4.15740 R14 4.30641 -0.07463 0.00000 0.00000 0.00000 4.30641 R15 2.69109 -0.00008 0.00013 -0.00016 -0.00003 2.69106 R16 2.69109 -0.00008 0.00013 -0.00016 -0.00003 2.69106 R17 2.05067 0.00000 0.00010 -0.00003 0.00007 2.05074 R18 2.05067 0.00000 0.00010 -0.00003 0.00007 2.05074 R19 2.04434 -0.00001 0.00005 -0.00003 0.00002 2.04436 R20 2.04434 -0.00001 0.00005 -0.00003 0.00002 2.04436 A1 2.07560 0.00186 0.00010 0.00006 0.00016 2.07575 A2 2.16635 -0.00837 -0.00044 0.00047 0.00003 2.16638 A3 2.04124 0.00651 0.00034 -0.00052 -0.00019 2.04106 A4 2.07586 0.00192 0.00012 0.00002 0.00014 2.07600 A5 2.16923 -0.00851 -0.00040 0.00051 0.00011 2.16934 A6 2.03809 0.00659 0.00028 -0.00052 -0.00025 2.03784 A7 2.11823 -0.00169 -0.00029 0.00005 -0.00025 2.11798 A8 2.08043 0.00074 -0.00045 -0.00058 -0.00104 2.07939 A9 2.08453 0.00095 0.00075 0.00054 0.00129 2.08581 A10 2.08923 -0.00023 0.00018 -0.00011 0.00008 2.08931 A11 2.09486 0.00024 0.00073 0.00054 0.00126 2.09612 A12 2.09910 -0.00001 -0.00091 -0.00043 -0.00134 2.09776 A13 2.08914 -0.00021 0.00018 -0.00008 0.00010 2.08924 A14 2.09908 -0.00002 -0.00091 -0.00044 -0.00135 2.09773 A15 2.09496 0.00023 0.00073 0.00052 0.00125 2.09621 A16 2.11830 -0.00165 -0.00029 0.00007 -0.00022 2.11808 A17 2.07927 0.00071 -0.00046 -0.00063 -0.00109 2.07818 A18 2.08561 0.00094 0.00075 0.00056 0.00131 2.08692 A19 1.50777 0.01600 -0.00089 0.00042 -0.00049 1.50728 A20 1.91771 -0.00358 0.00009 0.00020 0.00030 1.91801 A21 1.91770 -0.00359 0.00009 0.00020 0.00030 1.91800 A22 1.91563 -0.00359 0.00042 0.00024 0.00066 1.91629 A23 1.91563 -0.00359 0.00042 0.00024 0.00065 1.91628 A24 2.17427 0.00257 -0.00030 -0.00084 -0.00114 2.17313 A25 1.80777 0.00025 0.00087 -0.00071 0.00016 1.80793 A26 2.02085 -0.00005 -0.00058 0.00034 -0.00023 2.02062 A27 2.02085 -0.00005 -0.00058 0.00034 -0.00023 2.02062 A28 1.80691 -0.00005 0.00033 0.00015 0.00048 1.80739 A29 1.80690 -0.00005 0.00033 0.00014 0.00048 1.80738 A30 1.96330 -0.00001 -0.00003 -0.00035 -0.00038 1.96291 A31 1.77366 0.00063 0.00087 -0.00068 0.00019 1.77386 A32 2.03660 -0.00014 -0.00069 0.00014 -0.00054 2.03606 A33 2.03660 -0.00014 -0.00069 0.00014 -0.00054 2.03606 A34 1.79149 -0.00015 0.00048 0.00043 0.00091 1.79240 A35 1.79150 -0.00015 0.00048 0.00043 0.00091 1.79241 A36 1.97902 0.00003 0.00007 -0.00039 -0.00031 1.97871 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00006 0.00000 0.00000 -0.00001 -0.00002 -0.00008 D10 1.93210 0.00016 0.00082 0.00014 0.00096 1.93306 D11 -1.93222 -0.00016 -0.00083 -0.00017 -0.00100 -1.93323 D12 3.14153 0.00000 0.00000 -0.00002 -0.00002 3.14151 D13 -1.20950 0.00016 0.00082 0.00014 0.00096 -1.20854 D14 1.20937 -0.00016 -0.00083 -0.00017 -0.00100 1.20836 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00006 0.00000 0.00000 0.00001 0.00002 0.00008 D20 1.96492 0.00007 0.00069 -0.00010 0.00059 1.96551 D21 -1.96479 -0.00007 -0.00069 0.00013 -0.00056 -1.96534 D22 -3.14153 0.00000 0.00000 0.00002 0.00002 -3.14151 D23 -1.17667 0.00007 0.00069 -0.00010 0.00060 -1.17608 D24 1.17681 -0.00007 -0.00069 0.00013 -0.00056 1.17625 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 -0.00007 0.00000 0.00000 -0.00002 -0.00002 -0.00009 D38 -2.11584 -0.00003 0.00011 -0.00015 -0.00004 -2.11588 D39 2.11570 0.00003 -0.00012 0.00012 0.00000 2.11570 D40 1.91484 0.00173 0.00012 0.00040 0.00052 1.91536 D41 -0.20094 0.00170 0.00024 0.00026 0.00050 -0.20044 D42 -2.25258 0.00176 0.00001 0.00054 0.00054 -2.25204 D43 -1.91497 -0.00173 -0.00013 -0.00043 -0.00056 -1.91552 D44 2.25245 -0.00176 -0.00001 -0.00057 -0.00058 2.25187 D45 0.20081 -0.00170 -0.00024 -0.00029 -0.00054 0.20027 D46 0.00007 0.00000 0.00000 0.00002 0.00002 0.00009 D47 -2.11301 -0.00004 0.00022 -0.00003 0.00019 -2.11282 D48 2.11315 0.00004 -0.00022 0.00007 -0.00015 2.11300 D49 -1.91692 -0.00170 0.00020 -0.00036 -0.00016 -1.91708 D50 2.25319 -0.00174 0.00042 -0.00041 0.00001 2.25320 D51 0.19617 -0.00167 -0.00002 -0.00031 -0.00033 0.19583 D52 1.91704 0.00170 -0.00019 0.00039 0.00020 1.91724 D53 -0.19604 0.00167 0.00003 0.00035 0.00037 -0.19567 D54 -2.25306 0.00174 -0.00041 0.00045 0.00003 -2.25303 Item Value Threshold Converged? Maximum Force 0.000332 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.002314 0.001800 NO RMS Displacement 0.000630 0.001200 YES Predicted change in Energy=-1.953178D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.078075 0.631666 -0.000053 2 6 0 2.075142 2.047353 -0.000018 3 6 0 3.306760 2.731873 -0.000117 4 6 0 4.518440 2.044001 -0.000250 5 6 0 4.521491 0.645517 -0.000285 6 6 0 3.312838 -0.047522 -0.000185 7 1 0 3.308194 3.821746 -0.000089 8 1 0 5.458066 2.593460 -0.000328 9 1 0 5.463553 0.100170 -0.000389 10 1 0 3.317745 -1.137420 -0.000212 11 16 0 -0.769048 1.393706 0.000411 12 6 0 0.859742 2.872572 0.000121 13 1 0 0.680548 3.448509 0.902261 14 1 0 0.680285 3.448429 -0.902019 15 6 0 0.866831 -0.192821 0.000044 16 1 0 0.658306 -0.749165 -0.904029 17 1 0 0.658568 -0.749331 0.904075 18 8 0 -1.431674 1.402899 1.260871 19 8 0 -1.432167 1.402962 -1.259789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415690 0.000000 3 C 2.433215 1.409060 0.000000 4 C 2.819587 2.443300 1.393319 0.000000 5 C 2.443456 2.819533 2.414219 1.398487 0.000000 6 C 1.409232 2.433185 2.779401 2.414113 1.393250 7 H 3.419035 2.160760 1.089874 2.150598 3.400076 8 H 3.908065 3.426719 2.155754 1.088486 2.161401 9 H 3.426945 3.908050 3.402590 2.161416 1.088524 10 H 2.160196 3.418602 3.869309 3.400457 2.151248 11 S 2.947340 2.918334 4.289860 5.327327 5.343182 12 C 2.550685 1.469076 2.451060 3.751347 4.285812 13 H 3.271369 2.173071 2.867899 4.185282 4.839855 14 H 3.271316 2.173072 2.867970 4.185336 4.839866 15 C 1.465227 2.545269 3.808817 4.282245 3.749580 16 H 2.177065 3.262695 4.466430 4.849663 4.205483 17 H 2.177063 3.262746 4.466461 4.849652 4.205431 18 O 3.808290 3.781921 5.080258 6.115987 6.132236 19 O 3.808363 3.781995 5.080376 6.116135 6.132383 6 7 8 9 10 6 C 0.000000 7 H 3.869270 0.000000 8 H 3.402468 2.476012 0.000000 9 H 2.155781 4.300663 2.493296 0.000000 10 H 1.089909 4.959175 4.301213 2.477120 0.000000 11 S 4.328849 4.745448 6.341637 6.365419 4.807128 12 C 3.813742 2.625995 4.606788 5.374132 4.703383 13 H 4.468287 2.803224 4.936644 5.907901 5.366563 14 H 4.468255 2.803346 4.936721 5.907912 5.366512 15 C 2.450319 4.698617 5.370549 4.606050 2.626642 16 H 2.890636 5.360246 5.918405 4.962694 2.835532 17 H 2.890566 5.360297 5.918393 4.962620 2.835414 18 O 5.119021 5.468747 7.104687 7.129659 5.531775 19 O 5.119138 5.468856 7.104847 7.129819 5.531884 11 12 13 14 15 11 S 0.000000 12 C 2.200000 0.000000 13 H 2.671493 1.085205 0.000000 14 H 2.671484 1.085205 1.804280 0.000000 15 C 2.278853 3.065401 3.756059 3.755957 0.000000 16 H 2.728965 3.738321 4.569863 4.197652 1.081827 17 H 2.728975 3.738421 4.197898 4.569862 1.081827 18 O 1.424049 3.000003 2.962195 3.650021 3.069061 19 O 1.424050 2.999996 3.649971 2.962160 3.069054 16 17 18 19 16 H 0.000000 17 H 1.808104 0.000000 18 O 3.699485 3.021342 0.000000 19 O 3.021307 3.699439 2.520660 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 -0.789700 0.720368 -0.000167 2 6 0 -0.767511 -0.695148 -0.000132 3 6 0 -1.989704 -1.396357 -0.000231 4 6 0 -3.210629 -0.725030 -0.000364 5 6 0 -3.232702 0.673282 -0.000399 6 6 0 -2.033587 1.382697 -0.000299 7 1 0 -1.976313 -2.486149 -0.000203 8 1 0 -4.142694 -1.287219 -0.000442 9 1 0 -4.182095 1.205765 -0.000503 10 1 0 -2.053319 2.472428 -0.000326 11 16 0 2.067525 -0.002874 0.000297 12 6 0 0.459002 -1.503758 0.000007 13 1 0 0.646013 -2.077204 0.902147 14 1 0 0.646275 -2.077121 -0.902133 15 6 0 0.410217 1.561254 -0.000070 16 1 0 0.611155 2.120384 -0.904143 17 1 0 0.610891 2.120546 0.903961 18 8 0 2.730215 -0.003053 1.260757 19 8 0 2.730709 -0.003109 -1.259903 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3628380 0.6025392 0.5351141 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 332.4060357808 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_reactants_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000002 -0.000015 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.193706574504E-02 A.U. after 12 cycles NFock= 11 Conv=0.34D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000166327 0.000057418 -0.000000163 2 6 -0.000191026 -0.000054151 -0.000000151 3 6 0.000124121 0.000023578 0.000000238 4 6 -0.000016275 0.000094420 0.000000005 5 6 -0.000014186 -0.000091459 0.000000002 6 6 0.000123849 -0.000020176 0.000000243 7 1 -0.000013546 0.000003909 0.000000000 8 1 0.000024543 -0.000023957 -0.000000014 9 1 0.000026741 0.000022760 -0.000000010 10 1 -0.000011193 -0.000007804 0.000000002 11 16 0.114454371 -0.003454546 -0.000022682 12 6 -0.057090908 -0.051968632 0.000010229 13 1 -0.000027277 0.000051942 -0.000032491 14 1 -0.000027540 0.000051507 0.000032276 15 6 -0.057046001 0.055447870 0.000012862 16 1 -0.000019919 -0.000068434 0.000036844 17 1 -0.000019617 -0.000068909 -0.000037075 18 8 -0.000054915 0.000002346 -0.000080063 19 8 -0.000054896 0.000002318 0.000079950 ------------------------------------------------------------------- Cartesian Forces: Max 0.114454371 RMS 0.021109873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.074656295 RMS 0.010247795 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 2 3 4 5 6 7 DE= -2.40D-06 DEPred=-1.95D-06 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 5.80D-03 DXNew= 1.4270D+00 1.7404D-02 Trust test= 1.23D+00 RLast= 5.80D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00427 0.01156 0.01394 0.01658 0.02081 Eigenvalues --- 0.02099 0.02104 0.02117 0.02136 0.02141 Eigenvalues --- 0.03250 0.04198 0.05579 0.06377 0.06423 Eigenvalues --- 0.06620 0.06819 0.07336 0.07758 0.09273 Eigenvalues --- 0.10516 0.11155 0.11304 0.16000 0.16000 Eigenvalues --- 0.16043 0.18671 0.22000 0.22131 0.24271 Eigenvalues --- 0.24713 0.27653 0.32234 0.32446 0.32601 Eigenvalues --- 0.32602 0.32607 0.34859 0.34873 0.34984 Eigenvalues --- 0.35113 0.39262 0.41535 0.42007 0.45941 Eigenvalues --- 0.46212 0.49722 0.95998 0.975441000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 3 RFO step: Lambda=-3.65568819D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.35773 -0.33164 -0.09816 0.09029 -0.01823 Iteration 1 RMS(Cart)= 0.00031986 RMS(Int)= 0.00000259 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000259 Iteration 1 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67527 -0.00784 0.00003 -0.00019 -0.00015 2.67512 R2 2.66306 -0.00033 0.00004 0.00051 0.00054 2.66361 R3 2.76888 -0.00382 -0.00005 -0.00003 -0.00007 2.76880 R4 2.66274 -0.00034 0.00008 0.00046 0.00055 2.66328 R5 2.77615 -0.00401 -0.00011 -0.00006 -0.00017 2.77598 R6 2.63299 0.00047 -0.00029 0.00007 -0.00023 2.63276 R7 2.05956 0.00000 -0.00015 0.00013 -0.00003 2.05953 R8 2.64276 0.00101 0.00025 0.00011 0.00036 2.64311 R9 2.05694 0.00001 0.00008 -0.00002 0.00006 2.05700 R10 2.63286 0.00048 -0.00030 0.00009 -0.00022 2.63264 R11 2.05701 0.00001 0.00008 -0.00001 0.00007 2.05708 R12 2.05963 0.00001 -0.00017 0.00015 -0.00002 2.05961 R13 4.15740 -0.07268 0.00000 0.00000 0.00000 4.15740 R14 4.30641 -0.07466 0.00000 0.00000 0.00000 4.30641 R15 2.69106 -0.00005 -0.00004 -0.00002 -0.00006 2.69100 R16 2.69106 -0.00005 -0.00004 -0.00002 -0.00006 2.69100 R17 2.05074 0.00001 0.00008 -0.00004 0.00004 2.05078 R18 2.05074 0.00001 0.00008 -0.00004 0.00004 2.05078 R19 2.04436 0.00001 0.00007 -0.00003 0.00004 2.04440 R20 2.04436 0.00001 0.00007 -0.00003 0.00004 2.04440 A1 2.07575 0.00183 -0.00002 -0.00005 -0.00007 2.07568 A2 2.16638 -0.00840 -0.00001 0.00020 0.00020 2.16657 A3 2.04106 0.00657 0.00003 -0.00015 -0.00012 2.04093 A4 2.07600 0.00190 -0.00001 -0.00006 -0.00007 2.07593 A5 2.16934 -0.00855 0.00004 0.00020 0.00025 2.16959 A6 2.03784 0.00665 -0.00004 -0.00014 -0.00018 2.03766 A7 2.11798 -0.00166 -0.00001 0.00010 0.00009 2.11807 A8 2.07939 0.00082 -0.00027 -0.00009 -0.00036 2.07903 A9 2.08581 0.00084 0.00028 -0.00002 0.00027 2.08608 A10 2.08931 -0.00022 0.00001 -0.00003 -0.00002 2.08929 A11 2.09612 0.00014 0.00031 0.00019 0.00050 2.09662 A12 2.09776 0.00007 -0.00032 -0.00016 -0.00048 2.09727 A13 2.08924 -0.00021 0.00003 -0.00004 -0.00002 2.08923 A14 2.09773 0.00007 -0.00033 -0.00015 -0.00048 2.09725 A15 2.09621 0.00014 0.00030 0.00020 0.00050 2.09671 A16 2.11808 -0.00164 0.00000 0.00009 0.00009 2.11817 A17 2.07818 0.00081 -0.00029 -0.00005 -0.00034 2.07784 A18 2.08692 0.00083 0.00029 -0.00004 0.00025 2.08718 A19 1.50728 0.01613 0.00000 0.00025 0.00024 1.50752 A20 1.91801 -0.00364 0.00018 0.00008 0.00026 1.91827 A21 1.91800 -0.00364 0.00018 0.00007 0.00026 1.91826 A22 1.91629 -0.00366 0.00036 -0.00003 0.00033 1.91662 A23 1.91628 -0.00366 0.00036 -0.00003 0.00033 1.91661 A24 2.17313 0.00267 -0.00079 -0.00019 -0.00098 2.17215 A25 1.80793 0.00023 -0.00002 -0.00033 -0.00035 1.80758 A26 2.02062 -0.00003 0.00012 0.00025 0.00037 2.02099 A27 2.02062 -0.00003 0.00012 0.00025 0.00037 2.02099 A28 1.80739 -0.00007 0.00018 0.00003 0.00021 1.80760 A29 1.80738 -0.00007 0.00018 0.00003 0.00020 1.80759 A30 1.96291 -0.00001 -0.00049 -0.00028 -0.00078 1.96213 A31 1.77386 0.00059 -0.00001 -0.00033 -0.00034 1.77352 A32 2.03606 -0.00009 0.00000 0.00025 0.00025 2.03632 A33 2.03606 -0.00009 0.00000 0.00025 0.00025 2.03632 A34 1.79240 -0.00018 0.00042 0.00005 0.00048 1.79288 A35 1.79241 -0.00018 0.00043 0.00006 0.00048 1.79289 A36 1.97871 0.00002 -0.00057 -0.00035 -0.00093 1.97778 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00008 0.00000 -0.00001 -0.00002 -0.00003 -0.00010 D10 1.93306 0.00011 0.00049 -0.00005 0.00044 1.93350 D11 -1.93323 -0.00011 -0.00050 0.00001 -0.00049 -1.93372 D12 3.14151 0.00000 -0.00001 -0.00002 -0.00003 3.14149 D13 -1.20854 0.00011 0.00049 -0.00005 0.00044 -1.20810 D14 1.20836 -0.00011 -0.00051 0.00001 -0.00049 1.20787 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00008 0.00000 0.00001 0.00002 0.00003 0.00010 D20 1.96551 0.00004 0.00026 -0.00004 0.00023 1.96574 D21 -1.96534 -0.00004 -0.00025 0.00008 -0.00017 -1.96552 D22 -3.14151 0.00000 0.00001 0.00002 0.00003 -3.14148 D23 -1.17608 0.00004 0.00026 -0.00003 0.00023 -1.17585 D24 1.17625 -0.00004 -0.00025 0.00008 -0.00017 1.17608 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 -0.00009 0.00000 -0.00001 -0.00002 -0.00003 -0.00012 D38 -2.11588 -0.00004 -0.00021 -0.00017 -0.00038 -2.11626 D39 2.11570 0.00004 0.00019 0.00012 0.00032 2.11602 D40 1.91536 0.00171 0.00039 0.00004 0.00042 1.91578 D41 -0.20044 0.00167 0.00019 -0.00011 0.00008 -0.20036 D42 -2.25204 0.00174 0.00059 0.00019 0.00077 -2.25127 D43 -1.91552 -0.00171 -0.00040 -0.00008 -0.00048 -1.91600 D44 2.25187 -0.00174 -0.00060 -0.00023 -0.00083 2.25104 D45 0.20027 -0.00167 -0.00020 0.00006 -0.00013 0.20014 D46 0.00009 0.00000 0.00001 0.00002 0.00003 0.00012 D47 -2.11282 -0.00006 -0.00015 -0.00015 -0.00030 -2.11312 D48 2.11300 0.00006 0.00016 0.00019 0.00036 2.11335 D49 -1.91708 -0.00170 -0.00021 -0.00015 -0.00036 -1.91743 D50 2.25320 -0.00176 -0.00036 -0.00032 -0.00068 2.25252 D51 0.19583 -0.00164 -0.00006 0.00002 -0.00003 0.19580 D52 1.91724 0.00170 0.00022 0.00019 0.00041 1.91765 D53 -0.19567 0.00164 0.00007 0.00002 0.00009 -0.19558 D54 -2.25303 0.00176 0.00038 0.00036 0.00074 -2.25230 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.001352 0.001800 YES RMS Displacement 0.000320 0.001200 YES Predicted change in Energy=-3.929490D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4157 -DE/DX = -0.0078 ! ! R2 R(1,6) 1.4092 -DE/DX = -0.0003 ! ! R3 R(1,15) 1.4652 -DE/DX = -0.0038 ! ! R4 R(2,3) 1.4091 -DE/DX = -0.0003 ! ! R5 R(2,12) 1.4691 -DE/DX = -0.004 ! ! R6 R(3,4) 1.3933 -DE/DX = 0.0005 ! ! R7 R(3,7) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3985 -DE/DX = 0.001 ! ! R9 R(4,8) 1.0885 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3933 -DE/DX = 0.0005 ! ! R11 R(5,9) 1.0885 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0899 -DE/DX = 0.0 ! ! R13 R(11,12) 2.2 -DE/DX = -0.0727 ! ! R14 R(11,15) 2.2789 -DE/DX = -0.0747 ! ! R15 R(11,18) 1.424 -DE/DX = 0.0 ! ! R16 R(11,19) 1.424 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0852 -DE/DX = 0.0 ! ! R18 R(12,14) 1.0852 -DE/DX = 0.0 ! ! R19 R(15,16) 1.0818 -DE/DX = 0.0 ! ! R20 R(15,17) 1.0818 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.9319 -DE/DX = 0.0018 ! ! A2 A(2,1,15) 124.1242 -DE/DX = -0.0084 ! ! A3 A(6,1,15) 116.9439 -DE/DX = 0.0066 ! ! A4 A(1,2,3) 118.9461 -DE/DX = 0.0019 ! ! A5 A(1,2,12) 124.294 -DE/DX = -0.0085 ! ! A6 A(3,2,12) 116.7599 -DE/DX = 0.0066 ! ! A7 A(2,3,4) 121.3515 -DE/DX = -0.0017 ! ! A8 A(2,3,7) 119.1402 -DE/DX = 0.0008 ! ! A9 A(4,3,7) 119.5082 -DE/DX = 0.0008 ! ! A10 A(3,4,5) 119.7086 -DE/DX = -0.0002 ! ! A11 A(3,4,8) 120.0988 -DE/DX = 0.0001 ! ! A12 A(5,4,8) 120.1925 -DE/DX = 0.0001 ! ! A13 A(4,5,6) 119.7049 -DE/DX = -0.0002 ! ! A14 A(4,5,9) 120.191 -DE/DX = 0.0001 ! ! A15 A(6,5,9) 120.1042 -DE/DX = 0.0001 ! ! A16 A(1,6,5) 121.3569 -DE/DX = -0.0016 ! ! A17 A(1,6,10) 119.0712 -DE/DX = 0.0008 ! ! A18 A(5,6,10) 119.5719 -DE/DX = 0.0008 ! ! A19 A(12,11,15) 86.3606 -DE/DX = 0.0161 ! ! A20 A(12,11,18) 109.8936 -DE/DX = -0.0036 ! ! A21 A(12,11,19) 109.8932 -DE/DX = -0.0036 ! ! A22 A(15,11,18) 109.7953 -DE/DX = -0.0037 ! ! A23 A(15,11,19) 109.795 -DE/DX = -0.0037 ! ! A24 A(18,11,19) 124.511 -DE/DX = 0.0027 ! ! A25 A(2,12,11) 103.5867 -DE/DX = 0.0002 ! ! A26 A(2,12,13) 115.773 -DE/DX = 0.0 ! ! A27 A(2,12,14) 115.7732 -DE/DX = 0.0 ! ! A28 A(11,12,13) 103.5558 -DE/DX = -0.0001 ! ! A29 A(11,12,14) 103.5553 -DE/DX = -0.0001 ! ! A30 A(13,12,14) 112.4667 -DE/DX = 0.0 ! ! A31 A(1,15,11) 101.6345 -DE/DX = 0.0006 ! ! A32 A(1,15,16) 116.6579 -DE/DX = -0.0001 ! ! A33 A(1,15,17) 116.6578 -DE/DX = -0.0001 ! ! A34 A(11,15,16) 102.697 -DE/DX = -0.0002 ! ! A35 A(11,15,17) 102.6977 -DE/DX = -0.0002 ! ! A36 A(16,15,17) 113.3716 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,12) -179.9998 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) 179.9998 -DE/DX = 0.0 ! ! D4 D(15,1,2,12) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0002 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 180.0 -DE/DX = 0.0 ! ! D7 D(15,1,6,5) -180.0 -DE/DX = 0.0 ! ! D8 D(15,1,6,10) 0.0002 -DE/DX = 0.0 ! ! D9 D(2,1,15,11) -0.0043 -DE/DX = 0.0 ! ! D10 D(2,1,15,16) 110.7563 -DE/DX = 0.0001 ! ! D11 D(2,1,15,17) -110.7656 -DE/DX = -0.0001 ! ! D12 D(6,1,15,11) 179.9954 -DE/DX = 0.0 ! ! D13 D(6,1,15,16) -69.244 -DE/DX = 0.0001 ! ! D14 D(6,1,15,17) 69.2341 -DE/DX = -0.0001 ! ! D15 D(1,2,3,4) 0.0002 -DE/DX = 0.0 ! ! D16 D(1,2,3,7) -180.0 -DE/DX = 0.0 ! ! D17 D(12,2,3,4) 180.0 -DE/DX = 0.0 ! ! D18 D(12,2,3,7) -0.0002 -DE/DX = 0.0 ! ! D19 D(1,2,12,11) 0.0045 -DE/DX = 0.0 ! ! D20 D(1,2,12,13) 112.6154 -DE/DX = 0.0 ! ! D21 D(1,2,12,14) -112.6058 -DE/DX = 0.0 ! ! D22 D(3,2,12,11) -179.9953 -DE/DX = 0.0 ! ! D23 D(3,2,12,13) -67.3844 -DE/DX = 0.0 ! ! D24 D(3,2,12,14) 67.3944 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -0.0002 -DE/DX = 0.0 ! ! D26 D(2,3,4,8) 179.9998 -DE/DX = 0.0 ! ! D27 D(7,3,4,5) 180.0 -DE/DX = 0.0 ! ! D28 D(7,3,4,8) 0.0 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D30 D(3,4,5,9) -180.0 -DE/DX = 0.0 ! ! D31 D(8,4,5,6) -180.0 -DE/DX = 0.0 ! ! D32 D(8,4,5,9) 0.0 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.0002 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) -180.0 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) -179.9998 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) 0.0 -DE/DX = 0.0 ! ! D37 D(15,11,12,2) -0.005 -DE/DX = 0.0 ! ! D38 D(15,11,12,13) -121.2311 -DE/DX = 0.0 ! ! D39 D(15,11,12,14) 121.2209 -DE/DX = 0.0 ! ! D40 D(18,11,12,2) 109.7418 -DE/DX = 0.0017 ! ! D41 D(18,11,12,13) -11.4843 -DE/DX = 0.0017 ! ! D42 D(18,11,12,14) -129.0323 -DE/DX = 0.0017 ! ! D43 D(19,11,12,2) -109.7514 -DE/DX = -0.0017 ! ! D44 D(19,11,12,13) 129.0226 -DE/DX = -0.0017 ! ! D45 D(19,11,12,14) 11.4745 -DE/DX = -0.0017 ! ! D46 D(12,11,15,1) 0.005 -DE/DX = 0.0 ! ! D47 D(12,11,15,16) -121.0558 -DE/DX = -0.0001 ! ! D48 D(12,11,15,17) 121.0658 -DE/DX = 0.0001 ! ! D49 D(18,11,15,1) -109.8403 -DE/DX = -0.0017 ! ! D50 D(18,11,15,16) 129.0989 -DE/DX = -0.0018 ! ! D51 D(18,11,15,17) 11.2205 -DE/DX = -0.0016 ! ! D52 D(19,11,15,1) 109.8499 -DE/DX = 0.0017 ! ! D53 D(19,11,15,16) -11.2109 -DE/DX = 0.0016 ! ! D54 D(19,11,15,17) -129.0893 -DE/DX = 0.0018 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.078075 0.631666 -0.000053 2 6 0 2.075142 2.047353 -0.000018 3 6 0 3.306760 2.731873 -0.000117 4 6 0 4.518440 2.044001 -0.000250 5 6 0 4.521491 0.645517 -0.000285 6 6 0 3.312838 -0.047522 -0.000185 7 1 0 3.308194 3.821746 -0.000089 8 1 0 5.458066 2.593460 -0.000328 9 1 0 5.463553 0.100170 -0.000389 10 1 0 3.317745 -1.137420 -0.000212 11 16 0 -0.769048 1.393706 0.000411 12 6 0 0.859742 2.872572 0.000121 13 1 0 0.680548 3.448509 0.902261 14 1 0 0.680285 3.448429 -0.902019 15 6 0 0.866831 -0.192821 0.000044 16 1 0 0.658306 -0.749165 -0.904029 17 1 0 0.658568 -0.749331 0.904075 18 8 0 -1.431674 1.402899 1.260871 19 8 0 -1.432167 1.402962 -1.259789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415690 0.000000 3 C 2.433215 1.409060 0.000000 4 C 2.819587 2.443300 1.393319 0.000000 5 C 2.443456 2.819533 2.414219 1.398487 0.000000 6 C 1.409232 2.433185 2.779401 2.414113 1.393250 7 H 3.419035 2.160760 1.089874 2.150598 3.400076 8 H 3.908065 3.426719 2.155754 1.088486 2.161401 9 H 3.426945 3.908050 3.402590 2.161416 1.088524 10 H 2.160196 3.418602 3.869309 3.400457 2.151248 11 S 2.947340 2.918334 4.289860 5.327327 5.343182 12 C 2.550685 1.469076 2.451060 3.751347 4.285812 13 H 3.271369 2.173071 2.867899 4.185282 4.839855 14 H 3.271316 2.173072 2.867970 4.185336 4.839866 15 C 1.465227 2.545269 3.808817 4.282245 3.749580 16 H 2.177065 3.262695 4.466430 4.849663 4.205483 17 H 2.177063 3.262746 4.466461 4.849652 4.205431 18 O 3.808290 3.781921 5.080258 6.115987 6.132236 19 O 3.808363 3.781995 5.080376 6.116135 6.132383 6 7 8 9 10 6 C 0.000000 7 H 3.869270 0.000000 8 H 3.402468 2.476012 0.000000 9 H 2.155781 4.300663 2.493296 0.000000 10 H 1.089909 4.959175 4.301213 2.477120 0.000000 11 S 4.328849 4.745448 6.341637 6.365419 4.807128 12 C 3.813742 2.625995 4.606788 5.374132 4.703383 13 H 4.468287 2.803224 4.936644 5.907901 5.366563 14 H 4.468255 2.803346 4.936721 5.907912 5.366512 15 C 2.450319 4.698617 5.370549 4.606050 2.626642 16 H 2.890636 5.360246 5.918405 4.962694 2.835532 17 H 2.890566 5.360297 5.918393 4.962620 2.835414 18 O 5.119021 5.468747 7.104687 7.129659 5.531775 19 O 5.119138 5.468856 7.104847 7.129819 5.531884 11 12 13 14 15 11 S 0.000000 12 C 2.200000 0.000000 13 H 2.671493 1.085205 0.000000 14 H 2.671484 1.085205 1.804280 0.000000 15 C 2.278853 3.065401 3.756059 3.755957 0.000000 16 H 2.728965 3.738321 4.569863 4.197652 1.081827 17 H 2.728975 3.738421 4.197898 4.569862 1.081827 18 O 1.424049 3.000003 2.962195 3.650021 3.069061 19 O 1.424050 2.999996 3.649971 2.962160 3.069054 16 17 18 19 16 H 0.000000 17 H 1.808104 0.000000 18 O 3.699485 3.021342 0.000000 19 O 3.021307 3.699439 2.520660 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 -0.789700 0.720368 -0.000167 2 6 0 -0.767511 -0.695148 -0.000132 3 6 0 -1.989704 -1.396357 -0.000231 4 6 0 -3.210629 -0.725030 -0.000364 5 6 0 -3.232702 0.673282 -0.000399 6 6 0 -2.033587 1.382697 -0.000299 7 1 0 -1.976313 -2.486149 -0.000203 8 1 0 -4.142694 -1.287219 -0.000442 9 1 0 -4.182095 1.205765 -0.000503 10 1 0 -2.053319 2.472428 -0.000326 11 16 0 2.067525 -0.002874 0.000297 12 6 0 0.459002 -1.503758 0.000007 13 1 0 0.646013 -2.077204 0.902147 14 1 0 0.646275 -2.077121 -0.902133 15 6 0 0.410217 1.561254 -0.000070 16 1 0 0.611155 2.120384 -0.904143 17 1 0 0.610891 2.120546 0.903961 18 8 0 2.730215 -0.003053 1.260757 19 8 0 2.730709 -0.003109 -1.259903 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3628380 0.6025392 0.5351141 ********************************************************************** 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 -- -1.19125 -1.10467 -1.10196 -1.00135 -0.98788 Alpha occ. eigenvalues -- -0.88912 -0.85875 -0.78162 -0.74022 -0.73334 Alpha occ. eigenvalues -- -0.63061 -0.58672 -0.58381 -0.58028 -0.55603 Alpha occ. eigenvalues -- -0.55130 -0.54427 -0.53833 -0.52369 -0.52357 Alpha occ. eigenvalues -- -0.47052 -0.46155 -0.45838 -0.45249 -0.45056 Alpha occ. eigenvalues -- -0.40688 -0.35910 -0.34882 -0.34338 Alpha virt. eigenvalues -- -0.06017 0.00437 0.00478 0.02730 0.06856 Alpha virt. eigenvalues -- 0.08882 0.10231 0.13325 0.14692 0.16082 Alpha virt. eigenvalues -- 0.17475 0.17588 0.17818 0.18411 0.19799 Alpha virt. eigenvalues -- 0.20147 0.20338 0.21031 0.21749 0.21998 Alpha virt. eigenvalues -- 0.22109 0.22232 0.22819 0.26344 0.27044 Alpha virt. eigenvalues -- 0.27071 0.29046 0.31245 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.971075 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.976336 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.167590 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.144235 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142247 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.168509 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.848445 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.852298 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852390 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.847622 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.108838 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.556121 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.823352 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.823350 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.547926 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.826415 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.826416 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.758416 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 O 6.758418 Mulliken charges: 1 1 C 0.028925 2 C 0.023664 3 C -0.167590 4 C -0.144235 5 C -0.142247 6 C -0.168509 7 H 0.151555 8 H 0.147702 9 H 0.147610 10 H 0.152378 11 S 1.891162 12 C -0.556121 13 H 0.176648 14 H 0.176650 15 C -0.547926 16 H 0.173585 17 H 0.173584 18 O -0.758416 19 O -0.758418 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028925 2 C 0.023664 3 C -0.016035 4 C 0.003466 5 C 0.005364 6 C -0.016131 11 S 1.891162 12 C -0.202823 15 C -0.200757 18 O -0.758416 19 O -0.758418 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.1279 Y= -0.1066 Z= -0.0005 Tot= 3.1297 N-N= 3.324060357808D+02 E-N=-5.930799279271D+02 KE=-3.421514900443D+01 1|1| IMPERIAL COLLEGE-CHWS-113|FOpt|RPM6|ZDO|C8H8O2S1|LB3714|15-Mar-20 17|0||# opt=modredundant freq pm6 geom=connectivity integral=grid=ultr afine||Title Card Required||0,1|C,2.078074988,0.6316660438,-0.00005344 49|C,2.0751423138,2.0473532075,-0.0000182369|C,3.3067602735,2.73187312 35,-0.000116633|C,4.5184404324,2.0440007955,-0.0002503468|C,4.52149128 02,0.6455171275,-0.0002847811|C,3.3128378534,-0.0475215569,-0.00018519 64|H,3.3081942485,3.8217457391,-0.0000894618|H,5.4580662226,2.59345964 68,-0.0003276716|H,5.4635532974,0.1001697013,-0.000389106|H,3.31774491 28,-1.1374198007,-0.0002117597|S,-0.7690479399,1.3937064525,0.00041092 43|C,0.8597417267,2.8725720845,0.0001205016|H,0.6805479789,3.448508538 2,0.902260952|H,0.6802852,3.4484287065,-0.9020186344|C,0.8668310977,-0 .1928207714,0.0000439905|H,0.6583063412,-0.7491654803,-0.9040287403|H, 0.6585677545,-0.749331296,0.9040750488|O,-1.4316742681,1.402898999,1.2 608706583|O,-1.4321673338,1.4029615397,-1.2597893625||Version=EM64W-G0 9RevD.01|State=1-A|HF=-0.0019371|RMSD=3.423e-009|RMSF=2.111e-002|Dipol e=1.2310523,0.025213,-0.0002088|PG=C01 [X(C8H8O2S1)]||@ I DON'T PRETEND TO UNDERSTAND THE UNIVERSE -- IT'S A GREAT DEAL BIGGER THAN I AM. -- ATTR. TO WILLIAM ALLINGHAM (1828-89) 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 Wed Mar 15 12:18:23 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=1,25=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=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_reactants_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.078074988,0.6316660438,-0.0000534449 C,0,2.0751423138,2.0473532075,-0.0000182369 C,0,3.3067602735,2.7318731235,-0.000116633 C,0,4.5184404324,2.0440007955,-0.0002503468 C,0,4.5214912802,0.6455171275,-0.0002847811 C,0,3.3128378534,-0.0475215569,-0.0001851964 H,0,3.3081942485,3.8217457391,-0.0000894618 H,0,5.4580662226,2.5934596468,-0.0003276716 H,0,5.4635532974,0.1001697013,-0.000389106 H,0,3.3177449128,-1.1374198007,-0.0002117597 S,0,-0.7690479399,1.3937064525,0.0004109243 C,0,0.8597417267,2.8725720845,0.0001205016 H,0,0.6805479789,3.4485085382,0.902260952 H,0,0.6802852,3.4484287065,-0.9020186344 C,0,0.8668310977,-0.1928207714,0.0000439905 H,0,0.6583063412,-0.7491654803,-0.9040287403 H,0,0.6585677545,-0.749331296,0.9040750488 O,0,-1.4316742681,1.402898999,1.2608706583 O,0,-1.4321673338,1.4029615397,-1.2597893625 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4157 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4092 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.4652 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4091 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.4691 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3933 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0899 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3985 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0885 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3933 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0885 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0899 calculate D2E/DX2 analytically ! ! R13 R(11,12) 2.2 frozen, calculate D2E/DX2 analyt! ! R14 R(11,15) 2.2789 frozen, calculate D2E/DX2 analyt! ! R15 R(11,18) 1.424 calculate D2E/DX2 analytically ! ! R16 R(11,19) 1.424 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.0852 calculate D2E/DX2 analytically ! ! R18 R(12,14) 1.0852 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.0818 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.0818 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.9319 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 124.1242 calculate D2E/DX2 analytically ! ! A3 A(6,1,15) 116.9439 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.9461 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 124.294 calculate D2E/DX2 analytically ! ! A6 A(3,2,12) 116.7599 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.3515 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 119.1402 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 119.5082 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.7086 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 120.0988 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 120.1925 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.7049 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 120.191 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 120.1042 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.3569 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 119.0712 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 119.5719 calculate D2E/DX2 analytically ! ! A19 A(12,11,15) 86.3606 calculate D2E/DX2 analytically ! ! A20 A(12,11,18) 109.8936 calculate D2E/DX2 analytically ! ! A21 A(12,11,19) 109.8932 calculate D2E/DX2 analytically ! ! A22 A(15,11,18) 109.7953 calculate D2E/DX2 analytically ! ! A23 A(15,11,19) 109.795 calculate D2E/DX2 analytically ! ! A24 A(18,11,19) 124.511 calculate D2E/DX2 analytically ! ! A25 A(2,12,11) 103.5867 calculate D2E/DX2 analytically ! ! A26 A(2,12,13) 115.773 calculate D2E/DX2 analytically ! ! A27 A(2,12,14) 115.7732 calculate D2E/DX2 analytically ! ! A28 A(11,12,13) 103.5558 calculate D2E/DX2 analytically ! ! A29 A(11,12,14) 103.5553 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 112.4667 calculate D2E/DX2 analytically ! ! A31 A(1,15,11) 101.6345 calculate D2E/DX2 analytically ! ! A32 A(1,15,16) 116.6579 calculate D2E/DX2 analytically ! ! A33 A(1,15,17) 116.6578 calculate D2E/DX2 analytically ! ! A34 A(11,15,16) 102.697 calculate D2E/DX2 analytically ! ! A35 A(11,15,17) 102.6977 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 113.3716 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,12) -179.9998 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,3) 179.9998 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,12) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0002 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 180.0 calculate D2E/DX2 analytically ! ! D7 D(15,1,6,5) -180.0 calculate D2E/DX2 analytically ! ! D8 D(15,1,6,10) 0.0002 calculate D2E/DX2 analytically ! ! D9 D(2,1,15,11) -0.0043 calculate D2E/DX2 analytically ! ! D10 D(2,1,15,16) 110.7563 calculate D2E/DX2 analytically ! ! D11 D(2,1,15,17) -110.7656 calculate D2E/DX2 analytically ! ! D12 D(6,1,15,11) 179.9954 calculate D2E/DX2 analytically ! ! D13 D(6,1,15,16) -69.244 calculate D2E/DX2 analytically ! ! D14 D(6,1,15,17) 69.2341 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 0.0002 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,7) -180.0 calculate D2E/DX2 analytically ! ! D17 D(12,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D18 D(12,2,3,7) -0.0002 calculate D2E/DX2 analytically ! ! D19 D(1,2,12,11) 0.0045 calculate D2E/DX2 analytically ! ! D20 D(1,2,12,13) 112.6154 calculate D2E/DX2 analytically ! ! D21 D(1,2,12,14) -112.6058 calculate D2E/DX2 analytically ! ! D22 D(3,2,12,11) -179.9953 calculate D2E/DX2 analytically ! ! D23 D(3,2,12,13) -67.3844 calculate D2E/DX2 analytically ! ! D24 D(3,2,12,14) 67.3944 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -0.0002 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,8) 179.9998 calculate D2E/DX2 analytically ! ! D27 D(7,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D28 D(7,3,4,8) 0.0 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,9) 180.0 calculate D2E/DX2 analytically ! ! D31 D(8,4,5,6) -180.0 calculate D2E/DX2 analytically ! ! D32 D(8,4,5,9) 0.0 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.0002 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) -180.0 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) -179.9998 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) 0.0 calculate D2E/DX2 analytically ! ! D37 D(15,11,12,2) -0.005 calculate D2E/DX2 analytically ! ! D38 D(15,11,12,13) -121.2311 calculate D2E/DX2 analytically ! ! D39 D(15,11,12,14) 121.2209 calculate D2E/DX2 analytically ! ! D40 D(18,11,12,2) 109.7418 calculate D2E/DX2 analytically ! ! D41 D(18,11,12,13) -11.4843 calculate D2E/DX2 analytically ! ! D42 D(18,11,12,14) -129.0323 calculate D2E/DX2 analytically ! ! D43 D(19,11,12,2) -109.7514 calculate D2E/DX2 analytically ! ! D44 D(19,11,12,13) 129.0226 calculate D2E/DX2 analytically ! ! D45 D(19,11,12,14) 11.4745 calculate D2E/DX2 analytically ! ! D46 D(12,11,15,1) 0.005 calculate D2E/DX2 analytically ! ! D47 D(12,11,15,16) -121.0558 calculate D2E/DX2 analytically ! ! D48 D(12,11,15,17) 121.0658 calculate D2E/DX2 analytically ! ! D49 D(18,11,15,1) -109.8403 calculate D2E/DX2 analytically ! ! D50 D(18,11,15,16) 129.0989 calculate D2E/DX2 analytically ! ! D51 D(18,11,15,17) 11.2205 calculate D2E/DX2 analytically ! ! D52 D(19,11,15,1) 109.8499 calculate D2E/DX2 analytically ! ! D53 D(19,11,15,16) -11.2109 calculate D2E/DX2 analytically ! ! D54 D(19,11,15,17) -129.0893 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.078075 0.631666 -0.000053 2 6 0 2.075142 2.047353 -0.000018 3 6 0 3.306760 2.731873 -0.000117 4 6 0 4.518440 2.044001 -0.000250 5 6 0 4.521491 0.645517 -0.000285 6 6 0 3.312838 -0.047522 -0.000185 7 1 0 3.308194 3.821746 -0.000089 8 1 0 5.458066 2.593460 -0.000328 9 1 0 5.463553 0.100170 -0.000389 10 1 0 3.317745 -1.137420 -0.000212 11 16 0 -0.769048 1.393706 0.000411 12 6 0 0.859742 2.872572 0.000121 13 1 0 0.680548 3.448509 0.902261 14 1 0 0.680285 3.448429 -0.902019 15 6 0 0.866831 -0.192821 0.000044 16 1 0 0.658306 -0.749165 -0.904029 17 1 0 0.658568 -0.749331 0.904075 18 8 0 -1.431674 1.402899 1.260871 19 8 0 -1.432167 1.402962 -1.259789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415690 0.000000 3 C 2.433215 1.409060 0.000000 4 C 2.819587 2.443300 1.393319 0.000000 5 C 2.443456 2.819533 2.414219 1.398487 0.000000 6 C 1.409232 2.433185 2.779401 2.414113 1.393250 7 H 3.419035 2.160760 1.089874 2.150598 3.400076 8 H 3.908065 3.426719 2.155754 1.088486 2.161401 9 H 3.426945 3.908050 3.402590 2.161416 1.088524 10 H 2.160196 3.418602 3.869309 3.400457 2.151248 11 S 2.947340 2.918334 4.289860 5.327327 5.343182 12 C 2.550685 1.469076 2.451060 3.751347 4.285812 13 H 3.271369 2.173071 2.867899 4.185282 4.839855 14 H 3.271316 2.173072 2.867970 4.185336 4.839866 15 C 1.465227 2.545269 3.808817 4.282245 3.749580 16 H 2.177065 3.262695 4.466430 4.849663 4.205483 17 H 2.177063 3.262746 4.466461 4.849652 4.205431 18 O 3.808290 3.781921 5.080258 6.115987 6.132236 19 O 3.808363 3.781995 5.080376 6.116135 6.132383 6 7 8 9 10 6 C 0.000000 7 H 3.869270 0.000000 8 H 3.402468 2.476012 0.000000 9 H 2.155781 4.300663 2.493296 0.000000 10 H 1.089909 4.959175 4.301213 2.477120 0.000000 11 S 4.328849 4.745448 6.341637 6.365419 4.807128 12 C 3.813742 2.625995 4.606788 5.374132 4.703383 13 H 4.468287 2.803224 4.936644 5.907901 5.366563 14 H 4.468255 2.803346 4.936721 5.907912 5.366512 15 C 2.450319 4.698617 5.370549 4.606050 2.626642 16 H 2.890636 5.360246 5.918405 4.962694 2.835532 17 H 2.890566 5.360297 5.918393 4.962620 2.835414 18 O 5.119021 5.468747 7.104687 7.129659 5.531775 19 O 5.119138 5.468856 7.104847 7.129819 5.531884 11 12 13 14 15 11 S 0.000000 12 C 2.200000 0.000000 13 H 2.671493 1.085205 0.000000 14 H 2.671484 1.085205 1.804280 0.000000 15 C 2.278853 3.065401 3.756059 3.755957 0.000000 16 H 2.728965 3.738321 4.569863 4.197652 1.081827 17 H 2.728975 3.738421 4.197898 4.569862 1.081827 18 O 1.424049 3.000003 2.962195 3.650021 3.069061 19 O 1.424050 2.999996 3.649971 2.962160 3.069054 16 17 18 19 16 H 0.000000 17 H 1.808104 0.000000 18 O 3.699485 3.021342 0.000000 19 O 3.021307 3.699439 2.520660 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 -0.789700 0.720368 -0.000167 2 6 0 -0.767511 -0.695148 -0.000132 3 6 0 -1.989704 -1.396357 -0.000231 4 6 0 -3.210629 -0.725030 -0.000364 5 6 0 -3.232702 0.673282 -0.000399 6 6 0 -2.033587 1.382697 -0.000299 7 1 0 -1.976313 -2.486149 -0.000203 8 1 0 -4.142694 -1.287219 -0.000442 9 1 0 -4.182095 1.205765 -0.000503 10 1 0 -2.053319 2.472428 -0.000326 11 16 0 2.067525 -0.002874 0.000297 12 6 0 0.459002 -1.503758 0.000007 13 1 0 0.646013 -2.077204 0.902147 14 1 0 0.646275 -2.077121 -0.902133 15 6 0 0.410217 1.561254 -0.000070 16 1 0 0.611155 2.120384 -0.904143 17 1 0 0.610891 2.120546 0.903961 18 8 0 2.730215 -0.003053 1.260757 19 8 0 2.730709 -0.003109 -1.259903 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3628380 0.6025392 0.5351141 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 332.4060357808 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Cheletropic\lb3714_chel_reactants_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.193706574493E-02 A.U. after 2 cycles NFock= 1 Conv=0.95D-09 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.95D-01 Max=5.37D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.33D-02 Max=6.96D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.29D-02 Max=1.75D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=2.91D-03 Max=3.65D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=7.43D-04 Max=7.58D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.17D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=7.50D-05 Max=6.89D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 56 RMS=1.87D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 48 RMS=3.04D-06 Max=3.37D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=7.66D-07 Max=1.05D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=2.36D-07 Max=3.60D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=5.69D-08 Max=5.25D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 1 RMS=1.18D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=1.99D-09 Max=1.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 111.05 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 -- -1.19125 -1.10467 -1.10196 -1.00135 -0.98788 Alpha occ. eigenvalues -- -0.88912 -0.85875 -0.78162 -0.74022 -0.73334 Alpha occ. eigenvalues -- -0.63061 -0.58672 -0.58381 -0.58028 -0.55603 Alpha occ. eigenvalues -- -0.55130 -0.54427 -0.53833 -0.52369 -0.52357 Alpha occ. eigenvalues -- -0.47052 -0.46155 -0.45838 -0.45249 -0.45056 Alpha occ. eigenvalues -- -0.40688 -0.35910 -0.34882 -0.34338 Alpha virt. eigenvalues -- -0.06017 0.00437 0.00478 0.02730 0.06856 Alpha virt. eigenvalues -- 0.08882 0.10231 0.13325 0.14692 0.16082 Alpha virt. eigenvalues -- 0.17475 0.17588 0.17818 0.18411 0.19799 Alpha virt. eigenvalues -- 0.20147 0.20338 0.21031 0.21749 0.21998 Alpha virt. eigenvalues -- 0.22109 0.22232 0.22819 0.26344 0.27044 Alpha virt. eigenvalues -- 0.27071 0.29046 0.31245 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.971075 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.976336 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.167590 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.144235 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142247 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.168509 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.848445 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.852298 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852390 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.847622 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.108838 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.556121 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.823352 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.823350 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.547926 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.826415 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.826416 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.758416 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 O 6.758418 Mulliken charges: 1 1 C 0.028925 2 C 0.023664 3 C -0.167590 4 C -0.144235 5 C -0.142247 6 C -0.168509 7 H 0.151555 8 H 0.147702 9 H 0.147610 10 H 0.152378 11 S 1.891162 12 C -0.556121 13 H 0.176648 14 H 0.176650 15 C -0.547926 16 H 0.173585 17 H 0.173584 18 O -0.758416 19 O -0.758418 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028925 2 C 0.023664 3 C -0.016035 4 C 0.003466 5 C 0.005364 6 C -0.016131 11 S 1.891162 12 C -0.202823 15 C -0.200757 18 O -0.758416 19 O -0.758418 APT charges: 1 1 C -0.009212 2 C -0.017474 3 C -0.167362 4 C -0.200168 5 C -0.192756 6 C -0.177994 7 H 0.179549 8 H 0.189739 9 H 0.189517 10 H 0.183365 11 S 2.808815 12 C -0.506283 13 H 0.157394 14 H 0.157385 15 C -0.469283 16 H 0.147816 17 H 0.147825 18 O -1.210440 19 O -1.210451 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.009212 2 C -0.017474 3 C 0.012187 4 C -0.010428 5 C -0.003239 6 C 0.005371 11 S 2.808815 12 C -0.191504 15 C -0.173642 18 O -1.210440 19 O -1.210451 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.1279 Y= -0.1066 Z= -0.0005 Tot= 3.1297 N-N= 3.324060357808D+02 E-N=-5.930799279117D+02 KE=-3.421514900673D+01 Exact polarizability: 165.421 -3.871 118.964 0.014 -0.002 48.769 Approx polarizability: 113.268 -2.989 107.640 0.008 -0.002 40.903 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 --- -114.1242 -24.6296 -0.0156 -0.0087 0.0076 62.0775 Low frequencies --- 77.5301 101.5533 118.6923 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 52.5238304 54.9080622 39.2244931 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 -- -113.8530 89.2661 115.1551 Red. masses -- 11.6220 5.8572 5.4042 Frc consts -- 0.0888 0.0275 0.0422 IR Inten -- 2.6264 5.4314 0.0041 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.06 0.00 0.00 0.00 -0.11 0.00 0.00 -0.07 2 6 0.09 -0.05 0.00 0.00 0.00 -0.11 0.00 0.00 0.06 3 6 0.10 -0.03 0.00 0.00 0.00 0.03 0.00 0.00 0.24 4 6 0.12 0.03 0.00 0.00 0.00 0.18 0.00 0.00 0.16 5 6 0.18 0.03 0.00 0.00 0.00 0.19 0.00 0.00 -0.15 6 6 0.20 0.01 0.00 0.00 0.00 0.05 0.00 0.00 -0.24 7 1 0.07 -0.03 0.00 0.00 0.00 0.03 0.00 0.00 0.44 8 1 0.10 0.07 0.00 0.00 0.00 0.29 0.00 0.00 0.32 9 1 0.19 0.06 0.00 0.00 0.00 0.31 0.00 0.00 -0.30 10 1 0.24 0.00 0.00 0.00 0.00 0.06 0.00 0.00 -0.44 11 16 -0.34 0.05 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 12 6 0.23 0.13 0.00 0.00 0.00 -0.23 0.00 0.00 -0.07 13 1 0.13 0.01 -0.03 0.00 -0.13 -0.31 0.06 -0.07 -0.13 14 1 0.13 0.01 0.03 0.00 0.13 -0.31 -0.06 0.07 -0.13 15 6 0.38 -0.33 0.00 0.00 0.00 -0.22 0.00 0.00 0.05 16 1 0.21 -0.15 0.04 0.00 -0.13 -0.30 0.07 0.06 0.10 17 1 0.21 -0.15 -0.04 0.00 0.13 -0.30 -0.07 -0.06 0.10 18 8 -0.24 0.07 -0.04 -0.27 0.01 0.12 0.00 -0.28 0.00 19 8 -0.24 0.07 0.04 0.27 -0.01 0.12 0.00 0.28 0.00 4 5 6 A A A Frequencies -- 157.8054 214.0612 221.3723 Red. masses -- 7.0735 3.2314 4.1807 Frc consts -- 0.1038 0.0872 0.1207 IR Inten -- 0.0260 1.8982 8.8583 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.19 0.00 0.00 0.00 0.09 0.00 0.00 0.19 2 6 0.12 0.19 0.00 0.00 0.00 0.06 0.00 0.00 0.20 3 6 0.21 0.04 0.00 0.00 0.00 0.13 0.00 0.00 0.12 4 6 0.13 -0.11 0.00 0.00 0.00 0.01 0.00 0.00 -0.20 5 6 -0.04 -0.11 0.00 0.00 0.00 -0.13 0.00 0.00 -0.13 6 6 -0.12 0.04 0.00 0.00 0.00 -0.03 0.00 0.00 0.19 7 1 0.34 0.04 0.00 0.00 0.00 0.22 0.00 0.00 0.21 8 1 0.20 -0.22 0.00 0.00 0.00 0.02 0.00 0.00 -0.47 9 1 -0.10 -0.23 0.00 0.00 0.00 -0.30 0.00 0.00 -0.32 10 1 -0.25 0.04 0.00 0.00 0.00 -0.05 0.00 0.00 0.33 11 16 -0.07 -0.08 0.00 0.00 0.00 -0.04 0.00 0.00 -0.09 12 6 0.20 0.28 0.00 0.00 0.00 -0.18 0.00 0.00 0.09 13 1 0.09 0.19 -0.01 0.08 -0.21 -0.34 0.12 0.06 0.11 14 1 0.09 0.19 0.01 -0.08 0.21 -0.34 -0.12 -0.06 0.11 15 6 -0.10 0.24 0.00 0.00 0.00 0.21 0.00 0.00 -0.10 16 1 -0.04 0.20 0.00 -0.03 0.23 0.35 -0.15 -0.16 -0.24 17 1 -0.04 0.20 0.00 0.03 -0.23 0.35 0.15 0.16 -0.24 18 8 -0.07 -0.21 0.00 -0.06 0.15 -0.01 -0.13 -0.08 -0.03 19 8 -0.07 -0.21 0.00 0.06 -0.15 -0.01 0.13 0.08 -0.03 7 8 9 A A A Frequencies -- 256.4340 324.0791 379.8518 Red. masses -- 2.4596 9.8462 14.6178 Frc consts -- 0.0953 0.6093 1.2427 IR Inten -- 1.0460 40.5171 254.2700 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 -0.14 0.02 0.00 0.10 -0.13 0.00 2 6 0.00 0.00 0.02 -0.14 0.03 0.00 -0.08 -0.13 0.00 3 6 0.00 0.00 0.09 -0.11 -0.01 0.00 -0.12 -0.09 0.00 4 6 0.00 0.00 -0.04 -0.13 -0.02 0.00 -0.07 -0.01 0.00 5 6 0.00 0.00 -0.05 -0.15 -0.02 0.00 0.09 -0.01 0.00 6 6 0.00 0.00 0.08 -0.14 0.01 0.00 0.13 -0.09 0.00 7 1 0.00 0.00 0.17 -0.08 -0.01 0.00 -0.14 -0.09 0.00 8 1 0.00 0.00 -0.13 -0.12 -0.04 0.00 -0.13 0.08 0.00 9 1 0.00 0.00 -0.15 -0.15 -0.04 0.00 0.14 0.09 0.00 10 1 0.00 0.00 0.16 -0.17 0.01 0.00 0.16 -0.09 0.00 11 16 0.00 0.00 0.09 -0.10 0.04 0.00 0.03 0.50 0.00 12 6 0.00 0.00 -0.16 0.10 0.34 0.00 -0.06 0.03 0.00 13 1 -0.02 -0.31 -0.36 0.04 0.26 -0.02 0.18 0.13 0.00 14 1 0.02 0.31 -0.36 0.04 0.26 0.02 0.18 0.13 0.00 15 6 0.00 0.00 -0.13 0.13 -0.32 0.00 0.02 0.09 0.00 16 1 0.04 -0.28 -0.30 0.07 -0.23 0.02 -0.18 0.16 -0.01 17 1 -0.04 0.28 -0.30 0.07 -0.22 -0.02 -0.18 0.16 0.01 18 8 0.13 0.01 0.02 0.33 -0.05 -0.20 -0.04 -0.38 0.04 19 8 -0.13 -0.01 0.02 0.33 -0.05 0.20 -0.04 -0.38 -0.04 10 11 12 A A A Frequencies -- 409.0369 443.9540 452.8910 Red. masses -- 2.3983 6.2507 2.3572 Frc consts -- 0.2364 0.7259 0.2849 IR Inten -- 11.5036 83.1133 0.3360 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.20 -0.01 0.16 0.00 -0.01 -0.01 -0.13 2 6 0.00 0.00 0.20 -0.09 0.16 0.00 0.00 -0.01 0.13 3 6 0.00 0.00 -0.15 -0.01 0.02 0.00 0.00 0.00 0.09 4 6 0.00 0.00 0.05 -0.08 -0.12 0.00 0.00 0.01 -0.19 5 6 0.00 0.00 0.05 -0.07 -0.13 0.00 0.00 0.01 0.19 6 6 0.00 0.00 -0.15 -0.10 0.00 0.00 0.00 0.00 -0.09 7 1 0.00 0.00 -0.53 0.13 0.03 0.00 -0.01 0.00 0.21 8 1 0.00 0.00 0.08 -0.04 -0.18 0.00 0.00 0.01 -0.56 9 1 0.00 0.00 0.09 -0.09 -0.16 0.00 0.00 0.01 0.56 10 1 0.00 0.00 -0.53 -0.25 -0.01 0.00 0.01 0.00 -0.20 11 16 0.00 0.00 0.00 0.18 0.02 0.00 0.01 0.00 0.00 12 6 0.00 0.00 -0.02 -0.12 0.12 0.00 0.02 0.01 0.00 13 1 0.12 -0.18 -0.17 -0.14 0.15 0.01 0.10 -0.13 -0.12 14 1 -0.12 0.18 -0.17 -0.14 0.15 -0.01 -0.07 0.15 -0.12 15 6 0.00 0.00 -0.02 0.30 -0.22 0.00 -0.01 -0.01 0.00 16 1 -0.12 -0.18 -0.17 0.37 -0.23 0.00 0.07 0.14 0.12 17 1 0.12 0.18 -0.17 0.37 -0.23 0.00 -0.09 -0.16 0.12 18 8 0.00 0.00 0.00 -0.11 0.00 0.16 0.00 0.00 0.01 19 8 0.00 0.00 0.00 -0.11 0.00 -0.16 0.00 0.00 -0.01 13 14 15 A A A Frequencies -- 452.9140 553.4458 575.3157 Red. masses -- 5.6628 6.3805 6.7452 Frc consts -- 0.6844 1.1515 1.3154 IR Inten -- 53.1638 34.9718 0.6749 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.17 0.02 -0.20 0.01 0.00 0.17 0.00 0.00 2 6 0.02 -0.16 -0.02 0.20 0.02 0.00 0.18 0.00 0.00 3 6 -0.08 0.00 -0.01 0.21 0.11 0.00 -0.03 0.35 0.00 4 6 -0.04 0.15 0.02 0.21 0.11 0.00 -0.26 0.02 0.00 5 6 -0.09 0.14 -0.02 -0.19 0.11 0.00 -0.28 -0.02 0.00 6 6 -0.02 -0.01 0.01 -0.20 0.13 0.00 -0.03 -0.35 0.00 7 1 -0.24 0.00 -0.03 0.14 0.10 0.00 -0.05 0.33 0.00 8 1 -0.06 0.17 0.07 0.31 -0.07 0.00 -0.11 -0.20 0.00 9 1 -0.06 0.18 -0.07 -0.29 -0.10 0.00 -0.14 0.20 0.00 10 1 0.15 0.00 0.02 -0.13 0.12 0.00 -0.05 -0.32 0.00 11 16 0.12 -0.04 0.00 0.00 0.11 0.00 -0.03 0.00 0.00 12 6 0.33 0.22 0.00 0.01 -0.29 0.00 0.15 -0.12 0.00 13 1 0.36 0.22 0.01 0.01 -0.27 -0.01 0.15 -0.14 -0.01 14 1 0.38 0.18 0.02 0.01 -0.27 0.01 0.15 -0.14 0.01 15 6 -0.15 -0.13 0.00 -0.04 -0.25 0.00 0.14 0.10 0.00 16 1 -0.20 -0.16 -0.02 -0.02 -0.25 -0.01 0.14 0.12 0.01 17 1 -0.18 -0.12 -0.01 -0.02 -0.25 0.01 0.14 0.12 -0.01 18 8 -0.08 0.01 0.11 0.00 -0.06 0.00 0.00 0.00 -0.02 19 8 -0.08 0.01 -0.11 0.00 -0.06 0.00 0.00 0.00 0.02 16 17 18 A A A Frequencies -- 632.1366 721.8046 775.6496 Red. masses -- 2.2658 1.3127 1.3047 Frc consts -- 0.5335 0.4029 0.4625 IR Inten -- 0.0051 8.2007 0.0440 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.20 0.00 0.00 0.05 0.00 0.00 0.06 2 6 0.00 0.00 -0.20 0.00 0.00 -0.01 0.00 0.00 -0.08 3 6 0.00 0.00 0.09 0.00 0.00 0.01 0.00 0.00 -0.01 4 6 0.00 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 -0.02 5 6 0.00 0.00 0.07 0.00 0.00 0.01 0.00 0.00 0.00 6 6 0.00 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 -0.02 7 1 0.00 0.00 0.38 0.00 0.00 0.01 0.00 0.00 0.22 8 1 0.00 0.00 -0.21 0.00 0.00 -0.05 0.00 0.00 0.12 9 1 0.00 0.00 0.21 0.00 0.00 -0.03 0.00 0.00 0.11 10 1 0.00 0.00 -0.38 0.00 0.00 -0.09 0.00 0.00 -0.03 11 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 12 6 0.00 0.00 -0.06 0.00 0.00 -0.07 0.00 0.00 0.12 13 1 -0.10 0.28 0.16 0.15 0.23 0.05 -0.37 -0.46 -0.12 14 1 0.10 -0.28 0.16 -0.15 -0.23 0.05 0.37 0.46 -0.12 15 6 0.00 0.00 0.07 0.00 0.00 -0.12 0.00 0.00 -0.03 16 1 -0.06 -0.33 -0.16 -0.43 0.46 0.08 -0.23 0.18 0.03 17 1 0.06 0.33 -0.16 0.43 -0.46 0.08 0.23 -0.18 0.03 18 8 0.00 0.01 0.00 0.03 0.00 0.03 -0.01 -0.01 -0.01 19 8 0.00 -0.01 0.00 -0.03 0.00 0.03 0.01 0.01 -0.01 19 20 21 A A A Frequencies -- 796.9884 831.4532 872.5787 Red. masses -- 1.1586 6.2304 3.4217 Frc consts -- 0.4336 2.5377 1.5350 IR Inten -- 73.4996 1.8253 3.7625 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.10 -0.03 0.00 0.04 -0.13 0.00 2 6 0.00 0.00 -0.04 -0.10 -0.03 0.00 0.04 0.13 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 0.30 0.18 0.00 0.06 -0.01 0.00 5 6 0.00 0.00 0.06 -0.30 0.17 0.00 0.07 0.01 0.00 6 6 0.00 0.00 0.05 -0.05 -0.26 0.00 0.08 -0.17 0.00 7 1 0.00 0.00 -0.36 -0.12 -0.24 0.00 0.25 0.17 0.00 8 1 0.00 0.00 -0.54 0.32 0.08 0.00 0.13 -0.10 0.00 9 1 0.00 0.00 -0.55 -0.32 0.07 0.00 0.13 0.10 0.00 10 1 0.00 0.00 -0.41 0.13 -0.24 0.00 0.26 -0.16 0.00 11 16 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 12 6 0.00 0.00 0.01 -0.14 0.12 0.00 -0.17 0.14 0.00 13 1 -0.18 -0.06 0.02 -0.16 0.13 0.02 -0.34 0.12 0.03 14 1 0.18 0.06 0.02 -0.16 0.13 -0.02 -0.34 0.12 -0.03 15 6 0.00 0.00 -0.02 0.13 0.11 0.00 -0.16 -0.15 0.00 16 1 0.08 0.06 0.05 0.15 0.13 0.02 -0.35 -0.12 -0.03 17 1 -0.08 -0.06 0.05 0.15 0.13 -0.02 -0.35 -0.12 0.03 18 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 895.2925 943.9106 981.0453 Red. masses -- 1.2943 1.3855 1.6124 Frc consts -- 0.6113 0.7273 0.9143 IR Inten -- 0.0497 3.5238 0.0360 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 0.00 0.00 -0.01 2 6 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.01 3 6 0.00 0.00 -0.10 0.00 0.00 0.10 0.00 0.00 0.08 4 6 0.00 0.00 -0.05 0.00 0.00 -0.08 0.00 0.00 -0.15 5 6 0.00 0.00 0.05 0.00 0.00 -0.08 0.00 0.00 0.15 6 6 0.00 0.00 0.10 0.00 0.00 0.09 0.00 0.00 -0.07 7 1 0.00 0.00 0.58 0.00 0.00 -0.46 0.00 0.00 -0.30 8 1 0.00 0.00 0.34 0.00 0.00 0.41 0.00 0.00 0.61 9 1 0.00 0.00 -0.32 0.00 0.00 0.43 0.00 0.00 -0.60 10 1 0.00 0.00 -0.59 0.00 0.00 -0.44 0.00 0.00 0.27 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 -0.01 13 1 0.13 0.00 -0.03 -0.20 0.06 0.06 -0.09 0.02 0.03 14 1 -0.13 0.00 -0.03 0.20 -0.06 0.06 0.09 -0.02 0.03 15 6 0.00 0.00 -0.02 0.00 0.00 -0.04 0.00 0.00 0.02 16 1 0.14 0.03 0.04 0.20 0.09 0.08 -0.10 -0.04 -0.03 17 1 -0.14 -0.03 0.04 -0.20 -0.09 0.08 0.10 0.04 -0.03 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1000.9603 1008.0959 1012.5693 Red. masses -- 15.3850 1.4451 1.5125 Frc consts -- 9.0820 0.8653 0.9137 IR Inten -- 590.0634 46.4040 2.0533 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.00 0.00 0.00 0.11 -0.04 0.05 0.00 2 6 0.01 0.03 0.00 0.00 0.00 0.06 -0.03 -0.06 0.00 3 6 -0.01 0.00 0.00 0.00 0.00 -0.05 0.07 0.03 0.00 4 6 0.01 -0.02 0.00 0.00 0.00 0.02 0.00 0.06 0.00 5 6 0.01 0.02 0.00 0.00 0.00 0.03 0.00 -0.06 0.00 6 6 -0.01 -0.01 0.00 0.00 0.00 -0.08 0.08 -0.04 0.00 7 1 0.03 0.00 0.00 0.00 0.00 0.24 -0.07 0.03 0.00 8 1 -0.01 0.00 0.00 0.00 0.00 -0.05 0.08 -0.08 0.00 9 1 -0.01 0.00 0.00 0.00 0.00 -0.09 0.10 0.11 0.00 10 1 0.03 0.00 0.00 0.00 0.00 0.33 -0.04 -0.04 0.00 11 16 -0.28 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 12 6 0.01 -0.01 0.00 0.00 0.00 -0.06 -0.06 0.00 0.00 13 1 -0.12 -0.14 -0.02 -0.31 0.10 0.09 0.23 0.18 0.05 14 1 -0.12 -0.14 0.02 0.31 -0.10 0.09 0.23 0.18 -0.05 15 6 0.01 0.01 0.00 0.00 0.00 -0.10 -0.10 0.03 0.00 16 1 -0.10 0.12 0.01 0.47 0.19 0.16 0.47 -0.37 -0.10 17 1 -0.10 0.12 -0.01 -0.47 -0.19 0.16 0.47 -0.37 0.10 18 8 0.29 0.00 0.56 0.00 0.00 0.00 0.01 0.00 0.01 19 8 0.29 0.00 -0.56 0.00 0.00 0.00 0.01 0.00 -0.01 28 29 30 A A A Frequencies -- 1025.1484 1057.4156 1075.7650 Red. masses -- 1.4942 1.5854 1.5109 Frc consts -- 0.9252 1.0444 1.0302 IR Inten -- 2.5592 7.1359 7.5008 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.09 0.04 -0.08 0.00 0.06 -0.07 0.00 2 6 0.00 0.00 -0.13 0.06 0.07 0.00 0.04 0.07 0.00 3 6 0.00 0.00 0.05 -0.08 -0.03 0.00 -0.07 0.01 0.00 4 6 0.00 0.00 -0.02 0.01 -0.08 0.00 0.03 -0.08 0.00 5 6 0.00 0.00 0.01 0.02 0.08 0.00 0.01 0.08 0.00 6 6 0.00 0.00 -0.03 -0.07 0.00 0.00 -0.08 0.02 0.00 7 1 0.00 0.00 -0.20 0.12 -0.03 0.00 0.24 0.01 0.00 8 1 0.00 0.00 0.04 -0.14 0.16 0.00 -0.06 0.06 0.00 9 1 0.00 0.00 -0.02 -0.06 -0.06 0.00 -0.12 -0.16 0.00 10 1 0.00 0.00 0.10 0.20 0.00 0.00 0.18 0.02 0.00 11 16 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 -0.01 0.00 12 6 0.00 0.00 0.10 0.06 0.03 0.00 -0.07 -0.05 0.00 13 1 0.53 -0.15 -0.15 -0.30 -0.21 -0.07 0.50 0.38 0.13 14 1 -0.53 0.15 -0.15 -0.30 -0.21 0.07 0.50 0.38 -0.13 15 6 0.00 0.00 -0.07 -0.05 0.05 0.00 0.01 0.00 0.00 16 1 0.32 0.11 0.10 0.41 -0.31 -0.10 0.01 -0.02 -0.01 17 1 -0.32 -0.11 0.10 0.41 -0.31 0.10 0.01 -0.02 0.01 18 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1156.9370 1159.8731 1221.0384 Red. masses -- 1.3953 1.3751 17.7266 Frc consts -- 1.1004 1.0899 15.5716 IR Inten -- 5.6691 4.3468 387.4618 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 -0.02 0.08 0.00 0.00 0.00 0.01 2 6 0.02 0.00 0.00 0.01 0.08 0.00 0.00 0.00 0.01 3 6 -0.05 0.06 0.00 0.02 -0.08 0.00 0.00 0.00 0.00 4 6 0.08 0.06 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 5 6 0.09 -0.06 0.00 0.02 0.02 0.00 0.00 0.00 0.00 6 6 -0.05 -0.06 0.00 -0.02 -0.09 0.00 0.00 0.00 0.00 7 1 -0.46 0.06 0.00 0.32 -0.07 0.00 0.00 0.00 0.02 8 1 -0.18 0.48 0.00 -0.31 0.52 0.00 0.00 0.00 0.01 9 1 -0.17 -0.50 0.00 0.29 0.52 0.00 0.00 0.00 0.01 10 1 -0.45 -0.07 0.00 -0.32 -0.08 0.00 0.00 0.00 0.02 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.51 12 6 -0.01 0.01 0.00 0.03 -0.04 0.00 0.00 0.00 -0.05 13 1 0.01 0.02 0.01 0.09 -0.02 0.00 0.14 0.17 0.02 14 1 0.01 0.02 -0.01 0.09 -0.02 0.00 -0.14 -0.17 0.02 15 6 0.00 -0.01 0.00 -0.03 -0.04 0.00 0.00 0.00 -0.05 16 1 0.00 -0.02 -0.01 -0.08 -0.02 -0.01 -0.10 0.15 0.02 17 1 0.00 -0.02 0.01 -0.08 -0.02 0.01 0.10 -0.15 0.02 18 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.24 0.00 -0.48 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.24 0.00 -0.48 34 35 36 A A A Frequencies -- 1239.4804 1261.9463 1277.2226 Red. masses -- 1.2145 1.1329 1.1653 Frc consts -- 1.0993 1.0630 1.1200 IR Inten -- 9.7020 44.0185 75.0988 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.00 0.05 0.03 0.00 0.03 0.02 0.00 2 6 -0.04 -0.03 0.00 -0.06 0.03 0.00 0.01 -0.01 0.00 3 6 0.06 0.01 0.00 -0.03 0.00 0.00 0.02 -0.03 0.00 4 6 -0.04 0.03 0.00 0.01 0.02 0.00 -0.03 0.01 0.00 5 6 -0.04 -0.04 0.00 0.00 0.02 0.00 -0.03 0.00 0.00 6 6 0.06 -0.01 0.00 0.02 -0.01 0.00 0.03 0.03 0.00 7 1 0.45 0.01 0.00 0.16 0.00 0.00 0.02 -0.03 0.00 8 1 -0.28 0.44 0.00 0.12 -0.16 0.00 -0.05 0.03 0.00 9 1 -0.27 -0.45 0.00 -0.09 -0.14 0.00 -0.08 -0.09 0.00 10 1 0.46 0.00 0.00 -0.16 -0.01 0.00 -0.09 0.02 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 -0.01 0.03 0.00 0.04 -0.04 0.00 13 1 0.01 -0.06 -0.04 0.27 -0.33 -0.29 -0.24 0.28 0.26 14 1 0.01 -0.06 0.04 0.27 -0.33 0.29 -0.24 0.28 -0.26 15 6 0.00 0.00 0.00 0.00 0.02 0.00 0.04 0.05 0.00 16 1 0.00 0.05 0.03 -0.22 -0.27 -0.22 -0.28 -0.34 -0.30 17 1 0.00 0.05 -0.03 -0.22 -0.27 0.22 -0.28 -0.34 0.30 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1282.8816 1322.0610 1365.0131 Red. masses -- 1.2024 3.5495 3.9137 Frc consts -- 1.1659 3.6552 4.2964 IR Inten -- 8.0193 3.0236 2.4622 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.07 0.00 0.11 0.17 0.00 0.21 0.04 0.00 2 6 0.03 0.07 0.00 -0.13 0.18 0.00 0.20 -0.01 0.00 3 6 0.02 -0.03 0.00 -0.10 -0.07 0.00 0.13 -0.13 0.00 4 6 0.00 -0.03 0.00 0.00 0.06 0.00 -0.15 -0.09 0.00 5 6 0.00 -0.03 0.00 0.02 0.05 0.00 -0.15 0.09 0.00 6 6 -0.02 -0.03 0.00 0.09 -0.09 0.00 0.14 0.12 0.00 7 1 -0.66 -0.03 0.00 -0.04 -0.06 0.00 -0.48 -0.13 0.00 8 1 -0.08 0.10 0.00 0.29 -0.44 0.00 -0.26 0.11 0.00 9 1 0.08 0.11 0.00 -0.24 -0.43 0.00 -0.29 -0.17 0.00 10 1 0.64 -0.01 0.00 0.08 -0.07 0.00 -0.47 0.10 0.00 11 16 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 12 6 0.00 -0.01 0.00 0.18 -0.14 0.00 -0.12 0.09 0.00 13 1 0.11 -0.05 -0.05 -0.09 0.11 0.19 0.05 -0.05 -0.10 14 1 0.11 -0.05 0.05 -0.09 0.11 -0.19 0.05 -0.05 0.10 15 6 0.01 0.00 0.00 -0.17 -0.14 0.00 -0.14 -0.10 0.00 16 1 -0.13 -0.09 -0.09 0.10 0.12 0.20 0.05 0.06 0.12 17 1 -0.13 -0.09 0.09 0.10 0.12 -0.20 0.05 0.06 -0.12 18 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1476.7618 1541.7494 1620.7220 Red. masses -- 4.9951 5.3625 10.7269 Frc consts -- 6.4183 7.5101 16.6013 IR Inten -- 9.7614 53.4965 14.1132 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 -0.04 0.00 0.23 0.21 0.00 0.06 -0.45 0.00 2 6 -0.28 -0.04 0.00 0.23 -0.21 0.00 0.04 0.45 0.00 3 6 0.03 0.17 0.00 -0.21 -0.05 0.00 0.04 -0.18 0.00 4 6 0.20 -0.14 0.00 0.02 0.20 0.00 -0.14 0.43 0.00 5 6 -0.20 -0.14 0.00 0.02 -0.21 0.00 -0.12 -0.43 0.00 6 6 -0.03 0.17 0.00 -0.21 0.05 0.00 0.02 0.18 0.00 7 1 -0.12 0.14 0.00 0.48 -0.04 0.00 -0.03 -0.09 0.00 8 1 -0.21 0.50 0.00 0.18 -0.13 0.00 0.11 -0.07 0.00 9 1 0.18 0.50 0.00 0.18 0.15 0.00 0.11 0.07 0.00 10 1 0.09 0.14 0.00 0.47 0.05 0.00 -0.02 0.09 0.00 11 16 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.09 -0.04 0.00 -0.08 0.08 0.00 0.03 -0.05 0.00 13 1 -0.03 -0.03 0.02 -0.10 0.03 0.01 0.13 -0.01 -0.04 14 1 -0.03 -0.03 -0.02 -0.10 0.03 -0.01 0.13 -0.01 0.04 15 6 -0.09 -0.04 0.00 -0.09 -0.08 0.00 0.03 0.05 0.00 16 1 0.03 -0.03 0.02 -0.10 -0.03 -0.01 0.12 0.02 0.04 17 1 0.03 -0.03 -0.02 -0.10 -0.03 0.01 0.12 0.02 -0.04 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1645.0796 2704.8459 2712.0072 Red. masses -- 10.8098 1.0979 1.0992 Frc consts -- 17.2362 4.7324 4.7632 IR Inten -- 0.1976 88.9496 95.9650 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.27 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.50 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.31 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.31 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.50 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.15 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.02 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.03 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.15 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.02 -0.01 0.00 0.00 0.00 -0.09 0.00 0.00 0.00 13 1 -0.02 -0.03 -0.02 0.15 -0.39 0.57 0.00 0.01 -0.02 14 1 -0.02 -0.03 0.02 -0.15 0.39 0.57 0.00 -0.01 -0.02 15 6 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.09 16 1 0.01 -0.03 -0.02 0.00 0.01 -0.02 0.16 0.38 -0.57 17 1 0.01 -0.03 0.02 0.00 -0.01 -0.02 -0.16 -0.38 -0.57 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2747.6802 2751.7526 2752.6663 Red. masses -- 1.0683 1.0569 1.0601 Frc consts -- 4.7520 4.7153 4.7328 IR Inten -- 1.6185 118.2737 106.3341 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 0.01 0.00 3 6 0.00 -0.04 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 4 6 0.03 0.02 0.00 0.00 0.00 0.00 -0.03 -0.01 0.00 5 6 -0.03 0.02 0.00 0.03 -0.01 0.00 -0.01 0.00 0.00 6 6 0.00 -0.04 0.00 0.00 0.03 0.00 0.00 -0.04 0.00 7 1 0.00 0.52 0.00 0.00 0.42 0.00 0.00 -0.39 0.00 8 1 -0.40 -0.24 0.00 -0.01 -0.01 0.00 0.39 0.24 0.00 9 1 0.40 -0.23 0.00 -0.35 0.20 0.00 0.08 -0.05 0.00 10 1 -0.01 0.49 0.00 0.01 -0.39 0.00 -0.01 0.49 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.01 0.00 -0.01 0.04 0.00 -0.01 0.02 0.00 13 1 0.02 -0.07 0.11 0.09 -0.24 0.40 0.06 -0.16 0.27 14 1 0.02 -0.07 -0.11 0.09 -0.24 -0.40 0.06 -0.16 -0.27 15 6 0.00 0.01 0.00 0.01 0.01 0.00 0.01 0.02 0.00 16 1 -0.02 -0.04 0.07 -0.04 -0.09 0.15 -0.06 -0.15 0.25 17 1 -0.02 -0.04 -0.07 -0.04 -0.09 -0.15 -0.06 -0.15 -0.25 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2757.3880 2760.9064 2767.8119 Red. masses -- 1.0690 1.0501 1.0757 Frc consts -- 4.7886 4.7162 4.8553 IR Inten -- 337.5160 67.5342 148.4847 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 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 0.01 0.00 0.00 -0.03 0.00 4 6 0.02 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 0.04 0.00 0.00 0.00 0.00 0.00 0.03 0.00 7 1 0.01 -0.50 0.00 0.00 -0.09 0.00 0.00 0.36 0.00 8 1 -0.35 -0.21 0.00 -0.27 -0.16 0.00 0.47 0.28 0.00 9 1 0.44 -0.25 0.00 -0.19 0.10 0.00 0.48 -0.27 0.00 10 1 0.01 -0.47 0.00 0.00 -0.04 0.00 0.01 -0.37 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.01 0.02 0.00 0.01 -0.02 0.00 0.00 -0.01 0.00 13 1 0.04 -0.12 0.19 -0.06 0.15 -0.25 -0.03 0.08 -0.12 14 1 0.04 -0.12 -0.19 -0.06 0.15 0.25 -0.03 0.08 0.12 15 6 0.00 0.00 0.00 0.02 0.04 0.00 0.01 0.01 0.00 16 1 -0.01 -0.02 0.04 -0.12 -0.29 0.49 -0.04 -0.10 0.16 17 1 -0.01 -0.02 -0.04 -0.12 -0.29 -0.49 -0.04 -0.10 -0.16 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 16 and mass 31.97207 Atom 12 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 763.802352995.226343372.62860 X 1.00000 0.00005 -0.00013 Y -0.00005 1.00000 0.00002 Z 0.00013 -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) 0.11340 0.02892 0.02568 Rotational constants (GHZ): 2.36284 0.60254 0.53511 1 imaginary frequencies ignored. Zero-point vibrational energy 345734.1 (Joules/Mol) 82.63242 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 128.43 165.68 227.05 307.99 318.50 (Kelvin) 368.95 466.28 546.52 588.51 638.75 651.61 651.64 796.28 827.75 909.50 1038.51 1115.99 1146.69 1196.27 1255.44 1288.12 1358.08 1411.50 1440.16 1450.42 1456.86 1474.96 1521.38 1547.78 1664.57 1668.80 1756.80 1783.33 1815.66 1837.64 1845.78 1902.15 1963.95 2124.73 2218.23 2331.85 2366.90 3891.67 3901.97 3953.29 3959.15 3960.47 3967.26 3972.32 3982.26 Zero-point correction= 0.131683 (Hartree/Particle) Thermal correction to Energy= 0.141347 Thermal correction to Enthalpy= 0.142291 Thermal correction to Gibbs Free Energy= 0.096629 Sum of electronic and zero-point Energies= 0.129746 Sum of electronic and thermal Energies= 0.139410 Sum of electronic and thermal Enthalpies= 0.140354 Sum of electronic and thermal Free Energies= 0.094692 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.696 37.510 96.103 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.424 Vibrational 86.919 31.548 24.414 Vibration 1 0.602 1.957 3.676 Vibration 2 0.608 1.937 3.180 Vibration 3 0.621 1.894 2.576 Vibration 4 0.644 1.820 2.009 Vibration 5 0.648 1.809 1.948 Vibration 6 0.666 1.752 1.686 Vibration 7 0.709 1.627 1.289 Vibration 8 0.750 1.513 1.040 Vibration 9 0.773 1.451 0.930 Vibration 10 0.803 1.374 0.814 Vibration 11 0.811 1.355 0.787 Vibration 12 0.811 1.354 0.787 Vibration 13 0.909 1.132 0.537 Vibration 14 0.932 1.085 0.494 Q Log10(Q) Ln(Q) Total Bot 0.357904D-44 -44.446233 -102.341234 Total V=0 0.132948D+17 16.123681 37.126148 Vib (Bot) 0.420452D-58 -58.376283 -134.416360 Vib (Bot) 1 0.230358D+01 0.362403 0.834463 Vib (Bot) 2 0.177658D+01 0.249585 0.574690 Vib (Bot) 3 0.128197D+01 0.107876 0.248395 Vib (Bot) 4 0.926325D+00 -0.033237 -0.076530 Vib (Bot) 5 0.893019D+00 -0.049139 -0.113147 Vib (Bot) 6 0.758754D+00 -0.119899 -0.276077 Vib (Bot) 7 0.578631D+00 -0.237598 -0.547091 Vib (Bot) 8 0.476039D+00 -0.322357 -0.742255 Vib (Bot) 9 0.432845D+00 -0.363668 -0.837375 Vib (Bot) 10 0.388162D+00 -0.410988 -0.946334 Vib (Bot) 11 0.377761D+00 -0.422783 -0.973495 Vib (Bot) 12 0.377734D+00 -0.422814 -0.973564 Vib (Bot) 13 0.282617D+00 -0.548802 -1.263664 Vib (Bot) 14 0.266109D+00 -0.574941 -1.323851 Vib (V=0) 0.156182D+03 2.193631 5.051022 Vib (V=0) 1 0.285721D+01 0.455943 1.049847 Vib (V=0) 2 0.234560D+01 0.370254 0.852541 Vib (V=0) 3 0.187602D+01 0.273238 0.629154 Vib (V=0) 4 0.155265D+01 0.191074 0.439965 Vib (V=0) 5 0.152347D+01 0.182833 0.420988 Vib (V=0) 6 0.140868D+01 0.148814 0.342657 Vib (V=0) 7 0.126473D+01 0.101998 0.234859 Vib (V=0) 8 0.119037D+01 0.075683 0.174266 Vib (V=0) 9 0.116133D+01 0.064955 0.149564 Vib (V=0) 10 0.113298D+01 0.054224 0.124855 Vib (V=0) 11 0.112666D+01 0.051793 0.119258 Vib (V=0) 12 0.112664D+01 0.051787 0.119244 Vib (V=0) 13 0.107435D+01 0.031144 0.071711 Vib (V=0) 14 0.106640D+01 0.027922 0.064292 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.994342D+06 5.997536 13.809837 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000166327 0.000057419 -0.000000163 2 6 -0.000191025 -0.000054153 -0.000000151 3 6 0.000124121 0.000023578 0.000000239 4 6 -0.000016274 0.000094421 0.000000005 5 6 -0.000014186 -0.000091459 0.000000001 6 6 0.000123850 -0.000020176 0.000000244 7 1 -0.000013546 0.000003910 0.000000000 8 1 0.000024543 -0.000023957 -0.000000014 9 1 0.000026741 0.000022760 -0.000000010 10 1 -0.000011193 -0.000007804 0.000000002 11 16 0.114454373 -0.003454545 -0.000022682 12 6 -0.057090908 -0.051968632 0.000010229 13 1 -0.000027277 0.000051942 -0.000032491 14 1 -0.000027540 0.000051507 0.000032276 15 6 -0.057046002 0.055447870 0.000012862 16 1 -0.000019919 -0.000068434 0.000036844 17 1 -0.000019617 -0.000068909 -0.000037075 18 8 -0.000054916 0.000002345 -0.000080063 19 8 -0.000054897 0.000002317 0.000079949 ------------------------------------------------------------------- Cartesian Forces: Max 0.114454373 RMS 0.021109873 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.074656295 RMS 0.010247795 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 --- -0.00123 0.00457 0.01124 0.01215 0.01235 Eigenvalues --- 0.01401 0.01864 0.02306 0.02469 0.02695 Eigenvalues --- 0.02768 0.02954 0.03279 0.03295 0.03364 Eigenvalues --- 0.04119 0.05005 0.05046 0.05396 0.05764 Eigenvalues --- 0.06147 0.06578 0.08867 0.10912 0.11203 Eigenvalues --- 0.11243 0.12274 0.13896 0.15125 0.15467 Eigenvalues --- 0.16478 0.23061 0.25582 0.25708 0.26206 Eigenvalues --- 0.26501 0.27026 0.27129 0.27791 0.28135 Eigenvalues --- 0.39268 0.39653 0.46634 0.49371 0.51382 Eigenvalues --- 0.52628 0.53417 0.53975 0.683031000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 is -1.23D-03 should be greater than 0.000000 Eigenvector: D13 D14 D24 D23 D38 1 0.20608 0.20608 -0.20522 -0.20522 0.18958 D39 D48 D47 D10 D11 1 0.18958 -0.18956 -0.18956 0.18905 0.18905 Angle between quadratic step and forces= 38.66 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00041081 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000004 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 2.67527 -0.00784 0.00000 -0.00027 -0.00027 2.67500 R2 2.66306 -0.00033 0.00000 0.00055 0.00055 2.66361 R3 2.76888 -0.00382 0.00000 -0.00015 -0.00015 2.76872 R4 2.66274 -0.00034 0.00000 0.00055 0.00055 2.66329 R5 2.77615 -0.00401 0.00000 -0.00022 -0.00022 2.77593 R6 2.63299 0.00047 0.00000 -0.00033 -0.00033 2.63266 R7 2.05956 0.00000 0.00000 0.00002 0.00002 2.05958 R8 2.64276 0.00101 0.00000 0.00038 0.00038 2.64314 R9 2.05694 0.00001 0.00000 0.00002 0.00002 2.05696 R10 2.63286 0.00048 0.00000 -0.00032 -0.00032 2.63254 R11 2.05701 0.00001 0.00000 0.00003 0.00003 2.05704 R12 2.05963 0.00001 0.00000 0.00003 0.00003 2.05966 R13 4.15740 -0.07268 0.00000 0.00000 0.00000 4.15740 R14 4.30641 -0.07466 0.00000 0.00000 0.00000 4.30641 R15 2.69106 -0.00005 0.00000 -0.00002 -0.00002 2.69104 R16 2.69106 -0.00005 0.00000 -0.00002 -0.00002 2.69104 R17 2.05074 0.00001 0.00000 0.00004 0.00004 2.05079 R18 2.05074 0.00001 0.00000 0.00004 0.00004 2.05079 R19 2.04436 0.00001 0.00000 0.00007 0.00007 2.04442 R20 2.04436 0.00001 0.00000 0.00007 0.00007 2.04442 A1 2.07575 0.00183 0.00000 -0.00009 -0.00009 2.07566 A2 2.16638 -0.00840 0.00000 0.00034 0.00034 2.16672 A3 2.04106 0.00657 0.00000 -0.00025 -0.00025 2.04081 A4 2.07600 0.00190 0.00000 -0.00008 -0.00008 2.07592 A5 2.16934 -0.00855 0.00000 0.00037 0.00037 2.16971 A6 2.03784 0.00665 0.00000 -0.00029 -0.00029 2.03755 A7 2.11798 -0.00166 0.00000 0.00014 0.00014 2.11812 A8 2.07939 0.00082 0.00000 -0.00034 -0.00034 2.07905 A9 2.08581 0.00084 0.00000 0.00021 0.00021 2.08602 A10 2.08931 -0.00022 0.00000 -0.00005 -0.00005 2.08926 A11 2.09612 0.00014 0.00000 0.00046 0.00046 2.09658 A12 2.09776 0.00007 0.00000 -0.00041 -0.00041 2.09735 A13 2.08924 -0.00021 0.00000 -0.00004 -0.00004 2.08920 A14 2.09773 0.00007 0.00000 -0.00041 -0.00041 2.09732 A15 2.09621 0.00014 0.00000 0.00045 0.00045 2.09666 A16 2.11808 -0.00164 0.00000 0.00014 0.00014 2.11821 A17 2.07818 0.00081 0.00000 -0.00032 -0.00032 2.07786 A18 2.08692 0.00083 0.00000 0.00019 0.00019 2.08711 A19 1.50728 0.01613 0.00000 0.00038 0.00038 1.50765 A20 1.91801 -0.00364 0.00000 0.00030 0.00030 1.91830 A21 1.91800 -0.00364 0.00000 0.00027 0.00027 1.91827 A22 1.91629 -0.00366 0.00000 0.00031 0.00031 1.91660 A23 1.91628 -0.00366 0.00000 0.00029 0.00029 1.91657 A24 2.17313 0.00267 0.00000 -0.00104 -0.00104 2.17209 A25 1.80793 0.00023 0.00000 -0.00055 -0.00055 1.80738 A26 2.02062 -0.00003 0.00000 0.00059 0.00059 2.02121 A27 2.02062 -0.00003 0.00000 0.00060 0.00060 2.02122 A28 1.80739 -0.00007 0.00000 0.00027 0.00027 1.80766 A29 1.80738 -0.00007 0.00000 0.00025 0.00025 1.80763 A30 1.96291 -0.00001 0.00000 -0.00116 -0.00116 1.96176 A31 1.77386 0.00059 0.00000 -0.00054 -0.00054 1.77331 A32 2.03606 -0.00009 0.00000 0.00055 0.00055 2.03661 A33 2.03606 -0.00009 0.00000 0.00054 0.00054 2.03660 A34 1.79240 -0.00018 0.00000 0.00051 0.00051 1.79292 A35 1.79241 -0.00018 0.00000 0.00055 0.00055 1.79296 A36 1.97871 0.00002 0.00000 -0.00143 -0.00143 1.97728 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 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 -0.00001 -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 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D9 -0.00008 0.00000 0.00000 -0.00007 -0.00007 -0.00015 D10 1.93306 0.00011 0.00000 0.00043 0.00043 1.93349 D11 -1.93323 -0.00011 0.00000 -0.00061 -0.00061 -1.93384 D12 3.14151 0.00000 0.00000 -0.00008 -0.00008 3.14143 D13 -1.20854 0.00011 0.00000 0.00042 0.00042 -1.20811 D14 1.20836 -0.00011 0.00000 -0.00062 -0.00062 1.20774 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 -0.00001 -0.00001 3.14159 D18 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D19 0.00008 0.00000 0.00000 0.00007 0.00007 0.00015 D20 1.96551 0.00004 0.00000 0.00033 0.00033 1.96584 D21 -1.96534 -0.00004 0.00000 -0.00016 -0.00016 -1.96550 D22 -3.14151 0.00000 0.00000 0.00009 0.00009 -3.14142 D23 -1.17608 0.00004 0.00000 0.00034 0.00034 -1.17574 D24 1.17625 -0.00004 0.00000 -0.00014 -0.00014 1.17611 D25 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D26 3.14159 0.00000 0.00000 -0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D34 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D35 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 -0.00009 0.00000 0.00000 -0.00008 -0.00008 -0.00017 D38 -2.11588 -0.00004 0.00000 -0.00062 -0.00062 -2.11650 D39 2.11570 0.00004 0.00000 0.00045 0.00045 2.11615 D40 1.91536 0.00171 0.00000 0.00040 0.00040 1.91576 D41 -0.20044 0.00167 0.00000 -0.00013 -0.00013 -0.20057 D42 -2.25204 0.00174 0.00000 0.00094 0.00094 -2.25110 D43 -1.91552 -0.00171 0.00000 -0.00054 -0.00054 -1.91607 D44 2.25187 -0.00174 0.00000 -0.00108 -0.00108 2.25079 D45 0.20027 -0.00167 0.00000 -0.00001 -0.00001 0.20026 D46 0.00009 0.00000 0.00000 0.00008 0.00008 0.00017 D47 -2.11282 -0.00006 0.00000 -0.00050 -0.00050 -2.11332 D48 2.11300 0.00006 0.00000 0.00067 0.00067 2.11367 D49 -1.91708 -0.00170 0.00000 -0.00039 -0.00039 -1.91746 D50 2.25320 -0.00176 0.00000 -0.00097 -0.00097 2.25223 D51 0.19583 -0.00164 0.00000 0.00020 0.00020 0.19603 D52 1.91724 0.00170 0.00000 0.00053 0.00053 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Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 15 12:18:28 2017.