Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5332. 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 22-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Yr 3 TS Comp Lab\Method 3 DA Reactants TS.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=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=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=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; 1/5=1,11=1,14=-1,18=20,26=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 -2.75569 -1.06171 -0.51234 C -1.64877 -1.54487 0.096 C -0.63055 -0.65577 0.66145 C -0.85761 0.78552 0.54406 C -2.05761 1.23839 -0.15156 C -2.96706 0.36654 -0.64555 H 0.74773 -2.22358 1.15544 H -3.5193 -1.72436 -0.91908 H -1.48093 -2.61547 0.20402 C 0.53095 -1.16546 1.15794 C 0.10016 1.68368 0.93502 H -2.19626 2.31591 -0.24642 H -3.87048 0.70157 -1.14935 H 0.88069 1.4566 1.65308 O 1.48322 1.2111 -0.4302 O 3.24619 -0.7051 -0.26262 S 2.0047 -0.12253 -0.63427 H 0.03395 2.73821 0.69132 H 1.21114 -0.61433 1.79164 Add virtual bond connecting atoms O15 and C11 Dist= 3.78D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3523 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4499 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0898 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4653 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.089 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4638 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3621 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4591 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.37 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3532 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0905 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0873 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0801 calculate D2E/DX2 analytically ! ! R14 R(10,19) 1.0807 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0846 calculate D2E/DX2 analytically ! ! R16 R(11,15) 2.0 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0844 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.4464 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.4208 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8364 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.6137 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.5499 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.7089 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.4661 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.8166 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.3046 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4088 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 122.0015 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.1261 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.9436 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4996 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.7884 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.9169 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.291 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.2068 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.8537 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.9395 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 122.4704 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 124.0275 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 112.0014 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 123.6952 calculate D2E/DX2 analytically ! ! A23 A(4,11,15) 97.686 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 122.0557 calculate D2E/DX2 analytically ! ! A25 A(14,11,15) 84.5372 calculate D2E/DX2 analytically ! ! A26 A(14,11,18) 113.3493 calculate D2E/DX2 analytically ! ! A27 A(15,11,18) 96.8118 calculate D2E/DX2 analytically ! ! A28 A(11,15,17) 124.2968 calculate D2E/DX2 analytically ! ! A29 A(15,17,16) 131.0078 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.9236 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.8348 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.0648 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.1536 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.4465 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.5783 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.5423 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.4329 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0578 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -173.9311 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -178.9016 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 7.1095 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -1.4502 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -173.9556 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 172.4363 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -0.0691 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 0.074 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) -164.8226 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -173.6264 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) 21.477 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 1.9768 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) -178.7147 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) 174.5168 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) -6.1747 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -23.1497 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,15) 65.3907 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) 168.4363 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 164.5224 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,15) -106.9372 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -3.8916 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.0387 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 178.9355 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.6829 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.3429 calculate D2E/DX2 analytically ! ! D35 D(4,11,15,17) -55.132 calculate D2E/DX2 analytically ! ! D36 D(14,11,15,17) 68.1974 calculate D2E/DX2 analytically ! ! D37 D(18,11,15,17) -178.8761 calculate D2E/DX2 analytically ! ! D38 D(11,15,17,16) -104.191 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 96 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.755692 -1.061712 -0.512340 2 6 0 -1.648771 -1.544873 0.096001 3 6 0 -0.630547 -0.655768 0.661453 4 6 0 -0.857605 0.785515 0.544061 5 6 0 -2.057614 1.238387 -0.151557 6 6 0 -2.967060 0.366543 -0.645553 7 1 0 0.747727 -2.223581 1.155440 8 1 0 -3.519302 -1.724360 -0.919080 9 1 0 -1.480934 -2.615470 0.204018 10 6 0 0.530954 -1.165455 1.157944 11 6 0 0.100164 1.683676 0.935020 12 1 0 -2.196255 2.315905 -0.246419 13 1 0 -3.870475 0.701573 -1.149350 14 1 0 0.880688 1.456602 1.653076 15 8 0 1.483219 1.211104 -0.430202 16 8 0 3.246186 -0.705100 -0.262620 17 16 0 2.004703 -0.122529 -0.634265 18 1 0 0.033946 2.738211 0.691322 19 1 0 1.211144 -0.614326 1.791635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352330 0.000000 3 C 2.461467 1.465273 0.000000 4 C 2.851485 2.501481 1.463774 0.000000 5 C 2.430624 2.824000 2.507056 1.459109 0.000000 6 C 1.449943 2.437478 2.865777 2.457747 1.353232 7 H 4.050355 2.706706 2.145157 3.464900 4.643641 8 H 1.089789 2.135765 3.461918 3.940163 3.391680 9 H 2.133621 1.089043 2.184682 3.474315 3.912954 10 C 3.688177 2.454156 1.362119 2.472091 3.767484 11 C 4.217573 3.766465 2.466126 1.369987 2.456611 12 H 3.433945 3.914409 3.479442 2.181499 1.090534 13 H 2.181215 3.396084 3.952027 3.457177 2.137808 14 H 4.924854 4.222736 2.780154 2.168394 3.455132 15 O 4.810489 4.204957 3.024058 2.570948 3.551885 16 O 6.017647 4.979401 3.985650 4.440019 5.649759 17 S 4.853688 3.988010 2.984589 3.225803 4.311324 18 H 4.865213 4.640124 3.458545 2.151644 2.708236 19 H 4.609148 3.452565 2.161216 2.792081 4.230050 6 7 8 9 10 6 C 0.000000 7 H 4.873598 0.000000 8 H 2.179831 4.770785 0.000000 9 H 3.438422 2.454732 2.492061 0.000000 10 C 4.223236 1.080105 4.585954 2.657106 0.000000 11 C 3.693361 3.966684 5.305934 4.638630 2.890125 12 H 2.133884 5.589201 4.304262 5.003303 4.640019 13 H 1.087297 5.932653 2.462011 4.306308 5.308670 14 H 4.612709 3.716055 6.007863 4.925322 2.691218 15 O 4.534826 3.853864 5.820753 4.881711 3.012814 16 O 6.316604 3.249458 6.873257 5.119856 3.098776 17 S 4.995773 3.032730 5.758612 4.366593 2.543943 18 H 4.051923 5.034309 5.927352 5.585179 3.962747 19 H 4.935522 1.791424 5.563926 3.711117 1.080725 11 12 13 14 15 11 C 0.000000 12 H 2.658769 0.000000 13 H 4.590762 2.494868 0.000000 14 H 1.084613 3.716727 5.567514 0.000000 15 O 1.999999 3.846153 5.425757 2.182512 0.000000 16 O 4.127717 6.224701 7.308343 3.733420 2.609209 17 S 3.058153 4.872826 5.955012 2.998165 1.446432 18 H 1.084351 2.455911 4.772889 1.812309 2.385427 19 H 2.692374 4.934601 6.016962 2.101700 2.888387 16 17 18 19 16 O 0.000000 17 S 1.420841 0.000000 18 H 4.804673 3.718185 0.000000 19 H 2.893026 2.599344 3.719676 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.755692 -1.061712 -0.512340 2 6 0 -1.648771 -1.544873 0.096001 3 6 0 -0.630547 -0.655768 0.661453 4 6 0 -0.857605 0.785515 0.544061 5 6 0 -2.057614 1.238387 -0.151557 6 6 0 -2.967060 0.366543 -0.645553 7 1 0 0.747727 -2.223581 1.155440 8 1 0 -3.519302 -1.724360 -0.919080 9 1 0 -1.480934 -2.615470 0.204018 10 6 0 0.530954 -1.165455 1.157944 11 6 0 0.100164 1.683676 0.935020 12 1 0 -2.196255 2.315905 -0.246419 13 1 0 -3.870475 0.701573 -1.149350 14 1 0 0.880688 1.456602 1.653076 15 8 0 1.483219 1.211104 -0.430202 16 8 0 3.246186 -0.705100 -0.262620 17 16 0 2.004703 -0.122529 -0.634265 18 1 0 0.033946 2.738211 0.691322 19 1 0 1.211144 -0.614326 1.791635 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9554505 0.6852555 0.5913158 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.6166079200 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) = -0.254611771356E-02 A.U. after 22 cycles NFock= 21 Conv=0.38D-08 -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 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= 57 RMS=1.42D-02 Max=1.57D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.79D-03 Max=7.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.88D-04 Max=4.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.33D-05 Max=9.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.94D-05 Max=2.96D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.37D-06 Max=9.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.15D-06 Max=2.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.12D-07 Max=4.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.31D-07 Max=1.35D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.76D-08 Max=2.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.99D-09 Max=4.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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 -- -1.17748 -1.10288 -1.08849 -1.01444 -0.98820 Alpha occ. eigenvalues -- -0.90218 -0.84335 -0.77146 -0.75012 -0.71649 Alpha occ. eigenvalues -- -0.63293 -0.61015 -0.59051 -0.56598 -0.54872 Alpha occ. eigenvalues -- -0.54374 -0.52688 -0.51949 -0.50943 -0.49457 Alpha occ. eigenvalues -- -0.48151 -0.45434 -0.44934 -0.43475 -0.42984 Alpha occ. eigenvalues -- -0.39769 -0.37802 -0.34812 -0.30877 Alpha virt. eigenvalues -- -0.03091 -0.02034 0.01750 0.03461 0.04281 Alpha virt. eigenvalues -- 0.09158 0.10180 0.14300 0.14487 0.16063 Alpha virt. eigenvalues -- 0.17017 0.18548 0.19175 0.19494 0.20853 Alpha virt. eigenvalues -- 0.20988 0.21389 0.21510 0.21719 0.22465 Alpha virt. eigenvalues -- 0.22562 0.22712 0.23908 0.27854 0.28800 Alpha virt. eigenvalues -- 0.29266 0.30006 0.33000 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.066413 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.249457 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.812824 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.144895 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.073380 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.219883 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.827962 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859713 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.522691 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.098974 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858334 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.847597 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.855143 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.609437 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.604073 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.824676 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852759 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.829791 Mulliken charges: 1 1 C -0.066413 2 C -0.249457 3 C 0.187176 4 C -0.144895 5 C -0.073380 6 C -0.219883 7 H 0.172038 8 H 0.140287 9 H 0.158000 10 C -0.522691 11 C -0.098974 12 H 0.141666 13 H 0.152403 14 H 0.144857 15 O -0.609437 16 O -0.604073 17 S 1.175324 18 H 0.147241 19 H 0.170209 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.073874 2 C -0.091457 3 C 0.187176 4 C -0.144895 5 C 0.068286 6 C -0.067479 10 C -0.180443 11 C 0.193124 15 O -0.609437 16 O -0.604073 17 S 1.175324 APT charges: 1 1 C -0.066413 2 C -0.249457 3 C 0.187176 4 C -0.144895 5 C -0.073380 6 C -0.219883 7 H 0.172038 8 H 0.140287 9 H 0.158000 10 C -0.522691 11 C -0.098974 12 H 0.141666 13 H 0.152403 14 H 0.144857 15 O -0.609437 16 O -0.604073 17 S 1.175324 18 H 0.147241 19 H 0.170209 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.073874 2 C -0.091457 3 C 0.187176 4 C -0.144895 5 C 0.068286 6 C -0.067479 10 C -0.180443 11 C 0.193124 15 O -0.609437 16 O -0.604073 17 S 1.175324 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8886 Y= 0.8102 Z= -0.7802 Tot= 2.1982 N-N= 3.366166079200D+02 E-N=-6.017596927716D+02 KE=-3.431892898970D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 122.552 -16.764 106.377 20.838 -0.780 38.453 Calling FoFJK, ICntrl= 100147 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 -0.000016037 -0.000004779 -0.000001735 2 6 -0.000000992 -0.000028637 -0.000006806 3 6 -0.000059308 0.000044968 -0.000028447 4 6 0.000018444 0.000093747 0.000016787 5 6 0.000003770 0.000013385 0.000011210 6 6 0.000000223 0.000004005 0.000001252 7 1 0.000006891 0.000006457 0.000000630 8 1 -0.000005627 -0.000002149 -0.000005184 9 1 -0.000000605 -0.000002116 -0.000006876 10 6 0.001839757 0.001162925 -0.002065898 11 6 -0.005031104 0.001699374 0.004868070 12 1 0.000011682 -0.000000906 -0.000010158 13 1 -0.000009899 0.000001034 -0.000002182 14 1 0.000001581 -0.000010711 0.000017905 15 8 0.005017607 -0.001803088 -0.004952250 16 8 -0.000048659 0.000013187 -0.000023328 17 16 -0.001722930 -0.001164184 0.002173423 18 1 -0.000017069 -0.000031304 0.000021865 19 1 0.000012277 0.000008793 -0.000008280 ------------------------------------------------------------------- Cartesian Forces: Max 0.005031104 RMS 0.001468537 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008231393 RMS 0.001688405 Search for a saddle point. Step number 1 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.05517 0.00589 0.00713 0.00856 0.01086 Eigenvalues --- 0.01633 0.01952 0.02140 0.02266 0.02296 Eigenvalues --- 0.02495 0.02786 0.03048 0.03207 0.03266 Eigenvalues --- 0.05026 0.06101 0.06630 0.07676 0.08043 Eigenvalues --- 0.09152 0.10329 0.10580 0.10944 0.11157 Eigenvalues --- 0.11171 0.13269 0.14784 0.14878 0.16363 Eigenvalues --- 0.17427 0.20130 0.24374 0.26237 0.26264 Eigenvalues --- 0.26620 0.26884 0.27495 0.27745 0.28062 Eigenvalues --- 0.28083 0.39737 0.40472 0.41164 0.44476 Eigenvalues --- 0.49037 0.56266 0.64496 0.68664 0.70561 Eigenvalues --- 0.75834 Eigenvectors required to have negative eigenvalues: R16 D20 D18 D25 D26 1 -0.67701 0.33946 0.27295 -0.22372 -0.17867 R18 A29 D28 A28 A27 1 0.17818 -0.15972 -0.15524 -0.13627 0.13567 RFO step: Lambda0=4.525682202D-05 Lambda=-2.73633359D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07458591 RMS(Int)= 0.00218484 Iteration 2 RMS(Cart)= 0.00274171 RMS(Int)= 0.00043350 Iteration 3 RMS(Cart)= 0.00000831 RMS(Int)= 0.00043346 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043346 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55553 0.00024 0.00000 0.00223 0.00223 2.55776 R2 2.74000 0.00038 0.00000 -0.00176 -0.00176 2.73823 R3 2.05940 0.00001 0.00000 0.00071 0.00071 2.06011 R4 2.76896 -0.00010 0.00000 -0.00568 -0.00568 2.76329 R5 2.05799 0.00000 0.00000 0.00050 0.00050 2.05849 R6 2.76613 -0.00144 0.00000 -0.00374 -0.00373 2.76240 R7 2.57403 0.00039 0.00000 0.01323 0.01323 2.58726 R8 2.75732 -0.00021 0.00000 0.00193 0.00194 2.75925 R9 2.58890 -0.00151 0.00000 -0.00504 -0.00504 2.58386 R10 2.55724 0.00017 0.00000 0.00030 0.00029 2.55753 R11 2.06081 0.00000 0.00000 0.00024 0.00024 2.06105 R12 2.05469 0.00001 0.00000 0.00086 0.00086 2.05556 R13 2.04110 0.00000 0.00000 0.00360 0.00360 2.04471 R14 2.04227 0.00001 0.00000 0.00761 0.00761 2.04989 R15 2.04962 0.00002 0.00000 -0.00247 -0.00247 2.04715 R16 3.77945 0.00486 0.00000 0.19717 0.19717 3.97663 R17 2.04913 -0.00003 0.00000 -0.00221 -0.00221 2.04691 R18 2.73336 0.00012 0.00000 0.00798 0.00798 2.74133 R19 2.68500 -0.00005 0.00000 0.01132 0.01132 2.69632 A1 2.10899 0.00005 0.00000 0.00000 0.00000 2.10899 A2 2.12256 -0.00002 0.00000 -0.00091 -0.00090 2.12166 A3 2.05163 -0.00003 0.00000 0.00090 0.00091 2.05254 A4 2.12422 -0.00043 0.00000 -0.00125 -0.00125 2.12297 A5 2.11998 0.00022 0.00000 -0.00095 -0.00096 2.11903 A6 2.03883 0.00021 0.00000 0.00217 0.00217 2.04100 A7 2.04735 0.00024 0.00000 0.00317 0.00312 2.05048 A8 2.10153 0.00157 0.00000 0.00159 0.00153 2.10306 A9 2.12933 -0.00189 0.00000 -0.00645 -0.00650 2.12283 A10 2.06169 0.00069 0.00000 -0.00084 -0.00084 2.06085 A11 2.11086 -0.00382 0.00000 -0.00081 -0.00082 2.11004 A12 2.10312 0.00303 0.00000 0.00093 0.00092 2.10404 A13 2.12561 -0.00058 0.00000 -0.00113 -0.00113 2.12448 A14 2.04058 0.00028 0.00000 0.00014 0.00015 2.04073 A15 2.11693 0.00029 0.00000 0.00100 0.00100 2.11793 A16 2.09800 0.00000 0.00000 0.00019 0.00019 2.09819 A17 2.05693 0.00000 0.00000 0.00052 0.00053 2.05746 A18 2.12825 0.00000 0.00000 -0.00072 -0.00071 2.12753 A19 2.13751 0.00001 0.00000 -0.00616 -0.00775 2.12976 A20 2.16469 0.00000 0.00000 -0.01251 -0.01409 2.15060 A21 1.95479 0.00000 0.00000 -0.00362 -0.00530 1.94949 A22 2.15889 -0.00029 0.00000 0.00944 0.00771 2.16660 A23 1.70494 -0.00627 0.00000 -0.04259 -0.04225 1.66269 A24 2.13027 0.00075 0.00000 0.00324 0.00297 2.13325 A25 1.47545 0.00006 0.00000 -0.05932 -0.05907 1.41638 A26 1.97832 -0.00014 0.00000 -0.00140 -0.00146 1.97686 A27 1.68968 0.00497 0.00000 0.04520 0.04523 1.73491 A28 2.16939 -0.00823 0.00000 -0.04890 -0.04890 2.12049 A29 2.28652 0.00003 0.00000 -0.03187 -0.03187 2.25465 D1 0.01612 0.00032 0.00000 0.00396 0.00396 0.02008 D2 3.13871 0.00062 0.00000 0.00185 0.00187 3.14057 D3 -3.12527 -0.00006 0.00000 0.00306 0.00305 -3.12222 D4 -0.00268 0.00023 0.00000 0.00095 0.00095 -0.00173 D5 -0.00779 -0.00025 0.00000 0.00242 0.00242 -0.00538 D6 3.13423 -0.00031 0.00000 0.00002 0.00002 3.13425 D7 3.13361 0.00012 0.00000 0.00329 0.00329 3.13690 D8 -0.00756 0.00006 0.00000 0.00089 0.00089 -0.00666 D9 0.00101 0.00018 0.00000 -0.01061 -0.01062 -0.00961 D10 -3.03567 0.00126 0.00000 0.00761 0.00766 -3.02801 D11 -3.12242 -0.00010 0.00000 -0.00856 -0.00858 -3.13101 D12 0.12408 0.00098 0.00000 0.00965 0.00970 0.13378 D13 -0.02531 -0.00075 0.00000 0.01099 0.01100 -0.01431 D14 -3.03610 -0.00017 0.00000 0.01712 0.01713 -3.01897 D15 3.00958 -0.00163 0.00000 -0.00701 -0.00698 3.00261 D16 -0.00121 -0.00104 0.00000 -0.00087 -0.00085 -0.00206 D17 0.00129 -0.00049 0.00000 -0.02386 -0.02361 -0.02232 D18 -2.87670 -0.00051 0.00000 0.08692 0.08670 -2.78999 D19 -3.03035 0.00050 0.00000 -0.00539 -0.00517 -3.03553 D20 0.37484 0.00048 0.00000 0.10539 0.10514 0.47998 D21 0.03450 0.00084 0.00000 -0.00530 -0.00529 0.02921 D22 -3.11916 0.00056 0.00000 -0.00391 -0.00390 -3.12306 D23 3.04589 -0.00027 0.00000 -0.01155 -0.01153 3.03436 D24 -0.10777 -0.00056 0.00000 -0.01015 -0.01014 -0.11791 D25 -0.40404 -0.00036 0.00000 0.02532 0.02543 -0.37861 D26 1.14128 -0.00448 0.00000 -0.07347 -0.07354 1.06774 D27 2.93977 -0.00246 0.00000 -0.04641 -0.04644 2.89333 D28 2.87146 0.00043 0.00000 0.03173 0.03184 2.90330 D29 -1.86641 -0.00369 0.00000 -0.06705 -0.06713 -1.93354 D30 -0.06792 -0.00167 0.00000 -0.03999 -0.04003 -0.10795 D31 -0.01813 -0.00034 0.00000 -0.00161 -0.00161 -0.01974 D32 3.12301 -0.00027 0.00000 0.00089 0.00089 3.12390 D33 3.13606 -0.00004 0.00000 -0.00306 -0.00305 3.13301 D34 -0.00599 0.00002 0.00000 -0.00056 -0.00056 -0.00654 D35 -0.96224 0.00026 0.00000 -0.00677 -0.00821 -0.97044 D36 1.19027 0.00013 0.00000 -0.00200 -0.00035 1.18991 D37 -3.12198 -0.00026 0.00000 -0.01111 -0.01133 -3.13330 D38 -1.81848 -0.00001 0.00000 -0.03445 -0.03445 -1.85293 Item Value Threshold Converged? Maximum Force 0.008231 0.000450 NO RMS Force 0.001688 0.000300 NO Maximum Displacement 0.265418 0.001800 NO RMS Displacement 0.075173 0.001200 NO Predicted change in Energy=-1.464193D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.738289 -1.056601 -0.523661 2 6 0 -1.610243 -1.525562 0.059071 3 6 0 -0.613489 -0.624631 0.636159 4 6 0 -0.872561 0.811503 0.550967 5 6 0 -2.094089 1.251031 -0.117369 6 6 0 -2.988305 0.367504 -0.618780 7 1 0 0.814318 -2.168620 1.076523 8 1 0 -3.489043 -1.729988 -0.937640 9 1 0 -1.413258 -2.594111 0.136465 10 6 0 0.578395 -1.112910 1.100366 11 6 0 0.073640 1.719766 0.937386 12 1 0 -2.259827 2.326844 -0.185941 13 1 0 -3.906962 0.691513 -1.102820 14 1 0 0.889225 1.497119 1.614731 15 8 0 1.511103 1.113857 -0.474994 16 8 0 3.201938 -0.831768 -0.141472 17 16 0 1.960728 -0.262982 -0.555880 18 1 0 0.005104 2.769885 0.680809 19 1 0 1.206090 -0.577509 1.804663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353510 0.000000 3 C 2.458975 1.462268 0.000000 4 C 2.850541 2.499603 1.461799 0.000000 5 C 2.430068 2.823952 2.505611 1.460133 0.000000 6 C 1.449010 2.437670 2.863382 2.458011 1.353387 7 H 4.051936 2.706885 2.148594 3.464521 4.645236 8 H 1.090165 2.136612 3.459403 3.939684 3.391934 9 H 2.134341 1.089307 2.183615 3.473093 3.913193 10 C 3.693376 2.458600 1.369121 2.471938 3.770048 11 C 4.213053 3.760194 2.461520 1.367317 2.455864 12 H 3.433756 3.914464 3.478144 2.182613 1.090663 13 H 2.181084 3.397106 3.950095 3.457890 2.137916 14 H 4.924741 4.219482 2.778053 2.169229 3.458452 15 O 4.771854 4.122446 2.961569 2.612636 3.625482 16 O 5.956754 4.866072 3.899372 4.447623 5.690916 17 S 4.765672 3.837200 2.859779 3.226012 4.350409 18 H 4.859933 4.631066 3.450708 2.149980 2.711202 19 H 4.605295 3.446394 2.162981 2.796765 4.234258 6 7 8 9 10 6 C 0.000000 7 H 4.875030 0.000000 8 H 2.179881 4.771599 0.000000 9 H 3.438362 2.454963 2.491845 0.000000 10 C 4.227107 1.082013 4.591111 2.662656 0.000000 11 C 3.691311 3.960746 5.301814 4.632696 2.881908 12 H 2.134723 5.590473 4.305102 5.003641 4.641336 13 H 1.087753 5.934676 2.462846 4.306938 5.313040 14 H 4.615176 3.705796 6.008165 4.921876 2.678328 15 O 4.563156 3.696941 5.770871 4.761806 2.882741 16 O 6.323384 2.995233 6.797787 4.948044 2.916193 17 S 4.989428 2.758705 5.656664 4.159000 2.318700 18 H 4.052267 5.019985 5.922609 5.574990 3.947251 19 H 4.935491 1.793128 5.558120 3.702776 1.084753 11 12 13 14 15 11 C 0.000000 12 H 2.659977 0.000000 13 H 4.589656 2.495601 0.000000 14 H 1.083304 3.721209 5.571131 0.000000 15 O 2.104340 3.971751 5.470646 2.213725 0.000000 16 O 4.178577 6.309492 7.333556 3.722446 2.599157 17 S 3.118050 4.965595 5.969924 2.992929 1.450652 18 H 1.083180 2.465250 4.775481 1.809369 2.519195 19 H 2.704086 4.940683 6.017239 2.107264 2.854924 16 17 18 19 16 O 0.000000 17 S 1.426834 0.000000 18 H 4.885468 3.814727 0.000000 19 H 2.799196 2.498112 3.729673 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.690538 -1.168656 -0.440895 2 6 0 -1.533577 -1.559110 0.143036 3 6 0 -0.568901 -0.588601 0.658536 4 6 0 -0.893042 0.829028 0.509815 5 6 0 -2.143432 1.181884 -0.156523 6 6 0 -3.005255 0.236886 -0.599123 7 1 0 0.933127 -2.045561 1.146013 8 1 0 -3.417032 -1.893460 -0.808760 9 1 0 -1.287959 -2.613028 0.267605 10 6 0 0.650800 -1.001266 1.123863 11 6 0 0.017774 1.795428 0.835457 12 1 0 -2.358022 2.244845 -0.273191 13 1 0 -3.945030 0.496626 -1.081373 14 1 0 0.853153 1.641666 1.507800 15 8 0 1.458139 1.185452 -0.572210 16 8 0 3.239099 -0.665943 -0.177077 17 16 0 1.967332 -0.172695 -0.595609 18 1 0 -0.101571 2.827917 0.530495 19 1 0 1.265145 -0.405510 1.790454 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0010030 0.6966193 0.5958638 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.5829468891 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Method 3 DA Reactants TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999370 0.032527 -0.003555 -0.013716 Ang= 4.07 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) = -0.356352919192E-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 -0.000338745 0.000445713 -0.000170672 2 6 0.000591477 0.000213911 0.000581304 3 6 -0.003558769 0.001050712 -0.000359991 4 6 -0.000999960 -0.001471490 -0.000623017 5 6 0.000389636 0.000070290 0.000373557 6 6 -0.000122388 -0.000450782 -0.000078017 7 1 -0.000588026 -0.001063759 0.001078211 8 1 -0.000001104 -0.000015404 -0.000021803 9 1 -0.000011383 -0.000015286 -0.000018930 10 6 0.001638448 -0.001216058 0.000098425 11 6 0.000723711 0.000818909 0.000094528 12 1 -0.000012712 0.000006381 0.000012004 13 1 -0.000002871 0.000005333 -0.000006155 14 1 0.000155910 0.000002668 0.000193474 15 8 -0.000107594 0.001285462 -0.000054138 16 8 0.001110601 -0.000291251 0.000385626 17 16 0.001726303 0.000201638 -0.003133027 18 1 -0.000229028 0.000337891 0.000252897 19 1 -0.000363505 0.000085123 0.001395725 ------------------------------------------------------------------- Cartesian Forces: Max 0.003558769 RMS 0.000892628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.010556575 RMS 0.002186930 Search for a saddle point. Step number 2 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.06363 0.00568 0.00726 0.00856 0.01087 Eigenvalues --- 0.01433 0.01955 0.02162 0.02273 0.02304 Eigenvalues --- 0.02468 0.02783 0.03048 0.03200 0.03254 Eigenvalues --- 0.04953 0.06094 0.06619 0.07759 0.08155 Eigenvalues --- 0.09415 0.10329 0.10580 0.10944 0.11157 Eigenvalues --- 0.11171 0.13272 0.14785 0.14901 0.16388 Eigenvalues --- 0.17522 0.20811 0.25181 0.26249 0.26275 Eigenvalues --- 0.26629 0.27041 0.27497 0.27756 0.28063 Eigenvalues --- 0.28276 0.39824 0.40491 0.41487 0.44483 Eigenvalues --- 0.49208 0.56786 0.64495 0.68692 0.70636 Eigenvalues --- 0.76462 Eigenvectors required to have negative eigenvalues: R16 D25 D20 D28 R18 1 -0.80233 -0.23523 0.19582 -0.16946 0.16856 D18 A25 A29 A28 D26 1 0.14876 0.14785 -0.11924 -0.11912 -0.11813 RFO step: Lambda0=6.466794695D-04 Lambda=-1.03876619D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02604239 RMS(Int)= 0.00026890 Iteration 2 RMS(Cart)= 0.00029255 RMS(Int)= 0.00007933 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00007933 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55776 0.00005 0.00000 0.00187 0.00187 2.55963 R2 2.73823 -0.00084 0.00000 -0.00268 -0.00268 2.73555 R3 2.06011 0.00002 0.00000 -0.00001 -0.00001 2.06010 R4 2.76329 -0.00035 0.00000 -0.00276 -0.00276 2.76053 R5 2.05849 0.00001 0.00000 -0.00023 -0.00023 2.05826 R6 2.76240 0.00103 0.00000 -0.00710 -0.00710 2.75530 R7 2.58726 0.00225 0.00000 0.00587 0.00587 2.59314 R8 2.75925 -0.00002 0.00000 -0.00436 -0.00436 2.75489 R9 2.58386 0.00326 0.00000 0.00957 0.00957 2.59342 R10 2.55753 0.00002 0.00000 0.00222 0.00222 2.55975 R11 2.06105 0.00001 0.00000 -0.00010 -0.00010 2.06095 R12 2.05556 0.00001 0.00000 -0.00031 -0.00031 2.05525 R13 2.04471 0.00089 0.00000 0.00098 0.00098 2.04569 R14 2.04989 0.00074 0.00000 0.00016 0.00016 2.05004 R15 2.04715 0.00024 0.00000 0.00192 0.00192 2.04907 R16 3.97663 0.00340 0.00000 -0.08928 -0.08928 3.88735 R17 2.04691 0.00028 0.00000 0.00178 0.00178 2.04870 R18 2.74133 0.00112 0.00000 0.00935 0.00935 2.75068 R19 2.69632 0.00119 0.00000 0.00208 0.00208 2.69840 A1 2.10899 -0.00019 0.00000 -0.00018 -0.00018 2.10881 A2 2.12166 0.00009 0.00000 -0.00083 -0.00083 2.12083 A3 2.05254 0.00010 0.00000 0.00100 0.00101 2.05355 A4 2.12297 0.00051 0.00000 -0.00091 -0.00091 2.12206 A5 2.11903 -0.00029 0.00000 -0.00053 -0.00053 2.11849 A6 2.04100 -0.00022 0.00000 0.00145 0.00145 2.04245 A7 2.05048 -0.00010 0.00000 0.00060 0.00060 2.05107 A8 2.10306 -0.00189 0.00000 0.00066 0.00066 2.10372 A9 2.12283 0.00213 0.00000 -0.00131 -0.00131 2.12152 A10 2.06085 -0.00085 0.00000 0.00246 0.00246 2.06331 A11 2.11004 0.00514 0.00000 -0.00138 -0.00139 2.10866 A12 2.10404 -0.00415 0.00000 -0.00079 -0.00079 2.10325 A13 2.12448 0.00077 0.00000 -0.00107 -0.00107 2.12341 A14 2.04073 -0.00038 0.00000 0.00199 0.00199 2.04272 A15 2.11793 -0.00039 0.00000 -0.00093 -0.00093 2.11700 A16 2.09819 -0.00012 0.00000 -0.00090 -0.00091 2.09728 A17 2.05746 0.00006 0.00000 0.00139 0.00139 2.05886 A18 2.12753 0.00005 0.00000 -0.00049 -0.00049 2.12704 A19 2.12976 -0.00038 0.00000 -0.00495 -0.00513 2.12463 A20 2.15060 -0.00049 0.00000 -0.00469 -0.00487 2.14573 A21 1.94949 0.00020 0.00000 -0.00103 -0.00123 1.94826 A22 2.16660 0.00084 0.00000 -0.00301 -0.00346 2.16314 A23 1.66269 0.00882 0.00000 0.01811 0.01818 1.68087 A24 2.13325 -0.00127 0.00000 -0.00293 -0.00311 2.13014 A25 1.41638 -0.00056 0.00000 0.02816 0.02822 1.44460 A26 1.97686 0.00010 0.00000 0.00141 0.00125 1.97811 A27 1.73491 -0.00632 0.00000 -0.01023 -0.01020 1.72471 A28 2.12049 0.01056 0.00000 0.00879 0.00879 2.12928 A29 2.25465 -0.00054 0.00000 -0.01024 -0.01024 2.24440 D1 0.02008 -0.00045 0.00000 0.00056 0.00056 0.02064 D2 3.14057 -0.00078 0.00000 0.00081 0.00081 3.14138 D3 -3.12222 0.00004 0.00000 0.00036 0.00036 -3.12186 D4 -0.00173 -0.00029 0.00000 0.00060 0.00060 -0.00112 D5 -0.00538 0.00030 0.00000 0.00122 0.00121 -0.00416 D6 3.13425 0.00042 0.00000 0.00125 0.00125 3.13550 D7 3.13690 -0.00017 0.00000 0.00141 0.00141 3.13831 D8 -0.00666 -0.00005 0.00000 0.00144 0.00144 -0.00522 D9 -0.00961 -0.00016 0.00000 -0.00222 -0.00222 -0.01183 D10 -3.02801 -0.00160 0.00000 -0.00165 -0.00165 -3.02966 D11 -3.13101 0.00015 0.00000 -0.00244 -0.00244 -3.13344 D12 0.13378 -0.00128 0.00000 -0.00187 -0.00187 0.13191 D13 -0.01431 0.00091 0.00000 0.00211 0.00211 -0.01220 D14 -3.01897 0.00005 0.00000 -0.00015 -0.00015 -3.01912 D15 3.00261 0.00206 0.00000 0.00168 0.00168 3.00429 D16 -0.00206 0.00120 0.00000 -0.00058 -0.00058 -0.00263 D17 -0.02232 -0.00052 0.00000 -0.01255 -0.01252 -0.03484 D18 -2.78999 0.00171 0.00000 0.02377 0.02374 -2.76625 D19 -3.03553 -0.00184 0.00000 -0.01210 -0.01207 -3.04760 D20 0.47998 0.00040 0.00000 0.02423 0.02420 0.50418 D21 0.02921 -0.00109 0.00000 -0.00045 -0.00045 0.02876 D22 -3.12306 -0.00075 0.00000 -0.00126 -0.00126 -3.12432 D23 3.03436 0.00053 0.00000 0.00174 0.00175 3.03611 D24 -0.11791 0.00086 0.00000 0.00094 0.00094 -0.11697 D25 -0.37861 0.00029 0.00000 -0.03193 -0.03189 -0.41050 D26 1.06774 0.00555 0.00000 0.01424 0.01423 1.08197 D27 2.89333 0.00354 0.00000 0.01334 0.01332 2.90665 D28 2.90330 -0.00087 0.00000 -0.03449 -0.03445 2.86885 D29 -1.93354 0.00439 0.00000 0.01168 0.01166 -1.92187 D30 -0.10795 0.00237 0.00000 0.01078 0.01076 -0.09719 D31 -0.01974 0.00048 0.00000 -0.00120 -0.00120 -0.02094 D32 3.12390 0.00036 0.00000 -0.00124 -0.00124 3.12266 D33 3.13301 0.00013 0.00000 -0.00038 -0.00038 3.13262 D34 -0.00654 0.00000 0.00000 -0.00042 -0.00042 -0.00696 D35 -0.97044 -0.00040 0.00000 -0.02275 -0.02301 -0.99346 D36 1.18991 -0.00066 0.00000 -0.02788 -0.02759 1.16233 D37 -3.13330 0.00002 0.00000 -0.02217 -0.02219 3.12769 D38 -1.85293 -0.00005 0.00000 0.03507 0.03507 -1.81785 Item Value Threshold Converged? Maximum Force 0.010557 0.000450 NO RMS Force 0.002187 0.000300 NO Maximum Displacement 0.135932 0.001800 NO RMS Displacement 0.025973 0.001200 NO Predicted change in Energy=-1.963039D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.752578 -1.055726 -0.515816 2 6 0 -1.623922 -1.530727 0.063127 3 6 0 -0.619424 -0.634466 0.630280 4 6 0 -0.867150 0.799426 0.538199 5 6 0 -2.086432 1.247206 -0.123691 6 6 0 -2.992209 0.368393 -0.615720 7 1 0 0.793734 -2.188687 1.082883 8 1 0 -3.509978 -1.726108 -0.922483 9 1 0 -1.434529 -2.600319 0.143279 10 6 0 0.574025 -1.128738 1.093302 11 6 0 0.092206 1.704450 0.917668 12 1 0 -2.244329 2.323869 -0.196438 13 1 0 -3.911148 0.698560 -1.094672 14 1 0 0.891467 1.482418 1.615974 15 8 0 1.499626 1.137646 -0.471413 16 8 0 3.239185 -0.759836 -0.118670 17 16 0 1.988571 -0.230510 -0.560005 18 1 0 0.022994 2.756317 0.664468 19 1 0 1.194366 -0.598827 1.808314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354499 0.000000 3 C 2.457914 1.460809 0.000000 4 C 2.847346 2.495598 1.458044 0.000000 5 C 2.429199 2.822362 2.502254 1.457826 0.000000 6 C 1.447591 2.437150 2.861530 2.456256 1.354561 7 H 4.051638 2.705157 2.148829 3.461796 4.642902 8 H 1.090158 2.137009 3.458042 3.936553 3.391923 9 H 2.134814 1.089184 2.183150 3.469315 3.911483 10 C 3.696063 2.460452 1.372229 2.470412 3.768848 11 C 4.215002 3.760546 2.461613 1.372381 2.457634 12 H 3.432489 3.912824 3.474986 2.181798 1.090608 13 H 2.180568 3.397297 3.948147 3.455773 2.138552 14 H 4.926030 4.221085 2.781292 2.172742 3.456826 15 O 4.784777 4.142764 2.973968 2.595253 3.604543 16 O 6.012196 4.927183 3.932621 4.441256 5.691260 17 S 4.812632 3.889596 2.895099 3.228306 4.356566 18 H 4.860920 4.631705 3.451273 2.153538 2.710773 19 H 4.603119 3.443379 2.163069 2.796096 4.231326 6 7 8 9 10 6 C 0.000000 7 H 4.874144 0.000000 8 H 2.179248 4.770472 0.000000 9 H 3.437397 2.453050 2.491502 0.000000 10 C 4.228496 1.082531 4.593399 2.665030 0.000000 11 C 3.694583 3.959287 5.303830 4.632671 2.879227 12 H 2.135183 5.588350 4.304802 5.001881 4.639724 13 H 1.087591 5.934127 2.463656 4.306828 5.314416 14 H 4.615674 3.710896 6.009253 4.924209 2.681807 15 O 4.559513 3.738798 5.787977 4.791607 2.905437 16 O 6.352183 3.076617 6.865201 5.029871 2.950939 17 S 5.016967 2.821554 5.709837 4.222347 2.353970 18 H 4.053703 5.022169 5.923887 5.575802 3.947301 19 H 4.933444 1.792877 5.555076 3.699919 1.084837 11 12 13 14 15 11 C 0.000000 12 H 2.661637 0.000000 13 H 4.592186 2.495343 0.000000 14 H 1.084319 3.718346 5.570201 0.000000 15 O 2.057096 3.936996 5.464222 2.201343 0.000000 16 O 4.129185 6.291598 7.362524 3.680825 2.598255 17 S 3.086063 4.957266 5.996309 2.978699 1.455599 18 H 1.084124 2.463519 4.775606 1.811747 2.467947 19 H 2.704273 4.938199 6.014717 2.111948 2.881957 16 17 18 19 16 O 0.000000 17 S 1.427934 0.000000 18 H 4.829132 3.779413 0.000000 19 H 2.814333 2.524946 3.733295 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.728024 -1.127874 -0.454209 2 6 0 -1.576402 -1.553531 0.117849 3 6 0 -0.589409 -0.612969 0.642396 4 6 0 -0.880713 0.809993 0.515064 5 6 0 -2.123489 1.203495 -0.137562 6 6 0 -3.011081 0.285338 -0.589230 7 1 0 0.876202 -2.112285 1.113038 8 1 0 -3.472035 -1.831074 -0.828911 9 1 0 -1.354315 -2.614515 0.224209 10 6 0 0.625606 -1.059266 1.097996 11 6 0 0.057782 1.752724 0.852574 12 1 0 -2.314184 2.272663 -0.237266 13 1 0 -3.947180 0.575162 -1.061009 14 1 0 0.874740 1.573654 1.542690 15 8 0 1.457956 1.188044 -0.544671 16 8 0 3.258219 -0.647614 -0.170048 17 16 0 1.985401 -0.167337 -0.603942 18 1 0 -0.046552 2.794608 0.571650 19 1 0 1.241901 -0.491717 1.787153 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0177262 0.6902197 0.5914260 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3566769994 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Method 3 DA Reactants TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999927 -0.011238 0.000410 0.004456 Ang= -1.39 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) = -0.373063099494E-02 A.U. after 16 cycles NFock= 15 Conv=0.39D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000102796 0.000110739 -0.000051361 2 6 0.000106152 0.000027321 0.000140513 3 6 -0.000377933 0.000326056 -0.000507383 4 6 -0.000025130 -0.000027686 -0.000002201 5 6 0.000072353 0.000021019 0.000005501 6 6 -0.000020182 -0.000126627 0.000002044 7 1 0.000183851 0.000093330 -0.000121362 8 1 0.000001348 0.000000330 -0.000007365 9 1 0.000004697 -0.000004575 -0.000007026 10 6 0.001024922 0.000064519 -0.000342758 11 6 0.000412180 0.000099801 -0.000077250 12 1 0.000003603 0.000003825 -0.000010143 13 1 -0.000005988 0.000001686 -0.000004109 14 1 -0.000103175 -0.000013399 -0.000002660 15 8 -0.000660401 0.000254460 0.000428324 16 8 -0.000081393 -0.000081769 0.000113400 17 16 -0.000600753 -0.000585509 0.000648731 18 1 0.000069785 -0.000125564 -0.000163477 19 1 0.000098861 -0.000037958 -0.000041417 ------------------------------------------------------------------- Cartesian Forces: Max 0.001024922 RMS 0.000261879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003475690 RMS 0.000757470 Search for a saddle point. Step number 3 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.11014 0.00626 0.00751 0.00855 0.01087 Eigenvalues --- 0.01586 0.01975 0.02232 0.02279 0.02351 Eigenvalues --- 0.02477 0.02782 0.03047 0.03168 0.03278 Eigenvalues --- 0.05122 0.06104 0.06626 0.07775 0.08208 Eigenvalues --- 0.09627 0.10329 0.10580 0.10944 0.11158 Eigenvalues --- 0.11171 0.13292 0.14785 0.14911 0.16395 Eigenvalues --- 0.17548 0.21215 0.25764 0.26255 0.26323 Eigenvalues --- 0.26637 0.27292 0.27501 0.27767 0.28063 Eigenvalues --- 0.28764 0.39857 0.40507 0.41820 0.44490 Eigenvalues --- 0.49351 0.57186 0.64495 0.68735 0.70680 Eigenvalues --- 0.76792 Eigenvectors required to have negative eigenvalues: R16 D20 D25 D18 R18 1 -0.73398 0.24410 -0.22234 0.19047 0.17686 D28 A28 A25 D26 A27 1 -0.16787 -0.16396 0.14196 -0.13922 0.13686 RFO step: Lambda0=1.134475898D-04 Lambda=-1.12854616D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00630213 RMS(Int)= 0.00002073 Iteration 2 RMS(Cart)= 0.00002285 RMS(Int)= 0.00000948 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000948 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55963 0.00020 0.00000 -0.00019 -0.00019 2.55944 R2 2.73555 0.00007 0.00000 0.00041 0.00041 2.73596 R3 2.06010 0.00000 0.00000 0.00001 0.00001 2.06011 R4 2.76053 -0.00013 0.00000 0.00012 0.00012 2.76065 R5 2.05826 0.00000 0.00000 0.00012 0.00012 2.05838 R6 2.75530 -0.00054 0.00000 0.00158 0.00158 2.75689 R7 2.59314 0.00092 0.00000 0.00014 0.00014 2.59328 R8 2.75489 -0.00013 0.00000 0.00122 0.00122 2.75611 R9 2.59342 -0.00071 0.00000 -0.00250 -0.00250 2.59093 R10 2.55975 0.00012 0.00000 -0.00046 -0.00046 2.55929 R11 2.06095 0.00000 0.00000 0.00004 0.00004 2.06100 R12 2.05525 0.00001 0.00000 0.00013 0.00013 2.05538 R13 2.04569 -0.00005 0.00000 0.00026 0.00026 2.04594 R14 2.05004 0.00001 0.00000 0.00058 0.00058 2.05062 R15 2.04907 -0.00008 0.00000 -0.00063 -0.00063 2.04844 R16 3.88735 -0.00161 0.00000 0.03050 0.03050 3.91785 R17 2.04870 -0.00009 0.00000 -0.00058 -0.00058 2.04812 R18 2.75068 0.00035 0.00000 -0.00196 -0.00196 2.74872 R19 2.69840 -0.00001 0.00000 0.00017 0.00017 2.69857 A1 2.10881 0.00003 0.00000 -0.00007 -0.00007 2.10874 A2 2.12083 -0.00001 0.00000 0.00017 0.00017 2.12100 A3 2.05355 -0.00002 0.00000 -0.00010 -0.00010 2.05345 A4 2.12206 -0.00015 0.00000 0.00028 0.00028 2.12234 A5 2.11849 0.00008 0.00000 -0.00009 -0.00009 2.11840 A6 2.04245 0.00007 0.00000 -0.00018 -0.00018 2.04227 A7 2.05107 0.00003 0.00000 0.00008 0.00008 2.05115 A8 2.10372 0.00058 0.00000 -0.00052 -0.00052 2.10320 A9 2.12152 -0.00066 0.00000 0.00056 0.00056 2.12209 A10 2.06331 0.00036 0.00000 -0.00083 -0.00083 2.06248 A11 2.10866 -0.00184 0.00000 0.00147 0.00147 2.11013 A12 2.10325 0.00143 0.00000 -0.00039 -0.00039 2.10286 A13 2.12341 -0.00027 0.00000 0.00031 0.00031 2.12371 A14 2.04272 0.00014 0.00000 -0.00048 -0.00048 2.04224 A15 2.11700 0.00014 0.00000 0.00018 0.00018 2.11717 A16 2.09728 -0.00001 0.00000 0.00023 0.00023 2.09751 A17 2.05886 0.00000 0.00000 -0.00027 -0.00027 2.05858 A18 2.12704 0.00000 0.00000 0.00005 0.00005 2.12709 A19 2.12463 0.00015 0.00000 0.00101 0.00101 2.12564 A20 2.14573 0.00007 0.00000 -0.00004 -0.00004 2.14569 A21 1.94826 -0.00013 0.00000 -0.00039 -0.00039 1.94787 A22 2.16314 -0.00032 0.00000 0.00123 0.00116 2.16431 A23 1.68087 -0.00322 0.00000 -0.00562 -0.00561 1.67526 A24 2.13014 0.00049 0.00000 0.00078 0.00075 2.13089 A25 1.44460 0.00031 0.00000 -0.01100 -0.01099 1.43361 A26 1.97811 -0.00001 0.00000 0.00036 0.00033 1.97844 A27 1.72471 0.00220 0.00000 0.00251 0.00251 1.72722 A28 2.12928 -0.00348 0.00000 0.00007 0.00007 2.12935 A29 2.24440 0.00016 0.00000 0.00124 0.00124 2.24565 D1 0.02064 0.00014 0.00000 -0.00051 -0.00051 0.02014 D2 3.14138 0.00027 0.00000 -0.00007 -0.00007 3.14131 D3 -3.12186 -0.00003 0.00000 -0.00043 -0.00043 -3.12229 D4 -0.00112 0.00010 0.00000 0.00001 0.00001 -0.00112 D5 -0.00416 -0.00011 0.00000 -0.00078 -0.00078 -0.00495 D6 3.13550 -0.00014 0.00000 -0.00075 -0.00076 3.13474 D7 3.13831 0.00006 0.00000 -0.00086 -0.00086 3.13745 D8 -0.00522 0.00002 0.00000 -0.00083 -0.00083 -0.00605 D9 -0.01183 0.00009 0.00000 0.00194 0.00194 -0.00989 D10 -3.02966 0.00053 0.00000 0.00080 0.00080 -3.02887 D11 -3.13344 -0.00003 0.00000 0.00152 0.00152 -3.13192 D12 0.13191 0.00041 0.00000 0.00038 0.00038 0.13229 D13 -0.01220 -0.00035 0.00000 -0.00209 -0.00209 -0.01429 D14 -3.01912 -0.00006 0.00000 -0.00421 -0.00421 -3.02333 D15 3.00429 -0.00070 0.00000 -0.00101 -0.00101 3.00327 D16 -0.00263 -0.00041 0.00000 -0.00313 -0.00313 -0.00577 D17 -0.03484 -0.00001 0.00000 -0.00010 -0.00010 -0.03494 D18 -2.76625 -0.00027 0.00000 -0.00180 -0.00180 -2.76805 D19 -3.04760 0.00039 0.00000 -0.00125 -0.00125 -3.04885 D20 0.50418 0.00013 0.00000 -0.00295 -0.00295 0.50122 D21 0.02876 0.00039 0.00000 0.00091 0.00091 0.02967 D22 -3.12432 0.00027 0.00000 0.00111 0.00111 -3.12321 D23 3.03611 -0.00016 0.00000 0.00317 0.00317 3.03928 D24 -0.11697 -0.00028 0.00000 0.00337 0.00337 -0.11360 D25 -0.41050 -0.00011 0.00000 0.01375 0.01375 -0.39674 D26 1.08197 -0.00190 0.00000 -0.00320 -0.00320 1.07877 D27 2.90665 -0.00126 0.00000 -0.00374 -0.00374 2.90290 D28 2.86885 0.00028 0.00000 0.01161 0.01161 2.88046 D29 -1.92187 -0.00151 0.00000 -0.00534 -0.00534 -1.92721 D30 -0.09719 -0.00088 0.00000 -0.00588 -0.00588 -0.10307 D31 -0.02094 -0.00016 0.00000 0.00055 0.00055 -0.02040 D32 3.12266 -0.00012 0.00000 0.00052 0.00052 3.12318 D33 3.13262 -0.00003 0.00000 0.00034 0.00034 3.13296 D34 -0.00696 0.00000 0.00000 0.00031 0.00031 -0.00665 D35 -0.99346 0.00028 0.00000 0.00913 0.00910 -0.98436 D36 1.16233 0.00022 0.00000 0.01027 0.01031 1.17263 D37 3.12769 0.00009 0.00000 0.00919 0.00919 3.13688 D38 -1.81785 0.00032 0.00000 -0.00484 -0.00484 -1.82269 Item Value Threshold Converged? Maximum Force 0.003476 0.000450 NO RMS Force 0.000757 0.000300 NO Maximum Displacement 0.034696 0.001800 NO RMS Displacement 0.006299 0.001200 NO Predicted change in Energy= 3.109512D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.749956 -1.055938 -0.517001 2 6 0 -1.621080 -1.529337 0.062585 3 6 0 -0.617842 -0.631962 0.630373 4 6 0 -0.868321 0.802439 0.540435 5 6 0 -2.088360 1.248117 -0.122901 6 6 0 -2.991682 0.368073 -0.616569 7 1 0 0.797801 -2.185195 1.082283 8 1 0 -3.506141 -1.727224 -0.924450 9 1 0 -1.430183 -2.598742 0.142536 10 6 0 0.576126 -1.125519 1.093033 11 6 0 0.085680 1.709242 0.924350 12 1 0 -2.248020 2.324582 -0.195094 13 1 0 -3.910553 0.696793 -1.096806 14 1 0 0.890604 1.486488 1.615370 15 8 0 1.506155 1.132608 -0.471375 16 8 0 3.231855 -0.778196 -0.123106 17 16 0 1.985280 -0.237739 -0.562657 18 1 0 0.016215 2.760533 0.670131 19 1 0 1.196897 -0.594682 1.807448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354396 0.000000 3 C 2.458075 1.460873 0.000000 4 C 2.848207 2.496430 1.458881 0.000000 5 C 2.429340 2.822589 2.502907 1.458472 0.000000 6 C 1.447809 2.437204 2.861826 2.456826 1.354318 7 H 4.052100 2.705720 2.149605 3.463454 4.644354 8 H 1.090163 2.137020 3.458228 3.937407 3.391938 9 H 2.134721 1.089247 2.183141 3.470164 3.911774 10 C 3.695926 2.460204 1.372302 2.471601 3.769898 11 C 4.214801 3.760859 2.462235 1.371059 2.456791 12 H 3.432707 3.913073 3.475633 2.182084 1.090632 13 H 2.180648 3.397283 3.948504 3.456429 2.138420 14 H 4.925913 4.220770 2.780911 2.171918 3.457258 15 O 4.786052 4.141335 2.973032 2.602096 3.613214 16 O 6.001196 4.914231 3.925466 4.444112 5.693034 17 S 4.805621 3.881363 2.890497 3.231380 4.358405 18 H 4.860703 4.631720 3.451468 2.152524 2.710265 19 H 4.603636 3.443707 2.163371 2.796854 4.232620 6 7 8 9 10 6 C 0.000000 7 H 4.874983 0.000000 8 H 2.179387 4.770811 0.000000 9 H 3.437515 2.453173 2.491507 0.000000 10 C 4.228807 1.082667 4.593168 2.664414 0.000000 11 C 3.693687 3.962158 5.303635 4.633335 2.881816 12 H 2.135088 5.589884 4.304876 5.002196 4.640934 13 H 1.087662 5.934887 2.463557 4.306826 5.314744 14 H 4.615686 3.711341 6.009160 4.923860 2.682222 15 O 4.564661 3.731411 5.788525 4.787685 2.900252 16 O 6.347429 3.058958 6.851525 5.011940 2.941517 17 S 5.013987 2.812208 5.701330 4.211534 2.348441 18 H 4.053012 5.024039 5.923652 5.576042 3.948892 19 H 4.934263 1.793007 5.555581 3.699964 1.085142 11 12 13 14 15 11 C 0.000000 12 H 2.660443 0.000000 13 H 4.591298 2.495356 0.000000 14 H 1.083988 3.719024 5.570515 0.000000 15 O 2.073235 3.948539 5.470085 2.204233 0.000000 16 O 4.145229 6.297733 7.357831 3.692229 2.598173 17 S 3.100065 4.961997 5.993289 2.985813 1.454559 18 H 1.083820 2.462809 4.774998 1.811415 2.484572 19 H 2.706054 4.939608 6.015700 2.112339 2.876144 16 17 18 19 16 O 0.000000 17 S 1.428022 0.000000 18 H 4.846872 3.792969 0.000000 19 H 2.811009 2.523163 3.734296 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.720524 -1.137958 -0.450723 2 6 0 -1.567472 -1.554914 0.124609 3 6 0 -0.585446 -0.607050 0.645501 4 6 0 -0.884582 0.814675 0.513034 5 6 0 -2.129164 1.198196 -0.143524 6 6 0 -3.010726 0.273353 -0.592625 7 1 0 0.887803 -2.097599 1.123627 8 1 0 -3.460561 -1.846624 -0.823007 9 1 0 -1.340094 -2.614305 0.236187 10 6 0 0.631444 -1.045913 1.103532 11 6 0 0.044979 1.764248 0.850714 12 1 0 -2.325434 2.265912 -0.248116 13 1 0 -3.947541 0.555909 -1.067544 14 1 0 0.867805 1.590845 1.534761 15 8 0 1.461151 1.188008 -0.549539 16 8 0 3.254396 -0.653096 -0.168608 17 16 0 1.983757 -0.168325 -0.604176 18 1 0 -0.063246 2.803699 0.563498 19 1 0 1.245723 -0.471744 1.789481 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0122818 0.6908652 0.5918186 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3261066859 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Method 3 DA Reactants TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002710 0.000077 -0.001069 Ang= 0.33 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) = -0.372783319983E-02 A.U. after 15 cycles NFock= 14 Conv=0.33D-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 0.000013565 -0.000014944 0.000008850 2 6 -0.000030678 -0.000013288 -0.000023540 3 6 0.000164558 -0.000017059 -0.000053085 4 6 -0.000041081 0.000105865 0.000089077 5 6 0.000000961 -0.000010847 -0.000027491 6 6 -0.000000451 0.000019389 0.000001766 7 1 0.000061057 0.000066223 -0.000064169 8 1 -0.000000210 -0.000000927 -0.000000670 9 1 0.000002252 0.000000749 -0.000002231 10 6 -0.000024969 0.000056336 -0.000038174 11 6 0.000239882 -0.000104478 -0.000214992 12 1 -0.000000158 0.000000389 -0.000004563 13 1 -0.000000451 0.000000394 0.000003466 14 1 -0.000058180 -0.000002176 0.000071424 15 8 -0.000215012 0.000020653 0.000031724 16 8 -0.000021472 -0.000001870 -0.000019098 17 16 -0.000134272 -0.000094215 0.000334209 18 1 -0.000013699 0.000003865 0.000015504 19 1 0.000058357 -0.000014060 -0.000108007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000334209 RMS 0.000083554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000976421 RMS 0.000195497 Search for a saddle point. Step number 4 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.08729 0.00648 0.00774 0.00840 0.01084 Eigenvalues --- 0.01659 0.01978 0.02257 0.02274 0.02401 Eigenvalues --- 0.02548 0.02745 0.03040 0.03137 0.03340 Eigenvalues --- 0.05159 0.06105 0.06630 0.07762 0.08172 Eigenvalues --- 0.09552 0.10329 0.10581 0.10944 0.11158 Eigenvalues --- 0.11171 0.13302 0.14785 0.14904 0.16398 Eigenvalues --- 0.17558 0.21034 0.25536 0.26252 0.26296 Eigenvalues --- 0.26634 0.27160 0.27499 0.27758 0.28063 Eigenvalues --- 0.28490 0.39875 0.40511 0.41738 0.44500 Eigenvalues --- 0.49337 0.57180 0.64495 0.68700 0.70681 Eigenvalues --- 0.76897 Eigenvectors required to have negative eigenvalues: R16 D20 D18 D25 R18 1 -0.70112 0.30792 0.25604 -0.19410 0.18084 D28 A29 D26 A28 A27 1 -0.15709 -0.15187 -0.14216 -0.13733 0.13042 RFO step: Lambda0=8.118054041D-06 Lambda=-7.85515109D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00142653 RMS(Int)= 0.00000229 Iteration 2 RMS(Cart)= 0.00000205 RMS(Int)= 0.00000088 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55944 0.00001 0.00000 -0.00023 -0.00023 2.55921 R2 2.73596 0.00005 0.00000 0.00032 0.00032 2.73628 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76065 0.00002 0.00000 0.00038 0.00038 2.76103 R5 2.05838 0.00000 0.00000 0.00002 0.00002 2.05840 R6 2.75689 -0.00009 0.00000 0.00085 0.00085 2.75773 R7 2.59328 -0.00003 0.00000 -0.00071 -0.00071 2.59257 R8 2.75611 -0.00001 0.00000 0.00043 0.00043 2.75655 R9 2.59093 -0.00020 0.00000 -0.00091 -0.00091 2.59001 R10 2.55929 0.00001 0.00000 -0.00025 -0.00025 2.55904 R11 2.06100 0.00000 0.00000 0.00002 0.00002 2.06101 R12 2.05538 0.00000 0.00000 0.00002 0.00002 2.05540 R13 2.04594 -0.00005 0.00000 -0.00009 -0.00009 2.04585 R14 2.05062 -0.00004 0.00000 -0.00011 -0.00011 2.05051 R15 2.04844 0.00000 0.00000 -0.00013 -0.00013 2.04831 R16 3.91785 -0.00047 0.00000 0.00759 0.00759 3.92544 R17 2.04812 0.00000 0.00000 -0.00007 -0.00007 2.04805 R18 2.74872 0.00002 0.00000 -0.00104 -0.00104 2.74768 R19 2.69857 -0.00002 0.00000 -0.00026 -0.00026 2.69831 A1 2.10874 0.00001 0.00000 0.00002 0.00002 2.10876 A2 2.12100 -0.00001 0.00000 0.00010 0.00010 2.12109 A3 2.05345 -0.00001 0.00000 -0.00012 -0.00012 2.05333 A4 2.12234 -0.00004 0.00000 0.00014 0.00014 2.12248 A5 2.11840 0.00002 0.00000 0.00005 0.00005 2.11845 A6 2.04227 0.00002 0.00000 -0.00018 -0.00018 2.04209 A7 2.05115 0.00001 0.00000 -0.00013 -0.00013 2.05102 A8 2.10320 0.00013 0.00000 -0.00021 -0.00021 2.10299 A9 2.12209 -0.00015 0.00000 0.00042 0.00042 2.12251 A10 2.06248 0.00006 0.00000 -0.00026 -0.00026 2.06222 A11 2.11013 -0.00040 0.00000 0.00015 0.00015 2.11028 A12 2.10286 0.00032 0.00000 0.00004 0.00004 2.10289 A13 2.12371 -0.00005 0.00000 0.00016 0.00016 2.12388 A14 2.04224 0.00003 0.00000 -0.00022 -0.00022 2.04203 A15 2.11717 0.00002 0.00000 0.00005 0.00005 2.11723 A16 2.09751 0.00000 0.00000 0.00007 0.00007 2.09758 A17 2.05858 0.00000 0.00000 -0.00014 -0.00014 2.05844 A18 2.12709 0.00000 0.00000 0.00007 0.00007 2.12716 A19 2.12564 0.00004 0.00000 0.00073 0.00073 2.12637 A20 2.14569 0.00006 0.00000 0.00100 0.00099 2.14668 A21 1.94787 -0.00004 0.00000 0.00007 0.00006 1.94794 A22 2.16431 -0.00004 0.00000 0.00019 0.00019 2.16449 A23 1.67526 -0.00076 0.00000 -0.00164 -0.00164 1.67362 A24 2.13089 0.00006 0.00000 0.00024 0.00024 2.13113 A25 1.43361 0.00007 0.00000 -0.00129 -0.00129 1.43232 A26 1.97844 0.00000 0.00000 -0.00019 -0.00019 1.97824 A27 1.72722 0.00060 0.00000 0.00144 0.00144 1.72866 A28 2.12935 -0.00098 0.00000 -0.00087 -0.00087 2.12848 A29 2.24565 0.00004 0.00000 0.00140 0.00140 2.24705 D1 0.02014 0.00004 0.00000 -0.00009 -0.00009 0.02004 D2 3.14131 0.00008 0.00000 0.00000 0.00000 3.14131 D3 -3.12229 -0.00001 0.00000 -0.00012 -0.00012 -3.12241 D4 -0.00112 0.00003 0.00000 -0.00003 -0.00003 -0.00115 D5 -0.00495 -0.00003 0.00000 -0.00013 -0.00013 -0.00507 D6 3.13474 -0.00004 0.00000 -0.00016 -0.00016 3.13459 D7 3.13745 0.00002 0.00000 -0.00010 -0.00010 3.13735 D8 -0.00605 0.00001 0.00000 -0.00013 -0.00013 -0.00617 D9 -0.00989 0.00003 0.00000 0.00039 0.00039 -0.00950 D10 -3.02887 0.00016 0.00000 -0.00040 -0.00040 -3.02927 D11 -3.13192 -0.00001 0.00000 0.00030 0.00030 -3.13162 D12 0.13229 0.00012 0.00000 -0.00049 -0.00049 0.13180 D13 -0.01429 -0.00010 0.00000 -0.00047 -0.00047 -0.01476 D14 -3.02333 -0.00001 0.00000 0.00016 0.00016 -3.02317 D15 3.00327 -0.00021 0.00000 0.00029 0.00029 3.00356 D16 -0.00577 -0.00012 0.00000 0.00091 0.00091 -0.00485 D17 -0.03494 0.00002 0.00000 0.00123 0.00123 -0.03371 D18 -2.76805 -0.00016 0.00000 -0.00428 -0.00428 -2.77233 D19 -3.04885 0.00015 0.00000 0.00045 0.00045 -3.04840 D20 0.50122 -0.00003 0.00000 -0.00506 -0.00506 0.49616 D21 0.02967 0.00011 0.00000 0.00027 0.00027 0.02994 D22 -3.12321 0.00007 0.00000 0.00037 0.00037 -3.12283 D23 3.03928 -0.00003 0.00000 -0.00034 -0.00034 3.03894 D24 -0.11360 -0.00007 0.00000 -0.00024 -0.00024 -0.11384 D25 -0.39674 -0.00010 0.00000 0.00252 0.00252 -0.39422 D26 1.07877 -0.00053 0.00000 -0.00012 -0.00012 1.07864 D27 2.90290 -0.00029 0.00000 0.00058 0.00058 2.90348 D28 2.88046 0.00001 0.00000 0.00319 0.00319 2.88365 D29 -1.92721 -0.00042 0.00000 0.00054 0.00054 -1.92667 D30 -0.10307 -0.00018 0.00000 0.00124 0.00124 -0.10183 D31 -0.02040 -0.00005 0.00000 0.00002 0.00002 -0.02037 D32 3.12318 -0.00004 0.00000 0.00006 0.00006 3.12323 D33 3.13296 -0.00001 0.00000 -0.00008 -0.00008 3.13288 D34 -0.00665 0.00000 0.00000 -0.00005 -0.00005 -0.00670 D35 -0.98436 -0.00006 0.00000 -0.00187 -0.00187 -0.98623 D36 1.17263 -0.00002 0.00000 -0.00156 -0.00156 1.17107 D37 3.13688 -0.00007 0.00000 -0.00203 -0.00203 3.13485 D38 -1.82269 -0.00002 0.00000 -0.00139 -0.00139 -1.82408 Item Value Threshold Converged? Maximum Force 0.000976 0.000450 NO RMS Force 0.000195 0.000300 YES Maximum Displacement 0.004434 0.001800 NO RMS Displacement 0.001427 0.001200 NO Predicted change in Energy= 1.318975D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.749329 -1.055914 -0.517489 2 6 0 -1.620769 -1.529120 0.062588 3 6 0 -0.617736 -0.631650 0.631109 4 6 0 -0.868736 0.803142 0.541587 5 6 0 -2.088734 1.248385 -0.122623 6 6 0 -2.991366 0.368220 -0.616980 7 1 0 0.797947 -2.184840 1.083278 8 1 0 -3.505186 -1.727215 -0.925519 9 1 0 -1.429639 -2.598497 0.142493 10 6 0 0.575425 -1.125396 1.094539 11 6 0 0.084470 1.709954 0.925733 12 1 0 -2.248590 2.324831 -0.194806 13 1 0 -3.910026 0.696657 -1.097834 14 1 0 0.890741 1.486940 1.614990 15 8 0 1.506080 1.130701 -0.473722 16 8 0 3.232055 -0.780143 -0.125165 17 16 0 1.984975 -0.239314 -0.562364 18 1 0 0.014521 2.761384 0.672377 19 1 0 1.198372 -0.593784 1.806392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354274 0.000000 3 C 2.458244 1.461076 0.000000 4 C 2.848571 2.496886 1.459330 0.000000 5 C 2.429423 2.822734 2.503294 1.458702 0.000000 6 C 1.447977 2.437262 2.862094 2.457029 1.354187 7 H 4.052171 2.705913 2.149654 3.464000 4.644799 8 H 1.090163 2.136966 3.458428 3.937762 3.391927 9 H 2.134647 1.089258 2.183213 3.470595 3.911929 10 C 3.695599 2.459916 1.371928 2.471967 3.770155 11 C 4.214656 3.760912 2.462318 1.370576 2.456606 12 H 3.432826 3.913227 3.476003 2.182157 1.090642 13 H 2.180716 3.397258 3.948774 3.456658 2.138351 14 H 4.925817 4.220694 2.780638 2.171528 3.457380 15 O 4.784527 4.139984 2.972731 2.603440 3.613835 16 O 6.000577 4.913870 3.926180 4.446104 5.694360 17 S 4.804423 3.880149 2.890054 3.232506 4.359097 18 H 4.860700 4.631894 3.451686 2.152199 2.710143 19 H 4.604164 3.444309 2.163556 2.797154 4.233173 6 7 8 9 10 6 C 0.000000 7 H 4.875231 0.000000 8 H 2.179462 4.770916 0.000000 9 H 3.437615 2.453228 2.491521 0.000000 10 C 4.228734 1.082618 4.592844 2.663963 0.000000 11 C 3.693370 3.962737 5.303480 4.633437 2.882489 12 H 2.135011 5.590350 4.304886 5.002360 4.641286 13 H 1.087671 5.935089 2.463482 4.306828 5.314664 14 H 4.615623 3.711239 6.009089 4.923739 2.682274 15 O 4.563871 3.730753 5.786587 4.785926 2.900955 16 O 6.347565 3.059148 6.850396 5.010932 2.943562 17 S 5.013586 2.811093 5.699789 4.209769 2.348893 18 H 4.052781 5.024711 5.923608 5.576262 3.949670 19 H 4.934784 1.792957 5.556210 3.700524 1.085085 11 12 13 14 15 11 C 0.000000 12 H 2.660235 0.000000 13 H 4.591034 2.495351 0.000000 14 H 1.083921 3.719250 5.570577 0.000000 15 O 2.077253 3.949846 5.469197 2.206415 0.000000 16 O 4.148766 6.299459 7.357741 3.694531 2.598425 17 S 3.102579 4.963165 5.992813 2.986331 1.454009 18 H 1.083783 2.462572 4.774810 1.811212 2.489461 19 H 2.706205 4.940106 6.016270 2.112033 2.875318 16 17 18 19 16 O 0.000000 17 S 1.427883 0.000000 18 H 4.850877 3.796243 0.000000 19 H 2.810962 2.520992 3.734252 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.718929 -1.139643 -0.451001 2 6 0 -1.566019 -1.555249 0.125307 3 6 0 -0.584943 -0.606274 0.646535 4 6 0 -0.885560 0.815551 0.513536 5 6 0 -2.130233 1.197344 -0.144364 6 6 0 -3.010387 0.271495 -0.593760 7 1 0 0.889278 -2.095458 1.126133 8 1 0 -3.458086 -1.849072 -0.823574 9 1 0 -1.337704 -2.614380 0.237538 10 6 0 0.631370 -1.044203 1.105867 11 6 0 0.042491 1.765963 0.851051 12 1 0 -2.327413 2.264834 -0.249645 13 1 0 -3.947092 0.552815 -1.069648 14 1 0 0.866629 1.593276 1.533592 15 8 0 1.460498 1.187124 -0.552224 16 8 0 3.255216 -0.652532 -0.169510 17 16 0 1.983848 -0.168472 -0.603284 18 1 0 -0.066867 2.805313 0.564035 19 1 0 1.247226 -0.468426 1.788957 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0110033 0.6907940 0.5918498 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3056869605 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Method 3 DA Reactants TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000416 0.000046 -0.000229 Ang= 0.05 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) = -0.372760796165E-02 A.U. after 13 cycles NFock= 12 Conv=0.84D-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 0.000009667 -0.000012280 0.000005757 2 6 -0.000013899 -0.000005803 -0.000010569 3 6 0.000075532 -0.000033148 0.000037234 4 6 0.000012917 0.000028391 -0.000002173 5 6 -0.000009633 0.000000348 -0.000000010 6 6 0.000002885 0.000012434 0.000000856 7 1 -0.000007572 0.000015923 -0.000007970 8 1 0.000000959 0.000000221 0.000000547 9 1 0.000000257 0.000000991 -0.000001645 10 6 -0.000015381 0.000029129 -0.000019499 11 6 0.000032330 -0.000020599 -0.000029682 12 1 -0.000000624 -0.000000980 -0.000000073 13 1 0.000000077 0.000000204 0.000001744 14 1 -0.000020499 -0.000003067 0.000021753 15 8 -0.000020540 -0.000051052 -0.000013696 16 8 -0.000051874 0.000005613 0.000019060 17 16 0.000033628 0.000034766 -0.000030058 18 1 -0.000004515 0.000004839 0.000013064 19 1 -0.000023716 -0.000005929 0.000015361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075532 RMS 0.000021248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000085055 RMS 0.000022829 Search for a saddle point. Step number 5 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.08177 0.00532 0.00595 0.00832 0.01081 Eigenvalues --- 0.01690 0.01981 0.02244 0.02279 0.02347 Eigenvalues --- 0.02527 0.02740 0.03036 0.03096 0.03410 Eigenvalues --- 0.05135 0.06107 0.06622 0.07777 0.08200 Eigenvalues --- 0.09801 0.10330 0.10581 0.10944 0.11157 Eigenvalues --- 0.11172 0.13313 0.14786 0.14914 0.16415 Eigenvalues --- 0.17685 0.21426 0.25714 0.26253 0.26304 Eigenvalues --- 0.26634 0.27215 0.27503 0.27756 0.28063 Eigenvalues --- 0.28664 0.39923 0.40531 0.41941 0.44523 Eigenvalues --- 0.49464 0.57544 0.64495 0.68696 0.70722 Eigenvalues --- 0.77395 Eigenvectors required to have negative eigenvalues: R16 D20 D18 R18 D25 1 0.71641 -0.28778 -0.24658 -0.18395 0.17304 A29 D28 R7 D26 A27 1 0.15760 0.14913 -0.12794 0.12757 -0.12188 RFO step: Lambda0=4.550186151D-09 Lambda=-4.77481953D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00113049 RMS(Int)= 0.00000140 Iteration 2 RMS(Cart)= 0.00000192 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55921 0.00000 0.00000 -0.00003 -0.00003 2.55918 R2 2.73628 0.00002 0.00000 0.00005 0.00005 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76103 0.00001 0.00000 0.00005 0.00005 2.76108 R5 2.05840 0.00000 0.00000 0.00000 0.00000 2.05840 R6 2.75773 0.00000 0.00000 0.00013 0.00013 2.75787 R7 2.59257 -0.00006 0.00000 -0.00013 -0.00013 2.59244 R8 2.75655 0.00000 0.00000 0.00003 0.00003 2.75658 R9 2.59001 -0.00005 0.00000 -0.00012 -0.00012 2.58990 R10 2.55904 0.00000 0.00000 -0.00003 -0.00003 2.55901 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.04585 -0.00002 0.00000 -0.00005 -0.00005 2.04580 R14 2.05051 -0.00001 0.00000 0.00002 0.00002 2.05053 R15 2.04831 0.00000 0.00000 -0.00002 -0.00002 2.04830 R16 3.92544 -0.00001 0.00000 0.00120 0.00120 3.92664 R17 2.04805 0.00000 0.00000 -0.00004 -0.00004 2.04802 R18 2.74768 -0.00004 0.00000 -0.00013 -0.00013 2.74754 R19 2.69831 -0.00004 0.00000 0.00000 0.00000 2.69831 A1 2.10876 0.00001 0.00000 0.00002 0.00002 2.10878 A2 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05333 0.00000 0.00000 -0.00002 -0.00002 2.05331 A4 2.12248 -0.00001 0.00000 0.00000 0.00000 2.12248 A5 2.11845 0.00000 0.00000 0.00001 0.00001 2.11846 A6 2.04209 0.00000 0.00000 -0.00001 -0.00001 2.04208 A7 2.05102 -0.00001 0.00000 -0.00004 -0.00004 2.05098 A8 2.10299 0.00003 0.00000 0.00005 0.00005 2.10304 A9 2.12251 -0.00002 0.00000 0.00001 0.00001 2.12252 A10 2.06222 0.00002 0.00000 0.00002 0.00002 2.06224 A11 2.11028 -0.00007 0.00000 -0.00016 -0.00016 2.11011 A12 2.10289 0.00005 0.00000 0.00013 0.00013 2.10303 A13 2.12388 -0.00001 0.00000 -0.00002 -0.00002 2.12386 A14 2.04203 0.00001 0.00000 -0.00001 -0.00001 2.04201 A15 2.11723 0.00001 0.00000 0.00003 0.00003 2.11726 A16 2.09758 0.00000 0.00000 0.00002 0.00002 2.09760 A17 2.05844 0.00000 0.00000 -0.00002 -0.00002 2.05842 A18 2.12716 0.00000 0.00000 0.00001 0.00001 2.12717 A19 2.12637 0.00000 0.00000 0.00006 0.00006 2.12643 A20 2.14668 -0.00001 0.00000 -0.00008 -0.00008 2.14660 A21 1.94794 0.00001 0.00000 0.00005 0.00005 1.94798 A22 2.16449 -0.00003 0.00000 -0.00016 -0.00016 2.16434 A23 1.67362 -0.00009 0.00000 -0.00098 -0.00098 1.67264 A24 2.13113 0.00003 0.00000 0.00016 0.00016 2.13129 A25 1.43232 0.00005 0.00000 0.00036 0.00036 1.43268 A26 1.97824 0.00000 0.00000 0.00001 0.00001 1.97825 A27 1.72866 0.00003 0.00000 0.00064 0.00064 1.72930 A28 2.12848 -0.00004 0.00000 -0.00026 -0.00026 2.12822 A29 2.24705 0.00001 0.00000 -0.00015 -0.00015 2.24690 D1 0.02004 0.00000 0.00000 0.00011 0.00011 0.02016 D2 3.14131 0.00000 0.00000 0.00007 0.00007 3.14138 D3 -3.12241 0.00000 0.00000 0.00009 0.00009 -3.12232 D4 -0.00115 0.00000 0.00000 0.00005 0.00005 -0.00110 D5 -0.00507 0.00000 0.00000 0.00017 0.00017 -0.00490 D6 3.13459 0.00000 0.00000 0.00012 0.00012 3.13471 D7 3.13735 0.00000 0.00000 0.00020 0.00020 3.13755 D8 -0.00617 0.00000 0.00000 0.00015 0.00015 -0.00603 D9 -0.00950 -0.00001 0.00000 -0.00049 -0.00049 -0.00999 D10 -3.02927 -0.00001 0.00000 -0.00061 -0.00061 -3.02988 D11 -3.13162 0.00000 0.00000 -0.00045 -0.00045 -3.13207 D12 0.13180 0.00000 0.00000 -0.00058 -0.00058 0.13123 D13 -0.01476 0.00001 0.00000 0.00058 0.00058 -0.01418 D14 -3.02317 0.00001 0.00000 0.00070 0.00070 -3.02247 D15 3.00356 0.00001 0.00000 0.00071 0.00071 3.00427 D16 -0.00485 0.00001 0.00000 0.00083 0.00083 -0.00402 D17 -0.03371 0.00000 0.00000 0.00013 0.00013 -0.03358 D18 -2.77233 0.00002 0.00000 0.00003 0.00003 -2.77230 D19 -3.04840 0.00000 0.00000 0.00000 0.00000 -3.04840 D20 0.49616 0.00002 0.00000 -0.00009 -0.00009 0.49607 D21 0.02994 0.00000 0.00000 -0.00032 -0.00032 0.02962 D22 -3.12283 0.00000 0.00000 -0.00024 -0.00024 -3.12308 D23 3.03894 -0.00001 0.00000 -0.00047 -0.00047 3.03847 D24 -0.11384 -0.00001 0.00000 -0.00039 -0.00039 -0.11423 D25 -0.39422 0.00000 0.00000 0.00043 0.00043 -0.39379 D26 1.07864 0.00000 0.00000 0.00020 0.00020 1.07885 D27 2.90348 0.00000 0.00000 0.00036 0.00036 2.90384 D28 2.88365 0.00000 0.00000 0.00056 0.00056 2.88421 D29 -1.92667 0.00001 0.00000 0.00034 0.00034 -1.92633 D30 -0.10183 0.00000 0.00000 0.00049 0.00049 -0.10134 D31 -0.02037 0.00000 0.00000 -0.00006 -0.00006 -0.02043 D32 3.12323 0.00000 0.00000 -0.00001 -0.00001 3.12323 D33 3.13288 -0.00001 0.00000 -0.00015 -0.00015 3.13274 D34 -0.00670 0.00000 0.00000 -0.00009 -0.00009 -0.00679 D35 -0.98623 0.00003 0.00000 -0.00247 -0.00247 -0.98870 D36 1.17107 0.00001 0.00000 -0.00252 -0.00252 1.16855 D37 3.13485 0.00002 0.00000 -0.00253 -0.00253 3.13232 D38 -1.82408 0.00008 0.00000 0.00510 0.00510 -1.81898 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.006161 0.001800 NO RMS Displacement 0.001130 0.001200 YES Predicted change in Energy=-2.364662D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.748992 -1.055817 -0.517719 2 6 0 -1.620264 -1.528991 0.062015 3 6 0 -0.617443 -0.631517 0.630965 4 6 0 -0.868640 0.803325 0.541652 5 6 0 -2.088919 1.248525 -0.122108 6 6 0 -2.991434 0.368320 -0.616561 7 1 0 0.798296 -2.184534 1.083315 8 1 0 -3.504714 -1.727124 -0.925990 9 1 0 -1.428814 -2.598351 0.141364 10 6 0 0.575565 -1.125164 1.094696 11 6 0 0.084747 1.709996 0.925460 12 1 0 -2.248999 2.324960 -0.193917 13 1 0 -3.910298 0.696692 -1.097071 14 1 0 0.891480 1.486585 1.614034 15 8 0 1.504688 1.129545 -0.476137 16 8 0 3.230743 -0.779972 -0.121904 17 16 0 1.984586 -0.240160 -0.562979 18 1 0 0.014722 2.761529 0.672637 19 1 0 1.198168 -0.593504 1.806832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354258 0.000000 3 C 2.458253 1.461100 0.000000 4 C 2.848579 2.496936 1.459400 0.000000 5 C 2.429444 2.822789 2.503381 1.458718 0.000000 6 C 1.448004 2.437287 2.862137 2.457019 1.354171 7 H 4.052230 2.705960 2.149605 3.464013 4.644884 8 H 1.090162 2.136952 3.458439 3.937770 3.391930 9 H 2.134636 1.089256 2.183225 3.470653 3.911983 10 C 3.695588 2.459913 1.371861 2.471975 3.770210 11 C 4.214567 3.760803 2.462211 1.370514 2.456660 12 H 3.432855 3.913279 3.476084 2.182160 1.090640 13 H 2.180727 3.397265 3.948815 3.456656 2.138340 14 H 4.925568 4.220346 2.780221 2.171375 3.457403 15 O 4.782398 4.137964 2.971608 2.602883 3.612962 16 O 5.999166 4.911937 3.923951 4.444332 5.693294 17 S 4.803551 3.879001 2.889501 3.232642 4.359356 18 H 4.860781 4.631911 3.451685 2.152219 2.710370 19 H 4.604057 3.444282 2.163458 2.797053 4.233062 6 7 8 9 10 6 C 0.000000 7 H 4.875316 0.000000 8 H 2.179470 4.770999 0.000000 9 H 3.437640 2.453271 2.491514 0.000000 10 C 4.228756 1.082591 4.592843 2.663955 0.000000 11 C 3.693348 3.962504 5.303386 4.633307 2.882304 12 H 2.135012 5.590427 4.304896 5.002410 4.641340 13 H 1.087671 5.935184 2.463463 4.306831 5.314694 14 H 4.615527 3.710453 6.008841 4.923335 2.681557 15 O 4.562268 3.730147 5.784205 4.783718 2.900776 16 O 6.346554 3.056492 6.849090 5.008721 2.940960 17 S 5.013372 2.810366 5.698706 4.208143 2.348715 18 H 4.052956 5.024558 5.923685 5.576232 3.949564 19 H 4.934643 1.792973 5.556123 3.700571 1.085096 11 12 13 14 15 11 C 0.000000 12 H 2.660368 0.000000 13 H 4.591058 2.495368 0.000000 14 H 1.083911 3.719431 5.570556 0.000000 15 O 2.077890 3.949535 5.467632 2.207332 0.000000 16 O 4.146589 6.298679 7.357035 3.690923 2.598269 17 S 3.102893 4.963798 5.992713 2.985953 1.453938 18 H 1.083763 2.462913 4.775061 1.811191 2.490592 19 H 2.706037 4.939978 6.016119 2.111397 2.876595 16 17 18 19 16 O 0.000000 17 S 1.427884 0.000000 18 H 4.849362 3.797005 0.000000 19 H 2.808230 2.521767 3.734058 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.718193 -1.139993 -0.450904 2 6 0 -1.564928 -1.555352 0.124831 3 6 0 -0.584209 -0.606179 0.646441 4 6 0 -0.885392 0.815636 0.513854 5 6 0 -2.130534 1.197157 -0.143354 6 6 0 -3.010415 0.271101 -0.592807 7 1 0 0.890508 -2.094873 1.125819 8 1 0 -3.457102 -1.849573 -0.823680 9 1 0 -1.336024 -2.614430 0.236351 10 6 0 0.632133 -1.043755 1.105833 11 6 0 0.042659 1.766094 0.850990 12 1 0 -2.328211 2.264604 -0.248110 13 1 0 -3.947461 0.552181 -1.068169 14 1 0 0.867410 1.593131 1.532704 15 8 0 1.458926 1.186430 -0.554643 16 8 0 3.254282 -0.651304 -0.166786 17 16 0 1.983622 -0.168626 -0.604162 18 1 0 -0.067072 2.805566 0.564634 19 1 0 1.247613 -0.467856 1.789175 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0111256 0.6910174 0.5920750 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3256361672 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Method 3 DA Reactants TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000085 -0.000057 -0.000091 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) = -0.372770483028E-02 A.U. after 12 cycles NFock= 11 Conv=0.65D-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 0.000001703 -0.000000114 0.000000773 2 6 -0.000000955 -0.000001118 -0.000002495 3 6 -0.000008393 -0.000009663 0.000024013 4 6 -0.000000910 -0.000002754 -0.000006876 5 6 -0.000001371 0.000000996 0.000005754 6 6 0.000000434 0.000001088 -0.000001674 7 1 -0.000004762 -0.000004373 0.000007108 8 1 -0.000000028 -0.000000305 -0.000000107 9 1 -0.000000585 0.000000084 0.000000621 10 6 -0.000028083 0.000005336 -0.000013040 11 6 0.000007857 -0.000013752 -0.000016720 12 1 -0.000001324 -0.000000122 0.000001731 13 1 -0.000000125 0.000000127 0.000000849 14 1 -0.000000520 0.000006711 0.000010570 15 8 0.000015204 0.000011313 -0.000009540 16 8 0.000031415 0.000005394 -0.000019489 17 16 -0.000003608 0.000003384 0.000020641 18 1 -0.000002585 0.000003915 -0.000001343 19 1 -0.000003363 -0.000006147 -0.000000776 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031415 RMS 0.000009358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000131283 RMS 0.000028932 Search for a saddle point. Step number 6 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.09617 0.00237 0.00548 0.00821 0.01076 Eigenvalues --- 0.01691 0.01975 0.02174 0.02278 0.02295 Eigenvalues --- 0.02512 0.02746 0.03040 0.03100 0.03622 Eigenvalues --- 0.05098 0.06107 0.06632 0.07772 0.08204 Eigenvalues --- 0.09822 0.10331 0.10583 0.10944 0.11158 Eigenvalues --- 0.11172 0.13443 0.14785 0.14914 0.16418 Eigenvalues --- 0.17744 0.21453 0.25955 0.26255 0.26366 Eigenvalues --- 0.26657 0.27413 0.27510 0.27781 0.28063 Eigenvalues --- 0.29447 0.39952 0.40537 0.42415 0.44544 Eigenvalues --- 0.49633 0.58351 0.64495 0.68762 0.70808 Eigenvalues --- 0.78507 Eigenvectors required to have negative eigenvalues: R16 D20 D18 R18 D25 1 -0.72707 0.28015 0.24248 0.18136 -0.16781 D28 A29 R7 A28 R6 1 -0.15547 -0.14342 0.12722 -0.12052 -0.12037 RFO step: Lambda0=6.184195546D-08 Lambda=-2.50436288D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00074753 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55918 -0.00001 0.00000 0.00002 0.00002 2.55920 R2 2.73633 -0.00001 0.00000 -0.00003 -0.00003 2.73630 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76108 0.00000 0.00000 -0.00002 -0.00002 2.76105 R5 2.05840 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75787 0.00002 0.00000 -0.00008 -0.00008 2.75778 R7 2.59244 -0.00003 0.00000 0.00006 0.00006 2.59250 R8 2.75658 0.00001 0.00000 -0.00003 -0.00003 2.75654 R9 2.58990 0.00004 0.00000 0.00009 0.00009 2.58999 R10 2.55901 0.00000 0.00000 0.00002 0.00002 2.55903 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.04580 0.00000 0.00000 0.00001 0.00001 2.04582 R14 2.05053 -0.00001 0.00000 -0.00003 -0.00003 2.05050 R15 2.04830 0.00000 0.00000 0.00001 0.00001 2.04831 R16 3.92664 0.00003 0.00000 -0.00076 -0.00076 3.92589 R17 2.04802 0.00000 0.00000 0.00003 0.00003 2.04804 R18 2.74754 0.00000 0.00000 0.00009 0.00009 2.74764 R19 2.69831 0.00002 0.00000 0.00004 0.00004 2.69834 A1 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12109 0.00000 0.00000 -0.00001 -0.00001 2.12109 A3 2.05331 0.00000 0.00000 0.00001 0.00001 2.05332 A4 2.12248 0.00001 0.00000 0.00000 0.00000 2.12248 A5 2.11846 0.00000 0.00000 -0.00001 -0.00001 2.11844 A6 2.04208 0.00000 0.00000 0.00001 0.00001 2.04209 A7 2.05098 0.00000 0.00000 0.00000 0.00000 2.05098 A8 2.10304 -0.00003 0.00000 -0.00003 -0.00003 2.10301 A9 2.12252 0.00003 0.00000 0.00000 0.00000 2.12252 A10 2.06224 -0.00002 0.00000 0.00003 0.00003 2.06227 A11 2.11011 0.00009 0.00000 0.00003 0.00003 2.11014 A12 2.10303 -0.00007 0.00000 -0.00005 -0.00005 2.10298 A13 2.12386 0.00002 0.00000 0.00000 0.00000 2.12386 A14 2.04201 -0.00001 0.00000 0.00002 0.00002 2.04203 A15 2.11726 -0.00001 0.00000 -0.00001 -0.00001 2.11724 A16 2.09760 0.00000 0.00000 -0.00001 -0.00001 2.09758 A17 2.05842 0.00000 0.00000 0.00002 0.00002 2.05844 A18 2.12717 0.00000 0.00000 0.00000 0.00000 2.12716 A19 2.12643 -0.00001 0.00000 -0.00010 -0.00010 2.12633 A20 2.14660 0.00000 0.00000 -0.00006 -0.00006 2.14655 A21 1.94798 0.00000 0.00000 -0.00001 -0.00001 1.94798 A22 2.16434 0.00004 0.00000 0.00004 0.00004 2.16437 A23 1.67264 0.00013 0.00000 0.00037 0.00037 1.67301 A24 2.13129 -0.00004 0.00000 -0.00005 -0.00005 2.13124 A25 1.43268 -0.00003 0.00000 0.00012 0.00012 1.43280 A26 1.97825 0.00000 0.00000 -0.00004 -0.00004 1.97821 A27 1.72930 -0.00007 0.00000 -0.00014 -0.00014 1.72916 A28 2.12822 0.00011 0.00000 -0.00014 -0.00014 2.12809 A29 2.24690 -0.00002 0.00000 -0.00016 -0.00016 2.24674 D1 0.02016 0.00000 0.00000 -0.00002 -0.00002 0.02014 D2 3.14138 -0.00001 0.00000 -0.00003 -0.00003 3.14135 D3 -3.12232 0.00000 0.00000 -0.00002 -0.00002 -3.12234 D4 -0.00110 0.00000 0.00000 -0.00003 -0.00003 -0.00113 D5 -0.00490 0.00000 0.00000 0.00027 0.00027 -0.00463 D6 3.13471 0.00000 0.00000 0.00033 0.00033 3.13504 D7 3.13755 0.00000 0.00000 0.00027 0.00027 3.13782 D8 -0.00603 0.00000 0.00000 0.00033 0.00033 -0.00569 D9 -0.00999 0.00000 0.00000 -0.00051 -0.00051 -0.01050 D10 -3.02988 -0.00001 0.00000 -0.00028 -0.00028 -3.03017 D11 -3.13207 0.00000 0.00000 -0.00050 -0.00050 -3.13257 D12 0.13123 -0.00001 0.00000 -0.00027 -0.00027 0.13095 D13 -0.01418 0.00001 0.00000 0.00078 0.00078 -0.01339 D14 -3.02247 0.00000 0.00000 0.00073 0.00073 -3.02173 D15 3.00427 0.00001 0.00000 0.00055 0.00055 3.00482 D16 -0.00402 0.00000 0.00000 0.00050 0.00050 -0.00352 D17 -0.03358 -0.00001 0.00000 -0.00020 -0.00020 -0.03378 D18 -2.77230 0.00001 0.00000 0.00031 0.00031 -2.77199 D19 -3.04840 -0.00001 0.00000 0.00004 0.00004 -3.04836 D20 0.49607 0.00000 0.00000 0.00055 0.00055 0.49661 D21 0.02962 -0.00001 0.00000 -0.00057 -0.00057 0.02905 D22 -3.12308 -0.00001 0.00000 -0.00064 -0.00064 -3.12372 D23 3.03847 0.00001 0.00000 -0.00051 -0.00051 3.03796 D24 -0.11423 0.00001 0.00000 -0.00059 -0.00059 -0.11481 D25 -0.39379 -0.00001 0.00000 -0.00063 -0.00063 -0.39443 D26 1.07885 0.00004 0.00000 -0.00024 -0.00024 1.07861 D27 2.90384 0.00003 0.00000 -0.00017 -0.00017 2.90367 D28 2.88421 -0.00003 0.00000 -0.00069 -0.00069 2.88352 D29 -1.92633 0.00003 0.00000 -0.00029 -0.00029 -1.92663 D30 -0.10134 0.00002 0.00000 -0.00022 -0.00022 -0.10157 D31 -0.02043 0.00001 0.00000 0.00004 0.00004 -0.02039 D32 3.12323 0.00000 0.00000 -0.00003 -0.00003 3.12320 D33 3.13274 0.00000 0.00000 0.00011 0.00011 3.13285 D34 -0.00679 0.00000 0.00000 0.00004 0.00004 -0.00674 D35 -0.98870 -0.00005 0.00000 -0.00102 -0.00102 -0.98973 D36 1.16855 -0.00002 0.00000 -0.00102 -0.00102 1.16753 D37 3.13232 -0.00002 0.00000 -0.00104 -0.00104 3.13128 D38 -1.81898 -0.00007 0.00000 -0.00066 -0.00066 -1.81964 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.003244 0.001800 NO RMS Displacement 0.000747 0.001200 YES Predicted change in Energy=-9.429689D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.749201 -1.055737 -0.517819 2 6 0 -1.620417 -1.528996 0.061761 3 6 0 -0.617664 -0.631614 0.630942 4 6 0 -0.868651 0.803211 0.541469 5 6 0 -2.089143 1.248521 -0.121783 6 6 0 -2.991758 0.368394 -0.616223 7 1 0 0.797779 -2.184815 1.083474 8 1 0 -3.504869 -1.726991 -0.926279 9 1 0 -1.428900 -2.598366 0.140799 10 6 0 0.575274 -1.125389 1.094812 11 6 0 0.085066 1.709853 0.924704 12 1 0 -2.249363 2.324963 -0.193175 13 1 0 -3.910801 0.696847 -1.096332 14 1 0 0.891750 1.486657 1.613415 15 8 0 1.504714 1.129238 -0.476528 16 8 0 3.232460 -0.778529 -0.121398 17 16 0 1.985465 -0.240299 -0.562101 18 1 0 0.015117 2.761324 0.671546 19 1 0 1.197616 -0.593929 1.807300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354268 0.000000 3 C 2.458248 1.461087 0.000000 4 C 2.848552 2.496891 1.459356 0.000000 5 C 2.429430 2.822764 2.503349 1.458700 0.000000 6 C 1.447987 2.437278 2.862124 2.457010 1.354182 7 H 4.052163 2.705858 2.149581 3.463966 4.644864 8 H 1.090163 2.136957 3.458431 3.937747 3.391927 9 H 2.134637 1.089255 2.183222 3.470611 3.911957 10 C 3.695614 2.459909 1.371893 2.471964 3.770235 11 C 4.214550 3.760783 2.462233 1.370564 2.456654 12 H 3.432836 3.913255 3.476054 2.182154 1.090639 13 H 2.180721 3.397267 3.948802 3.456644 2.138347 14 H 4.925693 4.220518 2.780405 2.171446 3.457362 15 O 4.782428 4.137923 2.971797 2.602974 3.613293 16 O 6.001188 4.913975 3.925691 4.445267 5.694593 17 S 4.804577 3.879733 2.890114 3.233073 4.360379 18 H 4.860659 4.631810 3.451679 2.152249 2.710324 19 H 4.604000 3.444208 2.163442 2.797103 4.233057 6 7 8 9 10 6 C 0.000000 7 H 4.875288 0.000000 8 H 2.179462 4.770900 0.000000 9 H 3.437625 2.453112 2.491505 0.000000 10 C 4.228799 1.082599 4.592853 2.663928 0.000000 11 C 3.693348 3.962526 5.303364 4.633287 2.882332 12 H 2.135014 5.590439 4.304889 5.002386 4.641380 13 H 1.087671 5.935171 2.463471 4.306827 5.314746 14 H 4.615564 3.710711 6.008980 4.923558 2.681770 15 O 4.562528 3.730457 5.784137 4.783535 2.901088 16 O 6.348320 3.058926 6.851205 5.010870 2.942807 17 S 5.014597 2.810633 5.699706 4.208614 2.348911 18 H 4.052871 5.024594 5.923540 5.576124 3.949616 19 H 4.934611 1.792963 5.556046 3.700484 1.085080 11 12 13 14 15 11 C 0.000000 12 H 2.660371 0.000000 13 H 4.591048 2.495362 0.000000 14 H 1.083918 3.719290 5.570550 0.000000 15 O 2.077490 3.950081 5.467991 2.207110 0.000000 16 O 4.146379 6.299777 7.358900 3.690470 2.598230 17 S 3.102451 4.964921 5.994130 2.985207 1.453986 18 H 1.083777 2.462930 4.774965 1.811182 2.490116 19 H 2.706317 4.939989 6.016071 2.111867 2.877409 16 17 18 19 16 O 0.000000 17 S 1.427903 0.000000 18 H 4.848775 3.796565 0.000000 19 H 2.809723 2.521869 3.734430 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.718782 -1.139565 -0.451262 2 6 0 -1.565478 -1.555279 0.124162 3 6 0 -0.584688 -0.606427 0.646186 4 6 0 -0.885510 0.815437 0.513792 5 6 0 -2.130853 1.197375 -0.142753 6 6 0 -3.010961 0.271600 -0.592372 7 1 0 0.889599 -2.095589 1.125324 8 1 0 -3.457740 -1.848924 -0.824364 9 1 0 -1.336624 -2.614427 0.235103 10 6 0 0.631565 -1.044376 1.105556 11 6 0 0.042985 1.765673 0.850533 12 1 0 -2.328548 2.264886 -0.246823 13 1 0 -3.948174 0.552989 -1.067218 14 1 0 0.867698 1.592672 1.532295 15 8 0 1.458835 1.186028 -0.554936 16 8 0 3.255649 -0.650166 -0.166802 17 16 0 1.984244 -0.168837 -0.603559 18 1 0 -0.066571 2.805157 0.564098 19 1 0 1.246897 -0.468905 1.789368 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0118789 0.6907410 0.5918680 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3133878321 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Method 3 DA Reactants TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000094 0.000022 0.000022 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) = -0.372774172456E-02 A.U. after 12 cycles NFock= 11 Conv=0.43D-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 0.000003571 -0.000003814 -0.000000882 2 6 -0.000006897 -0.000002002 0.000001697 3 6 0.000027460 -0.000005709 -0.000004398 4 6 0.000004135 0.000008006 0.000001680 5 6 -0.000001773 0.000000293 -0.000001805 6 6 -0.000001096 0.000003871 0.000003733 7 1 -0.000000372 0.000004266 -0.000000242 8 1 0.000000023 0.000000042 0.000000829 9 1 -0.000001177 0.000000185 0.000001508 10 6 0.000005958 0.000005871 -0.000006461 11 6 0.000014966 -0.000014019 -0.000015162 12 1 0.000001387 -0.000000270 -0.000003234 13 1 0.000000724 0.000000127 -0.000000719 14 1 -0.000005981 0.000003436 0.000006623 15 8 -0.000005642 -0.000004933 0.000022869 16 8 -0.000023317 0.000000118 0.000005270 17 16 -0.000009275 0.000006091 -0.000002698 18 1 -0.000003787 -0.000000803 -0.000002003 19 1 0.000001094 -0.000000756 -0.000006604 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027460 RMS 0.000007544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000080673 RMS 0.000017510 Search for a saddle point. Step number 7 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.09513 0.00159 0.00510 0.00822 0.01077 Eigenvalues --- 0.01747 0.01994 0.02234 0.02280 0.02319 Eigenvalues --- 0.02524 0.02771 0.03046 0.03120 0.03941 Eigenvalues --- 0.05074 0.06110 0.06630 0.07771 0.08224 Eigenvalues --- 0.09971 0.10337 0.10584 0.10944 0.11157 Eigenvalues --- 0.11173 0.13565 0.14786 0.14915 0.16427 Eigenvalues --- 0.17908 0.21518 0.25981 0.26255 0.26384 Eigenvalues --- 0.26666 0.27447 0.27515 0.27790 0.28063 Eigenvalues --- 0.29737 0.39966 0.40541 0.42590 0.44561 Eigenvalues --- 0.49715 0.58823 0.64496 0.68797 0.70851 Eigenvalues --- 0.79166 Eigenvectors required to have negative eigenvalues: R16 D20 D18 R18 D25 1 0.68472 -0.30390 -0.26094 -0.17896 0.16763 D28 A29 A28 D17 D26 1 0.16624 0.15119 0.13975 0.13847 0.13210 RFO step: Lambda0=3.272647172D-08 Lambda=-1.80584425D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00164150 RMS(Int)= 0.00000145 Iteration 2 RMS(Cart)= 0.00000305 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55920 0.00000 0.00000 0.00001 0.00001 2.55920 R2 2.73630 0.00001 0.00000 -0.00001 -0.00001 2.73628 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76105 0.00000 0.00000 -0.00001 -0.00001 2.76104 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75778 0.00000 0.00000 -0.00006 -0.00006 2.75773 R7 2.59250 0.00000 0.00000 0.00001 0.00001 2.59251 R8 2.75654 0.00000 0.00000 -0.00001 -0.00001 2.75654 R9 2.58999 -0.00003 0.00000 0.00005 0.00005 2.59004 R10 2.55903 0.00000 0.00000 0.00001 0.00001 2.55904 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.04582 0.00000 0.00000 -0.00001 -0.00001 2.04581 R14 2.05050 0.00000 0.00000 0.00001 0.00001 2.05051 R15 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R16 3.92589 -0.00004 0.00000 -0.00081 -0.00081 3.92508 R17 2.04804 0.00000 0.00000 0.00003 0.00003 2.04807 R18 2.74764 -0.00002 0.00000 0.00005 0.00005 2.74769 R19 2.69834 -0.00002 0.00000 -0.00002 -0.00002 2.69832 A1 2.10878 0.00000 0.00000 -0.00002 -0.00002 2.10876 A2 2.12109 0.00000 0.00000 0.00001 0.00001 2.12109 A3 2.05332 0.00000 0.00000 0.00001 0.00001 2.05333 A4 2.12248 0.00000 0.00000 -0.00001 -0.00001 2.12247 A5 2.11844 0.00000 0.00000 0.00002 0.00002 2.11847 A6 2.04209 0.00000 0.00000 -0.00001 -0.00001 2.04208 A7 2.05098 0.00000 0.00000 0.00004 0.00004 2.05103 A8 2.10301 0.00001 0.00000 0.00004 0.00004 2.10305 A9 2.12252 -0.00001 0.00000 -0.00008 -0.00008 2.12244 A10 2.06227 0.00001 0.00000 -0.00005 -0.00005 2.06222 A11 2.11014 -0.00005 0.00000 0.00010 0.00010 2.11024 A12 2.10298 0.00004 0.00000 -0.00009 -0.00009 2.10289 A13 2.12386 -0.00001 0.00000 0.00001 0.00001 2.12387 A14 2.04203 0.00000 0.00000 0.00001 0.00001 2.04203 A15 2.11724 0.00000 0.00000 -0.00002 -0.00002 2.11723 A16 2.09758 0.00000 0.00000 0.00000 0.00000 2.09758 A17 2.05844 0.00000 0.00000 0.00000 0.00000 2.05844 A18 2.12716 0.00000 0.00000 0.00000 0.00000 2.12716 A19 2.12633 0.00000 0.00000 0.00001 0.00001 2.12633 A20 2.14655 0.00000 0.00000 0.00001 0.00001 2.14656 A21 1.94798 0.00000 0.00000 0.00004 0.00004 1.94801 A22 2.16437 -0.00002 0.00000 0.00011 0.00011 2.16448 A23 1.67301 -0.00007 0.00000 0.00041 0.00041 1.67342 A24 2.13124 0.00002 0.00000 -0.00017 -0.00017 2.13107 A25 1.43280 0.00002 0.00000 0.00013 0.00013 1.43293 A26 1.97821 0.00000 0.00000 0.00006 0.00006 1.97826 A27 1.72916 0.00004 0.00000 -0.00047 -0.00047 1.72869 A28 2.12809 -0.00008 0.00000 0.00051 0.00051 2.12859 A29 2.24674 0.00001 0.00000 0.00013 0.00013 2.24686 D1 0.02014 0.00000 0.00000 0.00009 0.00009 0.02022 D2 3.14135 0.00000 0.00000 -0.00004 -0.00004 3.14131 D3 -3.12234 0.00000 0.00000 0.00017 0.00017 -3.12217 D4 -0.00113 0.00000 0.00000 0.00005 0.00005 -0.00108 D5 -0.00463 0.00000 0.00000 -0.00080 -0.00080 -0.00542 D6 3.13504 0.00000 0.00000 -0.00092 -0.00092 3.13413 D7 3.13782 0.00000 0.00000 -0.00088 -0.00088 3.13694 D8 -0.00569 0.00000 0.00000 -0.00100 -0.00100 -0.00670 D9 -0.01050 0.00000 0.00000 0.00134 0.00134 -0.00917 D10 -3.03017 0.00001 0.00000 0.00129 0.00129 -3.02887 D11 -3.13257 0.00000 0.00000 0.00146 0.00146 -3.13111 D12 0.13095 0.00001 0.00000 0.00142 0.00142 0.13237 D13 -0.01339 -0.00001 0.00000 -0.00204 -0.00204 -0.01543 D14 -3.02173 -0.00001 0.00000 -0.00174 -0.00174 -3.02348 D15 3.00482 -0.00001 0.00000 -0.00199 -0.00199 3.00283 D16 -0.00352 -0.00001 0.00000 -0.00169 -0.00169 -0.00521 D17 -0.03378 0.00000 0.00000 0.00055 0.00055 -0.03323 D18 -2.77199 -0.00001 0.00000 0.00038 0.00038 -2.77161 D19 -3.04836 0.00000 0.00000 0.00050 0.00050 -3.04787 D20 0.49661 0.00000 0.00000 0.00033 0.00033 0.49694 D21 0.02905 0.00001 0.00000 0.00142 0.00142 0.03047 D22 -3.12372 0.00001 0.00000 0.00156 0.00156 -3.12215 D23 3.03796 0.00000 0.00000 0.00114 0.00114 3.03910 D24 -0.11481 0.00000 0.00000 0.00129 0.00129 -0.11353 D25 -0.39443 0.00000 0.00000 -0.00001 -0.00001 -0.39443 D26 1.07861 -0.00003 0.00000 0.00042 0.00042 1.07903 D27 2.90367 -0.00002 0.00000 0.00008 0.00008 2.90375 D28 2.88352 0.00000 0.00000 0.00029 0.00029 2.88381 D29 -1.92663 -0.00002 0.00000 0.00072 0.00072 -1.92591 D30 -0.10157 -0.00001 0.00000 0.00038 0.00038 -0.10119 D31 -0.02039 0.00000 0.00000 0.00001 0.00001 -0.02039 D32 3.12320 0.00000 0.00000 0.00013 0.00013 3.12333 D33 3.13285 0.00000 0.00000 -0.00014 -0.00014 3.13271 D34 -0.00674 0.00000 0.00000 -0.00001 -0.00001 -0.00676 D35 -0.98973 0.00003 0.00000 0.00286 0.00286 -0.98687 D36 1.16753 0.00002 0.00000 0.00293 0.00293 1.17046 D37 3.13128 0.00002 0.00000 0.00304 0.00304 3.13433 D38 -1.81964 0.00003 0.00000 -0.00296 -0.00296 -1.82259 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.006241 0.001800 NO RMS Displacement 0.001642 0.001200 NO Predicted change in Energy=-7.392833D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.749461 -1.055924 -0.517214 2 6 0 -1.620950 -1.529205 0.062887 3 6 0 -0.617732 -0.631775 0.631156 4 6 0 -0.868704 0.803025 0.541735 5 6 0 -2.088439 1.248349 -0.122891 6 6 0 -2.991157 0.368237 -0.617185 7 1 0 0.798265 -2.184848 1.082413 8 1 0 -3.505567 -1.727180 -0.924856 9 1 0 -1.430061 -2.598595 0.143156 10 6 0 0.575564 -1.125471 1.094200 11 6 0 0.084551 1.709761 0.925997 12 1 0 -2.247964 2.324809 -0.195572 13 1 0 -3.909589 0.696736 -1.098428 14 1 0 0.890671 1.486683 1.615407 15 8 0 1.505484 1.130849 -0.474002 16 8 0 3.231879 -0.779341 -0.124701 17 16 0 1.984910 -0.238975 -0.562815 18 1 0 0.014482 2.761257 0.672910 19 1 0 1.198293 -0.594051 1.806386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354271 0.000000 3 C 2.458236 1.461081 0.000000 4 C 2.848563 2.496892 1.459327 0.000000 5 C 2.429427 2.822741 2.503285 1.458696 0.000000 6 C 1.447980 2.437263 2.862085 2.457020 1.354188 7 H 4.052115 2.705902 2.149585 3.463885 4.644638 8 H 1.090162 2.136963 3.458421 3.937750 3.391928 9 H 2.134652 1.089255 2.183209 3.470591 3.911933 10 C 3.695576 2.459936 1.371896 2.471886 3.770045 11 C 4.214676 3.760930 2.462301 1.370592 2.456613 12 H 3.432828 3.913231 3.475994 2.182157 1.090641 13 H 2.180717 3.397254 3.948763 3.456648 2.138349 14 H 4.925797 4.220680 2.780628 2.171534 3.457394 15 O 4.784182 4.139895 2.972586 2.603067 3.612945 16 O 6.000583 4.914005 3.925889 4.445537 5.693621 17 S 4.804556 3.880519 2.890260 3.232477 4.358651 18 H 4.860725 4.631936 3.451682 2.152184 2.710067 19 H 4.604042 3.444188 2.163454 2.797077 4.233102 6 7 8 9 10 6 C 0.000000 7 H 4.875100 0.000000 8 H 2.179461 4.770907 0.000000 9 H 3.437619 2.453330 2.491533 0.000000 10 C 4.228652 1.082596 4.592850 2.664040 0.000000 11 C 3.693383 3.962554 5.303505 4.633446 2.882348 12 H 2.135010 5.590149 4.304886 5.002360 4.641148 13 H 1.087669 5.934938 2.463480 4.306831 5.314570 14 H 4.615623 3.711167 6.009056 4.923699 2.682218 15 O 4.563098 3.730474 5.786383 4.786132 2.900861 16 O 6.347099 3.058604 6.850681 5.011499 2.943049 17 S 5.013274 2.810929 5.700102 4.210490 2.349006 18 H 4.052747 5.024536 5.923653 5.576321 3.949551 19 H 4.934692 1.792985 5.556074 3.700375 1.085084 11 12 13 14 15 11 C 0.000000 12 H 2.660230 0.000000 13 H 4.591042 2.495349 0.000000 14 H 1.083919 3.719291 5.570584 0.000000 15 O 2.077063 3.948600 5.468215 2.206863 0.000000 16 O 4.147924 6.298369 7.357141 3.693792 2.598322 17 S 3.102499 4.962367 5.992292 2.986621 1.454014 18 H 1.083792 2.462399 4.774748 1.811228 2.489322 19 H 2.706115 4.940068 6.016189 2.112003 2.875729 16 17 18 19 16 O 0.000000 17 S 1.427890 0.000000 18 H 4.850120 3.796182 0.000000 19 H 2.810499 2.521498 3.734202 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.719172 -1.139241 -0.450935 2 6 0 -1.566378 -1.555213 0.125331 3 6 0 -0.584983 -0.606533 0.646510 4 6 0 -0.885353 0.815376 0.513892 5 6 0 -2.129707 1.197565 -0.144370 6 6 0 -3.010083 0.271991 -0.593899 7 1 0 0.889303 -2.095939 1.124907 8 1 0 -3.458675 -1.848435 -0.823269 9 1 0 -1.338458 -2.614409 0.237721 10 6 0 0.631385 -1.044696 1.105379 11 6 0 0.042889 1.765510 0.851728 12 1 0 -2.326402 2.265115 -0.249943 13 1 0 -3.946519 0.553605 -1.070139 14 1 0 0.866846 1.592498 1.534401 15 8 0 1.460131 1.187038 -0.552190 16 8 0 3.254975 -0.652273 -0.169109 17 16 0 1.983799 -0.168424 -0.603701 18 1 0 -0.066426 2.805005 0.565186 19 1 0 1.247114 -0.469338 1.788934 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0109920 0.6908440 0.5919149 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3113990482 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Method 3 DA Reactants TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000098 0.000025 0.000112 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) = -0.372768484033E-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 -0.000000005 -0.000005200 0.000007448 2 6 -0.000006034 -0.000002219 -0.000000859 3 6 0.000030163 -0.000007831 0.000005128 4 6 0.000013093 0.000017896 -0.000017419 5 6 -0.000006642 0.000000969 0.000006086 6 6 0.000003662 0.000004943 -0.000005179 7 1 -0.000004080 0.000003110 0.000005038 8 1 0.000003163 0.000000036 -0.000004851 9 1 0.000002424 0.000000343 -0.000006063 10 6 0.000012147 0.000010372 -0.000007248 11 6 0.000020655 -0.000010998 -0.000026715 12 1 -0.000004453 -0.000000441 0.000006982 13 1 -0.000002087 0.000000198 0.000004745 14 1 -0.000013970 -0.000006677 0.000012266 15 8 -0.000025302 -0.000018455 -0.000008110 16 8 -0.000032324 0.000000604 0.000007090 17 16 0.000005490 0.000016246 0.000021557 18 1 0.000005924 0.000001539 0.000004449 19 1 -0.000001823 -0.000004435 -0.000004345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032324 RMS 0.000011275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000127269 RMS 0.000024209 Search for a saddle point. Step number 8 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08179 0.00542 0.00612 0.00806 0.01070 Eigenvalues --- 0.01740 0.01992 0.02216 0.02277 0.02303 Eigenvalues --- 0.02512 0.02741 0.03023 0.03081 0.03987 Eigenvalues --- 0.05041 0.06116 0.06623 0.07769 0.08236 Eigenvalues --- 0.10033 0.10345 0.10588 0.10944 0.11157 Eigenvalues --- 0.11174 0.13602 0.14786 0.14916 0.16430 Eigenvalues --- 0.17969 0.21569 0.25985 0.26254 0.26386 Eigenvalues --- 0.26672 0.27451 0.27516 0.27794 0.28063 Eigenvalues --- 0.29795 0.39972 0.40551 0.42658 0.44570 Eigenvalues --- 0.49742 0.59004 0.64496 0.68803 0.70870 Eigenvalues --- 0.79541 Eigenvectors required to have negative eigenvalues: R16 D20 D18 R18 D28 1 -0.71882 0.28914 0.25199 0.17963 -0.16780 D25 A29 D17 R7 D29 1 -0.15967 -0.15182 -0.14315 0.12758 -0.12747 RFO step: Lambda0=6.913013988D-08 Lambda=-2.64742083D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00103702 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55920 0.00000 0.00000 -0.00003 -0.00003 2.55917 R2 2.73628 0.00001 0.00000 0.00005 0.00005 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76104 0.00000 0.00000 0.00005 0.00005 2.76110 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75773 0.00000 0.00000 0.00012 0.00012 2.75785 R7 2.59251 0.00000 0.00000 -0.00010 -0.00010 2.59241 R8 2.75654 0.00000 0.00000 0.00003 0.00003 2.75657 R9 2.59004 -0.00004 0.00000 -0.00012 -0.00012 2.58993 R10 2.55904 0.00000 0.00000 -0.00003 -0.00003 2.55901 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.04581 0.00000 0.00000 -0.00001 -0.00001 2.04581 R14 2.05051 -0.00001 0.00000 -0.00002 -0.00002 2.05049 R15 2.04831 0.00000 0.00000 -0.00001 -0.00001 2.04830 R16 3.92508 -0.00005 0.00000 0.00097 0.00097 3.92605 R17 2.04807 0.00000 0.00000 -0.00002 -0.00002 2.04805 R18 2.74769 -0.00003 0.00000 -0.00016 -0.00016 2.74753 R19 2.69832 -0.00003 0.00000 -0.00005 -0.00005 2.69827 A1 2.10876 0.00000 0.00000 0.00002 0.00002 2.10878 A2 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05333 0.00000 0.00000 -0.00002 -0.00002 2.05331 A4 2.12247 0.00000 0.00000 0.00002 0.00002 2.12249 A5 2.11847 0.00000 0.00000 -0.00001 -0.00001 2.11846 A6 2.04208 0.00000 0.00000 -0.00001 -0.00001 2.04207 A7 2.05103 -0.00001 0.00000 -0.00005 -0.00005 2.05097 A8 2.10305 0.00001 0.00000 -0.00003 -0.00003 2.10302 A9 2.12244 -0.00001 0.00000 0.00009 0.00009 2.12253 A10 2.06222 0.00002 0.00000 0.00003 0.00003 2.06225 A11 2.11024 -0.00006 0.00000 -0.00008 -0.00008 2.11015 A12 2.10289 0.00005 0.00000 0.00010 0.00010 2.10299 A13 2.12387 -0.00001 0.00000 -0.00001 -0.00001 2.12387 A14 2.04203 0.00001 0.00000 -0.00002 -0.00002 2.04202 A15 2.11723 0.00000 0.00000 0.00002 0.00002 2.11725 A16 2.09758 0.00000 0.00000 0.00001 0.00001 2.09759 A17 2.05844 0.00000 0.00000 -0.00002 -0.00002 2.05843 A18 2.12716 0.00000 0.00000 0.00001 0.00001 2.12717 A19 2.12633 0.00000 0.00000 0.00004 0.00004 2.12638 A20 2.14656 0.00000 0.00000 0.00009 0.00009 2.14664 A21 1.94801 0.00000 0.00000 -0.00003 -0.00003 1.94798 A22 2.16448 -0.00003 0.00000 -0.00011 -0.00011 2.16437 A23 1.67342 -0.00010 0.00000 -0.00037 -0.00037 1.67304 A24 2.13107 0.00003 0.00000 0.00016 0.00016 2.13123 A25 1.43293 0.00003 0.00000 -0.00004 -0.00004 1.43288 A26 1.97826 0.00000 0.00000 -0.00004 -0.00004 1.97822 A27 1.72869 0.00006 0.00000 0.00034 0.00034 1.72903 A28 2.12859 -0.00013 0.00000 -0.00040 -0.00040 2.12819 A29 2.24686 0.00002 0.00000 0.00012 0.00012 2.24699 D1 0.02022 0.00000 0.00000 -0.00011 -0.00011 0.02012 D2 3.14131 0.00000 0.00000 0.00001 0.00001 3.14132 D3 -3.12217 0.00000 0.00000 -0.00017 -0.00017 -3.12234 D4 -0.00108 0.00000 0.00000 -0.00005 -0.00005 -0.00113 D5 -0.00542 0.00000 0.00000 0.00057 0.00057 -0.00486 D6 3.13413 0.00000 0.00000 0.00067 0.00067 3.13480 D7 3.13694 0.00000 0.00000 0.00063 0.00063 3.13757 D8 -0.00670 0.00001 0.00000 0.00073 0.00073 -0.00596 D9 -0.00917 0.00000 0.00000 -0.00086 -0.00086 -0.01002 D10 -3.02887 0.00000 0.00000 -0.00094 -0.00094 -3.02982 D11 -3.13111 -0.00001 0.00000 -0.00097 -0.00097 -3.13208 D12 0.13237 0.00000 0.00000 -0.00106 -0.00106 0.13131 D13 -0.01543 0.00000 0.00000 0.00135 0.00135 -0.01408 D14 -3.02348 0.00000 0.00000 0.00099 0.00099 -3.02249 D15 3.00283 0.00000 0.00000 0.00143 0.00143 3.00426 D16 -0.00521 0.00000 0.00000 0.00107 0.00107 -0.00414 D17 -0.03323 -0.00001 0.00000 -0.00038 -0.00038 -0.03360 D18 -2.77161 0.00000 0.00000 -0.00066 -0.00066 -2.77227 D19 -3.04787 0.00000 0.00000 -0.00046 -0.00046 -3.04832 D20 0.49694 0.00000 0.00000 -0.00075 -0.00075 0.49619 D21 0.03047 0.00000 0.00000 -0.00095 -0.00095 0.02952 D22 -3.12215 0.00000 0.00000 -0.00107 -0.00107 -3.12323 D23 3.03910 -0.00001 0.00000 -0.00061 -0.00061 3.03849 D24 -0.11353 -0.00001 0.00000 -0.00073 -0.00073 -0.11426 D25 -0.39443 0.00000 0.00000 0.00018 0.00018 -0.39425 D26 1.07903 -0.00004 0.00000 -0.00012 -0.00012 1.07891 D27 2.90375 -0.00003 0.00000 0.00007 0.00007 2.90382 D28 2.88381 0.00000 0.00000 -0.00018 -0.00018 2.88363 D29 -1.92591 -0.00004 0.00000 -0.00049 -0.00049 -1.92639 D30 -0.10119 -0.00002 0.00000 -0.00029 -0.00029 -0.10148 D31 -0.02039 0.00000 0.00000 -0.00002 -0.00002 -0.02040 D32 3.12333 0.00000 0.00000 -0.00012 -0.00012 3.12321 D33 3.13271 0.00000 0.00000 0.00011 0.00011 3.13282 D34 -0.00676 0.00000 0.00000 0.00001 0.00001 -0.00675 D35 -0.98687 0.00002 0.00000 -0.00157 -0.00157 -0.98843 D36 1.17046 0.00000 0.00000 -0.00164 -0.00164 1.16882 D37 3.13433 0.00000 0.00000 -0.00171 -0.00171 3.13261 D38 -1.82259 0.00004 0.00000 0.00217 0.00217 -1.82042 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.003715 0.001800 NO RMS Displacement 0.001037 0.001200 YES Predicted change in Energy=-9.780600D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.749147 -1.055832 -0.517667 2 6 0 -1.620482 -1.529062 0.062140 3 6 0 -0.617579 -0.631631 0.631034 4 6 0 -0.868621 0.803219 0.541544 5 6 0 -2.088875 1.248477 -0.122210 6 6 0 -2.991469 0.368319 -0.616606 7 1 0 0.797957 -2.184765 1.083409 8 1 0 -3.504918 -1.727102 -0.925906 9 1 0 -1.429149 -2.598433 0.141607 10 6 0 0.575380 -1.125359 1.094758 11 6 0 0.084812 1.709889 0.925299 12 1 0 -2.248908 2.324918 -0.194025 13 1 0 -3.910326 0.696738 -1.097095 14 1 0 0.891266 1.486664 1.614267 15 8 0 1.505066 1.129909 -0.475708 16 8 0 3.231595 -0.779456 -0.122736 17 16 0 1.985005 -0.239764 -0.562675 18 1 0 0.014819 2.761395 0.672293 19 1 0 1.198048 -0.593782 1.806861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354255 0.000000 3 C 2.458260 1.461109 0.000000 4 C 2.848575 2.496930 1.459392 0.000000 5 C 2.429441 2.822783 2.503377 1.458713 0.000000 6 C 1.448004 2.437285 2.862143 2.457018 1.354172 7 H 4.052145 2.705880 2.149560 3.463978 4.644832 8 H 1.090162 2.136949 3.458446 3.937765 3.391928 9 H 2.134633 1.089255 2.183230 3.470645 3.911976 10 C 3.695569 2.459896 1.371845 2.471962 3.770194 11 C 4.214580 3.760835 2.462247 1.370530 2.456643 12 H 3.432849 3.913273 3.476081 2.182160 1.090639 13 H 2.180728 3.397263 3.948820 3.456652 2.138340 14 H 4.925651 4.220496 2.780384 2.171413 3.457359 15 O 4.783048 4.138654 2.972124 2.603059 3.613230 16 O 6.000136 4.913119 3.925068 4.444985 5.693849 17 S 4.804185 3.879719 2.889973 3.232691 4.359515 18 H 4.860734 4.631903 3.451703 2.152212 2.710292 19 H 4.604049 3.444258 2.163447 2.797098 4.233095 6 7 8 9 10 6 C 0.000000 7 H 4.875248 0.000000 8 H 2.179469 4.770905 0.000000 9 H 3.437637 2.453184 2.491510 0.000000 10 C 4.228742 1.082594 4.592821 2.663940 0.000000 11 C 3.693344 3.962562 5.303398 4.633345 2.882361 12 H 2.135007 5.590390 4.304890 5.002403 4.641333 13 H 1.087670 5.935114 2.463465 4.306828 5.314679 14 H 4.615531 3.710783 6.008928 4.923522 2.681854 15 O 4.562752 3.730672 5.784906 4.784477 2.901192 16 O 6.347269 3.058148 6.850089 5.010098 2.942349 17 S 5.013779 2.810997 5.699419 4.209011 2.349129 18 H 4.052881 5.024621 5.923630 5.576237 3.949628 19 H 4.934662 1.792953 5.556106 3.700521 1.085072 11 12 13 14 15 11 C 0.000000 12 H 2.660338 0.000000 13 H 4.591043 2.495359 0.000000 14 H 1.083916 3.719312 5.570526 0.000000 15 O 2.077575 3.949647 5.468110 2.207266 0.000000 16 O 4.146981 6.299058 7.357687 3.691831 2.598301 17 S 3.102571 4.963821 5.993127 2.985950 1.453929 18 H 1.083779 2.462819 4.774967 1.811191 2.490078 19 H 2.706168 4.940026 6.016135 2.111744 2.876716 16 17 18 19 16 O 0.000000 17 S 1.427865 0.000000 18 H 4.849468 3.796543 0.000000 19 H 2.809472 2.521772 3.734232 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.718635 -1.139625 -0.451149 2 6 0 -1.565527 -1.555299 0.124666 3 6 0 -0.584602 -0.606393 0.646397 4 6 0 -0.885400 0.815494 0.513802 5 6 0 -2.130425 1.197359 -0.143416 6 6 0 -3.010509 0.271547 -0.592981 7 1 0 0.889655 -2.095506 1.125687 8 1 0 -3.457688 -1.849003 -0.824026 9 1 0 -1.336910 -2.614438 0.236178 10 6 0 0.631600 -1.044306 1.105791 11 6 0 0.042828 1.765759 0.851060 12 1 0 -2.327880 2.264859 -0.248047 13 1 0 -3.947478 0.552887 -1.068335 14 1 0 0.867238 1.592767 1.533186 15 8 0 1.459384 1.186558 -0.554008 16 8 0 3.254876 -0.651387 -0.167573 17 16 0 1.983906 -0.168546 -0.603805 18 1 0 -0.066692 2.805255 0.564652 19 1 0 1.247204 -0.468675 1.789211 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112224 0.6908694 0.5919542 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3153438213 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Method 3 DA Reactants TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000090 -0.000021 -0.000084 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) = -0.372778081294E-02 A.U. after 13 cycles NFock= 12 Conv=0.64D-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 0.000000466 -0.000000472 0.000000453 2 6 -0.000000935 -0.000000143 -0.000000426 3 6 0.000002548 -0.000002070 0.000003213 4 6 0.000001557 0.000000087 -0.000000592 5 6 -0.000000634 -0.000000194 0.000000157 6 6 0.000000108 0.000000467 0.000000257 7 1 0.000000979 0.000001119 -0.000000539 8 1 0.000000115 -0.000000012 -0.000000183 9 1 0.000000142 0.000000005 -0.000000259 10 6 -0.000007471 0.000003473 -0.000001782 11 6 -0.000000010 0.000000012 0.000000965 12 1 0.000000184 -0.000000020 -0.000000332 13 1 -0.000000106 0.000000004 0.000000250 14 1 0.000000016 0.000000456 0.000000496 15 8 0.000000398 -0.000002298 0.000001102 16 8 0.000002133 0.000000809 -0.000000330 17 16 0.000000883 -0.000000356 -0.000001313 18 1 -0.000000550 -0.000000278 -0.000000587 19 1 0.000000178 -0.000000589 -0.000000553 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007471 RMS 0.000001437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000011658 RMS 0.000002067 Search for a saddle point. Step number 9 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09010 0.00509 0.00618 0.00788 0.01059 Eigenvalues --- 0.01697 0.01978 0.02031 0.02274 0.02279 Eigenvalues --- 0.02495 0.02761 0.03041 0.03095 0.03905 Eigenvalues --- 0.04981 0.06130 0.06625 0.07772 0.08247 Eigenvalues --- 0.10127 0.10359 0.10585 0.10944 0.11157 Eigenvalues --- 0.11173 0.13641 0.14786 0.14917 0.16431 Eigenvalues --- 0.18043 0.21595 0.26032 0.26255 0.26408 Eigenvalues --- 0.26677 0.27481 0.27537 0.27806 0.28063 Eigenvalues --- 0.30403 0.39974 0.40549 0.42978 0.44582 Eigenvalues --- 0.49846 0.59563 0.64496 0.68832 0.70928 Eigenvalues --- 0.80574 Eigenvectors required to have negative eigenvalues: R16 D20 D18 D28 R18 1 -0.71497 0.28547 0.24785 -0.18361 0.17652 D25 D17 A29 D29 R7 1 -0.16247 -0.15184 -0.14111 -0.13668 0.12755 RFO step: Lambda0=2.245083772D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005579 RMS(Int)= 0.00000000 Iteration 2 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 2.55917 0.00000 0.00000 0.00000 0.00000 2.55917 R2 2.73633 0.00000 0.00000 0.00000 0.00000 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76110 0.00000 0.00000 0.00000 0.00000 2.76110 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75785 0.00000 0.00000 0.00000 0.00000 2.75785 R7 2.59241 -0.00001 0.00000 -0.00001 -0.00001 2.59240 R8 2.75657 0.00000 0.00000 0.00000 0.00000 2.75657 R9 2.58993 0.00000 0.00000 0.00000 0.00000 2.58993 R10 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.04581 0.00000 0.00000 0.00000 0.00000 2.04580 R14 2.05049 0.00000 0.00000 0.00000 0.00000 2.05049 R15 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R16 3.92605 0.00000 0.00000 -0.00001 -0.00001 3.92604 R17 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R18 2.74753 0.00000 0.00000 0.00000 0.00000 2.74753 R19 2.69827 0.00000 0.00000 0.00001 0.00001 2.69828 A1 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A4 2.12249 0.00000 0.00000 0.00000 0.00000 2.12249 A5 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A6 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 A7 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 A8 2.10302 0.00000 0.00000 0.00001 0.00001 2.10303 A9 2.12253 0.00000 0.00000 -0.00001 -0.00001 2.12252 A10 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 A11 2.11015 0.00000 0.00000 0.00001 0.00001 2.11016 A12 2.10299 0.00000 0.00000 0.00000 0.00000 2.10299 A13 2.12387 0.00000 0.00000 0.00000 0.00000 2.12387 A14 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A15 2.11725 0.00000 0.00000 0.00000 0.00000 2.11725 A16 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A17 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A18 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A19 2.12638 0.00000 0.00000 0.00001 0.00001 2.12639 A20 2.14664 0.00000 0.00000 0.00000 0.00000 2.14665 A21 1.94798 0.00000 0.00000 -0.00001 -0.00001 1.94797 A22 2.16437 0.00000 0.00000 0.00001 0.00001 2.16438 A23 1.67304 0.00001 0.00000 -0.00001 -0.00001 1.67304 A24 2.13123 0.00000 0.00000 -0.00002 -0.00002 2.13121 A25 1.43288 0.00000 0.00000 0.00000 0.00000 1.43288 A26 1.97822 0.00000 0.00000 0.00001 0.00001 1.97823 A27 1.72903 0.00000 0.00000 0.00001 0.00001 1.72904 A28 2.12819 0.00001 0.00000 0.00006 0.00006 2.12825 A29 2.24699 0.00000 0.00000 -0.00003 -0.00003 2.24696 D1 0.02012 0.00000 0.00000 0.00001 0.00001 0.02013 D2 3.14132 0.00000 0.00000 0.00002 0.00002 3.14134 D3 -3.12234 0.00000 0.00000 0.00000 0.00000 -3.12234 D4 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D5 -0.00486 0.00000 0.00000 0.00002 0.00002 -0.00484 D6 3.13480 0.00000 0.00000 0.00001 0.00001 3.13481 D7 3.13757 0.00000 0.00000 0.00003 0.00003 3.13760 D8 -0.00596 0.00000 0.00000 0.00003 0.00003 -0.00594 D9 -0.01002 0.00000 0.00000 -0.00003 -0.00003 -0.01005 D10 -3.02982 0.00000 0.00000 -0.00002 -0.00002 -3.02983 D11 -3.13208 0.00000 0.00000 -0.00004 -0.00004 -3.13212 D12 0.13131 0.00000 0.00000 -0.00002 -0.00002 0.13129 D13 -0.01408 0.00000 0.00000 0.00002 0.00002 -0.01407 D14 -3.02249 0.00000 0.00000 -0.00001 -0.00001 -3.02250 D15 3.00426 0.00000 0.00000 0.00001 0.00001 3.00427 D16 -0.00414 0.00000 0.00000 -0.00002 -0.00002 -0.00416 D17 -0.03360 0.00000 0.00000 0.00001 0.00001 -0.03359 D18 -2.77227 0.00000 0.00000 0.00001 0.00001 -2.77226 D19 -3.04832 0.00000 0.00000 0.00002 0.00002 -3.04830 D20 0.49619 0.00000 0.00000 0.00002 0.00002 0.49622 D21 0.02952 0.00000 0.00000 0.00001 0.00001 0.02953 D22 -3.12323 0.00000 0.00000 0.00001 0.00001 -3.12322 D23 3.03849 0.00000 0.00000 0.00004 0.00004 3.03853 D24 -0.11426 0.00000 0.00000 0.00004 0.00004 -0.11422 D25 -0.39425 0.00000 0.00000 -0.00002 -0.00002 -0.39427 D26 1.07891 0.00000 0.00000 -0.00002 -0.00002 1.07888 D27 2.90382 0.00000 0.00000 -0.00002 -0.00002 2.90380 D28 2.88363 0.00000 0.00000 -0.00005 -0.00005 2.88359 D29 -1.92639 0.00000 0.00000 -0.00005 -0.00005 -1.92645 D30 -0.10148 0.00000 0.00000 -0.00005 -0.00005 -0.10153 D31 -0.02040 0.00000 0.00000 -0.00003 -0.00003 -0.02043 D32 3.12321 0.00000 0.00000 -0.00003 -0.00003 3.12318 D33 3.13282 0.00000 0.00000 -0.00003 -0.00003 3.13280 D34 -0.00675 0.00000 0.00000 -0.00002 -0.00002 -0.00678 D35 -0.98843 0.00000 0.00000 -0.00005 -0.00005 -0.98849 D36 1.16882 0.00000 0.00000 -0.00004 -0.00004 1.16878 D37 3.13261 0.00000 0.00000 -0.00004 -0.00004 3.13258 D38 -1.82042 0.00000 0.00000 0.00004 0.00004 -1.82037 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000239 0.001800 YES RMS Displacement 0.000056 0.001200 YES Predicted change in Energy=-6.540191D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4611 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3718 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3705 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0877 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0826 -DE/DX = 0.0 ! ! R14 R(10,19) 1.0851 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0839 -DE/DX = 0.0 ! ! R16 R(11,15) 2.0776 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0838 -DE/DX = 0.0 ! ! R18 R(15,17) 1.4539 -DE/DX = 0.0 ! ! R19 R(16,17) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8244 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5297 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6459 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6095 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3786 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0022 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.512 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4943 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.612 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.1582 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.9029 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4924 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6886 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.999 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3093 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1831 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.9391 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8777 -DE/DX = 0.0 ! ! A19 A(3,10,7) 121.8323 -DE/DX = 0.0 ! ! A20 A(3,10,19) 122.9935 -DE/DX = 0.0 ! ! A21 A(7,10,19) 111.6112 -DE/DX = 0.0 ! ! A22 A(4,11,14) 124.0094 -DE/DX = 0.0 ! ! A23 A(4,11,15) 95.8582 -DE/DX = 0.0 ! ! A24 A(4,11,18) 122.1104 -DE/DX = 0.0 ! ! A25 A(14,11,15) 82.0981 -DE/DX = 0.0 ! ! A26 A(14,11,18) 113.3437 -DE/DX = 0.0 ! ! A27 A(15,11,18) 99.066 -DE/DX = 0.0 ! ! A28 A(11,15,17) 121.9365 -DE/DX = 0.0 ! ! A29 A(15,17,16) 128.743 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.1526 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.9846 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -178.8969 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0649 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.2783 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.6107 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7693 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.3417 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.5742 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -173.5957 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.455 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 7.5235 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8069 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -173.1758 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 172.1317 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -0.2371 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -1.9253 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) -158.8394 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -174.656 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 28.4298 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.6914 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -178.9478 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 174.0928 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) -6.5464 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -22.5888 -DE/DX = 0.0 ! ! D26 D(3,4,11,15) 61.8168 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) 166.3769 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 165.2201 -DE/DX = 0.0 ! ! D29 D(5,4,11,15) -110.3743 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -5.8142 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.169 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 178.9465 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.4976 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.3868 -DE/DX = 0.0 ! ! D35 D(4,11,15,17) -56.6331 -DE/DX = 0.0 ! ! D36 D(14,11,15,17) 66.9685 -DE/DX = 0.0 ! ! D37 D(18,11,15,17) 179.4856 -DE/DX = 0.0 ! ! D38 D(11,15,17,16) -104.3023 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.749147 -1.055832 -0.517667 2 6 0 -1.620482 -1.529062 0.062140 3 6 0 -0.617579 -0.631631 0.631034 4 6 0 -0.868621 0.803219 0.541544 5 6 0 -2.088875 1.248477 -0.122210 6 6 0 -2.991469 0.368319 -0.616606 7 1 0 0.797957 -2.184765 1.083409 8 1 0 -3.504918 -1.727102 -0.925906 9 1 0 -1.429149 -2.598433 0.141607 10 6 0 0.575380 -1.125359 1.094758 11 6 0 0.084812 1.709889 0.925299 12 1 0 -2.248908 2.324918 -0.194025 13 1 0 -3.910326 0.696738 -1.097095 14 1 0 0.891266 1.486664 1.614267 15 8 0 1.505066 1.129909 -0.475708 16 8 0 3.231595 -0.779456 -0.122736 17 16 0 1.985005 -0.239764 -0.562675 18 1 0 0.014819 2.761395 0.672293 19 1 0 1.198048 -0.593782 1.806861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354255 0.000000 3 C 2.458260 1.461109 0.000000 4 C 2.848575 2.496930 1.459392 0.000000 5 C 2.429441 2.822783 2.503377 1.458713 0.000000 6 C 1.448004 2.437285 2.862143 2.457018 1.354172 7 H 4.052145 2.705880 2.149560 3.463978 4.644832 8 H 1.090162 2.136949 3.458446 3.937765 3.391928 9 H 2.134633 1.089255 2.183230 3.470645 3.911976 10 C 3.695569 2.459896 1.371845 2.471962 3.770194 11 C 4.214580 3.760835 2.462247 1.370530 2.456643 12 H 3.432849 3.913273 3.476081 2.182160 1.090639 13 H 2.180728 3.397263 3.948820 3.456652 2.138340 14 H 4.925651 4.220496 2.780384 2.171413 3.457359 15 O 4.783048 4.138654 2.972124 2.603059 3.613230 16 O 6.000136 4.913119 3.925068 4.444985 5.693849 17 S 4.804185 3.879719 2.889973 3.232691 4.359515 18 H 4.860734 4.631903 3.451703 2.152212 2.710292 19 H 4.604049 3.444258 2.163447 2.797098 4.233095 6 7 8 9 10 6 C 0.000000 7 H 4.875248 0.000000 8 H 2.179469 4.770905 0.000000 9 H 3.437637 2.453184 2.491510 0.000000 10 C 4.228742 1.082594 4.592821 2.663940 0.000000 11 C 3.693344 3.962562 5.303398 4.633345 2.882361 12 H 2.135007 5.590390 4.304890 5.002403 4.641333 13 H 1.087670 5.935114 2.463465 4.306828 5.314679 14 H 4.615531 3.710783 6.008928 4.923522 2.681854 15 O 4.562752 3.730672 5.784906 4.784477 2.901192 16 O 6.347269 3.058148 6.850089 5.010098 2.942349 17 S 5.013779 2.810997 5.699419 4.209011 2.349129 18 H 4.052881 5.024621 5.923630 5.576237 3.949628 19 H 4.934662 1.792953 5.556106 3.700521 1.085072 11 12 13 14 15 11 C 0.000000 12 H 2.660338 0.000000 13 H 4.591043 2.495359 0.000000 14 H 1.083916 3.719312 5.570526 0.000000 15 O 2.077575 3.949647 5.468110 2.207266 0.000000 16 O 4.146981 6.299058 7.357687 3.691831 2.598301 17 S 3.102571 4.963821 5.993127 2.985950 1.453929 18 H 1.083779 2.462819 4.774967 1.811191 2.490078 19 H 2.706168 4.940026 6.016135 2.111744 2.876716 16 17 18 19 16 O 0.000000 17 S 1.427865 0.000000 18 H 4.849468 3.796543 0.000000 19 H 2.809472 2.521772 3.734232 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.718635 -1.139625 -0.451149 2 6 0 -1.565527 -1.555299 0.124666 3 6 0 -0.584602 -0.606393 0.646397 4 6 0 -0.885400 0.815494 0.513802 5 6 0 -2.130425 1.197359 -0.143416 6 6 0 -3.010509 0.271547 -0.592981 7 1 0 0.889655 -2.095506 1.125687 8 1 0 -3.457688 -1.849003 -0.824026 9 1 0 -1.336910 -2.614438 0.236178 10 6 0 0.631600 -1.044306 1.105791 11 6 0 0.042828 1.765759 0.851060 12 1 0 -2.327880 2.264859 -0.248047 13 1 0 -3.947478 0.552887 -1.068335 14 1 0 0.867238 1.592767 1.533186 15 8 0 1.459384 1.186558 -0.554008 16 8 0 3.254876 -0.651387 -0.167573 17 16 0 1.983906 -0.168546 -0.603805 18 1 0 -0.066692 2.805255 0.564652 19 1 0 1.247204 -0.468675 1.789211 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112224 0.6908694 0.5919542 ********************************************************************** 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 -- -1.16874 -1.10167 -1.08057 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84890 -0.77589 -0.74767 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54489 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51863 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45780 -0.44367 -0.43621 -0.42762 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34388 -0.31284 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15606 Alpha virt. eigenvalues -- 0.16549 0.17959 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21236 0.21970 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23445 0.27922 0.28863 Alpha virt. eigenvalues -- 0.29452 0.29987 0.33107 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055109 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259787 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795514 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142520 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069788 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221132 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.823307 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858726 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839414 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.543418 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.089204 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856676 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.845514 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852402 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.638800 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.633164 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.801869 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852234 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.821420 Mulliken charges: 1 1 C -0.055109 2 C -0.259787 3 C 0.204486 4 C -0.142520 5 C -0.069788 6 C -0.221132 7 H 0.176693 8 H 0.141274 9 H 0.160586 10 C -0.543418 11 C -0.089204 12 H 0.143324 13 H 0.154486 14 H 0.147598 15 O -0.638800 16 O -0.633164 17 S 1.198131 18 H 0.147766 19 H 0.178580 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086165 2 C -0.099201 3 C 0.204486 4 C -0.142520 5 C 0.073536 6 C -0.066647 10 C -0.188146 11 C 0.206160 15 O -0.638800 16 O -0.633164 17 S 1.198131 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8203 Y= 0.5584 Z= -0.3804 Tot= 2.9001 N-N= 3.373153438213D+02 E-N=-6.031474754255D+02 KE=-3.430470487965D+01 1|1| IMPERIAL COLLEGE-CHWS-292|FTS|RPM6|ZDO|C8H8O2S1|ST3515|22-Jan-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,-2.749147116,-1.0558316604,-0. 5176672057|C,-1.620482204,-1.5290622832,0.0621396652|C,-0.6175787143,- 0.6316309643,0.631034002|C,-0.8686205107,0.803218912,0.5415436148|C,-2 .0888749263,1.2484771407,-0.1222102766|C,-2.9914694855,0.3683192186,-0 .616605652|H,0.7979570383,-2.1847647734,1.0834087639|H,-3.5049183813,- 1.7271018242,-0.9259056531|H,-1.4291486133,-2.5984326263,0.1416068574| C,0.5753799538,-1.1253594313,1.0947576959|C,0.084812271,1.7098885121,0 .925299418|H,-2.2489075336,2.3249183746,-0.1940245064|H,-3.91032563,0. 6967380008,-1.097095071|H,0.8912664834,1.4866642866,1.6142670984|O,1.5 050660369,1.1299088722,-0.47570821|O,3.2315949328,-0.7794561002,-0.122 7356533|S,1.9850053848,-0.2397643628,-0.5626749756|H,0.0148194293,2.76 13949288,0.67229285|H,1.1980475846,-0.5937822203,1.806861238||Version= EM64W-G09RevD.01|State=1-A|HF=-0.0037278|RMSD=6.395e-009|RMSF=1.437e-0 06|Dipole=-1.0989658,0.2619132,-0.1598234|PG=C01 [X(C8H8O2S1)]||@ PICNIC: A SNACK IN THE GRASS. Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 22 15:43:57 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Yr 3 TS Comp Lab\Method 3 DA Reactants TS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.749147116,-1.0558316604,-0.5176672057 C,0,-1.620482204,-1.5290622832,0.0621396652 C,0,-0.6175787143,-0.6316309643,0.631034002 C,0,-0.8686205107,0.803218912,0.5415436148 C,0,-2.0888749263,1.2484771407,-0.1222102766 C,0,-2.9914694855,0.3683192186,-0.616605652 H,0,0.7979570383,-2.1847647734,1.0834087639 H,0,-3.5049183813,-1.7271018242,-0.9259056531 H,0,-1.4291486133,-2.5984326263,0.1416068574 C,0,0.5753799538,-1.1253594313,1.0947576959 C,0,0.084812271,1.7098885121,0.925299418 H,0,-2.2489075336,2.3249183746,-0.1940245064 H,0,-3.91032563,0.6967380008,-1.097095071 H,0,0.8912664834,1.4866642866,1.6142670984 O,0,1.5050660369,1.1299088722,-0.47570821 O,0,3.2315949328,-0.7794561002,-0.1227356533 S,0,1.9850053848,-0.2397643628,-0.5626749756 H,0,0.0148194293,2.7613949288,0.67229285 H,0,1.1980475846,-0.5937822203,1.806861238 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.448 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0902 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4611 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0893 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4594 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3718 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4587 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3705 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3542 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0877 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0826 calculate D2E/DX2 analytically ! ! R14 R(10,19) 1.0851 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0839 calculate D2E/DX2 analytically ! ! R16 R(11,15) 2.0776 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0838 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.4539 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.4279 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8244 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5297 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6459 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6095 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3786 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0022 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.512 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4943 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.612 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.1582 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.9029 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4924 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6886 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.999 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3093 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1831 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.9391 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8777 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 121.8323 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 122.9935 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 111.6112 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 124.0094 calculate D2E/DX2 analytically ! ! A23 A(4,11,15) 95.8582 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 122.1104 calculate D2E/DX2 analytically ! ! A25 A(14,11,15) 82.0981 calculate D2E/DX2 analytically ! ! A26 A(14,11,18) 113.3437 calculate D2E/DX2 analytically ! ! A27 A(15,11,18) 99.066 calculate D2E/DX2 analytically ! ! A28 A(11,15,17) 121.9365 calculate D2E/DX2 analytically ! ! A29 A(15,17,16) 128.743 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.1526 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.9846 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -178.8969 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.0649 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.2783 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.6107 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.7693 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.3417 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.5742 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -173.5957 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.455 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 7.5235 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.8069 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -173.1758 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 172.1317 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -0.2371 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -1.9253 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) -158.8394 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -174.656 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) 28.4298 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 1.6914 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) -178.9478 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) 174.0928 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) -6.5464 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -22.5888 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,15) 61.8168 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) 166.3769 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 165.2201 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,15) -110.3743 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -5.8142 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.169 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 178.9465 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.4976 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.3868 calculate D2E/DX2 analytically ! ! D35 D(4,11,15,17) -56.6331 calculate D2E/DX2 analytically ! ! D36 D(14,11,15,17) 66.9685 calculate D2E/DX2 analytically ! ! D37 D(18,11,15,17) 179.4856 calculate D2E/DX2 analytically ! ! D38 D(11,15,17,16) -104.3023 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.749147 -1.055832 -0.517667 2 6 0 -1.620482 -1.529062 0.062140 3 6 0 -0.617579 -0.631631 0.631034 4 6 0 -0.868621 0.803219 0.541544 5 6 0 -2.088875 1.248477 -0.122210 6 6 0 -2.991469 0.368319 -0.616606 7 1 0 0.797957 -2.184765 1.083409 8 1 0 -3.504918 -1.727102 -0.925906 9 1 0 -1.429149 -2.598433 0.141607 10 6 0 0.575380 -1.125359 1.094758 11 6 0 0.084812 1.709889 0.925299 12 1 0 -2.248908 2.324918 -0.194025 13 1 0 -3.910326 0.696738 -1.097095 14 1 0 0.891266 1.486664 1.614267 15 8 0 1.505066 1.129909 -0.475708 16 8 0 3.231595 -0.779456 -0.122736 17 16 0 1.985005 -0.239764 -0.562675 18 1 0 0.014819 2.761395 0.672293 19 1 0 1.198048 -0.593782 1.806861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354255 0.000000 3 C 2.458260 1.461109 0.000000 4 C 2.848575 2.496930 1.459392 0.000000 5 C 2.429441 2.822783 2.503377 1.458713 0.000000 6 C 1.448004 2.437285 2.862143 2.457018 1.354172 7 H 4.052145 2.705880 2.149560 3.463978 4.644832 8 H 1.090162 2.136949 3.458446 3.937765 3.391928 9 H 2.134633 1.089255 2.183230 3.470645 3.911976 10 C 3.695569 2.459896 1.371845 2.471962 3.770194 11 C 4.214580 3.760835 2.462247 1.370530 2.456643 12 H 3.432849 3.913273 3.476081 2.182160 1.090639 13 H 2.180728 3.397263 3.948820 3.456652 2.138340 14 H 4.925651 4.220496 2.780384 2.171413 3.457359 15 O 4.783048 4.138654 2.972124 2.603059 3.613230 16 O 6.000136 4.913119 3.925068 4.444985 5.693849 17 S 4.804185 3.879719 2.889973 3.232691 4.359515 18 H 4.860734 4.631903 3.451703 2.152212 2.710292 19 H 4.604049 3.444258 2.163447 2.797098 4.233095 6 7 8 9 10 6 C 0.000000 7 H 4.875248 0.000000 8 H 2.179469 4.770905 0.000000 9 H 3.437637 2.453184 2.491510 0.000000 10 C 4.228742 1.082594 4.592821 2.663940 0.000000 11 C 3.693344 3.962562 5.303398 4.633345 2.882361 12 H 2.135007 5.590390 4.304890 5.002403 4.641333 13 H 1.087670 5.935114 2.463465 4.306828 5.314679 14 H 4.615531 3.710783 6.008928 4.923522 2.681854 15 O 4.562752 3.730672 5.784906 4.784477 2.901192 16 O 6.347269 3.058148 6.850089 5.010098 2.942349 17 S 5.013779 2.810997 5.699419 4.209011 2.349129 18 H 4.052881 5.024621 5.923630 5.576237 3.949628 19 H 4.934662 1.792953 5.556106 3.700521 1.085072 11 12 13 14 15 11 C 0.000000 12 H 2.660338 0.000000 13 H 4.591043 2.495359 0.000000 14 H 1.083916 3.719312 5.570526 0.000000 15 O 2.077575 3.949647 5.468110 2.207266 0.000000 16 O 4.146981 6.299058 7.357687 3.691831 2.598301 17 S 3.102571 4.963821 5.993127 2.985950 1.453929 18 H 1.083779 2.462819 4.774967 1.811191 2.490078 19 H 2.706168 4.940026 6.016135 2.111744 2.876716 16 17 18 19 16 O 0.000000 17 S 1.427865 0.000000 18 H 4.849468 3.796543 0.000000 19 H 2.809472 2.521772 3.734232 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.718635 -1.139625 -0.451149 2 6 0 -1.565527 -1.555299 0.124666 3 6 0 -0.584602 -0.606393 0.646397 4 6 0 -0.885400 0.815494 0.513802 5 6 0 -2.130425 1.197359 -0.143416 6 6 0 -3.010509 0.271547 -0.592981 7 1 0 0.889655 -2.095506 1.125687 8 1 0 -3.457688 -1.849003 -0.824026 9 1 0 -1.336910 -2.614438 0.236178 10 6 0 0.631600 -1.044306 1.105791 11 6 0 0.042828 1.765759 0.851060 12 1 0 -2.327880 2.264859 -0.248047 13 1 0 -3.947478 0.552887 -1.068335 14 1 0 0.867238 1.592767 1.533186 15 8 0 1.459384 1.186558 -0.554008 16 8 0 3.254876 -0.651387 -0.167573 17 16 0 1.983906 -0.168546 -0.603805 18 1 0 -0.066692 2.805255 0.564652 19 1 0 1.247204 -0.468675 1.789211 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112224 0.6908694 0.5919542 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3153438213 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Method 3 DA Reactants TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.372778081351E-02 A.U. after 2 cycles NFock= 1 Conv=0.93D-09 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.22D-01 Max=4.70D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.14D-02 Max=7.46D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.85D-02 Max=2.65D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.45D-03 Max=6.23D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.60D-03 Max=1.94D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.96D-04 Max=3.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.57D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.50D-05 Max=4.43D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 59 RMS=1.14D-05 Max=1.01D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.59D-06 Max=2.21D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=5.79D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.03D-07 Max=7.18D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=1.87D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.87D-09 Max=3.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 108.13 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 -- -1.16874 -1.10167 -1.08057 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84890 -0.77589 -0.74767 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54489 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51863 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45780 -0.44367 -0.43621 -0.42762 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34388 -0.31284 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15606 Alpha virt. eigenvalues -- 0.16549 0.17959 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21236 0.21970 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23445 0.27922 0.28863 Alpha virt. eigenvalues -- 0.29452 0.29987 0.33107 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055109 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259787 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795514 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142520 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069788 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221132 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.823307 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858726 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839414 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.543418 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.089204 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856676 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.845514 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852402 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.638800 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.633164 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.801869 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852234 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.821420 Mulliken charges: 1 1 C -0.055109 2 C -0.259787 3 C 0.204486 4 C -0.142520 5 C -0.069788 6 C -0.221132 7 H 0.176693 8 H 0.141274 9 H 0.160586 10 C -0.543418 11 C -0.089204 12 H 0.143324 13 H 0.154486 14 H 0.147598 15 O -0.638800 16 O -0.633164 17 S 1.198131 18 H 0.147766 19 H 0.178580 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086165 2 C -0.099201 3 C 0.204486 4 C -0.142520 5 C 0.073536 6 C -0.066646 10 C -0.188146 11 C 0.206160 15 O -0.638800 16 O -0.633164 17 S 1.198131 APT charges: 1 1 C 0.118562 2 C -0.407775 3 C 0.488841 4 C -0.430063 5 C 0.039150 6 C -0.438950 7 H 0.227727 8 H 0.172898 9 H 0.183924 10 C -0.885498 11 C 0.039276 12 H 0.161259 13 H 0.201001 14 H 0.129426 15 O -0.536326 16 O -0.835849 17 S 1.399810 18 H 0.185752 19 H 0.186818 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.291460 2 C -0.223850 3 C 0.488841 4 C -0.430063 5 C 0.200410 6 C -0.237949 10 C -0.470954 11 C 0.354454 15 O -0.536326 16 O -0.835849 17 S 1.399810 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8203 Y= 0.5584 Z= -0.3804 Tot= 2.9001 N-N= 3.373153438213D+02 E-N=-6.031474754281D+02 KE=-3.430470488123D+01 Exact polarizability: 159.955 -11.123 117.260 17.462 0.060 47.189 Approx polarizability: 127.248 -14.941 106.601 18.818 -1.836 37.926 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 --- -351.4876 -1.6131 -0.5823 -0.3256 0.0948 0.4612 Low frequencies --- 1.4339 66.1030 95.9953 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 69.2634675 37.4154179 41.2808334 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 -- -351.4876 66.1030 95.9953 Red. masses -- 7.2537 7.5118 5.8488 Frc consts -- 0.5280 0.0193 0.0318 IR Inten -- 33.3411 3.0367 0.9182 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 -0.11 0.05 0.03 -0.22 -0.02 0.22 2 6 0.02 0.02 0.02 -0.04 0.01 -0.14 -0.18 -0.04 0.12 3 6 0.00 0.02 -0.06 -0.01 -0.03 -0.12 -0.06 -0.05 -0.09 4 6 0.02 -0.06 -0.06 -0.01 -0.01 -0.03 -0.02 -0.04 -0.13 5 6 0.05 -0.01 0.01 -0.10 0.03 0.16 0.01 -0.03 -0.17 6 6 0.01 -0.01 0.02 -0.16 0.06 0.21 -0.11 -0.02 0.03 7 1 0.14 0.06 -0.26 -0.04 -0.07 -0.18 -0.06 -0.07 -0.18 8 1 0.00 0.00 0.03 -0.14 0.08 0.04 -0.34 -0.01 0.43 9 1 0.00 0.02 0.03 0.00 0.01 -0.29 -0.24 -0.04 0.21 10 6 0.20 0.08 -0.27 -0.02 -0.07 -0.13 -0.04 -0.07 -0.15 11 6 0.31 -0.10 -0.29 0.03 -0.04 -0.10 -0.04 -0.05 -0.03 12 1 0.05 -0.01 0.02 -0.12 0.04 0.27 0.11 -0.03 -0.33 13 1 0.00 0.03 0.05 -0.23 0.09 0.38 -0.11 0.00 0.04 14 1 -0.02 -0.04 0.14 0.12 -0.06 -0.21 -0.12 -0.07 0.06 15 8 -0.23 0.06 0.24 -0.04 -0.11 -0.24 0.18 0.11 0.17 16 8 -0.02 0.05 0.02 0.12 0.22 0.34 0.09 -0.04 -0.03 17 16 -0.12 -0.04 0.11 0.13 -0.06 0.00 0.13 0.10 0.00 18 1 0.39 -0.14 -0.47 0.01 -0.03 -0.07 -0.01 -0.05 -0.02 19 1 -0.04 -0.06 0.07 -0.03 -0.11 -0.08 -0.01 -0.09 -0.17 4 5 6 A A A Frequencies -- 107.7626 158.3320 218.2738 Red. masses -- 4.9992 13.1346 5.5482 Frc consts -- 0.0342 0.1940 0.1557 IR Inten -- 3.9409 6.9545 38.8026 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 0.04 0.05 -0.05 0.08 0.02 -0.01 0.06 2 6 -0.13 -0.02 0.16 0.07 -0.05 0.03 0.03 0.05 0.09 3 6 -0.03 -0.08 0.08 0.10 -0.04 -0.05 0.05 0.10 -0.06 4 6 0.06 -0.06 0.06 0.11 -0.03 -0.01 -0.09 0.09 0.07 5 6 0.17 0.01 -0.11 0.11 -0.04 -0.02 -0.06 0.03 -0.03 6 6 0.14 0.07 -0.16 0.09 -0.05 0.04 0.03 -0.02 -0.10 7 1 -0.07 -0.15 -0.02 0.16 -0.04 -0.20 0.18 0.13 -0.37 8 1 -0.11 0.09 0.08 0.00 -0.05 0.16 0.01 -0.05 0.16 9 1 -0.27 -0.04 0.32 0.07 -0.05 0.05 0.03 0.06 0.21 10 6 -0.03 -0.14 0.02 0.11 -0.04 -0.13 0.18 0.13 -0.32 11 6 0.07 -0.10 0.12 0.07 -0.03 0.05 -0.18 0.11 0.22 12 1 0.29 0.02 -0.22 0.12 -0.04 -0.06 -0.09 0.02 -0.07 13 1 0.24 0.12 -0.33 0.08 -0.04 0.04 0.08 -0.08 -0.25 14 1 0.06 -0.16 0.12 0.11 -0.06 0.00 -0.12 0.06 0.13 15 8 -0.16 -0.04 -0.10 0.12 0.22 -0.12 -0.04 -0.13 0.09 16 8 0.03 0.25 0.04 -0.47 -0.23 0.49 0.04 0.00 0.08 17 16 -0.03 0.01 -0.06 -0.11 0.14 -0.18 0.01 -0.13 -0.06 18 1 0.11 -0.09 0.17 0.04 -0.01 0.13 -0.22 0.13 0.33 19 1 0.06 -0.17 -0.05 0.17 -0.08 -0.15 0.15 0.08 -0.22 7 8 9 A A A Frequencies -- 239.2778 291.7936 303.9792 Red. masses -- 3.7025 10.5484 10.8929 Frc consts -- 0.1249 0.5292 0.5930 IR Inten -- 8.2877 42.1448 109.5677 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.15 0.03 -0.01 -0.06 -0.01 -0.02 -0.01 2 6 -0.12 0.00 0.18 0.00 0.00 -0.01 -0.04 -0.02 0.05 3 6 -0.09 0.00 0.13 -0.05 0.02 0.06 0.01 -0.03 -0.03 4 6 -0.08 -0.01 0.12 -0.01 0.02 -0.06 0.04 -0.01 0.02 5 6 -0.12 -0.01 0.19 -0.03 0.00 -0.01 -0.01 -0.03 0.07 6 6 0.03 -0.01 -0.12 -0.05 -0.02 0.06 0.04 -0.02 -0.04 7 1 0.00 0.00 -0.16 -0.11 0.08 0.43 -0.03 -0.15 -0.34 8 1 0.13 -0.01 -0.33 0.10 -0.02 -0.19 -0.02 -0.02 0.00 9 1 -0.22 0.00 0.38 0.04 0.00 -0.05 -0.10 -0.03 0.16 10 6 0.00 0.00 -0.08 -0.09 0.06 0.19 0.05 -0.12 -0.18 11 6 0.03 -0.02 -0.14 0.07 -0.05 -0.06 -0.05 0.07 -0.01 12 1 -0.24 -0.01 0.42 -0.07 0.00 0.03 -0.05 -0.03 0.16 13 1 0.10 0.00 -0.25 -0.12 -0.03 0.18 0.08 0.00 -0.11 14 1 0.06 0.05 -0.14 -0.05 -0.10 0.09 0.14 0.14 -0.24 15 8 0.05 0.03 -0.01 0.26 0.00 0.39 0.47 0.19 -0.20 16 8 0.02 -0.06 0.02 0.00 0.31 0.11 0.01 0.22 -0.09 17 16 0.08 0.04 -0.04 -0.08 -0.16 -0.30 -0.25 -0.13 0.20 18 1 0.06 -0.05 -0.28 0.23 -0.06 -0.18 -0.19 0.07 0.04 19 1 0.06 -0.04 -0.11 -0.02 0.23 -0.03 0.02 -0.30 0.02 10 11 12 A A A Frequencies -- 348.0446 419.6457 436.5521 Red. masses -- 2.7376 2.6536 2.5805 Frc consts -- 0.1954 0.2753 0.2898 IR Inten -- 15.5894 4.4502 8.3241 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.01 0.07 -0.09 -0.06 -0.08 -0.05 0.15 2 6 -0.03 -0.03 0.00 0.03 0.04 0.07 0.08 0.02 -0.13 3 6 -0.05 -0.01 -0.04 -0.06 0.15 0.03 -0.03 0.07 -0.01 4 6 -0.06 -0.02 -0.02 0.00 0.15 -0.06 -0.08 0.07 0.14 5 6 -0.04 0.01 0.00 -0.04 0.01 -0.08 -0.06 -0.01 0.05 6 6 -0.02 -0.01 -0.03 -0.03 -0.10 0.08 0.07 -0.05 -0.12 7 1 0.21 0.29 0.20 -0.34 -0.14 -0.22 -0.13 -0.04 -0.13 8 1 -0.04 0.00 0.00 0.20 -0.14 -0.22 -0.21 -0.07 0.48 9 1 -0.04 -0.03 0.03 0.12 0.06 0.14 0.23 0.04 -0.29 10 6 0.03 0.24 0.01 -0.11 -0.08 -0.06 -0.08 -0.03 0.02 11 6 0.10 -0.21 0.11 0.13 -0.01 0.09 0.09 -0.01 -0.03 12 1 -0.05 0.01 0.03 -0.13 -0.02 -0.16 -0.08 -0.02 -0.02 13 1 -0.01 -0.01 -0.05 -0.14 -0.16 0.24 0.24 -0.07 -0.47 14 1 0.06 -0.48 0.10 0.04 -0.28 0.13 0.11 -0.08 -0.06 15 8 0.05 0.04 -0.09 -0.01 0.00 -0.03 0.02 0.01 0.00 16 8 0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 17 16 0.00 -0.01 0.02 0.00 0.01 0.01 0.01 0.00 -0.01 18 1 0.29 -0.14 0.30 0.36 0.04 0.22 0.20 -0.02 -0.09 19 1 -0.14 0.46 0.00 0.06 -0.31 -0.04 -0.08 -0.15 0.11 13 14 15 A A A Frequencies -- 448.2574 489.3897 558.2130 Red. masses -- 2.8237 4.8022 6.7802 Frc consts -- 0.3343 0.6776 1.2448 IR Inten -- 7.6078 0.5121 1.3800 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 0.12 0.16 0.08 -0.25 -0.04 -0.13 2 6 0.02 0.02 -0.06 0.13 0.14 0.06 -0.12 0.33 -0.05 3 6 -0.09 -0.02 0.22 0.18 0.02 0.08 0.15 0.05 0.05 4 6 -0.10 -0.03 0.19 -0.15 -0.07 -0.10 0.16 0.02 0.06 5 6 0.07 -0.02 -0.14 -0.18 0.06 -0.07 0.03 -0.35 0.02 6 6 -0.07 0.01 0.08 -0.17 0.08 -0.11 -0.24 -0.08 -0.12 7 1 0.14 0.05 -0.26 -0.03 -0.20 -0.05 0.13 0.00 0.11 8 1 0.11 0.02 -0.24 0.18 0.03 0.17 -0.10 -0.22 -0.05 9 1 0.16 0.01 -0.39 0.03 0.11 0.03 -0.13 0.31 0.00 10 6 0.05 0.04 -0.07 0.14 -0.15 0.09 0.15 0.00 0.09 11 6 -0.03 -0.03 -0.02 -0.07 -0.20 -0.04 0.12 0.08 0.09 12 1 0.30 -0.01 -0.52 -0.11 0.08 0.03 0.01 -0.33 0.05 13 1 -0.08 0.03 0.12 -0.18 -0.08 -0.14 -0.18 0.17 -0.07 14 1 -0.07 0.08 0.05 -0.15 -0.41 0.00 0.14 0.10 0.08 15 8 0.04 0.02 -0.04 0.02 0.02 -0.01 0.00 0.01 -0.01 16 8 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 17 16 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 18 1 0.05 -0.09 -0.29 0.11 -0.16 0.07 0.07 0.09 0.12 19 1 0.05 -0.02 -0.01 0.28 -0.36 0.13 0.15 -0.01 0.10 16 17 18 A A A Frequencies -- 707.5267 712.6737 747.4762 Red. masses -- 1.4187 1.7311 1.1259 Frc consts -- 0.4184 0.5180 0.3706 IR Inten -- 21.3671 0.6882 7.5434 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.02 -0.03 0.00 0.05 0.00 0.00 0.01 2 6 0.01 0.00 -0.03 0.00 -0.01 0.00 0.00 0.01 0.01 3 6 -0.05 -0.01 0.09 -0.07 -0.01 0.16 0.03 0.00 -0.05 4 6 0.05 -0.01 -0.11 0.07 0.00 -0.13 -0.02 0.01 0.05 5 6 0.01 0.00 0.02 -0.02 0.00 0.03 -0.01 0.00 0.01 6 6 0.03 0.00 -0.04 0.01 0.00 -0.03 -0.01 0.00 0.01 7 1 0.05 0.02 -0.14 -0.10 -0.02 0.15 -0.28 -0.09 0.62 8 1 -0.08 0.01 0.14 0.06 0.01 -0.12 0.05 0.00 -0.09 9 1 0.05 -0.01 -0.12 0.23 -0.01 -0.49 0.04 0.01 -0.08 10 6 0.01 0.01 -0.01 0.02 0.01 -0.05 0.00 -0.04 -0.04 11 6 -0.03 0.02 0.07 0.01 0.01 -0.02 0.00 0.00 0.01 12 1 -0.17 0.00 0.37 -0.04 0.00 0.09 0.05 0.00 -0.10 13 1 -0.03 0.01 0.08 0.10 0.00 -0.21 0.05 -0.01 -0.10 14 1 -0.41 0.08 0.52 0.20 -0.09 -0.27 -0.13 0.04 0.18 15 8 0.01 0.00 -0.03 -0.01 -0.01 0.02 0.00 0.01 -0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 18 1 0.31 -0.08 -0.43 -0.23 0.11 0.45 0.15 -0.05 -0.24 19 1 0.02 -0.03 0.01 0.23 0.07 -0.29 0.29 0.19 -0.47 19 20 21 A A A Frequencies -- 813.7893 822.3761 855.4596 Red. masses -- 1.2854 5.2320 2.8851 Frc consts -- 0.5015 2.0848 1.2440 IR Inten -- 51.7255 5.3796 28.5630 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.03 -0.21 -0.22 -0.12 0.04 0.04 0.02 2 6 -0.04 0.01 0.05 -0.09 0.19 -0.07 0.06 0.14 0.04 3 6 0.03 0.00 -0.05 0.09 0.04 0.07 -0.07 0.11 -0.04 4 6 0.01 0.00 -0.05 -0.11 -0.02 -0.04 -0.01 -0.13 -0.02 5 6 -0.03 0.02 0.06 0.03 0.22 -0.01 0.11 -0.10 0.05 6 6 0.00 -0.01 0.07 0.29 -0.09 0.12 0.05 -0.01 0.02 7 1 0.11 0.01 -0.15 -0.04 -0.06 0.08 -0.56 -0.04 0.05 8 1 0.21 0.00 -0.47 -0.33 -0.12 0.01 0.12 -0.05 0.04 9 1 0.11 0.01 -0.21 0.00 0.21 0.10 0.17 0.16 0.04 10 6 0.01 -0.01 0.03 0.14 -0.01 0.06 -0.11 0.09 -0.04 11 6 -0.02 0.01 0.01 -0.11 -0.10 -0.07 -0.07 -0.12 -0.01 12 1 0.14 0.01 -0.29 -0.14 0.17 0.01 0.18 -0.08 0.14 13 1 0.30 0.00 -0.53 0.19 0.03 0.31 0.08 0.11 0.05 14 1 -0.15 -0.02 0.17 -0.09 -0.25 -0.12 -0.13 0.14 0.11 15 8 0.00 0.01 -0.01 0.00 0.00 0.01 -0.03 0.12 -0.03 16 8 0.01 0.00 0.00 0.00 0.00 0.00 0.07 -0.04 0.02 17 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.03 18 1 0.09 -0.01 -0.08 -0.08 -0.06 0.07 -0.50 -0.13 0.03 19 1 -0.15 -0.08 0.24 0.34 -0.16 -0.01 -0.10 -0.18 0.15 22 23 24 A A A Frequencies -- 893.3810 897.8450 945.4769 Red. masses -- 4.4458 1.6019 1.5383 Frc consts -- 2.0906 0.7608 0.8102 IR Inten -- 84.2315 16.4654 6.3019 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.00 0.03 0.00 -0.07 0.03 0.02 -0.01 2 6 -0.06 -0.12 0.03 0.04 -0.04 -0.11 0.02 0.10 0.03 3 6 0.02 -0.05 0.00 -0.04 -0.01 0.08 -0.03 -0.02 0.02 4 6 -0.04 0.06 0.05 0.03 0.00 -0.06 -0.02 0.00 -0.01 5 6 -0.06 0.09 -0.07 -0.04 0.00 0.07 0.03 -0.04 0.05 6 6 -0.01 0.00 -0.07 -0.04 0.00 0.06 0.04 -0.02 0.00 7 1 0.03 -0.09 0.35 -0.10 -0.02 0.02 0.42 0.05 0.18 8 1 -0.08 0.06 -0.08 -0.20 0.03 0.33 0.02 -0.06 0.18 9 1 0.03 -0.13 -0.33 -0.31 -0.04 0.53 0.08 0.09 -0.02 10 6 0.10 -0.07 0.04 0.02 0.01 0.00 -0.05 -0.11 -0.05 11 6 0.06 0.11 0.02 0.00 0.03 0.00 -0.06 0.04 -0.06 12 1 -0.25 0.07 0.09 0.22 0.00 -0.42 0.10 -0.04 -0.12 13 1 -0.21 -0.10 0.26 0.16 0.01 -0.32 0.01 0.03 0.11 14 1 -0.05 0.10 0.16 -0.08 -0.04 0.08 -0.17 -0.38 0.02 15 8 -0.10 0.29 -0.03 -0.02 0.05 -0.01 -0.01 0.02 0.00 16 8 0.19 -0.09 0.06 0.04 -0.02 0.01 0.01 -0.01 0.00 17 16 -0.01 -0.09 -0.05 0.00 -0.02 -0.01 0.00 -0.01 0.00 18 1 -0.05 0.17 0.30 0.03 0.06 0.10 0.23 0.12 0.20 19 1 -0.14 -0.12 0.31 0.15 -0.07 -0.06 -0.46 0.40 -0.05 25 26 27 A A A Frequencies -- 955.6366 962.5815 985.6933 Red. masses -- 1.5445 1.5123 1.6817 Frc consts -- 0.8311 0.8256 0.9627 IR Inten -- 3.0093 1.4706 3.7749 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 -0.03 0.02 0.07 0.07 0.00 -0.14 2 6 0.04 0.08 -0.03 0.03 -0.02 -0.07 -0.05 -0.01 0.09 3 6 -0.03 -0.01 0.03 0.00 0.00 0.01 0.01 0.00 -0.02 4 6 0.03 -0.01 -0.01 -0.03 0.01 0.04 -0.01 0.00 0.02 5 6 -0.03 0.08 -0.07 0.09 -0.04 -0.10 0.04 -0.01 -0.07 6 6 -0.03 -0.02 0.05 -0.02 0.00 0.07 -0.06 0.00 0.12 7 1 0.30 0.04 0.12 -0.04 -0.01 0.00 -0.06 -0.01 0.02 8 1 0.10 -0.11 -0.01 0.15 0.04 -0.34 -0.30 0.01 0.57 9 1 -0.04 0.08 0.23 -0.20 -0.02 0.32 0.18 -0.01 -0.38 10 6 -0.02 -0.08 -0.03 0.00 0.01 0.00 0.01 0.01 0.00 11 6 0.06 -0.06 0.07 -0.04 0.04 -0.05 -0.01 0.01 -0.01 12 1 -0.21 0.06 0.17 -0.23 -0.03 0.55 -0.13 -0.01 0.28 13 1 0.10 -0.15 -0.28 0.18 0.08 -0.28 0.23 0.02 -0.43 14 1 0.21 0.45 -0.03 -0.08 -0.31 -0.06 -0.01 -0.05 -0.02 15 8 -0.01 0.02 0.00 -0.01 0.02 0.00 0.00 -0.01 0.00 16 8 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 17 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 -0.34 -0.14 -0.21 0.20 0.10 0.17 0.04 0.01 0.01 19 1 -0.26 0.27 -0.07 0.07 -0.01 -0.05 -0.01 -0.05 0.07 28 29 30 A A A Frequencies -- 1040.5436 1058.0192 1106.3688 Red. masses -- 1.3832 1.2668 1.7929 Frc consts -- 0.8824 0.8355 1.2930 IR Inten -- 122.5361 19.8448 4.0106 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.04 0.16 0.02 2 6 0.01 -0.01 -0.02 0.00 0.00 0.00 -0.03 0.06 -0.01 3 6 -0.02 0.00 0.04 0.00 0.00 -0.01 -0.01 -0.04 -0.01 4 6 0.00 0.00 0.00 -0.01 0.00 0.04 -0.02 0.03 -0.01 5 6 -0.01 0.01 -0.01 -0.01 0.02 -0.01 -0.01 -0.06 0.00 6 6 0.00 -0.01 0.00 -0.01 0.00 0.00 0.10 -0.13 0.05 7 1 -0.31 -0.08 0.54 0.11 0.02 -0.13 -0.05 0.00 -0.05 8 1 -0.01 0.02 -0.03 0.00 -0.01 0.00 -0.07 0.29 -0.03 9 1 -0.07 -0.02 0.07 0.01 0.00 0.01 -0.53 -0.07 -0.28 10 6 0.08 0.01 -0.09 -0.02 -0.01 0.03 0.00 0.02 0.01 11 6 0.01 0.02 -0.01 0.08 -0.01 -0.09 0.01 -0.01 0.01 12 1 -0.04 0.01 0.01 -0.03 0.01 0.02 -0.49 -0.18 -0.27 13 1 -0.01 -0.02 0.00 -0.01 -0.04 -0.02 0.04 -0.34 0.02 14 1 -0.07 0.02 0.10 -0.43 0.16 0.56 0.02 0.05 0.01 15 8 0.03 -0.05 -0.01 0.02 -0.03 -0.02 0.00 0.00 0.00 16 8 -0.07 0.03 -0.02 -0.04 0.02 -0.01 -0.01 0.00 0.00 17 16 0.03 0.02 0.00 0.01 0.00 0.01 0.00 0.00 0.00 18 1 -0.06 0.04 0.11 -0.38 0.10 0.47 -0.05 -0.02 -0.02 19 1 -0.43 -0.20 0.55 0.11 0.06 -0.15 0.06 -0.02 -0.02 31 32 33 A A A Frequencies -- 1166.9200 1178.5536 1194.4466 Red. masses -- 1.3699 11.5591 1.0587 Frc consts -- 1.0991 9.4596 0.8900 IR Inten -- 11.9723 266.7376 1.8177 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 2 6 0.01 -0.07 0.00 0.00 -0.01 0.00 -0.02 0.00 -0.01 3 6 0.02 0.08 0.02 0.01 0.02 0.01 0.01 0.04 0.01 4 6 -0.05 0.06 -0.04 0.00 0.04 0.01 0.03 -0.03 0.01 5 6 0.01 -0.07 0.01 0.00 -0.04 0.00 -0.01 -0.01 -0.01 6 6 0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 7 1 0.18 0.01 0.07 0.03 0.01 0.25 0.02 0.01 0.00 8 1 -0.34 0.45 -0.17 -0.13 0.19 -0.07 -0.36 0.48 -0.18 9 1 0.29 0.02 0.15 0.11 0.02 0.06 0.24 0.08 0.12 10 6 0.01 -0.05 0.00 0.01 0.00 -0.04 0.00 -0.01 0.00 11 6 0.00 -0.05 0.01 0.04 -0.05 -0.06 -0.01 0.00 0.00 12 1 -0.28 -0.13 -0.15 -0.18 -0.07 -0.10 0.27 0.05 0.14 13 1 0.13 0.53 0.07 0.05 0.21 0.02 -0.14 -0.63 -0.08 14 1 0.02 0.05 -0.01 -0.19 0.09 0.24 0.00 -0.04 -0.01 15 8 0.00 0.01 0.00 0.11 -0.30 -0.01 0.00 0.00 0.00 16 8 -0.02 0.01 -0.01 0.47 -0.18 0.16 0.00 0.00 0.00 17 16 0.01 -0.01 0.00 -0.29 0.24 -0.07 0.00 0.00 0.00 18 1 -0.16 -0.07 -0.08 -0.18 -0.02 0.14 0.03 0.00 0.01 19 1 -0.04 0.05 -0.01 -0.11 -0.12 0.20 -0.03 0.03 -0.01 34 35 36 A A A Frequencies -- 1271.4434 1301.9261 1322.5870 Red. masses -- 1.3234 1.1477 1.2029 Frc consts -- 1.2605 1.1461 1.2398 IR Inten -- 1.0052 27.1048 23.0314 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.00 0.00 0.04 0.00 0.02 0.02 0.01 2 6 -0.01 0.03 -0.01 -0.03 -0.02 -0.01 0.02 0.04 0.01 3 6 -0.04 -0.10 -0.03 -0.05 0.03 -0.02 -0.03 -0.06 -0.02 4 6 0.06 -0.07 0.04 -0.03 0.04 -0.02 -0.04 -0.03 -0.02 5 6 0.00 0.03 0.00 0.03 -0.03 0.02 -0.04 0.00 -0.02 6 6 -0.01 0.02 0.00 0.01 0.00 0.01 0.01 -0.06 0.01 7 1 -0.05 0.01 0.00 0.57 0.16 0.36 0.10 0.04 0.07 8 1 0.05 -0.05 0.03 0.13 -0.15 0.06 -0.08 0.14 -0.04 9 1 0.60 0.19 0.30 0.06 0.01 0.03 0.07 0.05 0.04 10 6 -0.01 0.03 0.00 -0.03 0.00 -0.01 -0.02 0.02 0.00 11 6 -0.01 0.03 -0.01 0.00 -0.01 0.01 -0.01 -0.01 -0.01 12 1 -0.57 -0.11 -0.29 0.12 0.00 0.06 0.21 0.05 0.11 13 1 -0.03 -0.08 -0.02 -0.02 -0.16 -0.01 0.08 0.23 0.04 14 1 -0.01 -0.08 -0.01 -0.01 -0.09 -0.01 0.12 0.61 -0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.10 0.04 0.03 -0.15 -0.04 -0.09 0.52 0.14 0.33 19 1 0.11 -0.13 0.01 0.33 -0.51 0.10 0.11 -0.16 0.02 37 38 39 A A A Frequencies -- 1359.6743 1382.1758 1448.0921 Red. masses -- 1.9048 1.9546 6.5212 Frc consts -- 2.0748 2.2001 8.0570 IR Inten -- 7.2017 14.5263 16.7548 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.07 -0.02 -0.01 0.14 -0.01 0.00 0.19 0.00 2 6 -0.08 -0.09 -0.04 -0.06 -0.01 -0.03 -0.18 -0.15 -0.09 3 6 0.04 0.09 0.03 -0.04 -0.09 -0.02 0.11 0.35 0.06 4 6 -0.08 0.06 -0.05 -0.07 0.07 -0.03 0.25 -0.28 0.12 5 6 0.10 -0.06 0.05 -0.05 -0.02 -0.03 -0.22 0.06 -0.12 6 6 0.03 0.07 0.01 0.04 -0.14 0.02 0.07 -0.18 0.03 7 1 -0.11 -0.07 -0.09 -0.24 -0.10 -0.15 0.22 0.09 0.10 8 1 0.28 -0.36 0.14 0.14 -0.09 0.07 0.29 -0.25 0.14 9 1 0.21 0.01 0.11 0.45 0.13 0.22 0.07 -0.02 0.04 10 6 0.06 -0.04 0.02 0.08 -0.02 0.04 -0.05 -0.02 -0.03 11 6 -0.04 -0.07 -0.01 0.06 0.05 0.03 -0.05 0.01 -0.02 12 1 -0.13 -0.09 -0.06 0.48 0.10 0.25 0.02 0.05 0.02 13 1 -0.08 -0.42 -0.04 0.09 0.15 0.05 0.15 0.39 0.08 14 1 0.06 0.45 -0.02 0.01 -0.20 0.02 -0.02 -0.12 -0.02 15 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 1 0.27 0.03 0.20 -0.29 -0.03 -0.17 0.22 0.02 0.09 19 1 -0.13 0.23 -0.02 -0.04 0.17 -0.03 -0.06 0.04 0.00 40 41 42 A A A Frequencies -- 1572.7360 1651.0936 1658.8165 Red. masses -- 8.3363 9.6260 9.8552 Frc consts -- 12.1489 15.4610 15.9777 IR Inten -- 140.3303 98.4441 18.0535 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.04 0.05 -0.05 0.00 -0.02 0.35 -0.24 0.17 2 6 -0.17 0.03 -0.08 -0.03 -0.02 -0.01 -0.32 0.13 -0.16 3 6 0.31 -0.25 0.13 0.44 -0.10 0.19 -0.21 0.05 -0.09 4 6 0.24 0.39 0.09 -0.37 -0.26 -0.15 -0.06 -0.09 -0.02 5 6 -0.15 -0.09 -0.07 -0.04 -0.08 -0.02 -0.25 -0.26 -0.13 6 6 0.07 0.07 0.03 0.10 0.12 0.05 0.20 0.37 0.10 7 1 -0.14 0.10 0.06 0.00 0.18 0.04 0.00 -0.09 -0.03 8 1 0.09 -0.02 0.04 0.05 -0.10 0.02 0.19 0.03 0.10 9 1 0.21 0.11 0.09 0.11 0.02 0.05 -0.09 0.16 -0.03 10 6 -0.20 0.14 -0.14 -0.32 0.12 -0.15 0.18 -0.06 0.08 11 6 -0.15 -0.25 -0.11 0.25 0.26 0.11 0.08 0.08 0.03 12 1 0.22 0.01 0.10 -0.07 -0.08 -0.02 -0.01 -0.18 0.00 13 1 0.07 0.08 0.03 0.06 -0.09 0.03 0.17 0.10 0.09 14 1 -0.22 0.06 0.05 0.19 -0.07 0.08 0.06 -0.02 0.03 15 8 -0.04 0.05 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 17 16 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 18 1 -0.07 -0.18 0.02 -0.08 0.16 -0.08 0.00 0.05 -0.02 19 1 -0.15 -0.18 0.13 -0.15 -0.14 -0.05 0.10 0.07 0.04 43 44 45 A A A Frequencies -- 1734.2751 2707.7563 2709.9304 Red. masses -- 9.6141 1.0962 1.0939 Frc consts -- 17.0371 4.7355 4.7332 IR Inten -- 48.6730 34.7967 63.6287 Atom AN X Y Z X Y Z X Y Z 1 6 0.36 -0.14 0.18 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.39 0.07 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.10 0.02 0.05 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.10 -0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 0.25 0.17 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.28 -0.28 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.02 0.00 0.02 -0.08 0.00 -0.16 0.52 -0.03 8 1 -0.02 0.27 -0.01 0.00 0.00 0.00 0.01 0.01 0.01 9 1 0.04 0.18 0.02 0.00 0.01 0.00 0.01 -0.05 0.01 10 6 -0.02 0.01 -0.01 0.00 0.01 0.01 -0.03 -0.07 -0.04 11 6 0.01 0.02 0.01 -0.05 0.05 -0.05 -0.01 0.01 -0.01 12 1 -0.11 0.14 -0.05 -0.01 0.05 0.00 0.00 0.00 0.00 13 1 -0.09 0.25 -0.04 0.01 0.00 0.01 0.00 0.00 0.00 14 1 0.01 0.01 -0.01 0.59 -0.08 0.49 0.08 -0.01 0.07 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.02 0.00 0.03 -0.59 0.14 0.00 -0.09 0.02 19 1 -0.02 0.01 0.01 -0.07 -0.06 -0.07 0.49 0.40 0.53 46 47 48 A A A Frequencies -- 2743.8972 2746.8366 2756.4939 Red. masses -- 1.0704 1.0698 1.0720 Frc consts -- 4.7482 4.7557 4.7993 IR Inten -- 62.5794 50.1978 71.8378 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.01 -0.04 -0.03 -0.02 -0.02 -0.02 -0.01 2 6 0.01 -0.02 0.00 -0.01 0.02 0.00 0.01 -0.06 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.05 0.00 0.01 -0.05 0.00 0.00 -0.01 0.00 6 6 -0.02 0.01 -0.01 -0.01 -0.01 0.00 0.03 -0.01 0.02 7 1 -0.01 0.02 0.00 0.00 0.00 0.00 0.02 -0.10 0.00 8 1 -0.35 -0.33 -0.17 0.45 0.43 0.23 0.25 0.23 0.12 9 1 -0.08 0.34 -0.04 0.08 -0.35 0.04 -0.17 0.75 -0.08 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 1 -0.12 0.67 -0.06 -0.11 0.62 -0.06 -0.02 0.11 -0.01 13 1 0.32 -0.09 0.16 0.06 -0.02 0.03 -0.40 0.12 -0.20 14 1 -0.04 0.01 -0.03 -0.04 0.01 -0.04 -0.05 0.01 -0.04 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.00 0.00 -0.03 0.01 0.01 -0.08 0.02 19 1 0.02 0.01 0.02 -0.02 -0.01 -0.02 0.06 0.06 0.07 49 50 51 A A A Frequencies -- 2761.2245 2765.5642 2776.0033 Red. masses -- 1.0566 1.0746 1.0549 Frc consts -- 4.7463 4.8425 4.7895 IR Inten -- 225.1567 209.4898 111.9501 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 -0.02 -0.01 -0.01 -0.01 -0.01 0.00 2 6 0.00 0.01 0.00 0.01 -0.02 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.01 0.00 6 6 0.01 0.00 0.01 -0.05 0.01 -0.03 -0.01 0.00 0.00 7 1 0.03 -0.11 0.00 0.06 -0.23 0.00 -0.19 0.76 -0.01 8 1 -0.13 -0.13 -0.07 0.22 0.21 0.11 0.08 0.08 0.04 9 1 0.04 -0.19 0.02 -0.05 0.25 -0.03 -0.04 0.17 -0.02 10 6 0.00 0.01 0.00 -0.01 0.01 -0.01 0.04 -0.04 0.03 11 6 0.03 0.05 0.01 0.01 0.01 0.00 0.01 0.01 0.00 12 1 -0.01 0.04 0.00 0.05 -0.30 0.03 0.01 -0.08 0.01 13 1 -0.18 0.05 -0.09 0.65 -0.19 0.33 0.11 -0.03 0.05 14 1 -0.44 0.10 -0.37 -0.13 0.03 -0.11 -0.10 0.02 -0.09 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.07 -0.69 0.19 0.02 -0.21 0.06 0.02 -0.17 0.05 19 1 0.03 0.03 0.04 0.09 0.09 0.10 -0.29 -0.28 -0.33 ------------------- - 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 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.335502612.275433048.78519 X 0.99981 0.00228 0.01922 Y -0.00237 0.99999 0.00493 Z -0.01921 -0.00498 0.99980 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09652 0.03316 0.02841 Rotational constants (GHZ): 2.01122 0.69087 0.59195 1 imaginary frequencies ignored. Zero-point vibrational energy 346300.4 (Joules/Mol) 82.76779 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.11 138.12 155.05 227.80 314.05 (Kelvin) 344.27 419.83 437.36 500.76 603.78 628.10 644.94 704.12 803.14 1017.97 1025.38 1075.45 1170.86 1183.21 1230.81 1285.37 1291.80 1360.33 1374.95 1384.94 1418.19 1497.11 1522.25 1591.82 1678.94 1695.67 1718.54 1829.32 1873.18 1902.91 1956.27 1988.64 2083.48 2262.81 2375.55 2386.66 2495.23 3895.85 3898.98 3947.85 3952.08 3965.97 3972.78 3979.03 3994.04 Zero-point correction= 0.131899 (Hartree/Particle) Thermal correction to Energy= 0.142126 Thermal correction to Enthalpy= 0.143070 Thermal correction to Gibbs Free Energy= 0.095804 Sum of electronic and zero-point Energies= 0.128171 Sum of electronic and thermal Energies= 0.138398 Sum of electronic and thermal Enthalpies= 0.139343 Sum of electronic and thermal Free Energies= 0.092077 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.186 38.224 99.480 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.348 Vibrational 87.408 32.262 27.867 Vibration 1 0.598 1.970 4.266 Vibration 2 0.603 1.952 3.534 Vibration 3 0.606 1.943 3.309 Vibration 4 0.621 1.893 2.570 Vibration 5 0.646 1.813 1.973 Vibration 6 0.657 1.780 1.808 Vibration 7 0.687 1.689 1.464 Vibration 8 0.695 1.666 1.395 Vibration 9 0.726 1.579 1.175 Vibration 10 0.782 1.428 0.893 Vibration 11 0.797 1.391 0.838 Vibration 12 0.807 1.365 0.801 Vibration 13 0.845 1.274 0.685 Vibration 14 0.914 1.122 0.527 Q Log10(Q) Ln(Q) Total Bot 0.857248D-44 -44.066893 -101.467772 Total V=0 0.400173D+17 16.602248 38.228089 Vib (Bot) 0.104640D-57 -57.980304 -133.504584 Vib (Bot) 1 0.312163D+01 0.494381 1.138354 Vib (Bot) 2 0.213952D+01 0.330316 0.760580 Vib (Bot) 3 0.190148D+01 0.279091 0.642631 Vib (Bot) 4 0.127750D+01 0.106360 0.244903 Vib (Bot) 5 0.906872D+00 -0.042454 -0.097754 Vib (Bot) 6 0.819739D+00 -0.086324 -0.198770 Vib (Bot) 7 0.654729D+00 -0.183938 -0.423533 Vib (Bot) 8 0.624216D+00 -0.204665 -0.471258 Vib (Bot) 9 0.530775D+00 -0.275090 -0.633418 Vib (Bot) 10 0.418536D+00 -0.378267 -0.870992 Vib (Bot) 11 0.397076D+00 -0.401126 -0.923626 Vib (Bot) 12 0.383105D+00 -0.416682 -0.959446 Vib (Bot) 13 0.338982D+00 -0.469823 -1.081809 Vib (Bot) 14 0.278913D+00 -0.554531 -1.276856 Vib (V=0) 0.488469D+03 2.688837 6.191277 Vib (V=0) 1 0.366142D+01 0.563649 1.297850 Vib (V=0) 2 0.269716D+01 0.430907 0.992201 Vib (V=0) 3 0.246612D+01 0.392014 0.902645 Vib (V=0) 4 0.187186D+01 0.272273 0.626933 Vib (V=0) 5 0.153558D+01 0.186271 0.428905 Vib (V=0) 6 0.146019D+01 0.164410 0.378569 Vib (V=0) 7 0.132381D+01 0.121827 0.280517 Vib (V=0) 8 0.129978D+01 0.113869 0.262194 Vib (V=0) 9 0.122919D+01 0.089620 0.206357 Vib (V=0) 10 0.115205D+01 0.061472 0.141545 Vib (V=0) 11 0.113849D+01 0.056329 0.129703 Vib (V=0) 12 0.112990D+01 0.053039 0.122126 Vib (V=0) 13 0.110408D+01 0.042999 0.099009 Vib (V=0) 14 0.107253D+01 0.030410 0.070022 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.956966D+06 5.980897 13.771524 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000464 -0.000000469 0.000000452 2 6 -0.000000933 -0.000000143 -0.000000424 3 6 0.000002543 -0.000002068 0.000003212 4 6 0.000001553 0.000000083 -0.000000593 5 6 -0.000000631 -0.000000193 0.000000158 6 6 0.000000108 0.000000464 0.000000256 7 1 0.000000979 0.000001118 -0.000000538 8 1 0.000000115 -0.000000012 -0.000000183 9 1 0.000000141 0.000000005 -0.000000259 10 6 -0.000007467 0.000003473 -0.000001784 11 6 -0.000000006 0.000000013 0.000000964 12 1 0.000000184 -0.000000020 -0.000000332 13 1 -0.000000106 0.000000004 0.000000250 14 1 0.000000015 0.000000456 0.000000497 15 8 0.000000396 -0.000002295 0.000001102 16 8 0.000002132 0.000000810 -0.000000328 17 16 0.000000883 -0.000000359 -0.000001311 18 1 -0.000000550 -0.000000278 -0.000000587 19 1 0.000000178 -0.000000589 -0.000000553 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007467 RMS 0.000001436 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011648 RMS 0.000002066 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04911 0.00557 0.00717 0.00865 0.01095 Eigenvalues --- 0.01712 0.01973 0.02251 0.02277 0.02339 Eigenvalues --- 0.02621 0.02789 0.03048 0.03308 0.04258 Eigenvalues --- 0.04717 0.06361 0.07157 0.08028 0.08477 Eigenvalues --- 0.10303 0.10760 0.10943 0.11130 0.11242 Eigenvalues --- 0.11379 0.14279 0.14804 0.14990 0.16466 Eigenvalues --- 0.20323 0.24757 0.26095 0.26240 0.26410 Eigenvalues --- 0.26900 0.27406 0.27553 0.27990 0.28044 Eigenvalues --- 0.31126 0.40350 0.41657 0.43522 0.45662 Eigenvalues --- 0.49731 0.64045 0.64522 0.67273 0.71105 Eigenvalues --- 0.96921 Eigenvectors required to have negative eigenvalues: R16 D20 D18 D25 R18 1 -0.74605 0.32288 0.27504 -0.21030 0.16775 D28 A29 R7 R6 R9 1 -0.16638 -0.15391 0.12885 -0.11363 0.11280 Angle between quadratic step and forces= 68.55 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003898 RMS(Int)= 0.00000000 Iteration 2 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 2.55917 0.00000 0.00000 0.00000 0.00000 2.55917 R2 2.73633 0.00000 0.00000 0.00000 0.00000 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76110 0.00000 0.00000 0.00000 0.00000 2.76110 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75785 0.00000 0.00000 0.00000 0.00000 2.75785 R7 2.59241 -0.00001 0.00000 -0.00001 -0.00001 2.59240 R8 2.75657 0.00000 0.00000 0.00000 0.00000 2.75657 R9 2.58993 0.00000 0.00000 0.00000 0.00000 2.58993 R10 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.04581 0.00000 0.00000 0.00000 0.00000 2.04580 R14 2.05049 0.00000 0.00000 0.00000 0.00000 2.05049 R15 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R16 3.92605 0.00000 0.00000 -0.00003 -0.00003 3.92602 R17 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R18 2.74753 0.00000 0.00000 0.00000 0.00000 2.74753 R19 2.69827 0.00000 0.00000 0.00000 0.00000 2.69828 A1 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A4 2.12249 0.00000 0.00000 0.00000 0.00000 2.12249 A5 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A6 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 A7 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 A8 2.10302 0.00000 0.00000 0.00000 0.00000 2.10303 A9 2.12253 0.00000 0.00000 -0.00001 -0.00001 2.12252 A10 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 A11 2.11015 0.00000 0.00000 0.00000 0.00000 2.11016 A12 2.10299 0.00000 0.00000 0.00000 0.00000 2.10299 A13 2.12387 0.00000 0.00000 0.00000 0.00000 2.12387 A14 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A15 2.11725 0.00000 0.00000 0.00000 0.00000 2.11725 A16 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A17 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A18 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A19 2.12638 0.00000 0.00000 0.00001 0.00001 2.12638 A20 2.14664 0.00000 0.00000 0.00000 0.00000 2.14664 A21 1.94798 0.00000 0.00000 -0.00001 -0.00001 1.94797 A22 2.16437 0.00000 0.00000 0.00001 0.00001 2.16438 A23 1.67304 0.00001 0.00000 0.00001 0.00001 1.67305 A24 2.13123 0.00000 0.00000 -0.00001 -0.00001 2.13122 A25 1.43288 0.00000 0.00000 0.00001 0.00001 1.43289 A26 1.97822 0.00000 0.00000 0.00000 0.00000 1.97823 A27 1.72903 0.00000 0.00000 0.00000 0.00000 1.72903 A28 2.12819 0.00001 0.00000 0.00004 0.00004 2.12823 A29 2.24699 0.00000 0.00000 -0.00002 -0.00002 2.24697 D1 0.02012 0.00000 0.00000 0.00001 0.00001 0.02013 D2 3.14132 0.00000 0.00000 0.00001 0.00001 3.14134 D3 -3.12234 0.00000 0.00000 0.00000 0.00000 -3.12234 D4 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D5 -0.00486 0.00000 0.00000 0.00001 0.00001 -0.00484 D6 3.13480 0.00000 0.00000 0.00001 0.00001 3.13481 D7 3.13757 0.00000 0.00000 0.00002 0.00002 3.13759 D8 -0.00596 0.00000 0.00000 0.00002 0.00002 -0.00595 D9 -0.01002 0.00000 0.00000 -0.00002 -0.00002 -0.01004 D10 -3.02982 0.00000 0.00000 -0.00001 -0.00001 -3.02983 D11 -3.13208 0.00000 0.00000 -0.00003 -0.00003 -3.13211 D12 0.13131 0.00000 0.00000 -0.00001 -0.00001 0.13130 D13 -0.01408 0.00000 0.00000 0.00001 0.00001 -0.01407 D14 -3.02249 0.00000 0.00000 0.00000 0.00000 -3.02249 D15 3.00426 0.00000 0.00000 0.00000 0.00000 3.00427 D16 -0.00414 0.00000 0.00000 -0.00001 -0.00001 -0.00415 D17 -0.03360 0.00000 0.00000 0.00002 0.00002 -0.03359 D18 -2.77227 0.00000 0.00000 0.00002 0.00002 -2.77225 D19 -3.04832 0.00000 0.00000 0.00003 0.00003 -3.04830 D20 0.49619 0.00000 0.00000 0.00003 0.00003 0.49622 D21 0.02952 0.00000 0.00000 0.00001 0.00001 0.02953 D22 -3.12323 0.00000 0.00000 0.00001 0.00001 -3.12322 D23 3.03849 0.00000 0.00000 0.00003 0.00003 3.03852 D24 -0.11426 0.00000 0.00000 0.00002 0.00002 -0.11423 D25 -0.39425 0.00000 0.00000 -0.00003 -0.00003 -0.39428 D26 1.07891 0.00000 0.00000 -0.00002 -0.00002 1.07889 D27 2.90382 0.00000 0.00000 -0.00002 -0.00002 2.90380 D28 2.88363 0.00000 0.00000 -0.00005 -0.00005 2.88359 D29 -1.92639 0.00000 0.00000 -0.00003 -0.00003 -1.92643 D30 -0.10148 0.00000 0.00000 -0.00004 -0.00004 -0.10151 D31 -0.02040 0.00000 0.00000 -0.00002 -0.00002 -0.02043 D32 3.12321 0.00000 0.00000 -0.00002 -0.00002 3.12319 D33 3.13282 0.00000 0.00000 -0.00002 -0.00002 3.13280 D34 -0.00675 0.00000 0.00000 -0.00002 -0.00002 -0.00677 D35 -0.98843 0.00000 0.00000 -0.00002 -0.00002 -0.98845 D36 1.16882 0.00000 0.00000 -0.00001 -0.00001 1.16881 D37 3.13261 0.00000 0.00000 -0.00001 -0.00001 3.13261 D38 -1.82042 0.00000 0.00000 0.00000 0.00000 -1.82042 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000174 0.001800 YES RMS Displacement 0.000039 0.001200 YES Predicted change in Energy=-4.864381D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4611 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3718 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3705 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0877 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0826 -DE/DX = 0.0 ! ! R14 R(10,19) 1.0851 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0839 -DE/DX = 0.0 ! ! R16 R(11,15) 2.0776 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0838 -DE/DX = 0.0 ! ! R18 R(15,17) 1.4539 -DE/DX = 0.0 ! ! R19 R(16,17) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8244 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5297 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6459 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6095 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3786 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0022 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.512 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4943 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.612 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.1582 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.9029 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4924 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6886 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.999 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3093 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1831 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.9391 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8777 -DE/DX = 0.0 ! ! A19 A(3,10,7) 121.8323 -DE/DX = 0.0 ! ! A20 A(3,10,19) 122.9935 -DE/DX = 0.0 ! ! A21 A(7,10,19) 111.6112 -DE/DX = 0.0 ! ! A22 A(4,11,14) 124.0094 -DE/DX = 0.0 ! ! A23 A(4,11,15) 95.8582 -DE/DX = 0.0 ! ! A24 A(4,11,18) 122.1104 -DE/DX = 0.0 ! ! A25 A(14,11,15) 82.0981 -DE/DX = 0.0 ! ! A26 A(14,11,18) 113.3437 -DE/DX = 0.0 ! ! A27 A(15,11,18) 99.066 -DE/DX = 0.0 ! ! A28 A(11,15,17) 121.9365 -DE/DX = 0.0 ! ! A29 A(15,17,16) 128.743 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.1526 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.9846 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -178.8969 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0649 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.2783 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.6107 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7693 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.3417 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.5742 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -173.5957 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.455 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 7.5235 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8069 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -173.1758 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 172.1317 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -0.2371 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -1.9253 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) -158.8394 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -174.656 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 28.4298 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.6914 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -178.9478 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 174.0928 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) -6.5464 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -22.5888 -DE/DX = 0.0 ! ! D26 D(3,4,11,15) 61.8168 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) 166.3769 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 165.2201 -DE/DX = 0.0 ! ! D29 D(5,4,11,15) -110.3743 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -5.8142 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.169 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 178.9465 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.4976 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.3868 -DE/DX = 0.0 ! ! D35 D(4,11,15,17) -56.6331 -DE/DX = 0.0 ! ! D36 D(14,11,15,17) 66.9685 -DE/DX = 0.0 ! ! D37 D(18,11,15,17) 179.4856 -DE/DX = 0.0 ! ! D38 D(11,15,17,16) -104.3023 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-292|Freq|RPM6|ZDO|C8H8O2S1|ST3515|22-Jan-20 18|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-2.749147116,-1.0558316604,-0.5176672057|C,- 1.620482204,-1.5290622832,0.0621396652|C,-0.6175787143,-0.6316309643,0 .631034002|C,-0.8686205107,0.803218912,0.5415436148|C,-2.0888749263,1. 2484771407,-0.1222102766|C,-2.9914694855,0.3683192186,-0.616605652|H,0 .7979570383,-2.1847647734,1.0834087639|H,-3.5049183813,-1.7271018242,- 0.9259056531|H,-1.4291486133,-2.5984326263,0.1416068574|C,0.5753799538 ,-1.1253594313,1.0947576959|C,0.084812271,1.7098885121,0.925299418|H,- 2.2489075336,2.3249183746,-0.1940245064|H,-3.91032563,0.6967380008,-1. 097095071|H,0.8912664834,1.4866642866,1.6142670984|O,1.5050660369,1.12 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Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 22 15:44:01 2018.