Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9500. 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 06-Dec-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\hjt14\Desktop\Year 3\Year 3 lab\Computational Lab - Tr ansition State\TS Tutorial\method3\42cycloaddition_TS_opt_fre_sem.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; --------------------------------------------- optimisation of 42 cycloaddition TS using sem --------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.55375 -1.11078 0.26385 C 1.48914 -1.39124 -0.52538 C 0.5159 -0.36494 -0.88977 C 0.73062 0.98024 -0.37313 C 1.87531 1.20992 0.49778 C 2.75431 0.22174 0.79189 H -0.82999 -1.7209 -1.8688 H 3.28421 -1.87555 0.52776 H 1.32324 -2.39327 -0.91899 C -0.62866 -0.70162 -1.57063 C -0.20536 1.96782 -0.57124 H 2.00253 2.21738 0.89476 H 3.61953 0.39336 1.42794 H -0.91077 1.96801 -1.39628 O -1.76048 1.13264 0.38961 S -2.06589 -0.28796 0.3064 O -1.80739 -1.35372 1.21427 H -0.17575 2.90365 -0.02475 H -1.22589 0.0166 -2.11539 Add virtual bond connecting atoms O15 and C11 Dist= 3.80D+00. Add virtual bond connecting atoms O15 and H14 Dist= 4.06D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3546 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4473 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.09 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4606 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0893 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4569 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3737 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4566 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.375 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3549 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0903 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0875 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0809 calculate D2E/DX2 analytically ! ! R14 R(10,19) 1.0813 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0855 calculate D2E/DX2 analytically ! ! R16 R(11,15) 2.0098 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0841 calculate D2E/DX2 analytically ! ! R18 R(14,15) 2.1469 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4554 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4237 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.804 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.4991 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6963 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.5721 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3789 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0487 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5236 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.441 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.6591 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.2584 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.781 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.521 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6452 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.0718 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.2788 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1598 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.9657 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8733 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 121.5361 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 123.1692 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 112.6115 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 123.5037 calculate D2E/DX2 analytically ! ! A23 A(4,11,15) 99.17 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 121.9234 calculate D2E/DX2 analytically ! ! A25 A(14,11,18) 113.6243 calculate D2E/DX2 analytically ! ! A26 A(15,11,18) 97.9819 calculate D2E/DX2 analytically ! ! A27 A(11,15,16) 122.7285 calculate D2E/DX2 analytically ! ! A28 A(14,15,16) 114.5374 calculate D2E/DX2 analytically ! ! A29 A(15,16,17) 131.0042 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.8627 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.3288 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.4444 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.3641 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.1611 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.4531 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.8654 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.2512 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0459 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -173.0291 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.7705 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 7.1545 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -1.5749 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -174.0064 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 171.4105 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -1.021 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -1.1601 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) -161.2147 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -173.9437 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) 26.0017 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 2.326 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) -178.4107 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) 174.7779 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) -5.9587 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -25.3074 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,15) 61.1107 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) 166.5545 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 162.4324 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,15) -111.1495 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -5.7057 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.4644 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 178.9368 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.303 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.2957 calculate D2E/DX2 analytically ! ! D35 D(4,11,15,16) -40.0064 calculate D2E/DX2 analytically ! ! D36 D(18,11,15,16) -164.305 calculate D2E/DX2 analytically ! ! D37 D(11,15,16,17) 100.9625 calculate D2E/DX2 analytically ! ! D38 D(14,15,16,17) 134.0587 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 97 maximum allowed number of steps= 114. 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 2.553750 -1.110783 0.263850 2 6 0 1.489140 -1.391242 -0.525375 3 6 0 0.515902 -0.364944 -0.889772 4 6 0 0.730616 0.980242 -0.373133 5 6 0 1.875307 1.209916 0.497780 6 6 0 2.754309 0.221739 0.791891 7 1 0 -0.829988 -1.720897 -1.868797 8 1 0 3.284208 -1.875551 0.527756 9 1 0 1.323238 -2.393273 -0.918992 10 6 0 -0.628660 -0.701617 -1.570631 11 6 0 -0.205356 1.967822 -0.571236 12 1 0 2.002530 2.217383 0.894756 13 1 0 3.619525 0.393357 1.427938 14 1 0 -0.910768 1.968009 -1.396279 15 8 0 -1.760475 1.132636 0.389608 16 16 0 -2.065890 -0.287962 0.306404 17 8 0 -1.807390 -1.353721 1.214272 18 1 0 -0.175746 2.903647 -0.024751 19 1 0 -1.225894 0.016597 -2.115394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354595 0.000000 3 C 2.457630 1.460570 0.000000 4 C 2.846393 2.494488 1.456895 0.000000 5 C 2.429126 2.821701 2.500693 1.456557 0.000000 6 C 1.447296 2.436709 2.860534 2.455187 1.354858 7 H 4.045999 2.700335 2.146746 3.459573 4.637777 8 H 1.089993 2.136799 3.457577 3.935478 3.392051 9 H 2.134960 1.089277 2.183292 3.468395 3.910881 10 C 3.696007 2.460329 1.373659 2.471899 3.768572 11 C 4.217564 3.762543 2.462413 1.374992 2.458938 12 H 3.431993 3.911843 3.473185 2.180786 1.090305 13 H 2.180233 3.396876 3.947059 3.454575 2.138752 14 H 4.923197 4.219313 2.781116 2.171786 3.453169 15 O 4.864286 4.215110 3.010224 2.609700 3.638212 16 S 4.692539 3.814095 2.846474 3.144926 4.220580 17 O 4.470108 3.727585 3.286695 3.795881 4.543991 18 H 4.863033 4.633416 3.451134 2.154611 2.710827 19 H 4.606245 3.446967 2.163695 2.791418 4.227308 6 7 8 9 10 6 C 0.000000 7 H 4.868293 0.000000 8 H 2.179263 4.763821 0.000000 9 H 3.437059 2.447570 2.491289 0.000000 10 C 4.228306 1.080911 4.592590 2.663877 0.000000 11 C 3.696828 3.959858 5.306256 4.634294 2.881646 12 H 2.135029 5.583049 4.304590 5.000927 4.639165 13 H 1.087477 5.927622 2.463881 4.306544 5.313893 14 H 4.611977 3.719923 6.006054 4.923349 2.690146 15 O 4.623293 3.756175 5.875126 4.863513 2.913422 16 S 4.871325 2.883098 5.585068 4.173742 2.400000 17 O 4.844541 3.255065 5.164105 3.928399 3.093595 18 H 4.055214 5.021449 5.925983 5.577094 3.948773 19 H 4.933194 1.799010 5.559450 3.706336 1.081336 11 12 13 14 15 11 C 0.000000 12 H 2.661987 0.000000 13 H 4.594056 2.495201 0.000000 14 H 1.085496 3.714611 5.565904 0.000000 15 O 2.009764 3.948678 5.528930 2.146915 0.000000 16 S 3.052933 4.814037 5.834893 3.053333 1.455438 17 O 4.097219 5.231669 5.705203 4.318888 2.619970 18 H 1.084108 2.461978 4.776604 1.815700 2.412372 19 H 2.689461 4.932259 6.014585 2.103435 2.793985 16 17 18 19 16 S 0.000000 17 O 1.423688 0.000000 18 H 3.724067 4.724682 0.000000 19 H 2.581367 3.647271 3.716000 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 -2.553750 -1.110783 -0.263850 2 6 0 -1.489140 -1.391242 0.525375 3 6 0 -0.515902 -0.364944 0.889772 4 6 0 -0.730616 0.980242 0.373133 5 6 0 -1.875307 1.209916 -0.497780 6 6 0 -2.754309 0.221739 -0.791891 7 1 0 0.829988 -1.720897 1.868797 8 1 0 -3.284208 -1.875551 -0.527756 9 1 0 -1.323238 -2.393273 0.918992 10 6 0 0.628660 -0.701617 1.570631 11 6 0 0.205356 1.967822 0.571236 12 1 0 -2.002530 2.217383 -0.894756 13 1 0 -3.619525 0.393357 -1.427938 14 1 0 0.910768 1.968009 1.396279 15 8 0 1.760475 1.132636 -0.389608 16 16 0 2.065890 -0.287962 -0.306404 17 8 0 1.807390 -1.353721 -1.214272 18 1 0 0.175746 2.903647 0.024751 19 1 0 1.225894 0.016597 2.115394 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6526054 0.8072176 0.6938181 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 341.1466682562 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) = -0.503338577977E-02 A.U. after 22 cycles NFock= 21 Conv=0.83D-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=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.37D-03 Max=9.78D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.17D-04 Max=5.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.96D-05 Max=7.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.00D-05 Max=3.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.74D-06 Max=1.07D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.31D-06 Max=2.17D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.27D-07 Max=5.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.37D-07 Max=1.42D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=2.88D-08 Max=3.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.72D-09 Max=5.11D-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 -- -1.16916 -1.09745 -1.08432 -1.01350 -0.98696 Alpha occ. eigenvalues -- -0.90061 -0.84435 -0.77137 -0.74979 -0.71336 Alpha occ. eigenvalues -- -0.63119 -0.60894 -0.58901 -0.56781 -0.54561 Alpha occ. eigenvalues -- -0.53562 -0.52477 -0.51734 -0.50975 -0.49447 Alpha occ. eigenvalues -- -0.47802 -0.45341 -0.44394 -0.43188 -0.42716 Alpha occ. eigenvalues -- -0.39706 -0.37492 -0.34289 -0.30819 Alpha virt. eigenvalues -- -0.03052 -0.01363 0.01969 0.03316 0.04577 Alpha virt. eigenvalues -- 0.09471 0.10299 0.14404 0.14586 0.16252 Alpha virt. eigenvalues -- 0.17225 0.18426 0.18890 0.19556 0.20843 Alpha virt. eigenvalues -- 0.20988 0.21244 0.21596 0.21695 0.22544 Alpha virt. eigenvalues -- 0.22778 0.22924 0.23651 0.28014 0.28990 Alpha virt. eigenvalues -- 0.29541 0.30160 0.33163 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.057923 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.245473 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.803408 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.167984 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.071592 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.215722 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.828128 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858696 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839380 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.535409 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.075165 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858628 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 0.847001 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852907 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.631529 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.819381 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.607814 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854006 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 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.829856 Mulliken charges: 1 1 C -0.057923 2 C -0.245473 3 C 0.196592 4 C -0.167984 5 C -0.071592 6 C -0.215722 7 H 0.171872 8 H 0.141304 9 H 0.160620 10 C -0.535409 11 C -0.075165 12 H 0.141372 13 H 0.152999 14 H 0.147093 15 O -0.631529 16 S 1.180619 17 O -0.607814 18 H 0.145994 19 H 0.170144 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.083381 2 C -0.084852 3 C 0.196592 4 C -0.167984 5 C 0.069780 6 C -0.062723 10 C -0.193392 11 C 0.217922 15 O -0.631529 16 S 1.180619 17 O -0.607814 APT charges: 1 1 C -0.057923 2 C -0.245473 3 C 0.196592 4 C -0.167984 5 C -0.071592 6 C -0.215722 7 H 0.171872 8 H 0.141304 9 H 0.160620 10 C -0.535409 11 C -0.075165 12 H 0.141372 13 H 0.152999 14 H 0.147093 15 O -0.631529 16 S 1.180619 17 O -0.607814 18 H 0.145994 19 H 0.170144 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.083381 2 C -0.084852 3 C 0.196592 4 C -0.167984 5 C 0.069780 6 C -0.062723 10 C -0.193392 11 C 0.217922 15 O -0.631529 16 S 1.180619 17 O -0.607814 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0141 Y= 1.4930 Z= 2.2684 Tot= 2.7157 N-N= 3.411466682562D+02 E-N=-6.108787558548D+02 KE=-3.439894850127D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 99.968 4.576 122.657 18.435 2.122 53.956 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 0.000008623 0.000015599 0.000011776 2 6 -0.000031829 -0.000006654 -0.000010763 3 6 0.000002861 -0.000011045 -0.000013756 4 6 -0.000005410 -0.000000063 -0.000010666 5 6 -0.000016569 0.000033635 0.000003233 6 6 0.000002859 -0.000020801 -0.000008739 7 1 0.000000622 0.000007907 0.000004381 8 1 -0.000002469 -0.000006591 -0.000008084 9 1 0.000011474 -0.000000860 0.000004630 10 6 -0.003108696 0.000879388 0.004085730 11 6 -0.000022758 -0.000031239 0.000099787 12 1 0.000010353 -0.000006920 0.000006831 13 1 -0.000001074 0.000009573 0.000005813 14 1 -0.000020306 0.000016277 -0.000032343 15 8 0.000027683 0.000031962 -0.000026434 16 16 0.003170672 -0.000919662 -0.004046551 17 8 -0.000020091 0.000025359 -0.000030653 18 1 -0.000000126 -0.000027078 -0.000032789 19 1 -0.000005821 0.000011212 -0.000001403 ------------------------------------------------------------------- Cartesian Forces: Max 0.004085730 RMS 0.000977181 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 0.011631520 RMS 0.002571876 Search for a saddle point. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07192 0.00673 0.00823 0.00891 0.01106 Eigenvalues --- 0.01637 0.01665 0.01981 0.02263 0.02310 Eigenvalues --- 0.02487 0.02698 0.02898 0.03043 0.03305 Eigenvalues --- 0.03662 0.06372 0.07518 0.07899 0.08565 Eigenvalues --- 0.09453 0.10299 0.10800 0.10942 0.11157 Eigenvalues --- 0.11259 0.13758 0.14829 0.14980 0.16486 Eigenvalues --- 0.19147 0.21093 0.24449 0.26261 0.26360 Eigenvalues --- 0.26796 0.27174 0.27479 0.27953 0.28061 Eigenvalues --- 0.29598 0.40483 0.41363 0.43050 0.45992 Eigenvalues --- 0.48831 0.57204 0.63899 0.66734 0.70524 Eigenvalues --- 0.80782 Eigenvectors required to have negative eigenvalues: R16 D20 D25 D28 D18 1 -0.66050 0.29566 -0.28447 -0.24080 0.22690 R19 R18 R7 A29 R9 1 0.19718 -0.16593 0.15753 -0.13955 0.13176 RFO step: Lambda0=1.186991468D-03 Lambda=-2.00653383D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03810566 RMS(Int)= 0.00069495 Iteration 2 RMS(Cart)= 0.00106323 RMS(Int)= 0.00021961 Iteration 3 RMS(Cart)= 0.00000138 RMS(Int)= 0.00021961 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021961 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55981 0.00032 0.00000 -0.00121 -0.00121 2.55860 R2 2.73499 0.00055 0.00000 0.00270 0.00270 2.73769 R3 2.05979 0.00000 0.00000 0.00023 0.00023 2.06002 R4 2.76008 -0.00023 0.00000 0.00018 0.00018 2.76026 R5 2.05843 0.00000 0.00000 0.00065 0.00065 2.05909 R6 2.75313 -0.00235 0.00000 0.00673 0.00673 2.75987 R7 2.59584 0.00035 0.00000 0.00137 0.00137 2.59721 R8 2.75249 -0.00030 0.00000 0.00654 0.00654 2.75904 R9 2.59836 -0.00220 0.00000 -0.01359 -0.01359 2.58477 R10 2.56031 0.00026 0.00000 -0.00268 -0.00268 2.55763 R11 2.06038 0.00000 0.00000 0.00014 0.00014 2.06052 R12 2.05503 0.00000 0.00000 0.00070 0.00070 2.05574 R13 2.04262 -0.00001 0.00000 0.00328 0.00328 2.04591 R14 2.04343 0.00001 0.00000 0.00466 0.00466 2.04809 R15 2.05129 -0.00013 0.00000 -0.00245 -0.00227 2.04902 R16 3.79790 -0.00332 0.00000 0.17647 0.17645 3.97436 R17 2.04867 -0.00004 0.00000 -0.00206 -0.00206 2.04661 R18 4.05708 -0.00061 0.00000 0.02376 0.02368 4.08076 R19 2.75038 0.00044 0.00000 -0.00772 -0.00772 2.74266 R20 2.69038 -0.00004 0.00000 0.00442 0.00442 2.69481 A1 2.10843 0.00006 0.00000 0.00011 0.00010 2.10853 A2 2.12056 -0.00004 0.00000 0.00052 0.00052 2.12108 A3 2.05419 -0.00002 0.00000 -0.00063 -0.00063 2.05356 A4 2.12183 -0.00069 0.00000 0.00067 0.00067 2.12250 A5 2.11846 0.00034 0.00000 -0.00033 -0.00033 2.11813 A6 2.04289 0.00036 0.00000 -0.00034 -0.00034 2.04255 A7 2.05117 0.00049 0.00000 0.00091 0.00091 2.05208 A8 2.10209 0.00237 0.00000 -0.00037 -0.00038 2.10172 A9 2.12335 -0.00305 0.00000 -0.00096 -0.00097 2.12238 A10 2.06400 0.00097 0.00000 -0.00352 -0.00352 2.06048 A11 2.10803 -0.00584 0.00000 0.00519 0.00519 2.11321 A12 2.10349 0.00470 0.00000 -0.00100 -0.00101 2.10248 A13 2.12311 -0.00088 0.00000 0.00084 0.00084 2.12395 A14 2.04329 0.00045 0.00000 -0.00215 -0.00215 2.04114 A15 2.11671 0.00042 0.00000 0.00133 0.00133 2.11804 A16 2.09718 0.00001 0.00000 0.00112 0.00112 2.09830 A17 2.05889 0.00000 0.00000 -0.00143 -0.00143 2.05746 A18 2.12709 -0.00001 0.00000 0.00030 0.00030 2.12740 A19 2.12121 0.00000 0.00000 -0.00303 -0.00326 2.11795 A20 2.14971 -0.00001 0.00000 -0.00629 -0.00652 2.14319 A21 1.96544 0.00000 0.00000 -0.00180 -0.00204 1.96340 A22 2.15555 0.00131 0.00000 0.01120 0.01008 2.16562 A23 1.73084 -0.01163 0.00000 -0.03008 -0.02995 1.70089 A24 2.12796 0.00082 0.00000 0.00534 0.00488 2.13285 A25 1.98312 -0.00161 0.00000 -0.00411 -0.00491 1.97821 A26 1.71011 0.00871 0.00000 0.03431 0.03442 1.74452 A27 2.14202 -0.00856 0.00000 -0.02139 -0.02202 2.11999 A28 1.99906 -0.00617 0.00000 -0.00984 -0.00899 1.99006 A29 2.28645 0.00003 0.00000 -0.00932 -0.00932 2.27713 D1 0.01506 0.00056 0.00000 -0.00031 -0.00031 0.01475 D2 -3.12988 0.00110 0.00000 0.00143 0.00143 -3.12845 D3 -3.13190 -0.00011 0.00000 -0.00046 -0.00046 -3.13236 D4 0.00635 0.00042 0.00000 0.00127 0.00127 0.00762 D5 -0.00281 -0.00045 0.00000 0.00039 0.00039 -0.00242 D6 3.13205 -0.00054 0.00000 -0.00022 -0.00022 3.13183 D7 -3.13924 0.00021 0.00000 0.00053 0.00054 -3.13871 D8 -0.00438 0.00011 0.00000 -0.00007 -0.00007 -0.00445 D9 0.00080 0.00034 0.00000 -0.00186 -0.00186 -0.00106 D10 -3.01993 0.00229 0.00000 0.00216 0.00216 -3.01777 D11 -3.13759 -0.00018 0.00000 -0.00352 -0.00352 -3.14111 D12 0.12487 0.00177 0.00000 0.00050 0.00050 0.12537 D13 -0.02749 -0.00134 0.00000 0.00394 0.00394 -0.02355 D14 -3.03698 -0.00027 0.00000 -0.00170 -0.00171 -3.03869 D15 2.99168 -0.00291 0.00000 -0.00008 -0.00009 2.99159 D16 -0.01782 -0.00184 0.00000 -0.00573 -0.00573 -0.02355 D17 -0.02025 -0.00088 0.00000 -0.02457 -0.02453 -0.04478 D18 -2.81373 -0.00088 0.00000 0.01588 0.01584 -2.79789 D19 -3.03589 0.00088 0.00000 -0.02051 -0.02048 -3.05637 D20 0.45381 0.00088 0.00000 0.01993 0.01989 0.47371 D21 0.04060 0.00148 0.00000 -0.00404 -0.00403 0.03657 D22 -3.11385 0.00096 0.00000 -0.00242 -0.00241 -3.11627 D23 3.05045 -0.00041 0.00000 0.00208 0.00207 3.05252 D24 -0.10400 -0.00093 0.00000 0.00370 0.00369 -0.10031 D25 -0.44170 -0.00132 0.00000 0.06465 0.06468 -0.37702 D26 1.06658 -0.00730 0.00000 -0.03483 -0.03480 1.03178 D27 2.90692 -0.00437 0.00000 -0.01173 -0.01177 2.89516 D28 2.83498 0.00007 0.00000 0.05906 0.05907 2.89405 D29 -1.93992 -0.00590 0.00000 -0.04043 -0.04041 -1.98034 D30 -0.09958 -0.00297 0.00000 -0.01733 -0.01738 -0.11696 D31 -0.02556 -0.00058 0.00000 0.00179 0.00179 -0.02377 D32 3.12304 -0.00048 0.00000 0.00242 0.00243 3.12546 D33 3.12943 -0.00004 0.00000 0.00013 0.00013 3.12955 D34 -0.00516 0.00006 0.00000 0.00076 0.00076 -0.00440 D35 -0.69824 0.00012 0.00000 0.00288 0.00224 -0.69600 D36 -2.86766 -0.00003 0.00000 -0.00431 -0.00399 -2.87165 D37 1.76213 0.00075 0.00000 0.01898 0.01933 1.78146 D38 2.33977 -0.00073 0.00000 0.00604 0.00569 2.34546 Item Value Threshold Converged? Maximum Force 0.011632 0.000450 NO RMS Force 0.002572 0.000300 NO Maximum Displacement 0.130957 0.001800 NO RMS Displacement 0.038797 0.001200 NO Predicted change in Energy=-4.322905D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.541792 -1.109687 0.276815 2 6 0 1.470021 -1.386763 -0.502756 3 6 0 0.507497 -0.353558 -0.876367 4 6 0 0.739505 0.999027 -0.376741 5 6 0 1.896649 1.223802 0.484741 6 6 0 2.762721 0.228400 0.786235 7 1 0 -0.849073 -1.706653 -1.844960 8 1 0 3.263945 -1.880010 0.547841 9 1 0 1.288601 -2.392494 -0.880740 10 6 0 -0.646266 -0.686364 -1.544948 11 6 0 -0.176295 1.994140 -0.581533 12 1 0 2.038988 2.234934 0.867211 13 1 0 3.634014 0.395722 1.415733 14 1 0 -0.925334 1.978651 -1.365367 15 8 0 -1.799313 1.075595 0.390724 16 16 0 -2.055281 -0.346865 0.258382 17 8 0 -1.786215 -1.423021 1.154515 18 1 0 -0.140409 2.931786 -0.040735 19 1 0 -1.227188 0.034717 -2.108153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353955 0.000000 3 C 2.457624 1.460668 0.000000 4 C 2.849921 2.498305 1.460459 0.000000 5 C 2.429941 2.823511 2.504081 1.460020 0.000000 6 C 1.448722 2.437483 2.861635 2.457597 1.353442 7 H 4.044288 2.698526 2.146933 3.464094 4.642635 8 H 1.090117 2.136634 3.457806 3.939099 3.392215 9 H 2.134482 1.089623 2.183437 3.472453 3.913036 10 C 3.696179 2.460772 1.374383 2.474997 3.772902 11 C 4.214084 3.761260 2.462963 1.367801 2.455088 12 H 3.433347 3.913722 3.476466 2.182553 1.090381 13 H 2.180904 3.397163 3.948449 3.457618 2.137966 14 H 4.924994 4.219934 2.780527 2.169962 3.457786 15 O 4.861443 4.189280 2.994891 2.653386 3.700126 16 S 4.659970 3.753462 2.802772 3.166328 4.258636 17 O 4.427209 3.653893 3.244896 3.819727 4.584512 18 H 4.860920 4.632150 3.451311 2.150048 2.709785 19 H 4.604666 3.445700 2.162681 2.792053 4.230293 6 7 8 9 10 6 C 0.000000 7 H 4.869566 0.000000 8 H 2.180240 4.761561 0.000000 9 H 3.438157 2.443307 2.491078 0.000000 10 C 4.229941 1.082649 4.592854 2.663787 0.000000 11 C 3.691401 3.967966 5.302808 4.634437 2.886892 12 H 2.134601 5.588638 4.305261 5.003149 4.643606 13 H 1.087849 5.928758 2.463563 4.306843 5.315763 14 H 4.614599 3.717162 6.008302 4.923746 2.685597 15 O 4.656857 3.693527 5.864884 4.814506 2.860217 16 S 4.880850 2.779929 5.543327 4.082124 2.313565 17 O 4.853414 3.155238 5.106956 3.812693 3.021464 18 H 4.052201 5.027181 5.923632 5.576345 3.950893 19 H 4.932988 1.801281 5.557946 3.705009 1.083803 11 12 13 14 15 11 C 0.000000 12 H 2.657879 0.000000 13 H 4.589386 2.495533 0.000000 14 H 1.084295 3.719851 5.570264 0.000000 15 O 2.103139 4.037778 5.570809 2.159445 0.000000 16 S 3.117107 4.878462 5.853116 3.053091 1.451354 17 O 4.157246 5.300504 5.723193 4.319987 2.612782 18 H 1.083019 2.461653 4.774849 1.810863 2.526571 19 H 2.697088 4.935752 6.014930 2.102790 2.766792 16 17 18 19 16 S 0.000000 17 O 1.426029 0.000000 18 H 3.808643 4.806416 0.000000 19 H 2.536106 3.616975 3.721333 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 -2.511424 -1.174268 -0.226568 2 6 0 -1.421908 -1.401864 0.544372 3 6 0 -0.485007 -0.332847 0.880483 4 6 0 -0.762781 1.000292 0.352732 5 6 0 -1.937182 1.171229 -0.497692 6 6 0 -2.777832 0.144471 -0.763925 7 1 0 0.922930 -1.623048 1.861510 8 1 0 -3.214372 -1.971242 -0.469575 9 1 0 -1.206376 -2.392726 0.943143 10 6 0 0.686624 -0.616406 1.540639 11 6 0 0.126310 2.025902 0.521618 12 1 0 -2.113868 2.168506 -0.901612 13 1 0 -3.661812 0.271710 -1.385057 14 1 0 0.885711 2.050530 1.295182 15 8 0 1.762441 1.131637 -0.451296 16 16 0 2.061373 -0.279340 -0.289397 17 8 0 1.811965 -1.383713 -1.156414 18 1 0 0.056081 2.949054 -0.040331 19 1 0 1.253681 0.134221 2.078816 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6586835 0.8132513 0.6900547 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 341.2179786269 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: "\\icnas2.cc.ic.ac.uk\hjt14\Desktop\Year 3\Year 3 lab\Computational Lab - Transition State\TS Tutorial\method3\42cycloaddition_TS_opt_fre_sem.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999815 0.015975 -0.003665 -0.010076 Ang= 2.20 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) = -0.539427783593E-02 A.U. after 16 cycles NFock= 15 Conv=0.45D-08 -V/T= 0.9998 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 0.000129698 0.000181187 0.000140651 2 6 -0.000213451 0.000116091 -0.000179547 3 6 0.000983646 0.000294621 0.000252946 4 6 0.000860247 -0.000970671 0.000194972 5 6 -0.000229197 0.000093882 -0.000260172 6 6 0.000094483 -0.000262768 -0.000009126 7 1 0.000184936 -0.000133599 -0.000318708 8 1 -0.000003222 -0.000002921 -0.000001231 9 1 -0.000002407 -0.000004658 0.000012094 10 6 -0.000682192 -0.000102842 -0.000003211 11 6 -0.001232135 0.000129106 0.000434036 12 1 0.000002653 -0.000004166 0.000001017 13 1 -0.000011451 -0.000000594 0.000003066 14 1 0.000052986 0.000001447 -0.000239076 15 8 0.000187418 0.001062139 0.000104642 16 16 -0.000552249 -0.000646573 0.000195205 17 8 0.000042714 -0.000136410 0.000171373 18 1 0.000210219 0.000314515 -0.000133565 19 1 0.000177304 0.000072217 -0.000365366 ------------------------------------------------------------------- Cartesian Forces: Max 0.001232135 RMS 0.000373127 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 0.001778737 RMS 0.000405949 Search for a saddle point. Step number 2 out of a maximum of 97 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 --- -0.07556 0.00672 0.00823 0.00890 0.01106 Eigenvalues --- 0.01631 0.01684 0.01969 0.02274 0.02309 Eigenvalues --- 0.02633 0.02696 0.02875 0.03045 0.03274 Eigenvalues --- 0.03659 0.06364 0.07569 0.07906 0.08549 Eigenvalues --- 0.09456 0.10298 0.10800 0.10942 0.11157 Eigenvalues --- 0.11259 0.13757 0.14829 0.14984 0.16486 Eigenvalues --- 0.19164 0.21344 0.24475 0.26261 0.26359 Eigenvalues --- 0.26797 0.27168 0.27481 0.27958 0.28062 Eigenvalues --- 0.29596 0.40488 0.41394 0.43074 0.45990 Eigenvalues --- 0.48930 0.57403 0.63898 0.66734 0.70534 Eigenvalues --- 0.81158 Eigenvectors required to have negative eigenvalues: R16 D25 D20 D28 D18 1 -0.67052 -0.28807 0.28408 -0.24086 0.21496 R19 R18 R7 A29 R9 1 0.19397 -0.16611 0.15558 -0.13464 0.12866 RFO step: Lambda0=1.417262534D-06 Lambda=-3.77322446D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00532816 RMS(Int)= 0.00001304 Iteration 2 RMS(Cart)= 0.00001694 RMS(Int)= 0.00000367 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000367 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55860 0.00009 0.00000 0.00025 0.00025 2.55885 R2 2.73769 -0.00024 0.00000 -0.00031 -0.00031 2.73738 R3 2.06002 0.00000 0.00000 -0.00001 -0.00001 2.06001 R4 2.76026 -0.00016 0.00000 -0.00033 -0.00033 2.75994 R5 2.05909 0.00000 0.00000 -0.00007 -0.00007 2.05902 R6 2.75987 -0.00008 0.00000 -0.00066 -0.00066 2.75921 R7 2.59721 0.00064 0.00000 0.00011 0.00011 2.59731 R8 2.75904 -0.00018 0.00000 -0.00098 -0.00098 2.75806 R9 2.58477 0.00131 0.00000 0.00176 0.00176 2.58653 R10 2.55763 0.00012 0.00000 0.00040 0.00040 2.55804 R11 2.06052 0.00000 0.00000 -0.00003 -0.00003 2.06049 R12 2.05574 -0.00001 0.00000 -0.00008 -0.00008 2.05566 R13 2.04591 0.00018 0.00000 0.00014 0.00014 2.04605 R14 2.04809 0.00014 0.00000 -0.00015 -0.00015 2.04794 R15 2.04902 0.00015 0.00000 0.00065 0.00065 2.04967 R16 3.97436 0.00027 0.00000 -0.00710 -0.00710 3.96726 R17 2.04661 0.00021 0.00000 0.00050 0.00050 2.04711 R18 4.08076 0.00007 0.00000 0.00055 0.00055 4.08131 R19 2.74266 0.00082 0.00000 0.00152 0.00152 2.74418 R20 2.69481 0.00022 0.00000 -0.00025 -0.00025 2.69455 A1 2.10853 -0.00005 0.00000 0.00011 0.00011 2.10864 A2 2.12108 0.00002 0.00000 -0.00017 -0.00017 2.12091 A3 2.05356 0.00003 0.00000 0.00007 0.00007 2.05363 A4 2.12250 0.00006 0.00000 -0.00026 -0.00027 2.12224 A5 2.11813 -0.00003 0.00000 0.00001 0.00001 2.11814 A6 2.04255 -0.00002 0.00000 0.00026 0.00026 2.04280 A7 2.05208 0.00001 0.00000 -0.00001 -0.00001 2.05207 A8 2.10172 -0.00020 0.00000 0.00075 0.00075 2.10246 A9 2.12238 0.00022 0.00000 -0.00058 -0.00058 2.12180 A10 2.06048 -0.00006 0.00000 0.00060 0.00060 2.06107 A11 2.11321 0.00060 0.00000 -0.00109 -0.00109 2.11212 A12 2.10248 -0.00052 0.00000 0.00083 0.00083 2.10331 A13 2.12395 0.00010 0.00000 -0.00031 -0.00031 2.12364 A14 2.04114 -0.00004 0.00000 0.00039 0.00039 2.04153 A15 2.11804 -0.00005 0.00000 -0.00008 -0.00008 2.11796 A16 2.09830 -0.00005 0.00000 -0.00007 -0.00007 2.09823 A17 2.05746 0.00003 0.00000 0.00017 0.00017 2.05764 A18 2.12740 0.00002 0.00000 -0.00010 -0.00010 2.12729 A19 2.11795 -0.00011 0.00000 -0.00036 -0.00036 2.11759 A20 2.14319 -0.00013 0.00000 -0.00023 -0.00023 2.14296 A21 1.96340 0.00004 0.00000 -0.00048 -0.00048 1.96292 A22 2.16562 -0.00026 0.00000 -0.00196 -0.00198 2.16364 A23 1.70089 0.00178 0.00000 0.00441 0.00441 1.70531 A24 2.13285 -0.00008 0.00000 0.00046 0.00044 2.13329 A25 1.97821 0.00025 0.00000 0.00033 0.00031 1.97852 A26 1.74452 -0.00114 0.00000 0.00125 0.00125 1.74577 A27 2.11999 0.00101 0.00000 -0.00187 -0.00188 2.11812 A28 1.99006 0.00065 0.00000 -0.00386 -0.00386 1.98620 A29 2.27713 -0.00011 0.00000 -0.00041 -0.00041 2.27672 D1 0.01475 -0.00009 0.00000 -0.00001 -0.00001 0.01474 D2 -3.12845 -0.00017 0.00000 0.00014 0.00014 -3.12831 D3 -3.13236 0.00001 0.00000 0.00008 0.00008 -3.13227 D4 0.00762 -0.00006 0.00000 0.00024 0.00024 0.00786 D5 -0.00242 0.00007 0.00000 0.00065 0.00065 -0.00177 D6 3.13183 0.00008 0.00000 0.00059 0.00059 3.13242 D7 -3.13871 -0.00003 0.00000 0.00056 0.00056 -3.13815 D8 -0.00445 -0.00002 0.00000 0.00050 0.00050 -0.00396 D9 -0.00106 -0.00006 0.00000 -0.00152 -0.00152 -0.00258 D10 -3.01777 -0.00034 0.00000 -0.00284 -0.00284 -3.02061 D11 -3.14111 0.00001 0.00000 -0.00166 -0.00166 3.14041 D12 0.12537 -0.00027 0.00000 -0.00299 -0.00299 0.12238 D13 -0.02355 0.00022 0.00000 0.00237 0.00237 -0.02118 D14 -3.03869 0.00000 0.00000 -0.00075 -0.00075 -3.03944 D15 2.99159 0.00048 0.00000 0.00381 0.00381 2.99540 D16 -0.02355 0.00026 0.00000 0.00069 0.00070 -0.02286 D17 -0.04478 -0.00016 0.00000 -0.00311 -0.00311 -0.04789 D18 -2.79789 0.00047 0.00000 0.00040 0.00040 -2.79749 D19 -3.05637 -0.00044 0.00000 -0.00453 -0.00453 -3.06091 D20 0.47371 0.00019 0.00000 -0.00103 -0.00103 0.47268 D21 0.03657 -0.00024 0.00000 -0.00184 -0.00184 0.03472 D22 -3.11627 -0.00015 0.00000 -0.00138 -0.00139 -3.11765 D23 3.05252 0.00006 0.00000 0.00111 0.00111 3.05363 D24 -0.10031 0.00015 0.00000 0.00156 0.00157 -0.09875 D25 -0.37702 0.00003 0.00000 -0.00064 -0.00064 -0.37766 D26 1.03178 0.00108 0.00000 0.00628 0.00627 1.03805 D27 2.89516 0.00090 0.00000 0.01104 0.01104 2.90619 D28 2.89405 -0.00023 0.00000 -0.00381 -0.00381 2.89025 D29 -1.98034 0.00082 0.00000 0.00311 0.00311 -1.97723 D30 -0.11696 0.00064 0.00000 0.00787 0.00787 -0.10909 D31 -0.02377 0.00010 0.00000 0.00033 0.00033 -0.02344 D32 3.12546 0.00009 0.00000 0.00039 0.00039 3.12585 D33 3.12955 0.00000 0.00000 -0.00016 -0.00015 3.12940 D34 -0.00440 -0.00001 0.00000 -0.00009 -0.00009 -0.00449 D35 -0.69600 0.00012 0.00000 -0.00192 -0.00192 -0.69792 D36 -2.87165 -0.00001 0.00000 -0.00409 -0.00409 -2.87574 D37 1.78146 -0.00007 0.00000 -0.00006 -0.00006 1.78140 D38 2.34546 0.00010 0.00000 -0.00092 -0.00092 2.34454 Item Value Threshold Converged? Maximum Force 0.001779 0.000450 NO RMS Force 0.000406 0.000300 NO Maximum Displacement 0.018339 0.001800 NO RMS Displacement 0.005322 0.001200 NO Predicted change in Energy=-1.816439D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.543765 -1.109960 0.275523 2 6 0 1.472219 -1.387698 -0.504347 3 6 0 0.508730 -0.355213 -0.876785 4 6 0 0.738298 0.996352 -0.374302 5 6 0 1.895351 1.222372 0.486099 6 6 0 2.763165 0.227753 0.786119 7 1 0 -0.842971 -1.706337 -1.854665 8 1 0 3.266813 -1.879736 0.545694 9 1 0 1.291954 -2.393311 -0.883090 10 6 0 -0.643483 -0.687113 -1.548597 11 6 0 -0.179788 1.990530 -0.579609 12 1 0 2.036479 2.233254 0.869631 13 1 0 3.634519 0.395784 1.415271 14 1 0 -0.926396 1.972956 -1.366190 15 8 0 -1.801643 1.081831 0.395713 16 16 0 -2.060843 -0.341076 0.265644 17 8 0 -1.792641 -1.416032 1.163259 18 1 0 -0.141412 2.931787 -0.044754 19 1 0 -1.223758 0.035214 -2.110721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354085 0.000000 3 C 2.457402 1.460495 0.000000 4 C 2.849305 2.497849 1.460109 0.000000 5 C 2.429930 2.823560 2.503786 1.459502 0.000000 6 C 1.448558 2.437525 2.861395 2.457114 1.353655 7 H 4.045164 2.699073 2.146830 3.463583 4.642727 8 H 1.090112 2.136645 3.457548 3.938485 3.392276 9 H 2.134574 1.089587 2.183420 3.472062 3.913047 10 C 3.696588 2.461194 1.374439 2.474336 3.772505 11 C 4.214503 3.761279 2.462699 1.368730 2.456013 12 H 3.433276 3.913758 3.476226 2.182332 1.090365 13 H 2.180833 3.397246 3.948173 3.457072 2.138063 14 H 4.923578 4.217835 2.778395 2.169978 3.457832 15 O 4.868364 4.198436 3.003693 2.655472 3.700768 16 S 4.668372 3.764417 2.812125 3.167559 4.259628 17 O 4.436911 3.666201 3.253218 3.819600 4.584867 18 H 4.862969 4.633895 3.452438 2.151371 2.711513 19 H 4.604326 3.445781 2.162532 2.790806 4.228670 6 7 8 9 10 6 C 0.000000 7 H 4.870181 0.000000 8 H 2.180132 4.762574 0.000000 9 H 3.438125 2.444135 2.491035 0.000000 10 C 4.230027 1.082723 4.593345 2.664569 0.000000 11 C 3.692366 3.966410 5.303237 4.634241 2.885087 12 H 2.134732 5.588684 4.305269 5.003145 4.643120 13 H 1.087807 5.929528 2.463607 4.306870 5.315870 14 H 4.614220 3.712515 6.006791 4.921255 2.681283 15 O 4.660402 3.709061 5.872191 4.825173 2.872428 16 S 4.885234 2.800510 5.552460 4.095425 2.328116 17 O 4.857946 3.177108 5.118055 3.828491 3.034148 18 H 4.054468 5.027937 5.925822 5.577994 3.950956 19 H 4.931968 1.800989 5.557769 3.705889 1.083724 11 12 13 14 15 11 C 0.000000 12 H 2.659144 0.000000 13 H 4.590391 2.495547 0.000000 14 H 1.084640 3.720924 5.570093 0.000000 15 O 2.099382 4.035041 5.573331 2.159737 0.000000 16 S 3.112749 4.876476 5.856769 3.050344 1.452159 17 O 4.152536 5.297704 5.727150 4.316681 2.613145 18 H 1.083285 2.463179 4.777094 1.811560 2.524424 19 H 2.693964 4.933864 6.013774 2.097044 2.776972 16 17 18 19 16 S 0.000000 17 O 1.425895 0.000000 18 H 3.806861 4.805141 0.000000 19 H 2.547433 3.626112 3.718847 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 -2.517833 -1.167554 -0.232402 2 6 0 -1.431212 -1.401158 0.541052 3 6 0 -0.490911 -0.336630 0.881142 4 6 0 -0.760779 0.997695 0.353254 5 6 0 -1.932388 1.175716 -0.498676 6 6 0 -2.777263 0.153018 -0.768226 7 1 0 0.905693 -1.631652 1.871744 8 1 0 -3.223511 -1.961182 -0.478406 9 1 0 -1.220914 -2.393599 0.938590 10 6 0 0.676600 -0.624571 1.546793 11 6 0 0.133351 2.019248 0.527564 12 1 0 -2.103752 2.174327 -0.901550 13 1 0 -3.659323 0.285298 -1.390959 14 1 0 0.888488 2.037454 1.305947 15 8 0 1.767759 1.132174 -0.446713 16 16 0 2.065135 -0.280543 -0.289981 17 8 0 1.815365 -1.380721 -1.161991 18 1 0 0.064896 2.947723 -0.026290 19 1 0 1.243896 0.124120 2.087250 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6573220 0.8106717 0.6892141 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 341.0687827903 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: "\\icnas2.cc.ic.ac.uk\hjt14\Desktop\Year 3\Year 3 lab\Computational Lab - Transition State\TS Tutorial\method3\42cycloaddition_TS_opt_fre_sem.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001663 0.000823 0.001086 Ang= -0.25 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) = -0.540748304553E-02 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9998 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 -0.000007165 -0.000006262 -0.000008153 2 6 0.000011221 -0.000014366 0.000016671 3 6 -0.000136050 -0.000023545 0.000011605 4 6 0.000013456 0.000083471 -0.000028195 5 6 0.000003601 -0.000009818 0.000003865 6 6 -0.000004502 0.000008942 0.000000585 7 1 -0.000056831 0.000039176 0.000084736 8 1 -0.000000178 0.000000003 -0.000000056 9 1 0.000000716 0.000001533 -0.000002029 10 6 0.000033694 0.000054968 0.000072657 11 6 -0.000090057 -0.000029613 0.000033629 12 1 0.000000775 -0.000000350 0.000000287 13 1 0.000000314 0.000000710 -0.000000728 14 1 0.000022483 0.000007548 0.000005186 15 8 0.000059286 -0.000073861 -0.000086111 16 16 0.000152473 -0.000011440 -0.000151390 17 8 -0.000002099 0.000023861 -0.000039831 18 1 0.000033947 -0.000017018 0.000016916 19 1 -0.000035084 -0.000033938 0.000070356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000152473 RMS 0.000048510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000665932 RMS 0.000146910 Search for a saddle point. Step number 3 out of a maximum of 97 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 --- -0.08348 0.00437 0.00810 0.00861 0.01107 Eigenvalues --- 0.01425 0.01685 0.01893 0.02216 0.02281 Eigenvalues --- 0.02431 0.02711 0.02861 0.03038 0.03217 Eigenvalues --- 0.03595 0.06299 0.07769 0.07953 0.08550 Eigenvalues --- 0.09538 0.10298 0.10801 0.10942 0.11157 Eigenvalues --- 0.11259 0.13757 0.14830 0.15005 0.16488 Eigenvalues --- 0.19226 0.22650 0.24852 0.26261 0.26360 Eigenvalues --- 0.26807 0.27168 0.27487 0.28014 0.28065 Eigenvalues --- 0.29637 0.40520 0.41520 0.43230 0.45988 Eigenvalues --- 0.49292 0.58394 0.63899 0.66736 0.70584 Eigenvalues --- 0.83080 Eigenvectors required to have negative eigenvalues: R16 D25 D28 D20 R19 1 -0.68367 -0.26651 -0.25200 0.24790 0.19508 D18 A28 R18 R7 A26 1 0.18939 -0.15580 -0.15065 0.15005 0.13732 RFO step: Lambda0=2.548801778D-06 Lambda=-4.09490565D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00162458 RMS(Int)= 0.00000125 Iteration 2 RMS(Cart)= 0.00000213 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55885 0.00001 0.00000 -0.00010 -0.00010 2.55875 R2 2.73738 0.00003 0.00000 0.00013 0.00013 2.73751 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.75994 0.00000 0.00000 0.00015 0.00015 2.76008 R5 2.05902 0.00000 0.00000 0.00002 0.00002 2.05904 R6 2.75921 -0.00010 0.00000 0.00036 0.00036 2.75957 R7 2.59731 -0.00008 0.00000 -0.00023 -0.00023 2.59708 R8 2.75806 -0.00001 0.00000 0.00027 0.00027 2.75833 R9 2.58653 -0.00016 0.00000 -0.00049 -0.00049 2.58604 R10 2.55804 0.00001 0.00000 -0.00013 -0.00013 2.55791 R11 2.06049 0.00000 0.00000 0.00001 0.00001 2.06050 R12 2.05566 0.00000 0.00000 0.00002 0.00002 2.05568 R13 2.04605 -0.00005 0.00000 -0.00003 -0.00003 2.04602 R14 2.04794 -0.00004 0.00000 0.00001 0.00001 2.04796 R15 2.04967 -0.00002 0.00000 -0.00018 -0.00018 2.04949 R16 3.96726 -0.00021 0.00000 0.00563 0.00563 3.97289 R17 2.04711 -0.00001 0.00000 -0.00002 -0.00002 2.04709 R18 4.08131 -0.00005 0.00000 0.00029 0.00029 4.08160 R19 2.74418 -0.00002 0.00000 -0.00057 -0.00057 2.74361 R20 2.69455 -0.00004 0.00000 -0.00002 -0.00002 2.69453 A1 2.10864 0.00000 0.00000 -0.00002 -0.00002 2.10862 A2 2.12091 0.00000 0.00000 0.00005 0.00005 2.12096 A3 2.05363 0.00000 0.00000 -0.00003 -0.00003 2.05360 A4 2.12224 -0.00004 0.00000 0.00009 0.00009 2.12233 A5 2.11814 0.00002 0.00000 0.00000 0.00000 2.11814 A6 2.04280 0.00002 0.00000 -0.00008 -0.00008 2.04272 A7 2.05207 0.00002 0.00000 -0.00002 -0.00002 2.05205 A8 2.10246 0.00011 0.00000 -0.00022 -0.00022 2.10224 A9 2.12180 -0.00015 0.00000 0.00026 0.00026 2.12207 A10 2.06107 0.00004 0.00000 -0.00019 -0.00019 2.06088 A11 2.11212 -0.00031 0.00000 0.00031 0.00031 2.11243 A12 2.10331 0.00025 0.00000 -0.00016 -0.00016 2.10315 A13 2.12364 -0.00004 0.00000 0.00012 0.00012 2.12376 A14 2.04153 0.00002 0.00000 -0.00012 -0.00012 2.04142 A15 2.11796 0.00002 0.00000 0.00000 0.00000 2.11796 A16 2.09823 0.00000 0.00000 0.00003 0.00003 2.09826 A17 2.05764 0.00000 0.00000 -0.00006 -0.00006 2.05758 A18 2.12729 0.00000 0.00000 0.00003 0.00003 2.12732 A19 2.11759 0.00003 0.00000 0.00023 0.00023 2.11782 A20 2.14296 0.00004 0.00000 0.00018 0.00018 2.14314 A21 1.96292 -0.00002 0.00000 0.00006 0.00006 1.96298 A22 2.16364 0.00008 0.00000 0.00050 0.00050 2.16415 A23 1.70531 -0.00067 0.00000 -0.00100 -0.00100 1.70431 A24 2.13329 0.00000 0.00000 -0.00030 -0.00030 2.13299 A25 1.97852 -0.00006 0.00000 0.00004 0.00004 1.97856 A26 1.74577 0.00053 0.00000 0.00164 0.00164 1.74741 A27 2.11812 -0.00041 0.00000 0.00023 0.00023 2.11835 A28 1.98620 -0.00029 0.00000 0.00094 0.00094 1.98714 A29 2.27672 0.00003 0.00000 0.00035 0.00035 2.27707 D1 0.01474 0.00004 0.00000 -0.00005 -0.00005 0.01469 D2 -3.12831 0.00007 0.00000 -0.00013 -0.00013 -3.12844 D3 -3.13227 -0.00001 0.00000 -0.00001 -0.00001 -3.13229 D4 0.00786 0.00002 0.00000 -0.00009 -0.00009 0.00777 D5 -0.00177 -0.00003 0.00000 0.00008 0.00008 -0.00169 D6 3.13242 -0.00003 0.00000 0.00011 0.00011 3.13253 D7 -3.13815 0.00001 0.00000 0.00005 0.00005 -3.13810 D8 -0.00396 0.00001 0.00000 0.00008 0.00008 -0.00388 D9 -0.00258 0.00002 0.00000 -0.00014 -0.00014 -0.00272 D10 -3.02061 0.00014 0.00000 -0.00033 -0.00033 -3.02094 D11 3.14041 -0.00001 0.00000 -0.00007 -0.00007 3.14035 D12 0.12238 0.00011 0.00000 -0.00026 -0.00026 0.12212 D13 -0.02118 -0.00008 0.00000 0.00030 0.00030 -0.02088 D14 -3.03944 0.00000 0.00000 0.00064 0.00064 -3.03880 D15 2.99540 -0.00018 0.00000 0.00045 0.00045 2.99585 D16 -0.02286 -0.00010 0.00000 0.00079 0.00079 -0.02207 D17 -0.04789 0.00003 0.00000 0.00075 0.00075 -0.04714 D18 -2.79749 -0.00012 0.00000 -0.00077 -0.00077 -2.79826 D19 -3.06091 0.00014 0.00000 0.00058 0.00058 -3.06033 D20 0.47268 -0.00001 0.00000 -0.00094 -0.00094 0.47174 D21 0.03472 0.00009 0.00000 -0.00027 -0.00027 0.03445 D22 -3.11765 0.00006 0.00000 -0.00025 -0.00025 -3.11790 D23 3.05363 -0.00003 0.00000 -0.00058 -0.00058 3.05305 D24 -0.09875 -0.00006 0.00000 -0.00055 -0.00055 -0.09930 D25 -0.37766 -0.00010 0.00000 0.00134 0.00134 -0.37631 D26 1.03805 -0.00045 0.00000 -0.00212 -0.00212 1.03593 D27 2.90619 -0.00027 0.00000 -0.00091 -0.00091 2.90529 D28 2.89025 -0.00001 0.00000 0.00169 0.00169 2.89194 D29 -1.97723 -0.00036 0.00000 -0.00177 -0.00177 -1.97900 D30 -0.10909 -0.00017 0.00000 -0.00056 -0.00056 -0.10965 D31 -0.02344 -0.00004 0.00000 0.00008 0.00008 -0.02336 D32 3.12585 -0.00003 0.00000 0.00005 0.00005 3.12590 D33 3.12940 0.00000 0.00000 0.00005 0.00005 3.12945 D34 -0.00449 0.00000 0.00000 0.00003 0.00003 -0.00447 D35 -0.69792 -0.00005 0.00000 0.00072 0.00072 -0.69720 D36 -2.87574 0.00000 0.00000 0.00087 0.00087 -2.87487 D37 1.78140 0.00002 0.00000 -0.00003 -0.00003 1.78137 D38 2.34454 -0.00004 0.00000 -0.00007 -0.00007 2.34446 Item Value Threshold Converged? Maximum Force 0.000666 0.000450 NO RMS Force 0.000147 0.000300 YES Maximum Displacement 0.005719 0.001800 NO RMS Displacement 0.001626 0.001200 NO Predicted change in Energy=-7.730143D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.543254 -1.109878 0.276138 2 6 0 1.471484 -1.387474 -0.503384 3 6 0 0.508438 -0.354691 -0.876448 4 6 0 0.738718 0.997230 -0.374694 5 6 0 1.896290 1.223007 0.485312 6 6 0 2.763527 0.228119 0.785805 7 1 0 -0.843873 -1.706062 -1.853180 8 1 0 3.265903 -1.879874 0.546750 9 1 0 1.290616 -2.393222 -0.881516 10 6 0 -0.643652 -0.686676 -1.548181 11 6 0 -0.178790 1.991652 -0.579681 12 1 0 2.038130 2.234075 0.868110 13 1 0 3.635135 0.396027 1.414655 14 1 0 -0.926834 1.974145 -1.364767 15 8 0 -1.802799 1.079326 0.395093 16 16 0 -2.060748 -0.343397 0.263925 17 8 0 -1.792512 -1.419058 1.160671 18 1 0 -0.139749 2.932639 -0.044424 19 1 0 -1.224180 0.035471 -2.110289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354032 0.000000 3 C 2.457486 1.460574 0.000000 4 C 2.849533 2.498063 1.460301 0.000000 5 C 2.429952 2.823578 2.503929 1.459644 0.000000 6 C 1.448626 2.437524 2.861500 2.457263 1.353587 7 H 4.045004 2.698950 2.146847 3.463857 4.642897 8 H 1.090113 2.136627 3.457642 3.938712 3.392268 9 H 2.134534 1.089599 2.183445 3.472265 3.913077 10 C 3.696432 2.461000 1.374318 2.474583 3.772704 11 C 4.214432 3.761346 2.462860 1.368472 2.455806 12 H 3.433308 3.913783 3.476370 2.182388 1.090372 13 H 2.180865 3.397224 3.948286 3.457231 2.138026 14 H 4.923949 4.218340 2.778838 2.169947 3.457894 15 O 4.867744 4.196819 3.002505 2.656806 3.702978 16 S 4.667385 3.762383 2.810925 3.168932 4.261548 17 O 4.435861 3.663844 3.252246 3.821378 4.587362 18 H 4.862429 4.633583 3.452384 2.150951 2.710889 19 H 4.604391 3.445798 2.162535 2.791101 4.229034 6 7 8 9 10 6 C 0.000000 7 H 4.870178 0.000000 8 H 2.180175 4.762366 0.000000 9 H 3.438147 2.443842 2.491029 0.000000 10 C 4.230037 1.082710 4.593155 2.664232 0.000000 11 C 3.692131 3.967017 5.303157 4.634369 2.885747 12 H 2.134674 5.588921 4.305261 5.003183 4.643404 13 H 1.087817 5.929505 2.463598 4.306864 5.315887 14 H 4.614361 3.713402 6.007196 4.921840 2.682126 15 O 4.661388 3.705759 5.871252 4.822606 2.870313 16 S 4.885962 2.796386 5.551033 4.092122 2.325884 17 O 4.859137 3.172631 5.116328 3.824291 3.032185 18 H 4.053730 5.028413 5.925220 5.577765 3.951537 19 H 4.932168 1.801020 5.557810 3.705756 1.083732 11 12 13 14 15 11 C 0.000000 12 H 2.658872 0.000000 13 H 4.590144 2.495507 0.000000 14 H 1.084544 3.720795 5.570207 0.000000 15 O 2.102363 4.038555 5.574722 2.159889 0.000000 16 S 3.115429 4.879468 5.857816 3.051131 1.451855 17 O 4.155223 5.301395 5.728734 4.317530 2.613071 18 H 1.083273 2.462492 4.776303 1.811496 2.528573 19 H 2.694856 4.934308 6.013998 2.098256 2.775134 16 17 18 19 16 S 0.000000 17 O 1.425886 0.000000 18 H 3.810214 4.808446 0.000000 19 H 2.545640 3.624615 3.719862 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 -2.515954 -1.170378 -0.231213 2 6 0 -1.428430 -1.401715 0.541561 3 6 0 -0.489792 -0.335351 0.880827 4 6 0 -0.762371 0.998487 0.352572 5 6 0 -1.935142 1.173948 -0.498533 6 6 0 -2.778239 0.149640 -0.767193 7 1 0 0.909592 -1.627897 1.870780 8 1 0 -3.220320 -1.965370 -0.476574 9 1 0 -1.216045 -2.393645 0.939296 10 6 0 0.678302 -0.621249 1.546087 11 6 0 0.129928 2.021584 0.525178 12 1 0 -2.108712 2.172146 -0.901504 13 1 0 -3.661026 0.280075 -1.389302 14 1 0 0.886843 2.041562 1.301655 15 8 0 1.767262 1.132182 -0.448491 16 16 0 2.065312 -0.279827 -0.289497 17 8 0 1.816536 -1.381819 -1.159482 18 1 0 0.059328 2.949161 -0.029887 19 1 0 1.245150 0.128504 2.085557 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6574844 0.8108075 0.6889803 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 341.0680307207 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: "\\icnas2.cc.ic.ac.uk\hjt14\Desktop\Year 3\Year 3 lab\Computational Lab - Transition State\TS Tutorial\method3\42cycloaddition_TS_opt_fre_sem.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000626 -0.000103 -0.000477 Ang= 0.09 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) = -0.540824840618E-02 A.U. after 13 cycles NFock= 12 Conv=0.67D-08 -V/T= 0.9998 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 0.000003827 0.000005820 0.000002654 2 6 -0.000005423 0.000000340 -0.000002428 3 6 0.000005709 0.000004785 0.000011025 4 6 0.000032186 -0.000021858 -0.000000227 5 6 -0.000008031 0.000003123 -0.000010096 6 6 0.000002556 -0.000008784 0.000000012 7 1 -0.000001412 0.000004488 0.000004677 8 1 -0.000000245 -0.000000019 0.000000129 9 1 -0.000000786 -0.000000078 0.000001285 10 6 -0.000015591 0.000011590 0.000009702 11 6 -0.000072002 -0.000008236 0.000033804 12 1 0.000000209 -0.000000240 0.000000019 13 1 -0.000000271 0.000000069 -0.000000280 14 1 0.000007255 -0.000001600 -0.000009087 15 8 0.000016628 0.000037786 -0.000008520 16 16 0.000014471 -0.000037065 -0.000024548 17 8 0.000000385 0.000002617 -0.000004337 18 1 0.000019872 0.000011385 -0.000008116 19 1 0.000000662 -0.000004124 0.000004333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072002 RMS 0.000015508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067483 RMS 0.000017681 Search for a saddle point. Step number 4 out of a maximum of 97 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 --- -0.06686 0.00109 0.00789 0.00852 0.01102 Eigenvalues --- 0.01253 0.01701 0.01846 0.02209 0.02280 Eigenvalues --- 0.02433 0.02693 0.02786 0.03038 0.03163 Eigenvalues --- 0.03578 0.06242 0.07769 0.07920 0.08547 Eigenvalues --- 0.09537 0.10296 0.10800 0.10942 0.11157 Eigenvalues --- 0.11259 0.13759 0.14830 0.14997 0.16487 Eigenvalues --- 0.19226 0.22341 0.24704 0.26261 0.26359 Eigenvalues --- 0.26801 0.27163 0.27486 0.28000 0.28063 Eigenvalues --- 0.29572 0.40510 0.41518 0.43190 0.45974 Eigenvalues --- 0.49287 0.58347 0.63899 0.66729 0.70579 Eigenvalues --- 0.82985 Eigenvectors required to have negative eigenvalues: R16 D20 D28 D25 D18 1 -0.64428 0.27318 -0.24573 -0.24567 0.21366 R19 A28 A26 D17 R18 1 0.19200 -0.16648 0.16392 -0.16253 -0.15430 RFO step: Lambda0=1.164151202D-07 Lambda=-2.43506213D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00228489 RMS(Int)= 0.00000222 Iteration 2 RMS(Cart)= 0.00000262 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55875 0.00000 0.00000 -0.00004 -0.00004 2.55871 R2 2.73751 0.00000 0.00000 0.00008 0.00008 2.73758 R3 2.06001 0.00000 0.00000 0.00001 0.00001 2.06002 R4 2.76008 0.00000 0.00000 0.00004 0.00004 2.76013 R5 2.05904 0.00000 0.00000 0.00001 0.00001 2.05906 R6 2.75957 -0.00003 0.00000 0.00021 0.00021 2.75978 R7 2.59708 0.00000 0.00000 -0.00018 -0.00018 2.59690 R8 2.75833 -0.00001 0.00000 0.00003 0.00003 2.75836 R9 2.58604 0.00002 0.00000 -0.00024 -0.00024 2.58580 R10 2.55791 0.00001 0.00000 -0.00004 -0.00004 2.55787 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00001 0.00001 2.05568 R13 2.04602 -0.00001 0.00000 -0.00002 -0.00002 2.04601 R14 2.04796 -0.00001 0.00000 -0.00001 -0.00001 2.04795 R15 2.04949 0.00000 0.00000 0.00002 0.00002 2.04951 R16 3.97289 -0.00004 0.00000 0.00351 0.00351 3.97640 R17 2.04709 0.00001 0.00000 -0.00003 -0.00003 2.04705 R18 4.08160 -0.00001 0.00000 -0.00011 -0.00011 4.08149 R19 2.74361 0.00003 0.00000 -0.00013 -0.00013 2.74348 R20 2.69453 0.00000 0.00000 -0.00002 -0.00002 2.69451 A1 2.10862 0.00000 0.00000 0.00004 0.00004 2.10866 A2 2.12096 0.00000 0.00000 -0.00001 -0.00001 2.12095 A3 2.05360 0.00000 0.00000 -0.00003 -0.00003 2.05357 A4 2.12233 -0.00001 0.00000 -0.00003 -0.00003 2.12230 A5 2.11814 0.00000 0.00000 0.00001 0.00001 2.11815 A6 2.04272 0.00000 0.00000 0.00002 0.00002 2.04274 A7 2.05205 0.00001 0.00000 -0.00002 -0.00002 2.05202 A8 2.10224 0.00002 0.00000 0.00009 0.00009 2.10233 A9 2.12207 -0.00003 0.00000 -0.00004 -0.00004 2.12203 A10 2.06088 0.00001 0.00000 0.00004 0.00004 2.06092 A11 2.11243 -0.00004 0.00000 -0.00024 -0.00024 2.11220 A12 2.10315 0.00003 0.00000 0.00032 0.00032 2.10348 A13 2.12376 -0.00001 0.00000 -0.00004 -0.00004 2.12372 A14 2.04142 0.00000 0.00000 0.00000 0.00000 2.04142 A15 2.11796 0.00000 0.00000 0.00004 0.00004 2.11800 A16 2.09826 0.00000 0.00000 0.00004 0.00004 2.09830 A17 2.05758 0.00000 0.00000 -0.00004 -0.00004 2.05754 A18 2.12732 0.00000 0.00000 -0.00001 -0.00001 2.12731 A19 2.11782 0.00000 0.00000 0.00014 0.00014 2.11796 A20 2.14314 0.00000 0.00000 0.00013 0.00013 2.14327 A21 1.96298 0.00000 0.00000 -0.00016 -0.00016 1.96282 A22 2.16415 0.00000 0.00000 -0.00008 -0.00008 2.16406 A23 1.70431 -0.00007 0.00000 -0.00060 -0.00060 1.70371 A24 2.13299 0.00000 0.00000 0.00013 0.00013 2.13312 A25 1.97856 0.00000 0.00000 -0.00022 -0.00021 1.97835 A26 1.74741 0.00007 0.00000 0.00346 0.00346 1.75087 A27 2.11835 -0.00006 0.00000 -0.00105 -0.00105 2.11730 A28 1.98714 -0.00004 0.00000 -0.00203 -0.00203 1.98511 A29 2.27707 0.00000 0.00000 0.00012 0.00012 2.27719 D1 0.01469 0.00000 0.00000 0.00050 0.00050 0.01519 D2 -3.12844 0.00001 0.00000 0.00087 0.00087 -3.12757 D3 -3.13229 0.00000 0.00000 0.00018 0.00018 -3.13211 D4 0.00777 0.00000 0.00000 0.00054 0.00054 0.00831 D5 -0.00169 0.00000 0.00000 0.00080 0.00080 -0.00089 D6 3.13253 0.00000 0.00000 0.00064 0.00064 3.13317 D7 -3.13810 0.00000 0.00000 0.00111 0.00111 -3.13699 D8 -0.00388 0.00000 0.00000 0.00095 0.00095 -0.00293 D9 -0.00272 0.00000 0.00000 -0.00217 -0.00217 -0.00489 D10 -3.02094 0.00001 0.00000 -0.00250 -0.00250 -3.02344 D11 3.14035 0.00000 0.00000 -0.00252 -0.00252 3.13783 D12 0.12212 0.00001 0.00000 -0.00285 -0.00285 0.11928 D13 -0.02088 -0.00001 0.00000 0.00254 0.00254 -0.01835 D14 -3.03880 0.00000 0.00000 0.00139 0.00139 -3.03741 D15 2.99585 -0.00001 0.00000 0.00288 0.00288 2.99873 D16 -0.02207 -0.00001 0.00000 0.00173 0.00173 -0.02034 D17 -0.04714 0.00000 0.00000 -0.00098 -0.00098 -0.04812 D18 -2.79826 -0.00001 0.00000 -0.00129 -0.00129 -2.79955 D19 -3.06033 0.00001 0.00000 -0.00132 -0.00132 -3.06165 D20 0.47174 0.00000 0.00000 -0.00163 -0.00163 0.47010 D21 0.03445 0.00001 0.00000 -0.00137 -0.00137 0.03308 D22 -3.11790 0.00001 0.00000 -0.00120 -0.00120 -3.11910 D23 3.05305 0.00000 0.00000 -0.00027 -0.00027 3.05278 D24 -0.09930 -0.00001 0.00000 -0.00010 -0.00010 -0.09940 D25 -0.37631 -0.00002 0.00000 0.00216 0.00216 -0.37415 D26 1.03593 -0.00005 0.00000 -0.00020 -0.00020 1.03573 D27 2.90529 -0.00001 0.00000 0.00368 0.00368 2.90896 D28 2.89194 -0.00001 0.00000 0.00100 0.00100 2.89294 D29 -1.97900 -0.00004 0.00000 -0.00136 -0.00136 -1.98035 D30 -0.10965 0.00000 0.00000 0.00252 0.00252 -0.10713 D31 -0.02336 0.00000 0.00000 -0.00033 -0.00033 -0.02369 D32 3.12590 0.00000 0.00000 -0.00017 -0.00017 3.12574 D33 3.12945 0.00000 0.00000 -0.00050 -0.00050 3.12895 D34 -0.00447 0.00000 0.00000 -0.00034 -0.00034 -0.00481 D35 -0.69720 0.00000 0.00000 -0.00262 -0.00262 -0.69982 D36 -2.87487 0.00000 0.00000 -0.00357 -0.00357 -2.87844 D37 1.78137 0.00000 0.00000 0.00243 0.00243 1.78380 D38 2.34446 -0.00001 0.00000 0.00147 0.00147 2.34593 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.007505 0.001800 NO RMS Displacement 0.002285 0.001200 NO Predicted change in Energy=-6.354381D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.542829 -1.109782 0.276963 2 6 0 1.470337 -1.387558 -0.501463 3 6 0 0.508152 -0.354354 -0.875674 4 6 0 0.738685 0.997652 -0.373946 5 6 0 1.897388 1.223719 0.484489 6 6 0 2.764510 0.228713 0.784824 7 1 0 -0.843332 -1.704771 -1.854842 8 1 0 3.264921 -1.880050 0.548299 9 1 0 1.288013 -2.393819 -0.877545 10 6 0 -0.643239 -0.685708 -1.548720 11 6 0 -0.178952 1.991818 -0.578748 12 1 0 2.040030 2.235035 0.866324 13 1 0 3.637032 0.396817 1.412359 14 1 0 -0.928431 1.973146 -1.362453 15 8 0 -1.803364 1.077346 0.397349 16 16 0 -2.061015 -0.345018 0.262506 17 8 0 -1.793661 -1.422908 1.156819 18 1 0 -0.138081 2.934186 -0.046101 19 1 0 -1.223467 0.036893 -2.110545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354011 0.000000 3 C 2.457469 1.460597 0.000000 4 C 2.849544 2.498160 1.460410 0.000000 5 C 2.429998 2.823693 2.504064 1.459661 0.000000 6 C 1.448666 2.437570 2.861533 2.457230 1.353565 7 H 4.045330 2.699134 2.146836 3.463946 4.643283 8 H 1.090116 2.136605 3.457632 3.938727 3.392285 9 H 2.134527 1.089605 2.183484 3.472384 3.913190 10 C 3.696483 2.461005 1.374222 2.474572 3.772882 11 C 4.214293 3.761159 2.462682 1.368345 2.455940 12 H 3.433359 3.913895 3.476514 2.182404 1.090369 13 H 2.180881 3.397245 3.948321 3.457210 2.138006 14 H 4.923594 4.217787 2.778126 2.169795 3.458047 15 O 4.866972 4.195323 3.002243 2.657679 3.704671 16 S 4.666954 3.760451 2.810011 3.169567 4.263704 17 O 4.435915 3.661261 3.251335 3.822973 4.591351 18 H 4.862646 4.633772 3.452580 2.150899 2.711155 19 H 4.604351 3.445981 2.162518 2.790855 4.228770 6 7 8 9 10 6 C 0.000000 7 H 4.870598 0.000000 8 H 2.180192 4.762726 0.000000 9 H 3.438195 2.443876 2.491015 0.000000 10 C 4.230170 1.082700 4.593218 2.664180 0.000000 11 C 3.692132 3.966685 5.303005 4.634121 2.885403 12 H 2.134676 5.589329 4.305279 5.003289 4.643609 13 H 1.087821 5.930003 2.463572 4.306878 5.316066 14 H 4.614288 3.711707 6.006854 4.921194 2.680585 15 O 4.662165 3.705969 5.869965 4.819850 2.870790 16 S 4.887502 2.795504 5.550099 4.088189 2.325231 17 O 4.862422 3.170595 5.115518 3.818117 3.030986 18 H 4.054017 5.028802 5.925420 5.577874 3.951794 19 H 4.931927 1.800911 5.557855 3.706236 1.083727 11 12 13 14 15 11 C 0.000000 12 H 2.659186 0.000000 13 H 4.590237 2.495519 0.000000 14 H 1.084555 3.721262 5.570264 0.000000 15 O 2.104219 4.041269 5.575954 2.159831 0.000000 16 S 3.116195 4.882606 5.860053 3.049118 1.451787 17 O 4.156902 5.306799 5.733160 4.316079 2.613074 18 H 1.083255 2.462823 4.776696 1.811362 2.533312 19 H 2.694279 4.933962 6.013721 2.096608 2.776392 16 17 18 19 16 S 0.000000 17 O 1.425875 0.000000 18 H 3.813934 4.813754 0.000000 19 H 2.545332 3.623783 3.719448 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 -2.514372 -1.172859 -0.231084 2 6 0 -1.425575 -1.402874 0.540253 3 6 0 -0.488974 -0.334867 0.880081 4 6 0 -0.763622 0.998594 0.351639 5 6 0 -1.938033 1.172720 -0.497507 6 6 0 -2.779857 0.147212 -0.765466 7 1 0 0.911513 -1.624491 1.872255 8 1 0 -3.217301 -1.969037 -0.476731 9 1 0 -1.210392 -2.394969 0.936086 10 6 0 0.679005 -0.618545 1.546293 11 6 0 0.127626 2.022561 0.523505 12 1 0 -2.113762 2.170859 -0.899681 13 1 0 -3.663931 0.276625 -1.385966 14 1 0 0.886246 2.042489 1.298332 15 8 0 1.766140 1.132765 -0.451827 16 16 0 2.065701 -0.278411 -0.288940 17 8 0 1.818928 -1.383057 -1.156108 18 1 0 0.053857 2.951308 -0.029149 19 1 0 1.244816 0.132464 2.085095 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6578500 0.8108127 0.6886581 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 341.0607372537 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: "\\icnas2.cc.ic.ac.uk\hjt14\Desktop\Year 3\Year 3 lab\Computational Lab - Transition State\TS Tutorial\method3\42cycloaddition_TS_opt_fre_sem.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000405 -0.000056 -0.000469 Ang= 0.07 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) = -0.540775970512E-02 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 0.9998 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 -0.000007774 -0.000006831 0.000010467 2 6 0.000000553 0.000001372 0.000000435 3 6 0.000017280 -0.000008342 0.000042979 4 6 -0.000007069 0.000006210 -0.000056647 5 6 0.000002525 -0.000003580 0.000017321 6 6 -0.000000016 0.000007872 -0.000003368 7 1 -0.000001811 -0.000019832 0.000010197 8 1 0.000002067 0.000001192 -0.000002112 9 1 0.000011043 0.000003974 -0.000019561 10 6 0.000011491 -0.000018606 -0.000055512 11 6 0.000121017 0.000073584 -0.000105637 12 1 -0.000000306 0.000001128 -0.000002350 13 1 -0.000001127 -0.000001576 0.000002946 14 1 -0.000014637 0.000007317 0.000020402 15 8 -0.000027105 -0.000041973 -0.000021766 16 16 -0.000063140 0.000037383 0.000091925 17 8 -0.000001762 -0.000011209 0.000016868 18 1 -0.000049845 -0.000041038 0.000073864 19 1 0.000008618 0.000012956 -0.000020452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000121017 RMS 0.000035079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000221597 RMS 0.000053385 Search for a saddle point. Step number 5 out of a maximum of 97 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 --- -0.08094 0.00604 0.00794 0.00875 0.01099 Eigenvalues --- 0.01588 0.01705 0.01947 0.02270 0.02286 Eigenvalues --- 0.02532 0.02713 0.02883 0.03039 0.03233 Eigenvalues --- 0.03568 0.06286 0.07791 0.07946 0.08550 Eigenvalues --- 0.09538 0.10298 0.10801 0.10942 0.11157 Eigenvalues --- 0.11259 0.13762 0.14830 0.15002 0.16488 Eigenvalues --- 0.19228 0.22592 0.24813 0.26261 0.26361 Eigenvalues --- 0.26805 0.27165 0.27487 0.28012 0.28064 Eigenvalues --- 0.29617 0.40515 0.41524 0.43225 0.45977 Eigenvalues --- 0.49285 0.58429 0.63898 0.66727 0.70586 Eigenvalues --- 0.83186 Eigenvectors required to have negative eigenvalues: R16 D25 D20 D28 D18 1 -0.68083 -0.27467 0.26983 -0.25170 0.20826 R19 R7 R18 A28 A29 1 0.19336 0.15020 -0.14212 -0.13477 -0.13339 RFO step: Lambda0=5.628387720D-07 Lambda=-1.54924984D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00182731 RMS(Int)= 0.00000157 Iteration 2 RMS(Cart)= 0.00000191 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55871 -0.00001 0.00000 0.00003 0.00003 2.55874 R2 2.73758 -0.00001 0.00000 -0.00006 -0.00006 2.73752 R3 2.06002 0.00000 0.00000 -0.00001 -0.00001 2.06001 R4 2.76013 0.00000 0.00000 -0.00003 -0.00003 2.76010 R5 2.05906 0.00000 0.00000 -0.00001 -0.00001 2.05905 R6 2.75978 0.00004 0.00000 -0.00016 -0.00016 2.75961 R7 2.59690 0.00002 0.00000 0.00013 0.00013 2.59703 R8 2.75836 0.00001 0.00000 -0.00002 -0.00002 2.75834 R9 2.58580 0.00003 0.00000 0.00020 0.00020 2.58600 R10 2.55787 -0.00001 0.00000 0.00003 0.00003 2.55790 R11 2.06050 0.00000 0.00000 0.00001 0.00001 2.06050 R12 2.05568 0.00000 0.00000 -0.00001 -0.00001 2.05568 R13 2.04601 0.00002 0.00000 0.00001 0.00001 2.04602 R14 2.04795 0.00001 0.00000 0.00000 0.00000 2.04794 R15 2.04951 0.00000 0.00000 -0.00003 -0.00003 2.04948 R16 3.97640 0.00011 0.00000 -0.00250 -0.00250 3.97390 R17 2.04705 0.00000 0.00000 0.00005 0.00005 2.04710 R18 4.08149 0.00001 0.00000 0.00001 0.00001 4.08150 R19 2.74348 -0.00002 0.00000 0.00009 0.00009 2.74357 R20 2.69451 0.00002 0.00000 0.00000 0.00000 2.69452 A1 2.10866 0.00000 0.00000 -0.00004 -0.00004 2.10862 A2 2.12095 0.00000 0.00000 0.00001 0.00001 2.12096 A3 2.05357 0.00000 0.00000 0.00003 0.00003 2.05359 A4 2.12230 0.00001 0.00000 0.00003 0.00003 2.12233 A5 2.11815 -0.00001 0.00000 0.00000 0.00000 2.11814 A6 2.04274 -0.00001 0.00000 -0.00002 -0.00002 2.04271 A7 2.05202 -0.00001 0.00000 0.00003 0.00003 2.05205 A8 2.10233 -0.00004 0.00000 -0.00009 -0.00009 2.10224 A9 2.12203 0.00005 0.00000 0.00004 0.00004 2.12208 A10 2.06092 -0.00002 0.00000 -0.00005 -0.00005 2.06087 A11 2.11220 0.00012 0.00000 0.00024 0.00024 2.11244 A12 2.10348 -0.00010 0.00000 -0.00031 -0.00031 2.10317 A13 2.12372 0.00002 0.00000 0.00005 0.00005 2.12377 A14 2.04142 -0.00001 0.00000 -0.00001 -0.00001 2.04141 A15 2.11800 -0.00001 0.00000 -0.00004 -0.00004 2.11795 A16 2.09830 0.00000 0.00000 -0.00003 -0.00003 2.09827 A17 2.05754 0.00000 0.00000 0.00003 0.00003 2.05757 A18 2.12731 0.00000 0.00000 0.00001 0.00001 2.12732 A19 2.11796 -0.00001 0.00000 -0.00011 -0.00011 2.11785 A20 2.14327 -0.00001 0.00000 -0.00010 -0.00010 2.14317 A21 1.96282 0.00001 0.00000 0.00019 0.00019 1.96301 A22 2.16406 -0.00001 0.00000 0.00010 0.00009 2.16416 A23 1.70371 0.00022 0.00000 0.00057 0.00056 1.70428 A24 2.13312 -0.00002 0.00000 -0.00020 -0.00020 2.13292 A25 1.97835 0.00003 0.00000 0.00025 0.00025 1.97860 A26 1.75087 -0.00021 0.00000 -0.00278 -0.00278 1.74809 A27 2.11730 0.00020 0.00000 0.00092 0.00092 2.11822 A28 1.98511 0.00016 0.00000 0.00186 0.00186 1.98698 A29 2.27719 -0.00001 0.00000 -0.00006 -0.00006 2.27713 D1 0.01519 -0.00001 0.00000 -0.00047 -0.00047 0.01472 D2 -3.12757 -0.00003 0.00000 -0.00082 -0.00082 -3.12839 D3 -3.13211 0.00000 0.00000 -0.00016 -0.00016 -3.13227 D4 0.00831 -0.00001 0.00000 -0.00052 -0.00052 0.00780 D5 -0.00089 0.00000 0.00000 -0.00064 -0.00064 -0.00153 D6 3.13317 0.00001 0.00000 -0.00049 -0.00049 3.13268 D7 -3.13699 -0.00001 0.00000 -0.00094 -0.00094 -3.13793 D8 -0.00293 -0.00001 0.00000 -0.00078 -0.00078 -0.00371 D9 -0.00489 0.00001 0.00000 0.00181 0.00181 -0.00308 D10 -3.02344 -0.00003 0.00000 0.00199 0.00199 -3.02145 D11 3.13783 0.00002 0.00000 0.00215 0.00215 3.13997 D12 0.11928 -0.00002 0.00000 0.00233 0.00233 0.12161 D13 -0.01835 0.00001 0.00000 -0.00205 -0.00205 -0.02039 D14 -3.03741 0.00001 0.00000 -0.00099 -0.00099 -3.03840 D15 2.99873 0.00004 0.00000 -0.00224 -0.00224 2.99649 D16 -0.02034 0.00003 0.00000 -0.00118 -0.00118 -0.02152 D17 -0.04812 0.00002 0.00000 0.00095 0.00095 -0.04717 D18 -2.79955 0.00003 0.00000 0.00099 0.00099 -2.79856 D19 -3.06165 -0.00001 0.00000 0.00114 0.00114 -3.06051 D20 0.47010 0.00000 0.00000 0.00118 0.00118 0.47129 D21 0.03308 -0.00002 0.00000 0.00105 0.00105 0.03413 D22 -3.11910 -0.00001 0.00000 0.00091 0.00091 -3.11819 D23 3.05278 0.00000 0.00000 0.00003 0.00004 3.05282 D24 -0.09940 0.00001 0.00000 -0.00010 -0.00010 -0.09950 D25 -0.37415 0.00003 0.00000 -0.00185 -0.00185 -0.37601 D26 1.03573 0.00012 0.00000 -0.00012 -0.00012 1.03562 D27 2.90896 0.00001 0.00000 -0.00321 -0.00321 2.90575 D28 2.89294 0.00002 0.00000 -0.00079 -0.00079 2.89215 D29 -1.98035 0.00012 0.00000 0.00095 0.00095 -1.97941 D30 -0.10713 0.00000 0.00000 -0.00215 -0.00215 -0.10927 D31 -0.02369 0.00001 0.00000 0.00032 0.00032 -0.02337 D32 3.12574 0.00001 0.00000 0.00017 0.00017 3.12590 D33 3.12895 0.00000 0.00000 0.00047 0.00047 3.12942 D34 -0.00481 0.00000 0.00000 0.00031 0.00031 -0.00450 D35 -0.69982 0.00001 0.00000 0.00245 0.00245 -0.69737 D36 -2.87844 0.00003 0.00000 0.00329 0.00329 -2.87514 D37 1.78380 -0.00001 0.00000 -0.00215 -0.00215 1.78165 D38 2.34593 0.00002 0.00000 -0.00131 -0.00131 2.34463 Item Value Threshold Converged? Maximum Force 0.000222 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.006089 0.001800 NO RMS Displacement 0.001828 0.001200 NO Predicted change in Energy=-4.932036D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.543151 -1.109868 0.276349 2 6 0 1.471259 -1.387490 -0.502985 3 6 0 0.508397 -0.354616 -0.876305 4 6 0 0.738758 0.997347 -0.374630 5 6 0 1.896576 1.223176 0.485045 6 6 0 2.763736 0.228246 0.785597 7 1 0 -0.843761 -1.705835 -1.853439 8 1 0 3.265669 -1.879924 0.547139 9 1 0 1.290132 -2.393324 -0.880767 10 6 0 -0.643517 -0.686487 -1.548342 11 6 0 -0.178792 1.991738 -0.579457 12 1 0 2.038639 2.234319 0.867562 13 1 0 3.635518 0.396194 1.414195 14 1 0 -0.927172 1.974085 -1.364212 15 8 0 -1.803142 1.078842 0.395367 16 16 0 -2.060923 -0.343841 0.263644 17 8 0 -1.792834 -1.419838 1.160015 18 1 0 -0.139346 2.932887 -0.044502 19 1 0 -1.223990 0.035747 -2.110382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354026 0.000000 3 C 2.457487 1.460582 0.000000 4 C 2.849555 2.498095 1.460324 0.000000 5 C 2.429961 2.823593 2.503946 1.459652 0.000000 6 C 1.448634 2.437528 2.861503 2.457270 1.353582 7 H 4.045039 2.698960 2.146838 3.463875 4.642958 8 H 1.090113 2.136624 3.457646 3.938734 3.392271 9 H 2.134533 1.089601 2.183452 3.472296 3.913093 10 C 3.696431 2.460986 1.374291 2.474586 3.772737 11 C 4.214420 3.761342 2.462869 1.368454 2.455811 12 H 3.433315 3.913799 3.476392 2.182392 1.090372 13 H 2.180868 3.397223 3.948290 3.457239 2.138022 14 H 4.923957 4.218337 2.778805 2.169934 3.457914 15 O 4.867739 4.196610 3.002526 2.657215 3.703619 16 S 4.667382 3.762078 2.810872 3.169288 4.262201 17 O 4.435957 3.663457 3.252224 3.821894 4.588339 18 H 4.862367 4.633564 3.452412 2.150899 2.710814 19 H 4.604375 3.445823 2.162520 2.791037 4.228967 6 7 8 9 10 6 C 0.000000 7 H 4.870237 0.000000 8 H 2.180179 4.762405 0.000000 9 H 3.438154 2.443815 2.491032 0.000000 10 C 4.230056 1.082706 4.593155 2.664198 0.000000 11 C 3.692119 3.967021 5.303140 4.634360 2.885757 12 H 2.134669 5.588997 4.305261 5.003199 4.643453 13 H 1.087818 5.929578 2.463592 4.306866 5.315916 14 H 4.614372 3.713235 6.007210 4.921832 2.681978 15 O 4.661777 3.705667 5.871131 4.822116 2.870387 16 S 4.886415 2.796167 5.550901 4.091409 2.325884 17 O 4.859907 3.172292 5.116224 3.823238 3.032149 18 H 4.053644 5.028538 5.925143 5.577749 3.951657 19 H 4.932109 1.801028 5.557810 3.705827 1.083725 11 12 13 14 15 11 C 0.000000 12 H 2.658893 0.000000 13 H 4.590138 2.495503 0.000000 14 H 1.084539 3.720830 5.570227 0.000000 15 O 2.102896 4.039478 5.575217 2.159838 0.000000 16 S 3.115792 4.880372 5.858401 3.050915 1.451836 17 O 4.155688 5.302696 5.729711 4.317384 2.613081 18 H 1.083280 2.462413 4.776213 1.811520 2.529662 19 H 2.694823 4.934229 6.013932 2.098100 2.775291 16 17 18 19 16 S 0.000000 17 O 1.425876 0.000000 18 H 3.811084 4.809481 0.000000 19 H 2.545691 3.624611 3.719910 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 -2.515605 -1.170982 -0.231197 2 6 0 -1.427851 -1.401944 0.541353 3 6 0 -0.489678 -0.335181 0.880694 4 6 0 -0.762747 0.998557 0.352373 5 6 0 -1.935861 1.173636 -0.498353 6 6 0 -2.778605 0.149016 -0.766900 7 1 0 0.909976 -1.627055 1.871120 8 1 0 -3.219630 -1.966263 -0.476601 9 1 0 -1.214903 -2.393853 0.938843 10 6 0 0.678359 -0.620552 1.546222 11 6 0 0.129312 2.021894 0.524644 12 1 0 -2.109960 2.171812 -0.901151 13 1 0 -3.661638 0.279167 -1.388721 14 1 0 0.886603 2.042037 1.300744 15 8 0 1.767199 1.132280 -0.449055 16 16 0 2.065495 -0.279578 -0.289351 17 8 0 1.817141 -1.382069 -1.158810 18 1 0 0.058011 2.949543 -0.030224 19 1 0 1.244967 0.129511 2.085501 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575242 0.8107568 0.6888754 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 341.0628049371 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: "\\icnas2.cc.ic.ac.uk\hjt14\Desktop\Year 3\Year 3 lab\Computational Lab - Transition State\TS Tutorial\method3\42cycloaddition_TS_opt_fre_sem.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000294 0.000056 0.000361 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) = -0.540825183748E-02 A.U. after 13 cycles NFock= 12 Conv=0.94D-08 -V/T= 0.9998 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 0.000000002 0.000000333 0.000000391 2 6 -0.000000217 -0.000000071 -0.000000187 3 6 -0.000000534 0.000000242 -0.000000672 4 6 0.000002769 -0.000001613 -0.000000964 5 6 -0.000000833 0.000000668 -0.000000906 6 6 0.000000347 -0.000000659 -0.000000255 7 1 -0.000000133 0.000001103 0.000000081 8 1 0.000000046 0.000000008 -0.000000151 9 1 0.000000235 0.000000101 -0.000000148 10 6 -0.000002378 0.000001657 0.000005167 11 6 -0.000009975 -0.000004847 0.000008057 12 1 -0.000000049 -0.000000111 0.000000243 13 1 -0.000000212 -0.000000010 0.000000209 14 1 0.000001742 -0.000000122 -0.000001325 15 8 0.000002554 0.000005333 -0.000002809 16 16 0.000003417 -0.000003122 -0.000003791 17 8 0.000000812 0.000000735 -0.000001575 18 1 0.000002493 0.000001475 -0.000002237 19 1 -0.000000084 -0.000001102 0.000000871 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009975 RMS 0.000002449 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 0.000012487 RMS 0.000003298 Search for a saddle point. Step number 6 out of a maximum of 97 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 --- -0.07735 0.00488 0.00760 0.00867 0.01093 Eigenvalues --- 0.01580 0.01719 0.01862 0.02250 0.02282 Eigenvalues --- 0.02494 0.02713 0.02899 0.03040 0.03194 Eigenvalues --- 0.03566 0.06252 0.07746 0.07950 0.08547 Eigenvalues --- 0.09537 0.10297 0.10801 0.10942 0.11157 Eigenvalues --- 0.11259 0.13763 0.14830 0.15003 0.16488 Eigenvalues --- 0.19220 0.22746 0.24886 0.26261 0.26361 Eigenvalues --- 0.26806 0.27163 0.27488 0.28025 0.28066 Eigenvalues --- 0.29608 0.40519 0.41558 0.43253 0.45973 Eigenvalues --- 0.49371 0.58693 0.63899 0.66727 0.70597 Eigenvalues --- 0.83721 Eigenvectors required to have negative eigenvalues: R16 D20 D25 D28 D18 1 -0.65773 0.28769 -0.26390 -0.24908 0.22654 R19 R7 D17 A29 A28 1 0.19234 0.14972 -0.14287 -0.14048 -0.13448 RFO step: Lambda0=3.406034538D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003730 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 2.55874 0.00000 0.00000 -0.00001 -0.00001 2.55873 R2 2.73752 0.00000 0.00000 0.00001 0.00001 2.73753 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76010 0.00000 0.00000 0.00001 0.00001 2.76011 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75961 0.00000 0.00000 0.00002 0.00002 2.75963 R7 2.59703 0.00000 0.00000 -0.00002 -0.00002 2.59701 R8 2.75834 0.00000 0.00000 0.00001 0.00001 2.75835 R9 2.58600 0.00000 0.00000 -0.00002 -0.00002 2.58598 R10 2.55790 0.00000 0.00000 -0.00001 -0.00001 2.55789 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.04602 0.00000 0.00000 0.00000 0.00000 2.04602 R14 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R15 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R16 3.97390 -0.00001 0.00000 0.00020 0.00020 3.97410 R17 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R18 4.08150 0.00000 0.00000 0.00001 0.00001 4.08152 R19 2.74357 0.00000 0.00000 -0.00002 -0.00002 2.74355 R20 2.69452 0.00000 0.00000 -0.00001 -0.00001 2.69451 A1 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A2 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A3 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A4 2.12233 0.00000 0.00000 0.00000 0.00000 2.12233 A5 2.11814 0.00000 0.00000 0.00000 0.00000 2.11815 A6 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A7 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 A8 2.10224 0.00000 0.00000 0.00000 0.00000 2.10224 A9 2.12208 0.00000 0.00000 0.00000 0.00000 2.12208 A10 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 A11 2.11244 -0.00001 0.00000 0.00000 0.00000 2.11244 A12 2.10317 0.00000 0.00000 0.00000 0.00000 2.10317 A13 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A14 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 A15 2.11795 0.00000 0.00000 0.00000 0.00000 2.11796 A16 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A17 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.11785 0.00000 0.00000 0.00001 0.00001 2.11786 A20 2.14317 0.00000 0.00000 0.00002 0.00002 2.14319 A21 1.96301 0.00000 0.00000 0.00000 0.00000 1.96300 A22 2.16416 0.00000 0.00000 0.00000 0.00000 2.16416 A23 1.70428 -0.00001 0.00000 0.00000 0.00000 1.70428 A24 2.13292 0.00000 0.00000 0.00001 0.00001 2.13292 A25 1.97860 0.00000 0.00000 -0.00001 -0.00001 1.97859 A26 1.74809 0.00001 0.00000 0.00009 0.00009 1.74818 A27 2.11822 -0.00001 0.00000 -0.00004 -0.00004 2.11818 A28 1.98698 -0.00001 0.00000 -0.00001 -0.00001 1.98697 A29 2.27713 0.00000 0.00000 0.00002 0.00002 2.27715 D1 0.01472 0.00000 0.00000 0.00000 0.00000 0.01472 D2 -3.12839 0.00000 0.00000 -0.00001 -0.00001 -3.12840 D3 -3.13227 0.00000 0.00000 0.00000 0.00000 -3.13227 D4 0.00780 0.00000 0.00000 0.00000 0.00000 0.00780 D5 -0.00153 0.00000 0.00000 -0.00001 -0.00001 -0.00154 D6 3.13268 0.00000 0.00000 -0.00001 -0.00001 3.13267 D7 -3.13793 0.00000 0.00000 -0.00001 -0.00001 -3.13794 D8 -0.00371 0.00000 0.00000 -0.00001 -0.00001 -0.00373 D9 -0.00308 0.00000 0.00000 0.00001 0.00001 -0.00307 D10 -3.02145 0.00000 0.00000 -0.00001 -0.00001 -3.02146 D11 3.13997 0.00000 0.00000 0.00001 0.00001 3.13999 D12 0.12161 0.00000 0.00000 -0.00001 -0.00001 0.12160 D13 -0.02039 0.00000 0.00000 -0.00001 -0.00001 -0.02040 D14 -3.03840 0.00000 0.00000 -0.00002 -0.00002 -3.03843 D15 2.99649 0.00000 0.00000 0.00001 0.00001 2.99650 D16 -0.02152 0.00000 0.00000 0.00000 0.00000 -0.02152 D17 -0.04717 0.00000 0.00000 0.00001 0.00001 -0.04716 D18 -2.79856 0.00000 0.00000 -0.00007 -0.00007 -2.79862 D19 -3.06051 0.00000 0.00000 -0.00001 -0.00001 -3.06052 D20 0.47129 0.00000 0.00000 -0.00009 -0.00009 0.47120 D21 0.03413 0.00000 0.00000 0.00000 0.00000 0.03412 D22 -3.11819 0.00000 0.00000 0.00001 0.00001 -3.11818 D23 3.05282 0.00000 0.00000 0.00001 0.00001 3.05283 D24 -0.09950 0.00000 0.00000 0.00002 0.00002 -0.09948 D25 -0.37601 0.00000 0.00000 0.00009 0.00009 -0.37592 D26 1.03562 -0.00001 0.00000 -0.00001 -0.00001 1.03561 D27 2.90575 0.00000 0.00000 0.00011 0.00011 2.90586 D28 2.89215 0.00000 0.00000 0.00008 0.00008 2.89223 D29 -1.97941 -0.00001 0.00000 -0.00002 -0.00002 -1.97943 D30 -0.10927 0.00000 0.00000 0.00010 0.00010 -0.10918 D31 -0.02337 0.00000 0.00000 0.00001 0.00001 -0.02336 D32 3.12590 0.00000 0.00000 0.00001 0.00001 3.12592 D33 3.12942 0.00000 0.00000 0.00000 0.00000 3.12942 D34 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D35 -0.69737 0.00000 0.00000 0.00005 0.00005 -0.69732 D36 -2.87514 0.00000 0.00000 0.00002 0.00002 -2.87512 D37 1.78165 0.00000 0.00000 -0.00007 -0.00007 1.78159 D38 2.34463 0.00000 0.00000 -0.00008 -0.00008 2.34455 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000168 0.001800 YES RMS Displacement 0.000037 0.001200 YES Predicted change in Energy= 3.813437D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0896 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4597 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3685 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3536 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0878 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0827 -DE/DX = 0.0 ! ! R14 R(10,19) 1.0837 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0845 -DE/DX = 0.0 ! ! R16 R(11,15) 2.1029 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0833 -DE/DX = 0.0 ! ! R18 R(14,15) 2.1598 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4518 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.815 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.522 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6623 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6003 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3608 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0389 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5739 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4495 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.5861 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.0791 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.0338 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.5029 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.683 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9642 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3499 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.222 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.8902 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8865 -DE/DX = 0.0 ! ! A19 A(3,10,7) 121.3438 -DE/DX = 0.0 ! ! A20 A(3,10,19) 122.7946 -DE/DX = 0.0 ! ! A21 A(7,10,19) 112.472 -DE/DX = 0.0 ! ! A22 A(4,11,14) 123.9972 -DE/DX = 0.0 ! ! A23 A(4,11,15) 97.6478 -DE/DX = 0.0 ! ! A24 A(4,11,18) 122.2072 -DE/DX = 0.0 ! ! A25 A(14,11,18) 113.3655 -DE/DX = 0.0 ! ! A26 A(15,11,18) 100.158 -DE/DX = 0.0 ! ! A27 A(11,15,16) 121.365 -DE/DX = 0.0 ! ! A28 A(14,15,16) 113.8453 -DE/DX = 0.0 ! ! A29 A(15,16,17) 130.4699 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.8437 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.2437 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.4658 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.4468 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0879 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.4895 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7901 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.2127 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.1765 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -173.1163 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.9073 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 6.9675 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -1.1685 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -174.0877 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 171.6862 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -1.2331 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -2.7024 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) -160.3455 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -175.3542 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 27.0027 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.9553 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -178.6592 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 174.9137 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) -5.7008 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -21.5435 -DE/DX = 0.0 ! ! D26 D(3,4,11,15) 59.3365 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) 166.4874 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 165.7082 -DE/DX = 0.0 ! ! D29 D(5,4,11,15) -113.4117 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -6.2608 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.339 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 179.101 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.3024 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.2577 -DE/DX = 0.0 ! ! D35 D(4,11,15,16) -39.9562 -DE/DX = 0.0 ! ! D36 D(18,11,15,16) -164.7336 -DE/DX = 0.0 ! ! D37 D(11,15,16,17) 102.0812 -DE/DX = 0.0 ! ! D38 D(14,15,16,17) 134.3373 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.543151 -1.109868 0.276349 2 6 0 1.471259 -1.387490 -0.502985 3 6 0 0.508397 -0.354616 -0.876305 4 6 0 0.738758 0.997347 -0.374630 5 6 0 1.896576 1.223176 0.485045 6 6 0 2.763736 0.228246 0.785597 7 1 0 -0.843761 -1.705835 -1.853439 8 1 0 3.265669 -1.879924 0.547139 9 1 0 1.290132 -2.393324 -0.880767 10 6 0 -0.643517 -0.686487 -1.548342 11 6 0 -0.178792 1.991738 -0.579457 12 1 0 2.038639 2.234319 0.867562 13 1 0 3.635518 0.396194 1.414195 14 1 0 -0.927172 1.974085 -1.364212 15 8 0 -1.803142 1.078842 0.395367 16 16 0 -2.060923 -0.343841 0.263644 17 8 0 -1.792834 -1.419838 1.160015 18 1 0 -0.139346 2.932887 -0.044502 19 1 0 -1.223990 0.035747 -2.110382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354026 0.000000 3 C 2.457487 1.460582 0.000000 4 C 2.849555 2.498095 1.460324 0.000000 5 C 2.429961 2.823593 2.503946 1.459652 0.000000 6 C 1.448634 2.437528 2.861503 2.457270 1.353582 7 H 4.045039 2.698960 2.146838 3.463875 4.642958 8 H 1.090113 2.136624 3.457646 3.938734 3.392271 9 H 2.134533 1.089601 2.183452 3.472296 3.913093 10 C 3.696431 2.460986 1.374291 2.474586 3.772737 11 C 4.214420 3.761342 2.462869 1.368454 2.455811 12 H 3.433315 3.913799 3.476392 2.182392 1.090372 13 H 2.180868 3.397223 3.948290 3.457239 2.138022 14 H 4.923957 4.218337 2.778805 2.169934 3.457914 15 O 4.867739 4.196610 3.002526 2.657215 3.703619 16 S 4.667382 3.762078 2.810872 3.169288 4.262201 17 O 4.435957 3.663457 3.252224 3.821894 4.588339 18 H 4.862367 4.633564 3.452412 2.150899 2.710814 19 H 4.604375 3.445823 2.162520 2.791037 4.228967 6 7 8 9 10 6 C 0.000000 7 H 4.870237 0.000000 8 H 2.180179 4.762405 0.000000 9 H 3.438154 2.443815 2.491032 0.000000 10 C 4.230056 1.082706 4.593155 2.664198 0.000000 11 C 3.692119 3.967021 5.303140 4.634360 2.885757 12 H 2.134669 5.588997 4.305261 5.003199 4.643453 13 H 1.087818 5.929578 2.463592 4.306866 5.315916 14 H 4.614372 3.713235 6.007210 4.921832 2.681978 15 O 4.661777 3.705667 5.871131 4.822116 2.870387 16 S 4.886415 2.796167 5.550901 4.091409 2.325884 17 O 4.859907 3.172292 5.116224 3.823238 3.032149 18 H 4.053644 5.028538 5.925143 5.577749 3.951657 19 H 4.932109 1.801028 5.557810 3.705827 1.083725 11 12 13 14 15 11 C 0.000000 12 H 2.658893 0.000000 13 H 4.590138 2.495503 0.000000 14 H 1.084539 3.720830 5.570227 0.000000 15 O 2.102896 4.039478 5.575217 2.159838 0.000000 16 S 3.115792 4.880372 5.858401 3.050915 1.451836 17 O 4.155688 5.302696 5.729711 4.317384 2.613081 18 H 1.083280 2.462413 4.776213 1.811520 2.529662 19 H 2.694823 4.934229 6.013932 2.098100 2.775291 16 17 18 19 16 S 0.000000 17 O 1.425876 0.000000 18 H 3.811084 4.809481 0.000000 19 H 2.545691 3.624611 3.719910 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 -2.515605 -1.170982 -0.231197 2 6 0 -1.427851 -1.401944 0.541353 3 6 0 -0.489678 -0.335181 0.880694 4 6 0 -0.762747 0.998557 0.352373 5 6 0 -1.935861 1.173636 -0.498353 6 6 0 -2.778605 0.149016 -0.766900 7 1 0 0.909976 -1.627055 1.871120 8 1 0 -3.219630 -1.966263 -0.476601 9 1 0 -1.214903 -2.393853 0.938843 10 6 0 0.678359 -0.620552 1.546222 11 6 0 0.129312 2.021894 0.524644 12 1 0 -2.109960 2.171812 -0.901151 13 1 0 -3.661638 0.279167 -1.388721 14 1 0 0.886603 2.042037 1.300744 15 8 0 1.767199 1.132280 -0.449055 16 16 0 2.065495 -0.279578 -0.289351 17 8 0 1.817141 -1.382069 -1.158810 18 1 0 0.058011 2.949543 -0.030224 19 1 0 1.244967 0.129511 2.085501 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575242 0.8107568 0.6888754 ********************************************************************** 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 -- -1.16687 -1.09743 -1.08154 -1.01590 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74640 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56409 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43960 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37827 -0.34187 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00814 0.02267 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14093 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16928 0.18169 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21470 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28457 0.29400 Alpha virt. eigenvalues -- 0.30004 0.30519 0.33597 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058293 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243023 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808435 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.141924 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.079274 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.209060 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.826408 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857453 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.838215 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.529633 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.101466 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856484 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 0.846397 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.848866 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.645451 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.808463 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.621900 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852580 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 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.826674 Mulliken charges: 1 1 C -0.058293 2 C -0.243023 3 C 0.191565 4 C -0.141924 5 C -0.079274 6 C -0.209060 7 H 0.173592 8 H 0.142547 9 H 0.161785 10 C -0.529633 11 C -0.101466 12 H 0.143516 13 H 0.153603 14 H 0.151134 15 O -0.645451 16 S 1.191537 17 O -0.621900 18 H 0.147420 19 H 0.173326 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084254 2 C -0.081238 3 C 0.191565 4 C -0.141924 5 C 0.064243 6 C -0.055456 10 C -0.182716 11 C 0.197088 15 O -0.645451 16 S 1.191537 17 O -0.621900 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4336 Y= 1.3980 Z= 2.4958 Tot= 2.8933 N-N= 3.410628049371D+02 E-N=-6.107058190303D+02 KE=-3.438851417952D+01 1|1| IMPERIAL COLLEGE-CHWS-272|FTS|RPM6|ZDO|C8H8O2S1|HJT14|06-Dec-2016 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine||optimisation of 42 cycloaddition TS using sem||0,1|C,2.543 1509381,-1.1098683369,0.2763490853|C,1.4712591774,-1.387489837,-0.5029 851559|C,0.5083966447,-0.354615823,-0.876305455|C,0.7387576529,0.99734 66057,-0.3746297088|C,1.8965762966,1.2231762137,0.4850452135|C,2.76373 58094,0.2282458431,0.7855966517|H,-0.8437607632,-1.7058348416,-1.85343 86568|H,3.2656693151,-1.879924008,0.5471392512|H,1.290132231,-2.393324 4885,-0.8807668719|C,-0.6435169453,-0.6864865684,-1.5483416248|C,-0.17 87922564,1.9917376635,-0.5794565459|H,2.0386392728,2.2343190747,0.8675 618848|H,3.635517992,0.3961939356,1.4141953253|H,-0.9271723748,1.97408 51375,-1.3642115847|O,-1.803142228,1.0788418304,0.3953673833|S,-2.0609 229511,-0.3438407562,0.2636440319|O,-1.7928338016,-1.4198382468,1.1600 151765|H,-0.1393460051,2.9328873746,-0.0445016862|H,-1.2239900044,0.03 57472275,-2.1103817135||Version=EM64W-G09RevD.01|State=1-A|HF=-0.00540 83|RMSD=9.377e-009|RMSF=2.449e-006|Dipole=0.167075,0.5329294,-0.991882 6|PG=C01 [X(C8H8O2S1)]||@ FIREWORKS ENDED AND SPECTATORS GONE AWAY.... AH, HOW VAST AND DARK SHIKI Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 06 16:44:29 2016. 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: "\\icnas2.cc.ic.ac.uk\hjt14\Desktop\Year 3\Year 3 lab\Computational Lab - Transition State\TS Tutorial\method3\42cycloaddition_TS_opt_fre_sem.chk" --------------------------------------------- optimisation of 42 cycloaddition TS using sem --------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.5431509381,-1.1098683369,0.2763490853 C,0,1.4712591774,-1.387489837,-0.5029851559 C,0,0.5083966447,-0.354615823,-0.876305455 C,0,0.7387576529,0.9973466057,-0.3746297088 C,0,1.8965762966,1.2231762137,0.4850452135 C,0,2.7637358094,0.2282458431,0.7855966517 H,0,-0.8437607632,-1.7058348416,-1.8534386568 H,0,3.2656693151,-1.879924008,0.5471392512 H,0,1.290132231,-2.3933244885,-0.8807668719 C,0,-0.6435169453,-0.6864865684,-1.5483416248 C,0,-0.1787922564,1.9917376635,-0.5794565459 H,0,2.0386392728,2.2343190747,0.8675618848 H,0,3.635517992,0.3961939356,1.4141953253 H,0,-0.9271723748,1.9740851375,-1.3642115847 O,0,-1.803142228,1.0788418304,0.3953673833 S,0,-2.0609229511,-0.3438407562,0.2636440319 O,0,-1.7928338016,-1.4198382468,1.1600151765 H,0,-0.1393460051,2.9328873746,-0.0445016862 H,0,-1.2239900044,0.0357472275,-2.1103817135 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4486 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4606 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0896 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4603 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3743 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4597 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3685 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3536 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0904 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0878 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0827 calculate D2E/DX2 analytically ! ! R14 R(10,19) 1.0837 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0845 calculate D2E/DX2 analytically ! ! R16 R(11,15) 2.1029 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0833 calculate D2E/DX2 analytically ! ! R18 R(14,15) 2.1598 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4518 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4259 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.815 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.522 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6623 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6003 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3608 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0389 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5739 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4495 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.5861 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.0791 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.0338 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.5029 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.683 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.9642 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3499 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.222 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.8902 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8865 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 121.3438 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 122.7946 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 112.472 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 123.9972 calculate D2E/DX2 analytically ! ! A23 A(4,11,15) 97.6478 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 122.2072 calculate D2E/DX2 analytically ! ! A25 A(14,11,18) 113.3655 calculate D2E/DX2 analytically ! ! A26 A(15,11,18) 100.158 calculate D2E/DX2 analytically ! ! A27 A(11,15,16) 121.365 calculate D2E/DX2 analytically ! ! A28 A(14,15,16) 113.8453 calculate D2E/DX2 analytically ! ! A29 A(15,16,17) 130.4699 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.8437 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.2437 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.4658 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.4468 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0879 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.4895 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.7901 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.2127 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.1765 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -173.1163 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.9073 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 6.9675 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -1.1685 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -174.0877 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 171.6862 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -1.2331 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -2.7024 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) -160.3455 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -175.3542 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) 27.0027 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 1.9553 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) -178.6592 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) 174.9137 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) -5.7008 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -21.5435 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,15) 59.3365 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) 166.4874 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 165.7082 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,15) -113.4117 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -6.2608 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.339 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 179.101 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.3024 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.2577 calculate D2E/DX2 analytically ! ! D35 D(4,11,15,16) -39.9562 calculate D2E/DX2 analytically ! ! D36 D(18,11,15,16) -164.7336 calculate D2E/DX2 analytically ! ! D37 D(11,15,16,17) 102.0812 calculate D2E/DX2 analytically ! ! D38 D(14,15,16,17) 134.3373 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 2.543151 -1.109868 0.276349 2 6 0 1.471259 -1.387490 -0.502985 3 6 0 0.508397 -0.354616 -0.876305 4 6 0 0.738758 0.997347 -0.374630 5 6 0 1.896576 1.223176 0.485045 6 6 0 2.763736 0.228246 0.785597 7 1 0 -0.843761 -1.705835 -1.853439 8 1 0 3.265669 -1.879924 0.547139 9 1 0 1.290132 -2.393324 -0.880767 10 6 0 -0.643517 -0.686487 -1.548342 11 6 0 -0.178792 1.991738 -0.579457 12 1 0 2.038639 2.234319 0.867562 13 1 0 3.635518 0.396194 1.414195 14 1 0 -0.927172 1.974085 -1.364212 15 8 0 -1.803142 1.078842 0.395367 16 16 0 -2.060923 -0.343841 0.263644 17 8 0 -1.792834 -1.419838 1.160015 18 1 0 -0.139346 2.932887 -0.044502 19 1 0 -1.223990 0.035747 -2.110382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354026 0.000000 3 C 2.457487 1.460582 0.000000 4 C 2.849555 2.498095 1.460324 0.000000 5 C 2.429961 2.823593 2.503946 1.459652 0.000000 6 C 1.448634 2.437528 2.861503 2.457270 1.353582 7 H 4.045039 2.698960 2.146838 3.463875 4.642958 8 H 1.090113 2.136624 3.457646 3.938734 3.392271 9 H 2.134533 1.089601 2.183452 3.472296 3.913093 10 C 3.696431 2.460986 1.374291 2.474586 3.772737 11 C 4.214420 3.761342 2.462869 1.368454 2.455811 12 H 3.433315 3.913799 3.476392 2.182392 1.090372 13 H 2.180868 3.397223 3.948290 3.457239 2.138022 14 H 4.923957 4.218337 2.778805 2.169934 3.457914 15 O 4.867739 4.196610 3.002526 2.657215 3.703619 16 S 4.667382 3.762078 2.810872 3.169288 4.262201 17 O 4.435957 3.663457 3.252224 3.821894 4.588339 18 H 4.862367 4.633564 3.452412 2.150899 2.710814 19 H 4.604375 3.445823 2.162520 2.791037 4.228967 6 7 8 9 10 6 C 0.000000 7 H 4.870237 0.000000 8 H 2.180179 4.762405 0.000000 9 H 3.438154 2.443815 2.491032 0.000000 10 C 4.230056 1.082706 4.593155 2.664198 0.000000 11 C 3.692119 3.967021 5.303140 4.634360 2.885757 12 H 2.134669 5.588997 4.305261 5.003199 4.643453 13 H 1.087818 5.929578 2.463592 4.306866 5.315916 14 H 4.614372 3.713235 6.007210 4.921832 2.681978 15 O 4.661777 3.705667 5.871131 4.822116 2.870387 16 S 4.886415 2.796167 5.550901 4.091409 2.325884 17 O 4.859907 3.172292 5.116224 3.823238 3.032149 18 H 4.053644 5.028538 5.925143 5.577749 3.951657 19 H 4.932109 1.801028 5.557810 3.705827 1.083725 11 12 13 14 15 11 C 0.000000 12 H 2.658893 0.000000 13 H 4.590138 2.495503 0.000000 14 H 1.084539 3.720830 5.570227 0.000000 15 O 2.102896 4.039478 5.575217 2.159838 0.000000 16 S 3.115792 4.880372 5.858401 3.050915 1.451836 17 O 4.155688 5.302696 5.729711 4.317384 2.613081 18 H 1.083280 2.462413 4.776213 1.811520 2.529662 19 H 2.694823 4.934229 6.013932 2.098100 2.775291 16 17 18 19 16 S 0.000000 17 O 1.425876 0.000000 18 H 3.811084 4.809481 0.000000 19 H 2.545691 3.624611 3.719910 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 -2.515605 -1.170982 -0.231197 2 6 0 -1.427851 -1.401944 0.541353 3 6 0 -0.489678 -0.335181 0.880694 4 6 0 -0.762747 0.998557 0.352373 5 6 0 -1.935861 1.173636 -0.498353 6 6 0 -2.778605 0.149016 -0.766900 7 1 0 0.909976 -1.627055 1.871120 8 1 0 -3.219630 -1.966263 -0.476601 9 1 0 -1.214903 -2.393853 0.938843 10 6 0 0.678359 -0.620552 1.546222 11 6 0 0.129312 2.021894 0.524644 12 1 0 -2.109960 2.171812 -0.901151 13 1 0 -3.661638 0.279167 -1.388721 14 1 0 0.886603 2.042037 1.300744 15 8 0 1.767199 1.132280 -0.449055 16 16 0 2.065495 -0.279578 -0.289351 17 8 0 1.817141 -1.382069 -1.158810 18 1 0 0.058011 2.949543 -0.030224 19 1 0 1.244967 0.129511 2.085501 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575242 0.8107568 0.6888754 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 341.0628049371 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: "\\icnas2.cc.ic.ac.uk\hjt14\Desktop\Year 3\Year 3 lab\Computational Lab - Transition State\TS Tutorial\method3\42cycloaddition_TS_opt_fre_sem.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) = -0.540825184157E-02 A.U. after 2 cycles NFock= 1 Conv=0.14D-08 -V/T= 0.9998 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=3.02D-01 Max=4.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.74D-02 Max=8.74D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.71D-02 Max=2.46D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.80D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.34D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.81D-04 Max=3.15D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=9.91D-05 Max=9.23D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=3.75D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.28D-06 Max=1.00D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=2.41D-06 Max=2.62D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=6.32D-07 Max=5.57D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.27D-07 Max=9.94D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.43D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.31D-09 Max=4.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 106.48 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 -- -1.16687 -1.09743 -1.08154 -1.01590 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74640 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56409 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43960 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37827 -0.34187 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00814 0.02267 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14093 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16928 0.18169 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21470 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28457 0.29400 Alpha virt. eigenvalues -- 0.30004 0.30519 0.33597 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058293 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243023 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808435 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.141924 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.079274 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.209060 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.826408 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857453 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.838215 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.529633 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.101466 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856484 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 0.846397 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.848866 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.645451 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.808463 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.621900 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852580 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 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.826674 Mulliken charges: 1 1 C -0.058293 2 C -0.243023 3 C 0.191565 4 C -0.141924 5 C -0.079274 6 C -0.209060 7 H 0.173592 8 H 0.142547 9 H 0.161785 10 C -0.529633 11 C -0.101466 12 H 0.143516 13 H 0.153603 14 H 0.151134 15 O -0.645451 16 S 1.191537 17 O -0.621900 18 H 0.147420 19 H 0.173326 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084254 2 C -0.081238 3 C 0.191565 4 C -0.141924 5 C 0.064243 6 C -0.055456 10 C -0.182716 11 C 0.197088 15 O -0.645451 16 S 1.191537 17 O -0.621900 APT charges: 1 1 C 0.092212 2 C -0.377300 3 C 0.421810 4 C -0.389340 5 C 0.002297 6 C -0.388865 7 H 0.226165 8 H 0.172865 9 H 0.181020 10 C -0.820303 11 C 0.035455 12 H 0.161264 13 H 0.194631 14 H 0.133643 15 O -0.518871 16 S 1.084109 17 O -0.584865 18 H 0.187663 19 H 0.186401 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.265077 2 C -0.196281 3 C 0.421810 4 C -0.389340 5 C 0.163561 6 C -0.194234 10 C -0.407737 11 C 0.356761 15 O -0.518871 16 S 1.084109 17 O -0.584865 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4336 Y= 1.3980 Z= 2.4958 Tot= 2.8933 N-N= 3.410628049371D+02 E-N=-6.107058190364D+02 KE=-3.438851417854D+01 Exact polarizability: 132.270 0.511 127.162 18.900 -2.747 59.996 Approx polarizability: 99.481 5.271 124.270 19.023 1.582 50.912 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 --- -333.7053 -1.1794 -0.4187 -0.0144 0.8381 1.0263 Low frequencies --- 2.0270 63.4832 84.1359 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 42.2420873 16.0769302 44.7118367 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 -- -333.7053 63.4832 84.1359 Red. masses -- 7.0661 7.4403 5.2912 Frc consts -- 0.4636 0.0177 0.0221 IR Inten -- 32.7242 1.6158 0.0351 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 -0.12 0.06 0.00 -0.22 0.04 0.20 2 6 0.01 0.02 0.02 -0.03 -0.01 -0.15 -0.20 0.02 0.17 3 6 0.00 0.00 -0.06 -0.03 -0.02 -0.10 -0.06 -0.05 -0.01 4 6 0.03 -0.07 -0.04 -0.06 0.01 -0.02 0.01 -0.06 -0.08 5 6 0.05 -0.01 0.01 -0.16 0.09 0.15 0.06 -0.07 -0.16 6 6 0.00 0.00 0.02 -0.21 0.11 0.18 -0.06 -0.01 -0.01 7 1 0.15 -0.02 -0.25 -0.03 -0.06 -0.15 -0.08 -0.09 -0.04 8 1 0.00 0.01 0.02 -0.13 0.07 -0.01 -0.34 0.10 0.38 9 1 0.00 0.02 0.02 0.04 -0.05 -0.29 -0.30 0.05 0.31 10 6 0.22 -0.01 -0.26 -0.03 -0.04 -0.10 -0.05 -0.08 -0.05 11 6 0.32 -0.17 -0.22 -0.01 -0.02 -0.07 -0.01 -0.06 -0.03 12 1 0.05 0.00 0.02 -0.21 0.12 0.26 0.18 -0.11 -0.32 13 1 0.00 0.04 0.04 -0.30 0.18 0.32 -0.03 -0.01 -0.04 14 1 -0.05 0.00 0.14 0.04 -0.05 -0.12 -0.09 -0.04 0.05 15 8 -0.30 0.10 0.15 -0.08 -0.04 -0.14 0.11 0.04 0.13 16 16 -0.09 0.01 0.13 0.10 0.02 0.04 0.08 0.02 0.00 17 8 -0.03 0.05 0.02 0.42 -0.14 0.16 0.17 0.14 -0.16 18 1 0.44 -0.26 -0.40 -0.04 0.00 -0.04 0.04 -0.06 -0.05 19 1 -0.03 -0.04 0.06 -0.07 -0.06 -0.03 0.01 -0.10 -0.09 4 5 6 A A A Frequencies -- 115.1588 176.7919 224.0318 Red. masses -- 6.5568 8.9255 4.8687 Frc consts -- 0.0512 0.1644 0.1440 IR Inten -- 2.6433 1.3585 19.2495 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 -0.02 0.14 -0.03 -0.08 0.02 -0.03 -0.09 2 6 -0.10 0.03 0.15 0.06 0.08 0.07 -0.04 -0.06 -0.03 3 6 -0.03 -0.02 0.13 -0.03 0.15 0.10 -0.07 -0.05 0.12 4 6 0.03 -0.01 0.13 -0.08 0.11 0.06 0.07 -0.07 -0.01 5 6 0.16 0.01 -0.05 -0.11 0.05 0.09 0.02 -0.01 0.08 6 6 0.19 0.02 -0.17 0.03 -0.04 -0.02 -0.02 0.03 0.06 7 1 -0.02 -0.10 0.00 -0.04 0.19 0.19 -0.21 -0.01 0.37 8 1 -0.01 0.08 -0.03 0.27 -0.11 -0.19 0.08 -0.03 -0.24 9 1 -0.25 0.06 0.29 0.09 0.10 0.12 -0.03 -0.08 -0.09 10 6 -0.02 -0.08 0.06 -0.01 0.16 0.08 -0.20 -0.03 0.31 11 6 0.04 -0.03 0.19 -0.03 0.11 -0.09 0.20 -0.15 -0.20 12 1 0.25 0.00 -0.11 -0.24 0.07 0.18 0.00 0.03 0.16 13 1 0.32 0.01 -0.36 0.04 -0.10 -0.05 -0.08 0.10 0.16 14 1 0.02 -0.08 0.20 -0.03 0.19 -0.09 0.15 -0.06 -0.15 15 8 -0.28 0.01 -0.18 -0.10 -0.16 0.18 0.05 0.06 -0.11 16 16 -0.08 0.07 -0.10 -0.10 -0.18 0.03 -0.02 0.06 -0.01 17 8 0.21 -0.10 0.04 0.31 0.05 -0.38 0.01 0.11 -0.06 18 1 0.06 0.00 0.23 -0.01 0.03 -0.22 0.27 -0.22 -0.34 19 1 0.08 -0.12 0.01 0.01 0.20 0.00 -0.14 -0.01 0.19 7 8 9 A A A Frequencies -- 242.7079 295.1965 304.7446 Red. masses -- 3.9087 14.1855 9.0937 Frc consts -- 0.1357 0.7283 0.4976 IR Inten -- 0.1963 60.1757 71.0903 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.12 0.04 -0.06 -0.06 0.01 -0.03 0.02 2 6 -0.15 0.05 0.16 -0.02 0.00 0.04 -0.01 -0.01 0.05 3 6 -0.09 0.02 0.09 -0.04 0.04 0.02 0.04 -0.02 -0.04 4 6 -0.10 0.02 0.11 0.01 0.01 -0.04 0.06 0.02 0.03 5 6 -0.14 0.04 0.16 -0.05 -0.01 0.05 0.01 -0.01 0.07 6 6 0.04 -0.04 -0.13 -0.02 -0.04 0.03 0.07 -0.04 -0.02 7 1 0.05 -0.07 -0.24 -0.01 0.00 -0.07 0.02 -0.27 -0.36 8 1 0.12 -0.07 -0.25 0.12 -0.09 -0.15 -0.03 -0.01 0.07 9 1 -0.28 0.10 0.37 -0.02 0.03 0.10 -0.06 0.02 0.14 10 6 0.04 -0.04 -0.13 -0.03 0.01 -0.03 0.08 -0.18 -0.16 11 6 0.02 -0.04 -0.09 0.09 -0.02 -0.09 -0.04 0.09 -0.04 12 1 -0.27 0.09 0.36 -0.15 0.01 0.15 -0.04 0.00 0.11 13 1 0.14 -0.07 -0.27 -0.07 -0.02 0.11 0.12 -0.04 -0.09 14 1 0.07 -0.01 -0.14 -0.09 0.07 0.09 0.18 0.11 -0.26 15 8 0.08 0.01 -0.03 0.27 0.22 0.48 0.34 0.09 -0.25 16 16 0.12 0.01 -0.01 -0.21 0.09 -0.32 -0.31 0.01 0.18 17 8 -0.06 0.01 0.03 0.15 -0.34 0.22 0.12 0.06 -0.02 18 1 0.04 -0.09 -0.18 0.20 -0.09 -0.21 -0.22 0.11 0.02 19 1 0.07 -0.08 -0.11 0.10 0.00 -0.15 0.05 -0.33 0.09 10 11 12 A A A Frequencies -- 348.7948 420.3215 434.7412 Red. masses -- 2.7519 2.6373 2.5784 Frc consts -- 0.1973 0.2745 0.2871 IR Inten -- 15.2882 2.7078 9.3373 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.01 0.07 -0.10 -0.03 -0.09 -0.01 0.15 2 6 -0.03 -0.03 0.01 0.03 0.06 0.06 0.10 -0.02 -0.13 3 6 -0.06 -0.01 -0.04 -0.06 0.15 -0.01 -0.03 0.07 -0.03 4 6 -0.05 -0.01 -0.03 0.01 0.13 -0.09 -0.09 0.11 0.12 5 6 -0.05 0.01 -0.01 -0.03 -0.02 -0.09 -0.06 0.01 0.05 6 6 -0.02 -0.02 -0.01 -0.04 -0.07 0.10 0.08 -0.08 -0.10 7 1 0.17 0.34 0.15 -0.32 -0.22 -0.22 -0.11 -0.07 -0.12 8 1 -0.02 -0.02 -0.02 0.22 -0.19 -0.15 -0.26 0.05 0.46 9 1 -0.03 -0.01 0.04 0.12 0.10 0.12 0.26 -0.04 -0.27 10 6 0.02 0.24 -0.05 -0.11 -0.11 -0.05 -0.08 -0.02 0.02 11 6 0.10 -0.17 0.16 0.11 0.02 0.09 0.10 -0.02 -0.02 12 1 -0.06 0.01 0.01 -0.10 -0.07 -0.17 -0.07 -0.03 -0.02 13 1 -0.02 -0.04 -0.02 -0.16 -0.09 0.26 0.29 -0.19 -0.41 14 1 0.04 -0.44 0.24 0.01 -0.21 0.20 0.11 -0.07 -0.03 15 8 0.09 0.02 -0.07 -0.02 -0.01 -0.03 0.01 0.01 0.01 16 16 -0.03 -0.01 0.02 0.02 0.00 0.01 0.01 0.00 -0.01 17 8 0.03 0.00 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 18 1 0.29 -0.05 0.34 0.32 0.10 0.21 0.21 -0.04 -0.08 19 1 -0.12 0.43 -0.14 0.06 -0.33 0.07 -0.09 -0.11 0.14 13 14 15 A A A Frequencies -- 448.0625 490.1060 558.0299 Red. masses -- 2.8208 4.8934 6.7869 Frc consts -- 0.3337 0.6925 1.2452 IR Inten -- 6.1157 0.6702 1.6890 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 0.11 0.18 0.05 -0.24 -0.08 -0.14 2 6 0.02 -0.01 -0.06 0.13 0.16 0.02 -0.11 0.30 -0.15 3 6 -0.12 0.03 0.21 0.16 0.04 0.11 0.14 0.07 0.05 4 6 -0.11 0.01 0.19 -0.15 -0.10 -0.08 0.15 0.04 0.07 5 6 0.09 -0.05 -0.12 -0.17 0.04 -0.10 0.02 -0.34 0.11 6 6 -0.07 0.04 0.07 -0.16 0.05 -0.14 -0.22 -0.12 -0.12 7 1 0.17 0.00 -0.23 -0.02 -0.21 -0.01 0.11 0.03 0.13 8 1 0.13 -0.04 -0.23 0.16 0.07 0.18 -0.10 -0.23 0.00 9 1 0.19 -0.09 -0.37 0.05 0.11 -0.03 -0.13 0.30 -0.09 10 6 0.06 0.03 -0.07 0.13 -0.12 0.13 0.14 0.03 0.10 11 6 -0.03 -0.02 -0.02 -0.07 -0.21 0.00 0.12 0.10 0.07 12 1 0.36 -0.14 -0.46 -0.10 0.08 -0.02 0.01 -0.31 0.13 13 1 -0.09 0.07 0.10 -0.16 -0.12 -0.15 -0.17 0.14 -0.13 14 1 -0.08 0.11 0.02 -0.14 -0.40 0.09 0.13 0.12 0.07 15 8 0.06 0.01 -0.03 0.03 0.01 -0.01 0.00 0.00 -0.01 16 16 0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 17 8 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 18 1 0.07 -0.16 -0.26 0.12 -0.15 0.09 0.07 0.11 0.10 19 1 0.04 0.01 -0.02 0.27 -0.30 0.23 0.14 0.03 0.10 16 17 18 A A A Frequencies -- 702.9119 711.1001 747.8267 Red. masses -- 1.1929 2.2600 1.1284 Frc consts -- 0.3473 0.6733 0.3718 IR Inten -- 23.6180 0.2201 5.8779 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.04 0.01 0.05 0.00 0.00 0.01 2 6 0.01 -0.01 -0.02 0.00 -0.01 -0.01 -0.01 0.00 0.01 3 6 -0.02 0.01 0.04 -0.12 0.04 0.20 0.03 -0.01 -0.05 4 6 0.03 -0.02 -0.05 0.12 -0.05 -0.17 -0.03 0.02 0.04 5 6 0.01 0.00 0.01 -0.02 0.01 0.03 -0.01 0.01 0.01 6 6 0.03 -0.01 -0.02 0.02 -0.01 -0.04 -0.01 0.00 0.01 7 1 0.06 -0.02 -0.11 -0.10 0.02 0.10 -0.35 0.08 0.59 8 1 -0.10 0.04 0.13 0.04 -0.02 -0.08 0.06 -0.03 -0.09 9 1 -0.01 0.00 0.00 0.32 -0.15 -0.53 0.05 -0.02 -0.07 10 6 0.00 0.01 0.00 0.02 -0.01 -0.06 0.01 -0.05 -0.03 11 6 -0.04 0.04 0.05 0.00 0.02 0.00 0.00 0.00 0.01 12 1 -0.17 0.08 0.27 -0.13 0.06 0.21 0.06 -0.03 -0.11 13 1 -0.05 0.04 0.10 0.12 -0.04 -0.18 0.06 -0.03 -0.10 14 1 -0.46 0.23 0.45 0.09 -0.10 -0.08 -0.12 0.07 0.12 15 8 0.02 0.00 -0.03 -0.01 -0.01 0.01 0.01 0.01 -0.01 16 16 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.01 17 8 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 0.01 0.01 18 1 0.36 -0.21 -0.41 -0.17 0.17 0.29 0.15 -0.09 -0.18 19 1 -0.03 -0.01 0.06 0.28 -0.02 -0.30 0.35 0.04 -0.49 19 20 21 A A A Frequencies -- 812.5987 821.9268 853.9938 Red. masses -- 1.2638 5.8128 2.9230 Frc consts -- 0.4917 2.3137 1.2560 IR Inten -- 41.4945 3.1833 32.7079 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.04 -0.22 -0.26 -0.08 0.03 0.03 0.01 2 6 -0.03 0.01 0.05 -0.10 0.17 -0.12 0.05 0.16 0.00 3 6 0.03 -0.01 -0.05 0.10 0.05 0.06 -0.06 0.10 -0.07 4 6 0.02 -0.01 -0.05 -0.10 -0.03 -0.05 -0.01 -0.14 0.01 5 6 -0.04 0.02 0.05 0.02 0.23 -0.06 0.10 -0.08 0.08 6 6 -0.03 0.01 0.05 0.28 -0.04 0.20 0.06 -0.01 0.03 7 1 0.11 -0.02 -0.13 0.04 -0.05 0.02 -0.55 -0.02 0.03 8 1 0.27 -0.12 -0.43 -0.28 -0.16 -0.11 0.10 -0.05 0.08 9 1 0.13 -0.05 -0.20 0.01 0.23 0.01 0.17 0.18 0.00 10 6 0.00 0.00 0.03 0.14 0.00 0.09 -0.10 0.07 -0.07 11 6 -0.01 0.02 0.01 -0.11 -0.11 -0.05 -0.07 -0.13 0.01 12 1 0.17 -0.07 -0.26 -0.10 0.16 -0.13 0.15 -0.03 0.18 13 1 0.33 -0.13 -0.48 0.26 0.07 0.19 0.06 0.13 0.06 14 1 -0.16 0.05 0.15 -0.13 -0.29 -0.03 -0.12 0.15 0.03 15 8 0.00 0.02 -0.01 0.00 -0.01 0.01 0.00 0.13 -0.02 16 16 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 -0.03 0.01 17 8 0.00 -0.02 -0.01 0.00 0.01 0.00 -0.01 -0.08 -0.05 18 1 0.09 -0.02 -0.06 -0.02 -0.05 0.05 -0.52 -0.14 0.02 19 1 -0.20 0.00 0.24 0.30 -0.15 0.12 -0.11 -0.12 0.17 22 23 24 A A A Frequencies -- 894.0647 898.2536 948.7424 Red. masses -- 2.8813 1.9727 1.5130 Frc consts -- 1.3570 0.9378 0.8024 IR Inten -- 59.5968 43.7786 4.0248 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.02 0.03 -0.02 -0.07 -0.04 -0.02 0.02 2 6 -0.07 -0.05 0.08 0.04 -0.08 -0.08 -0.01 -0.08 -0.02 3 6 0.03 -0.04 -0.01 -0.04 0.01 0.09 0.02 0.02 0.00 4 6 -0.04 0.06 0.05 0.03 0.00 -0.05 0.02 -0.01 0.00 5 6 -0.02 0.05 -0.11 -0.06 0.03 0.05 -0.03 0.04 -0.08 6 6 0.02 -0.02 -0.07 -0.05 0.02 0.05 -0.05 0.02 0.00 7 1 0.03 0.02 0.30 -0.09 -0.01 0.10 -0.28 -0.07 -0.16 8 1 0.03 -0.02 -0.17 -0.26 0.12 0.30 0.03 -0.02 -0.17 9 1 0.19 -0.19 -0.42 -0.35 0.06 0.46 -0.10 -0.04 0.11 10 6 0.07 -0.05 0.05 0.04 0.00 0.01 0.04 0.09 0.02 11 6 0.05 0.06 0.00 0.01 0.05 -0.01 0.07 -0.04 0.09 12 1 -0.31 0.12 0.20 0.23 -0.10 -0.41 -0.16 0.09 0.12 13 1 -0.26 0.00 0.33 0.15 -0.08 -0.25 0.04 -0.12 -0.15 14 1 0.01 0.10 0.04 -0.10 0.00 0.11 0.22 0.48 -0.12 15 8 -0.01 0.21 -0.02 -0.01 0.12 -0.02 0.00 -0.01 0.00 16 16 0.04 -0.04 0.03 0.02 -0.03 0.02 0.00 0.00 0.00 17 8 -0.02 -0.13 -0.09 -0.01 -0.07 -0.05 0.00 0.00 0.00 18 1 -0.08 0.15 0.16 -0.01 0.14 0.15 -0.32 -0.21 -0.22 19 1 -0.20 0.02 0.25 0.10 -0.07 0.04 0.34 -0.27 0.13 25 26 27 A A A Frequencies -- 958.9973 962.0451 985.2738 Red. masses -- 1.5530 1.5214 1.6856 Frc consts -- 0.8415 0.8296 0.9641 IR Inten -- 3.9145 2.9366 2.9922 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 -0.04 0.04 0.05 0.08 -0.03 -0.13 2 6 0.05 0.09 -0.06 0.03 -0.05 -0.06 -0.06 0.01 0.09 3 6 -0.03 -0.01 0.04 0.00 0.00 0.00 0.01 0.00 -0.02 4 6 0.02 0.00 0.00 -0.04 0.02 0.03 -0.01 0.01 0.02 5 6 0.00 0.03 -0.08 0.10 -0.07 -0.06 0.05 -0.02 -0.06 6 6 -0.02 -0.01 0.06 -0.03 0.02 0.05 -0.07 0.03 0.11 7 1 0.39 0.10 0.21 -0.10 -0.02 -0.04 -0.07 -0.01 0.02 8 1 0.13 -0.11 0.03 0.17 -0.03 -0.33 -0.36 0.16 0.51 9 1 -0.06 0.16 0.22 -0.22 0.03 0.27 0.21 -0.10 -0.34 10 6 -0.03 -0.12 -0.02 0.00 0.02 0.01 0.01 0.01 0.00 11 6 0.03 -0.03 0.05 -0.04 0.03 -0.07 -0.01 0.00 -0.01 12 1 -0.23 0.09 0.17 -0.25 0.10 0.49 -0.16 0.07 0.25 13 1 0.14 -0.19 -0.22 0.19 0.03 -0.25 0.27 -0.09 -0.41 14 1 0.14 0.24 -0.09 -0.10 -0.36 0.03 0.00 -0.05 -0.01 15 8 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 17 8 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 18 1 -0.19 -0.11 -0.11 0.22 0.16 0.17 0.03 0.01 0.01 19 1 -0.37 0.34 -0.22 0.13 -0.08 0.00 -0.01 -0.04 0.08 28 29 30 A A A Frequencies -- 1037.4637 1054.7893 1106.2016 Red. masses -- 1.3557 1.2913 1.7957 Frc consts -- 0.8597 0.8465 1.2946 IR Inten -- 112.2518 6.1908 5.2007 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.04 0.16 -0.02 2 6 0.01 -0.02 -0.01 0.00 0.00 0.00 -0.03 0.05 -0.03 3 6 -0.03 0.01 0.04 0.00 0.00 0.01 -0.01 -0.04 0.00 4 6 0.00 0.00 0.00 0.02 -0.01 -0.04 -0.02 0.02 -0.02 5 6 0.00 0.01 -0.01 0.01 -0.01 0.01 -0.01 -0.06 0.01 6 6 0.00 0.00 0.00 0.01 0.00 0.00 0.10 -0.11 0.09 7 1 -0.39 0.06 0.52 -0.08 0.00 0.05 -0.05 -0.02 -0.04 8 1 0.00 0.01 -0.04 0.00 0.00 0.00 -0.07 0.27 -0.12 9 1 -0.07 0.00 0.07 0.00 0.00 -0.01 -0.50 -0.15 -0.30 10 6 0.09 -0.01 -0.08 0.01 0.01 -0.02 0.00 0.02 0.00 11 6 0.00 0.02 0.00 -0.09 0.03 0.08 0.01 -0.01 0.01 12 1 -0.02 0.01 0.00 0.04 -0.02 -0.02 -0.46 -0.25 -0.25 13 1 -0.01 -0.01 0.01 0.01 0.04 0.01 0.03 -0.32 0.11 14 1 -0.02 0.01 0.03 0.50 -0.29 -0.47 0.02 0.05 0.00 15 8 0.02 -0.07 0.00 -0.02 0.04 0.01 0.00 0.00 0.00 16 16 0.00 0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 17 8 0.01 0.04 0.03 -0.01 -0.04 -0.03 0.00 0.00 0.00 18 1 -0.01 0.03 0.03 0.43 -0.23 -0.41 -0.05 -0.02 -0.02 19 1 -0.46 -0.05 0.56 -0.05 -0.01 0.08 0.05 -0.03 0.00 31 32 33 A A A Frequencies -- 1167.2174 1185.7373 1194.5104 Red. masses -- 1.3588 13.4961 1.0618 Frc consts -- 1.0907 11.1799 0.8926 IR Inten -- 6.2857 185.3852 2.8598 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 -0.06 0.02 0.01 -0.01 0.00 0.02 0.00 0.01 3 6 0.02 0.08 0.00 0.01 0.01 0.01 -0.01 -0.04 0.00 4 6 -0.05 0.05 -0.06 0.00 0.05 0.00 -0.02 0.03 -0.02 5 6 0.01 -0.07 0.03 0.00 -0.03 0.01 0.01 0.01 0.00 6 6 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 7 1 0.18 0.03 0.09 -0.01 0.03 0.13 -0.02 -0.01 -0.01 8 1 -0.31 0.38 -0.31 -0.06 0.08 -0.05 0.34 -0.41 0.34 9 1 0.28 0.06 0.16 0.05 0.03 0.07 -0.24 -0.12 -0.12 10 6 0.01 -0.05 0.01 0.00 -0.01 -0.03 0.00 0.01 0.00 11 6 0.00 -0.04 0.02 0.04 -0.07 -0.04 0.01 0.00 0.01 12 1 -0.27 -0.17 -0.14 -0.22 -0.11 -0.12 -0.25 -0.09 -0.15 13 1 0.13 0.54 -0.06 0.07 0.31 -0.04 0.14 0.62 -0.08 14 1 0.02 0.05 -0.02 -0.21 0.15 0.18 0.01 0.04 0.00 15 8 0.00 0.01 0.00 0.06 -0.34 0.05 0.00 0.00 0.00 16 16 0.00 -0.01 -0.01 0.01 0.40 0.16 0.00 -0.01 0.00 17 8 0.00 0.02 0.01 -0.10 -0.45 -0.35 0.00 0.01 0.01 18 1 -0.16 -0.09 -0.07 -0.16 0.01 0.11 -0.03 -0.01 -0.01 19 1 -0.05 0.04 -0.02 0.01 0.01 -0.04 0.03 -0.03 0.02 34 35 36 A A A Frequencies -- 1272.7814 1307.3466 1322.7578 Red. masses -- 1.3230 1.1621 1.1883 Frc consts -- 1.2628 1.1702 1.2250 IR Inten -- 1.4719 20.4058 25.6538 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.01 -0.01 0.04 -0.01 0.01 0.02 0.00 2 6 -0.01 0.03 -0.01 -0.03 -0.03 -0.01 0.01 0.04 0.00 3 6 -0.04 -0.10 0.00 -0.04 0.02 -0.03 -0.03 -0.06 -0.01 4 6 0.06 -0.05 0.06 -0.03 0.04 -0.03 -0.04 -0.03 -0.02 5 6 0.00 0.03 -0.01 0.04 -0.02 0.03 -0.03 -0.01 -0.02 6 6 -0.01 0.02 -0.01 0.01 0.01 0.01 0.01 -0.05 0.02 7 1 -0.07 0.00 -0.02 0.52 0.24 0.34 0.14 0.08 0.10 8 1 0.05 -0.04 0.04 0.14 -0.15 0.13 -0.05 0.10 -0.06 9 1 0.57 0.27 0.30 0.07 0.03 0.04 0.08 0.06 0.04 10 6 -0.01 0.03 -0.01 -0.02 0.00 -0.01 -0.02 0.01 -0.01 11 6 -0.01 0.03 -0.02 0.00 0.00 0.01 -0.02 -0.02 0.00 12 1 -0.54 -0.19 -0.31 0.08 0.00 0.05 0.20 0.07 0.11 13 1 -0.03 -0.08 0.00 -0.03 -0.19 0.03 0.07 0.20 -0.01 14 1 -0.01 -0.08 0.01 -0.03 -0.14 0.03 0.12 0.58 -0.16 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.10 0.05 0.03 -0.18 -0.08 -0.12 0.47 0.22 0.32 19 1 0.09 -0.11 0.05 0.30 -0.44 0.26 0.13 -0.20 0.10 37 38 39 A A A Frequencies -- 1359.2646 1382.5832 1446.7358 Red. masses -- 1.8926 1.9372 6.5338 Frc consts -- 2.0603 2.1818 8.0574 IR Inten -- 5.7081 10.9883 22.7745 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.06 -0.04 -0.01 0.13 -0.04 0.00 0.18 -0.05 2 6 -0.08 -0.10 -0.02 -0.05 -0.02 -0.03 -0.17 -0.18 -0.06 3 6 0.04 0.09 0.01 -0.04 -0.09 0.01 0.11 0.36 -0.02 4 6 -0.08 0.04 -0.07 -0.06 0.06 -0.05 0.23 -0.24 0.22 5 6 0.09 -0.04 0.07 -0.05 -0.03 -0.03 -0.20 0.03 -0.15 6 6 0.03 0.07 0.00 0.04 -0.13 0.06 0.06 -0.16 0.08 7 1 -0.14 -0.11 -0.10 -0.23 -0.15 -0.15 0.23 0.12 0.10 8 1 0.25 -0.31 0.25 0.13 -0.06 0.10 0.26 -0.20 0.23 9 1 0.20 0.04 0.12 0.42 0.20 0.22 0.05 -0.02 0.04 10 6 0.06 -0.03 0.04 0.07 0.00 0.05 -0.05 -0.03 -0.03 11 6 -0.04 -0.07 0.00 0.06 0.06 0.02 -0.05 0.00 -0.03 12 1 -0.13 -0.11 -0.05 0.46 0.17 0.25 0.01 0.05 0.00 13 1 -0.08 -0.42 0.06 0.09 0.17 0.01 0.15 0.39 -0.01 14 1 0.06 0.42 -0.13 0.00 -0.18 0.07 -0.02 -0.11 0.01 15 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.24 0.08 0.20 -0.26 -0.08 -0.18 0.22 0.05 0.11 19 1 -0.15 0.24 -0.11 -0.04 0.16 -0.09 -0.06 0.04 -0.02 40 41 42 A A A Frequencies -- 1575.1886 1650.0821 1661.8216 Red. masses -- 8.4131 9.6650 9.8386 Frc consts -- 12.2991 15.5047 16.0085 IR Inten -- 116.1957 76.1849 9.7681 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.02 0.06 -0.13 0.04 -0.10 -0.31 0.18 -0.25 2 6 -0.16 0.00 -0.10 0.06 -0.05 0.06 0.31 -0.07 0.22 3 6 0.34 -0.20 0.24 0.43 -0.04 0.24 0.08 -0.02 0.04 4 6 0.21 0.38 0.00 -0.35 -0.30 -0.11 0.15 0.17 0.03 5 6 -0.14 -0.11 -0.05 0.04 0.00 0.02 0.24 0.29 0.08 6 6 0.07 0.08 0.02 0.04 0.02 0.02 -0.21 -0.40 -0.03 7 1 -0.13 0.13 0.02 0.01 0.19 0.00 0.00 0.04 0.00 8 1 0.08 -0.02 0.05 -0.01 -0.10 0.02 -0.18 -0.03 -0.11 9 1 0.21 0.13 0.09 0.11 -0.01 0.06 0.05 -0.15 0.07 10 6 -0.21 0.10 -0.21 -0.32 0.07 -0.20 -0.08 0.01 -0.05 11 6 -0.13 -0.25 -0.05 0.23 0.27 0.06 -0.14 -0.16 -0.04 12 1 0.19 0.03 0.11 -0.07 -0.03 -0.03 0.03 0.19 -0.05 13 1 0.07 0.08 0.01 0.00 -0.11 0.04 -0.17 -0.10 -0.09 14 1 -0.21 0.06 0.01 0.18 -0.04 0.10 -0.11 0.02 -0.07 15 8 -0.04 0.06 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 16 16 0.00 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 -0.08 -0.16 0.05 -0.07 0.14 -0.12 0.01 -0.08 0.06 19 1 -0.16 -0.15 0.15 -0.15 -0.15 -0.03 -0.05 -0.04 -0.02 43 44 45 A A A Frequencies -- 1735.5389 2708.0618 2717.0922 Red. masses -- 9.6086 1.0961 1.0949 Frc consts -- 17.0521 4.7360 4.7625 IR Inten -- 37.1749 39.7835 50.7811 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 -0.07 0.24 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.37 0.01 -0.24 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.09 0.03 0.05 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.09 -0.04 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.32 0.29 0.13 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.27 -0.32 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.02 0.00 0.00 -0.01 0.00 -0.16 0.53 -0.20 8 1 -0.02 0.26 -0.08 0.00 0.00 0.00 0.01 0.02 0.00 9 1 0.04 0.18 -0.03 0.00 0.01 0.00 0.01 -0.06 0.02 10 6 -0.02 0.01 -0.02 0.00 0.00 0.00 -0.02 -0.08 -0.02 11 6 0.01 0.02 0.00 -0.05 0.04 -0.07 0.00 0.00 0.00 12 1 -0.10 0.13 -0.10 -0.01 0.05 -0.02 0.00 -0.01 0.00 13 1 -0.08 0.22 -0.12 0.01 0.00 0.01 0.00 0.00 0.00 14 1 0.01 0.01 -0.02 0.56 0.06 0.56 0.01 0.00 0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.02 -0.01 0.01 -0.53 0.29 0.00 0.00 0.00 19 1 -0.01 0.01 0.01 0.00 -0.01 0.00 0.44 0.52 0.42 46 47 48 A A A Frequencies -- 2744.2746 2747.3623 2756.1454 Red. masses -- 1.0702 1.0698 1.0723 Frc consts -- 4.7484 4.7575 4.7992 IR Inten -- 59.8511 53.2072 80.5824 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.01 -0.03 -0.03 -0.01 -0.02 -0.03 0.00 2 6 0.01 -0.03 0.01 -0.01 0.02 -0.01 0.01 -0.05 0.02 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 -0.04 0.01 0.01 -0.05 0.02 0.00 -0.01 0.00 6 6 -0.02 0.00 -0.02 -0.01 -0.01 0.00 0.03 0.00 0.02 7 1 -0.01 0.03 -0.01 0.00 0.00 0.00 0.02 -0.08 0.02 8 1 -0.37 -0.41 -0.13 0.38 0.43 0.13 0.25 0.28 0.09 9 1 -0.08 0.37 -0.15 0.07 -0.32 0.13 -0.15 0.69 -0.28 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 -0.09 0.55 -0.22 -0.11 0.65 -0.26 -0.02 0.13 -0.05 13 1 0.30 -0.04 0.21 0.12 -0.02 0.08 -0.38 0.05 -0.27 14 1 -0.03 0.00 -0.03 -0.04 0.00 -0.04 -0.04 0.00 -0.04 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.06 0.03 19 1 0.02 0.02 0.02 -0.02 -0.02 -0.02 0.06 0.08 0.06 49 50 51 A A A Frequencies -- 2761.7754 2765.5185 2775.8961 Red. masses -- 1.0581 1.0733 1.0533 Frc consts -- 4.7549 4.8366 4.7822 IR Inten -- 212.2767 203.2148 125.3652 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.02 -0.02 -0.01 -0.01 -0.01 0.00 2 6 0.00 0.01 -0.01 0.01 -0.02 0.01 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 -0.01 0.00 -0.01 0.02 -0.01 0.00 0.01 0.00 6 6 0.02 0.00 0.01 -0.05 0.00 -0.03 -0.01 0.00 -0.01 7 1 0.02 -0.08 0.03 0.05 -0.21 0.07 -0.17 0.70 -0.23 8 1 -0.14 -0.16 -0.05 0.21 0.23 0.07 0.08 0.09 0.03 9 1 0.04 -0.17 0.07 -0.05 0.22 -0.09 -0.03 0.15 -0.06 10 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.04 -0.02 0.04 11 6 0.03 0.05 0.00 0.01 0.02 0.00 0.01 0.01 0.00 12 1 -0.01 0.07 -0.03 0.05 -0.29 0.12 0.01 -0.08 0.03 13 1 -0.22 0.03 -0.16 0.59 -0.08 0.41 0.10 -0.01 0.07 14 1 -0.38 -0.01 -0.40 -0.15 0.00 -0.15 -0.09 0.00 -0.10 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.04 -0.61 0.36 0.02 -0.24 0.14 0.01 -0.15 0.09 19 1 0.03 0.04 0.03 0.10 0.13 0.09 -0.29 -0.39 -0.27 ------------------- - 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 16 and mass 31.97207 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1088.817432225.995862619.83675 X 0.99948 0.01443 0.02897 Y -0.01347 0.99936 -0.03328 Z -0.02943 0.03287 0.99903 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07955 0.03891 0.03306 Rotational constants (GHZ): 1.65752 0.81076 0.68888 1 imaginary frequencies ignored. Zero-point vibrational energy 346559.3 (Joules/Mol) 82.82966 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.34 121.05 165.69 254.36 322.33 (Kelvin) 349.20 424.72 438.46 501.84 604.75 625.49 644.66 705.15 802.88 1011.33 1023.11 1075.95 1169.15 1182.57 1228.71 1286.36 1292.38 1365.03 1379.78 1384.17 1417.59 1492.68 1517.60 1591.58 1679.36 1706.01 1718.63 1831.25 1880.98 1903.15 1955.68 1989.23 2081.53 2266.34 2374.10 2390.99 2497.05 3896.29 3909.28 3948.39 3952.84 3965.47 3973.57 3978.96 3993.89 Zero-point correction= 0.131997 (Hartree/Particle) Thermal correction to Energy= 0.142191 Thermal correction to Enthalpy= 0.143136 Thermal correction to Gibbs Free Energy= 0.095968 Sum of electronic and zero-point Energies= 0.126589 Sum of electronic and thermal Energies= 0.136783 Sum of electronic and thermal Enthalpies= 0.137727 Sum of electronic and thermal Free Energies= 0.090560 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.226 38.187 99.272 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.230 Vibrational 87.449 32.225 27.777 Vibration 1 0.597 1.972 4.346 Vibration 2 0.601 1.960 3.792 Vibration 3 0.608 1.937 3.180 Vibration 4 0.628 1.871 2.362 Vibration 5 0.649 1.804 1.926 Vibration 6 0.659 1.775 1.783 Vibration 7 0.689 1.683 1.444 Vibration 8 0.696 1.665 1.391 Vibration 9 0.726 1.578 1.172 Vibration 10 0.783 1.426 0.891 Vibration 11 0.795 1.395 0.843 Vibration 12 0.807 1.365 0.802 Vibration 13 0.846 1.272 0.683 Vibration 14 0.914 1.122 0.528 Q Log10(Q) Ln(Q) Total Bot 0.720769D-44 -44.142204 -101.641181 Total V=0 0.373494D+17 16.572284 38.159093 Vib (Bot) 0.933380D-58 -58.029941 -133.618878 Vib (Bot) 1 0.325152D+01 0.512086 1.179121 Vib (Bot) 2 0.244614D+01 0.388482 0.894512 Vib (Bot) 3 0.177652D+01 0.249571 0.574658 Vib (Bot) 4 0.113733D+01 0.055888 0.128686 Vib (Bot) 5 0.881423D+00 -0.054815 -0.126217 Vib (Bot) 6 0.806887D+00 -0.093187 -0.214572 Vib (Bot) 7 0.645969D+00 -0.189788 -0.437004 Vib (Bot) 8 0.622377D+00 -0.205947 -0.474210 Vib (Bot) 9 0.529376D+00 -0.276235 -0.636056 Vib (Bot) 10 0.417648D+00 -0.379190 -0.873117 Vib (Bot) 11 0.399301D+00 -0.398700 -0.918041 Vib (Bot) 12 0.383332D+00 -0.416425 -0.958854 Vib (Bot) 13 0.338275D+00 -0.470730 -1.083896 Vib (Bot) 14 0.279054D+00 -0.554312 -1.276350 Vib (V=0) 0.483667D+03 2.684546 6.181396 Vib (V=0) 1 0.378973D+01 0.578609 1.332296 Vib (V=0) 2 0.299672D+01 0.476646 1.097518 Vib (V=0) 3 0.234554D+01 0.370243 0.852517 Vib (V=0) 4 0.174239D+01 0.241145 0.555256 Vib (V=0) 5 0.151336D+01 0.179943 0.414335 Vib (V=0) 6 0.144925D+01 0.161142 0.371043 Vib (V=0) 7 0.131687D+01 0.119543 0.275257 Vib (V=0) 8 0.129834D+01 0.113390 0.261089 Vib (V=0) 9 0.122818D+01 0.089260 0.205530 Vib (V=0) 10 0.115148D+01 0.061257 0.141050 Vib (V=0) 11 0.113988D+01 0.056858 0.130919 Vib (V=0) 12 0.113003D+01 0.053092 0.122248 Vib (V=0) 13 0.110368D+01 0.042843 0.098650 Vib (V=0) 14 0.107260D+01 0.030438 0.070086 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.902035D+06 5.955223 13.712408 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000001 0.000000330 0.000000389 2 6 -0.000000216 -0.000000073 -0.000000182 3 6 -0.000000539 0.000000239 -0.000000676 4 6 0.000002764 -0.000001607 -0.000000964 5 6 -0.000000829 0.000000667 -0.000000905 6 6 0.000000346 -0.000000654 -0.000000255 7 1 -0.000000134 0.000001103 0.000000082 8 1 0.000000047 0.000000008 -0.000000152 9 1 0.000000234 0.000000101 -0.000000148 10 6 -0.000002371 0.000001657 0.000005165 11 6 -0.000009969 -0.000004848 0.000008055 12 1 -0.000000048 -0.000000110 0.000000242 13 1 -0.000000211 -0.000000010 0.000000208 14 1 0.000001741 -0.000000122 -0.000001324 15 8 0.000002550 0.000005330 -0.000002811 16 16 0.000003416 -0.000003124 -0.000003784 17 8 0.000000812 0.000000739 -0.000001575 18 1 0.000002493 0.000001475 -0.000002237 19 1 -0.000000084 -0.000001102 0.000000871 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009969 RMS 0.000002448 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 0.000012480 RMS 0.000003296 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 --- -0.03915 0.00558 0.00703 0.00854 0.01075 Eigenvalues --- 0.01451 0.01751 0.01964 0.02274 0.02311 Eigenvalues --- 0.02665 0.02763 0.02888 0.03060 0.03299 Eigenvalues --- 0.03446 0.06440 0.07427 0.08136 0.08681 Eigenvalues --- 0.09754 0.10323 0.10870 0.10939 0.11148 Eigenvalues --- 0.11329 0.13955 0.14789 0.14970 0.16478 Eigenvalues --- 0.19685 0.24027 0.26150 0.26251 0.26429 Eigenvalues --- 0.26929 0.27280 0.27437 0.28033 0.28419 Eigenvalues --- 0.31184 0.40347 0.41842 0.44152 0.46897 Eigenvalues --- 0.49350 0.60787 0.64172 0.67698 0.70872 Eigenvalues --- 0.89982 Eigenvectors required to have negative eigenvalues: R16 D20 D25 D28 D18 1 -0.70896 0.30529 -0.29618 -0.25694 0.23902 R18 R19 A29 R7 D17 1 -0.17501 0.14843 -0.13240 0.12590 -0.11691 Angle between quadratic step and forces= 93.21 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00004807 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 2.55874 0.00000 0.00000 -0.00001 -0.00001 2.55873 R2 2.73752 0.00000 0.00000 0.00001 0.00001 2.73753 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76010 0.00000 0.00000 0.00001 0.00001 2.76011 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75961 0.00000 0.00000 0.00002 0.00002 2.75963 R7 2.59703 0.00000 0.00000 -0.00002 -0.00002 2.59701 R8 2.75834 0.00000 0.00000 0.00001 0.00001 2.75835 R9 2.58600 0.00000 0.00000 -0.00002 -0.00002 2.58598 R10 2.55790 0.00000 0.00000 -0.00001 -0.00001 2.55789 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.04602 0.00000 0.00000 0.00000 0.00000 2.04601 R14 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R15 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R16 3.97390 -0.00001 0.00000 0.00023 0.00023 3.97413 R17 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R18 4.08150 0.00000 0.00000 0.00002 0.00002 4.08153 R19 2.74357 0.00000 0.00000 -0.00002 -0.00002 2.74355 R20 2.69452 0.00000 0.00000 -0.00001 -0.00001 2.69451 A1 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A2 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A3 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A4 2.12233 0.00000 0.00000 0.00000 0.00000 2.12233 A5 2.11814 0.00000 0.00000 0.00000 0.00000 2.11815 A6 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A7 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 A8 2.10224 0.00000 0.00000 0.00000 0.00000 2.10224 A9 2.12208 0.00000 0.00000 0.00000 0.00000 2.12208 A10 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 A11 2.11244 -0.00001 0.00000 0.00000 0.00000 2.11244 A12 2.10317 0.00000 0.00000 0.00000 0.00000 2.10318 A13 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A14 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 A15 2.11795 0.00000 0.00000 0.00000 0.00000 2.11796 A16 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A17 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.11785 0.00000 0.00000 0.00001 0.00001 2.11786 A20 2.14317 0.00000 0.00000 0.00002 0.00002 2.14319 A21 1.96301 0.00000 0.00000 0.00000 0.00000 1.96300 A22 2.16416 0.00000 0.00000 0.00000 0.00000 2.16416 A23 1.70428 -0.00001 0.00000 0.00000 0.00000 1.70428 A24 2.13292 0.00000 0.00000 0.00001 0.00001 2.13293 A25 1.97860 0.00000 0.00000 -0.00001 -0.00001 1.97860 A26 1.74809 0.00001 0.00000 0.00010 0.00010 1.74819 A27 2.11822 -0.00001 0.00000 -0.00005 -0.00005 2.11817 A28 1.98698 -0.00001 0.00000 0.00000 0.00000 1.98698 A29 2.27713 0.00000 0.00000 0.00002 0.00002 2.27715 D1 0.01472 0.00000 0.00000 0.00000 0.00000 0.01472 D2 -3.12839 0.00000 0.00000 -0.00001 -0.00001 -3.12840 D3 -3.13227 0.00000 0.00000 0.00000 0.00000 -3.13227 D4 0.00780 0.00000 0.00000 0.00000 0.00000 0.00780 D5 -0.00153 0.00000 0.00000 -0.00001 -0.00001 -0.00155 D6 3.13268 0.00000 0.00000 -0.00002 -0.00002 3.13267 D7 -3.13793 0.00000 0.00000 -0.00002 -0.00002 -3.13795 D8 -0.00371 0.00000 0.00000 -0.00002 -0.00002 -0.00373 D9 -0.00308 0.00000 0.00000 0.00002 0.00002 -0.00306 D10 -3.02145 0.00000 0.00000 0.00000 0.00000 -3.02145 D11 3.13997 0.00000 0.00000 0.00002 0.00002 3.14000 D12 0.12161 0.00000 0.00000 0.00000 0.00000 0.12161 D13 -0.02039 0.00000 0.00000 -0.00002 -0.00002 -0.02041 D14 -3.03840 0.00000 0.00000 -0.00004 -0.00004 -3.03844 D15 2.99649 0.00000 0.00000 0.00000 0.00000 2.99649 D16 -0.02152 0.00000 0.00000 -0.00002 -0.00002 -0.02154 D17 -0.04717 0.00000 0.00000 0.00001 0.00001 -0.04716 D18 -2.79856 0.00000 0.00000 -0.00007 -0.00007 -2.79862 D19 -3.06051 0.00000 0.00000 -0.00001 -0.00001 -3.06052 D20 0.47129 0.00000 0.00000 -0.00009 -0.00009 0.47120 D21 0.03413 0.00000 0.00000 0.00000 0.00000 0.03413 D22 -3.11819 0.00000 0.00000 0.00001 0.00001 -3.11818 D23 3.05282 0.00000 0.00000 0.00002 0.00002 3.05284 D24 -0.09950 0.00000 0.00000 0.00003 0.00003 -0.09946 D25 -0.37601 0.00000 0.00000 0.00010 0.00010 -0.37590 D26 1.03562 -0.00001 0.00000 0.00000 0.00000 1.03562 D27 2.90575 0.00000 0.00000 0.00013 0.00013 2.90588 D28 2.89215 0.00000 0.00000 0.00008 0.00008 2.89224 D29 -1.97941 -0.00001 0.00000 -0.00002 -0.00002 -1.97943 D30 -0.10927 0.00000 0.00000 0.00011 0.00011 -0.10917 D31 -0.02337 0.00000 0.00000 0.00001 0.00001 -0.02336 D32 3.12590 0.00000 0.00000 0.00002 0.00002 3.12592 D33 3.12942 0.00000 0.00000 0.00000 0.00000 3.12942 D34 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00449 D35 -0.69737 0.00000 0.00000 0.00009 0.00009 -0.69728 D36 -2.87514 0.00000 0.00000 0.00005 0.00005 -2.87509 D37 1.78165 0.00000 0.00000 -0.00010 -0.00010 1.78155 D38 2.34463 0.00000 0.00000 -0.00011 -0.00011 2.34451 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000213 0.001800 YES RMS Displacement 0.000048 0.001200 YES Predicted change in Energy= 3.531686D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0896 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4597 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3685 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3536 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0878 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0827 -DE/DX = 0.0 ! ! R14 R(10,19) 1.0837 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0845 -DE/DX = 0.0 ! ! R16 R(11,15) 2.1029 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0833 -DE/DX = 0.0 ! ! R18 R(14,15) 2.1598 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4518 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.815 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.522 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6623 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6003 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3608 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0389 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5739 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4495 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.5861 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.0791 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.0338 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.5029 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.683 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9642 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3499 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.222 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.8902 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8865 -DE/DX = 0.0 ! ! A19 A(3,10,7) 121.3438 -DE/DX = 0.0 ! ! A20 A(3,10,19) 122.7946 -DE/DX = 0.0 ! ! A21 A(7,10,19) 112.472 -DE/DX = 0.0 ! ! A22 A(4,11,14) 123.9972 -DE/DX = 0.0 ! ! A23 A(4,11,15) 97.6478 -DE/DX = 0.0 ! ! A24 A(4,11,18) 122.2072 -DE/DX = 0.0 ! ! A25 A(14,11,18) 113.3655 -DE/DX = 0.0 ! ! A26 A(15,11,18) 100.158 -DE/DX = 0.0 ! ! A27 A(11,15,16) 121.365 -DE/DX = 0.0 ! ! A28 A(14,15,16) 113.8453 -DE/DX = 0.0 ! ! A29 A(15,16,17) 130.4699 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.8437 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.2437 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.4658 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.4468 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0879 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.4895 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7901 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.2127 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.1765 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -173.1163 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.9073 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 6.9675 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -1.1685 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -174.0877 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 171.6862 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -1.2331 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -2.7024 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) -160.3455 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -175.3542 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 27.0027 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.9553 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -178.6592 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 174.9137 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) -5.7008 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -21.5435 -DE/DX = 0.0 ! ! D26 D(3,4,11,15) 59.3365 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) 166.4874 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 165.7082 -DE/DX = 0.0 ! ! D29 D(5,4,11,15) -113.4117 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -6.2608 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.339 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 179.101 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.3024 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.2577 -DE/DX = 0.0 ! ! D35 D(4,11,15,16) -39.9562 -DE/DX = 0.0 ! ! D36 D(18,11,15,16) -164.7336 -DE/DX = 0.0 ! ! D37 D(11,15,16,17) 102.0812 -DE/DX = 0.0 ! ! D38 D(14,15,16,17) 134.3373 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-272|Freq|RPM6|ZDO|C8H8O2S1|HJT14|06-Dec-201 6|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||op timisation of 42 cycloaddition TS using sem||0,1|C,2.5431509381,-1.109 8683369,0.2763490853|C,1.4712591774,-1.387489837,-0.5029851559|C,0.508 3966447,-0.354615823,-0.876305455|C,0.7387576529,0.9973466057,-0.37462 97088|C,1.8965762966,1.2231762137,0.4850452135|C,2.7637358094,0.228245 8431,0.7855966517|H,-0.8437607632,-1.7058348416,-1.8534386568|H,3.2656 693151,-1.879924008,0.5471392512|H,1.290132231,-2.3933244885,-0.880766 8719|C,-0.6435169453,-0.6864865684,-1.5483416248|C,-0.1787922564,1.991 7376635,-0.5794565459|H,2.0386392728,2.2343190747,0.8675618848|H,3.635 517992,0.3961939356,1.4141953253|H,-0.9271723748,1.9740851375,-1.36421 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AH, HOW VAST AND DARK SHIKI Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 06 16:44:33 2016.