Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7032. 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 13-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\rotatedA_pr oductopt.chk Default route: MaxDisk=10GB --------------------------------------------------------------- # opt=calcfc freq pm6 geom=connectivity integral=grid=ultrafine --------------------------------------------------------------- 1/10=4,14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=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; 1/10=4,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- rotatedA_productopt ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.46945 -1.3927 0.56124 H 1.25651 -2.38462 0.9587 C 2.5572 -1.1617 -0.21131 H 3.26123 -1.95696 -0.45675 C 2.8202 0.15833 -0.74695 H 3.70322 0.2885 -1.36878 C 1.97747 1.18294 -0.47835 H 2.15157 2.18114 -0.8811 C 0.80435 1.00784 0.37237 C 0.53128 -0.32595 0.90064 C -0.63676 -0.61135 1.56615 H -0.86841 -1.61787 1.89095 H -1.20337 0.13867 2.10548 C -0.08771 2.03115 0.54468 H -0.84505 2.05123 1.32072 H -0.01635 2.95886 -0.01008 S -2.02408 -0.2702 -0.26933 O -1.72575 1.14164 -0.42906 O -1.77593 -1.37272 -1.13879 Add virtual bond connecting atoms O18 and C14 Dist= 3.97D+00. Add virtual bond connecting atoms O18 and H15 Dist= 4.08D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0896 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.354 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.4606 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0901 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.4486 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0878 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.3536 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0904 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.4597 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.4603 calculate D2E/DX2 analytically ! ! R11 R(9,14) 1.3684 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.3743 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0827 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0837 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0845 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0833 calculate D2E/DX2 analytically ! ! R17 R(14,18) 2.103 calculate D2E/DX2 analytically ! ! R18 R(15,18) 2.1598 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.4518 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4259 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 121.3609 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 117.0386 calculate D2E/DX2 analytically ! ! A3 A(3,1,10) 121.6004 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 121.5222 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 120.8151 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 117.662 calculate D2E/DX2 analytically ! ! A7 A(3,5,6) 117.8899 calculate D2E/DX2 analytically ! ! A8 A(3,5,7) 120.2223 calculate D2E/DX2 analytically ! ! A9 A(6,5,7) 121.8865 calculate D2E/DX2 analytically ! ! A10 A(5,7,8) 121.3499 calculate D2E/DX2 analytically ! ! A11 A(5,7,9) 121.6832 calculate D2E/DX2 analytically ! ! A12 A(8,7,9) 116.9639 calculate D2E/DX2 analytically ! ! A13 A(7,9,10) 118.0784 calculate D2E/DX2 analytically ! ! A14 A(7,9,14) 120.5032 calculate D2E/DX2 analytically ! ! A15 A(10,9,14) 121.0342 calculate D2E/DX2 analytically ! ! A16 A(1,10,9) 117.5739 calculate D2E/DX2 analytically ! ! A17 A(1,10,11) 120.4498 calculate D2E/DX2 analytically ! ! A18 A(9,10,11) 121.5857 calculate D2E/DX2 analytically ! ! A19 A(10,11,12) 121.344 calculate D2E/DX2 analytically ! ! A20 A(10,11,13) 122.7959 calculate D2E/DX2 analytically ! ! A21 A(12,11,13) 112.4714 calculate D2E/DX2 analytically ! ! A22 A(9,14,15) 123.9976 calculate D2E/DX2 analytically ! ! A23 A(9,14,16) 122.2076 calculate D2E/DX2 analytically ! ! A24 A(9,14,18) 97.652 calculate D2E/DX2 analytically ! ! A25 A(15,14,16) 113.3645 calculate D2E/DX2 analytically ! ! A26 A(16,14,18) 100.1612 calculate D2E/DX2 analytically ! ! A27 A(18,17,19) 130.4721 calculate D2E/DX2 analytically ! ! A28 A(14,18,17) 121.3615 calculate D2E/DX2 analytically ! ! A29 A(15,18,17) 113.8413 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.4461 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 179.2449 calculate D2E/DX2 analytically ! ! D3 D(10,1,3,4) 179.4654 calculate D2E/DX2 analytically ! ! D4 D(10,1,3,5) -0.8436 calculate D2E/DX2 analytically ! ! D5 D(2,1,10,9) -179.9086 calculate D2E/DX2 analytically ! ! D6 D(2,1,10,11) -6.969 calculate D2E/DX2 analytically ! ! D7 D(3,1,10,9) 0.1763 calculate D2E/DX2 analytically ! ! D8 D(3,1,10,11) 173.1159 calculate D2E/DX2 analytically ! ! D9 D(1,3,5,6) -179.489 calculate D2E/DX2 analytically ! ! D10 D(1,3,5,7) 0.0883 calculate D2E/DX2 analytically ! ! D11 D(4,3,5,6) 0.2136 calculate D2E/DX2 analytically ! ! D12 D(4,3,5,7) 179.791 calculate D2E/DX2 analytically ! ! D13 D(3,5,7,8) -179.3026 calculate D2E/DX2 analytically ! ! D14 D(3,5,7,9) 1.3382 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,8) 0.2575 calculate D2E/DX2 analytically ! ! D16 D(6,5,7,9) -179.1017 calculate D2E/DX2 analytically ! ! D17 D(5,7,9,10) -1.9547 calculate D2E/DX2 analytically ! ! D18 D(5,7,9,14) -174.9122 calculate D2E/DX2 analytically ! ! D19 D(8,7,9,10) 178.6593 calculate D2E/DX2 analytically ! ! D20 D(8,7,9,14) 5.7018 calculate D2E/DX2 analytically ! ! D21 D(7,9,10,1) 1.1684 calculate D2E/DX2 analytically ! ! D22 D(7,9,10,11) -171.6861 calculate D2E/DX2 analytically ! ! D23 D(14,9,10,1) 174.0867 calculate D2E/DX2 analytically ! ! D24 D(14,9,10,11) 1.2323 calculate D2E/DX2 analytically ! ! D25 D(7,9,14,15) -165.7134 calculate D2E/DX2 analytically ! ! D26 D(7,9,14,16) 6.2542 calculate D2E/DX2 analytically ! ! D27 D(7,9,14,18) 113.4121 calculate D2E/DX2 analytically ! ! D28 D(10,9,14,15) 21.5394 calculate D2E/DX2 analytically ! ! D29 D(10,9,14,16) -166.4931 calculate D2E/DX2 analytically ! ! D30 D(10,9,14,18) -59.3352 calculate D2E/DX2 analytically ! ! D31 D(1,10,11,12) 2.6989 calculate D2E/DX2 analytically ! ! D32 D(1,10,11,13) 160.3446 calculate D2E/DX2 analytically ! ! D33 D(9,10,11,12) 175.3505 calculate D2E/DX2 analytically ! ! D34 D(9,10,11,13) -27.0038 calculate D2E/DX2 analytically ! ! D35 D(9,14,18,17) 39.9586 calculate D2E/DX2 analytically ! ! D36 D(16,14,18,17) 164.7386 calculate D2E/DX2 analytically ! ! D37 D(19,17,18,14) -102.088 calculate D2E/DX2 analytically ! ! D38 D(19,17,18,15) -134.3424 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.469451 -1.392695 0.561237 2 1 0 1.256514 -2.384619 0.958697 3 6 0 2.557197 -1.161697 -0.211307 4 1 0 3.261226 -1.956962 -0.456749 5 6 0 2.820197 0.158331 -0.746952 6 1 0 3.703224 0.288503 -1.368777 7 6 0 1.977467 1.182944 -0.478349 8 1 0 2.151571 2.181137 -0.881100 9 6 0 0.804345 1.007837 0.372373 10 6 0 0.531276 -0.325948 0.900636 11 6 0 -0.636758 -0.611346 1.566148 12 1 0 -0.868409 -1.617873 1.890947 13 1 0 -1.203369 0.138671 2.105482 14 6 0 -0.087706 2.031150 0.544675 15 1 0 -0.845046 2.051235 1.320717 16 1 0 -0.016352 2.958862 -0.010083 17 16 0 -2.024084 -0.270195 -0.269326 18 8 0 -1.725751 1.141641 -0.429060 19 8 0 -1.775927 -1.372719 -1.138790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089601 0.000000 3 C 1.354022 2.134531 0.000000 4 H 2.136621 2.491034 1.090112 0.000000 5 C 2.437530 3.438159 1.448640 2.180181 0.000000 6 H 3.397223 4.306867 2.180870 2.463589 1.087818 7 C 2.823603 3.913104 2.429967 3.392273 1.353578 8 H 3.913809 5.003210 3.433321 4.305261 2.134666 9 C 2.498117 3.472318 2.849570 3.938749 2.457277 10 C 1.460587 2.183453 2.457488 3.457648 2.861509 11 C 2.460989 2.664202 3.696428 4.593155 4.230056 12 H 2.698967 2.443826 4.045040 4.762409 4.870239 13 H 3.445830 3.705824 4.604381 5.557816 4.932124 14 C 3.761346 4.634367 4.214415 5.303134 3.692107 15 H 4.218336 4.921830 4.923950 6.007204 4.614363 16 H 4.633580 5.577769 4.862371 5.925146 4.053635 17 S 3.762264 4.091595 4.667577 5.551109 4.886596 18 O 4.196768 4.822270 4.867897 5.871290 4.661931 19 O 3.663737 3.823492 4.436296 5.116584 4.860248 6 7 8 9 10 6 H 0.000000 7 C 2.138019 0.000000 8 H 2.495500 1.090371 0.000000 9 C 3.457245 1.459659 2.182394 0.000000 10 C 3.948296 2.503961 3.476408 1.460346 0.000000 11 C 5.315915 3.772747 4.643465 2.474597 1.374286 12 H 5.929578 4.642968 5.589007 3.463889 2.146836 13 H 6.013949 4.228996 4.934264 2.791063 2.162526 14 C 4.590127 2.455804 2.658889 1.368434 2.462876 15 H 5.570221 3.457911 3.720831 2.169914 2.778800 16 H 4.776203 2.710807 2.462401 2.150887 3.452431 17 S 5.858583 4.262360 4.880511 3.169409 2.811011 18 O 5.575364 3.703776 4.039619 2.657364 3.002679 19 O 5.730065 4.588634 5.302974 3.822102 3.252410 11 12 13 14 15 11 C 0.000000 12 H 1.082706 0.000000 13 H 1.083723 1.801019 0.000000 14 C 2.885767 3.967028 2.694865 0.000000 15 H 2.681969 3.713228 2.098131 1.084531 0.000000 16 H 3.951682 5.028560 3.719960 1.083281 1.811505 17 S 2.325945 2.796176 2.545674 3.115822 3.050804 18 O 2.870492 3.705723 2.775380 2.102993 2.159797 19 O 3.032175 3.172223 3.624558 4.155775 4.317311 16 17 18 19 16 H 0.000000 17 S 3.811168 0.000000 18 O 2.529798 1.451826 0.000000 19 O 4.809644 1.425871 2.613090 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 1.427935 -1.401998 0.541261 2 1 0 1.214998 -2.393922 0.938721 3 6 0 2.515681 -1.171000 -0.231283 4 1 0 3.219710 -1.966265 -0.476725 5 6 0 2.778681 0.149028 -0.766928 6 1 0 3.661708 0.279201 -1.388753 7 6 0 1.935951 1.173641 -0.498325 8 1 0 2.110055 2.171834 -0.901076 9 6 0 0.762829 0.998534 0.352397 10 6 0 0.489760 -0.335251 0.880660 11 6 0 -0.678274 -0.620649 1.546172 12 1 0 -0.909925 -1.627176 1.870971 13 1 0 -1.244885 0.129368 2.085506 14 6 0 -0.129222 2.021847 0.524699 15 1 0 -0.886562 2.041932 1.300741 16 1 0 -0.057868 2.949559 -0.030059 17 16 0 -2.065600 -0.279498 -0.289302 18 8 0 -1.767267 1.132338 -0.449036 19 8 0 -1.817443 -1.382022 -1.158766 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575505 0.8106939 0.6888240 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 341.0592642670 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) = -0.540824948206E-02 A.U. after 22 cycles NFock= 21 Conv=0.96D-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 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=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.54D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.87D-04 Max=4.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.66D-05 Max=8.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.66D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.80D-06 Max=9.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.33D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.46D-07 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.72D-08 Max=2.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.24D-09 Max=4.96D-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 -- -1.16687 -1.09743 -1.08154 -1.01590 -0.98976 Alpha occ. eigenvalues -- -0.90294 -0.84632 -0.77303 -0.74639 -0.71336 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56409 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52715 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43960 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37828 -0.34188 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00814 0.02267 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14092 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 0.21471 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28457 0.29401 Alpha virt. eigenvalues -- 0.30005 0.30520 0.33598 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.243019 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.838215 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.058300 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.857452 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.209051 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846397 7 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.079287 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856481 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.141887 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.808439 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.529621 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826409 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 0.826675 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.101528 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.848860 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.852578 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.808475 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.645437 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 H 0.000000 3 C 0.000000 4 H 0.000000 5 C 0.000000 6 H 0.000000 7 C 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.621886 Mulliken charges: 1 1 C -0.243019 2 H 0.161785 3 C -0.058300 4 H 0.142548 5 C -0.209051 6 H 0.153603 7 C -0.079287 8 H 0.143519 9 C -0.141887 10 C 0.191561 11 C -0.529621 12 H 0.173591 13 H 0.173325 14 C -0.101528 15 H 0.151140 16 H 0.147422 17 S 1.191525 18 O -0.645437 19 O -0.621886 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.081235 3 C 0.084248 5 C -0.055448 7 C 0.064232 9 C -0.141887 10 C 0.191561 11 C -0.182705 14 C 0.197033 17 S 1.191525 18 O -0.645437 19 O -0.621886 APT charges: 1 1 C -0.243019 2 H 0.161785 3 C -0.058300 4 H 0.142548 5 C -0.209051 6 H 0.153603 7 C -0.079287 8 H 0.143519 9 C -0.141887 10 C 0.191561 11 C -0.529621 12 H 0.173591 13 H 0.173325 14 C -0.101528 15 H 0.151140 16 H 0.147422 17 S 1.191525 18 O -0.645437 19 O -0.621886 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.081235 3 C 0.084248 5 C -0.055448 7 C 0.064232 9 C -0.141887 10 C 0.191561 11 C -0.182705 14 C 0.197033 17 S 1.191525 18 O -0.645437 19 O -0.621886 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4340 Y= 1.3976 Z= 2.4957 Tot= 2.8931 N-N= 3.410592642670D+02 E-N=-6.106987547569D+02 KE=-3.438844921320D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 99.478 -5.270 124.269 -19.026 1.583 50.907 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 -0.000001821 0.000000873 0.000001210 2 1 -0.000000178 -0.000000048 -0.000000308 3 6 0.000001301 0.000001859 -0.000001184 4 1 0.000000101 -0.000000144 -0.000000039 5 6 0.000000165 -0.000001683 0.000000340 6 1 -0.000000068 -0.000000104 -0.000000058 7 6 -0.000001584 0.000000097 0.000001840 8 1 0.000000016 0.000000253 -0.000000153 9 6 0.000003569 -0.000015428 -0.000000963 10 6 -0.000010802 0.000006102 -0.000002005 11 6 0.000006749 0.000001622 -0.000002175 12 1 0.000001013 0.000000731 0.000000383 13 1 0.000000314 0.000000615 -0.000002131 14 6 -0.000002466 0.000007477 -0.000000494 15 1 -0.000001288 0.000000299 0.000003870 16 1 0.000000711 0.000000153 0.000000279 17 16 0.000002657 0.000000699 -0.000001626 18 8 0.000000252 -0.000004621 0.000001907 19 8 0.000001361 0.000001250 0.000001308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015428 RMS 0.000003273 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000018178 RMS 0.000003501 Search for a local minimum. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03912 0.00558 0.00702 0.00854 0.01075 Eigenvalues --- 0.01451 0.01751 0.01964 0.02274 0.02311 Eigenvalues --- 0.02664 0.02763 0.02888 0.03059 0.03299 Eigenvalues --- 0.03445 0.06439 0.07425 0.08135 0.08681 Eigenvalues --- 0.09753 0.10323 0.10870 0.10939 0.11148 Eigenvalues --- 0.11329 0.13953 0.14789 0.14969 0.16478 Eigenvalues --- 0.19682 0.24028 0.26150 0.26251 0.26429 Eigenvalues --- 0.26930 0.27280 0.27437 0.28033 0.28419 Eigenvalues --- 0.31182 0.40346 0.41841 0.44151 0.46893 Eigenvalues --- 0.49349 0.60783 0.64173 0.67700 0.70873 Eigenvalues --- 0.89968 RFO step: Lambda=-3.91184802D-02 EMin=-3.91184772D-02 I= 1 Eig= -3.91D-02 Dot1= -2.60D-06 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.60D-06. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -1.18D-07. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.06760019 RMS(Int)= 0.02284075 Iteration 2 RMS(Cart)= 0.05894690 RMS(Int)= 0.00165899 Iteration 3 RMS(Cart)= 0.00125997 RMS(Int)= 0.00145438 Iteration 4 RMS(Cart)= 0.00000110 RMS(Int)= 0.00145438 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00145438 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05905 0.00000 0.00000 -0.00030 -0.00030 2.05875 R2 2.55873 0.00000 0.00000 0.01841 0.01839 2.57712 R3 2.76011 0.00000 0.00000 -0.03267 -0.03260 2.72751 R4 2.06001 0.00000 0.00000 0.00073 0.00073 2.06074 R5 2.73753 0.00000 0.00000 -0.02364 -0.02373 2.71380 R6 2.05568 0.00000 0.00000 -0.00047 -0.00047 2.05520 R7 2.55789 0.00000 0.00000 0.01700 0.01693 2.57482 R8 2.06050 0.00000 0.00000 -0.00026 -0.00026 2.06025 R9 2.75836 0.00000 0.00000 -0.02890 -0.02888 2.72948 R10 2.75965 -0.00001 0.00000 -0.06202 -0.06193 2.69773 R11 2.58597 0.00000 0.00000 0.06061 0.06061 2.64658 R12 2.59702 -0.00001 0.00000 0.07551 0.07551 2.67254 R13 2.04602 0.00000 0.00000 0.00653 0.00653 2.05255 R14 2.04794 0.00000 0.00000 0.01108 0.01108 2.05902 R15 2.04947 0.00000 0.00000 0.00882 0.00974 2.05921 R16 2.04710 0.00000 0.00000 0.00262 0.00262 2.04973 R17 3.97408 -0.00001 0.00000 -0.42542 -0.42511 3.54897 R18 4.08142 0.00000 0.00000 -0.10497 -0.10572 3.97570 R19 2.74355 0.00000 0.00000 0.08903 0.08903 2.83258 R20 2.69451 0.00000 0.00000 0.03189 0.03189 2.72640 A1 2.11815 0.00000 0.00000 -0.00172 -0.00177 2.11638 A2 2.04271 0.00000 0.00000 0.01229 0.01223 2.05494 A3 2.12233 0.00000 0.00000 -0.01055 -0.01049 2.11184 A4 2.12096 0.00000 0.00000 -0.00515 -0.00512 2.11584 A5 2.10862 0.00000 0.00000 -0.00288 -0.00297 2.10565 A6 2.05359 0.00000 0.00000 0.00800 0.00802 2.06161 A7 2.05757 0.00000 0.00000 0.00879 0.00885 2.06642 A8 2.09827 0.00000 0.00000 -0.00523 -0.00535 2.09292 A9 2.12732 0.00000 0.00000 -0.00359 -0.00354 2.12378 A10 2.11796 0.00000 0.00000 -0.00242 -0.00242 2.11554 A11 2.12377 0.00000 0.00000 -0.00927 -0.00928 2.11449 A12 2.04141 0.00000 0.00000 0.01163 0.01163 2.05304 A13 2.06086 0.00000 0.00000 0.01273 0.01278 2.07364 A14 2.10318 0.00001 0.00000 0.00733 0.00715 2.11033 A15 2.11244 -0.00001 0.00000 -0.02266 -0.02280 2.08965 A16 2.05205 0.00000 0.00000 0.01466 0.01459 2.06665 A17 2.10225 0.00000 0.00000 0.00834 0.00798 2.11023 A18 2.12207 0.00000 0.00000 -0.02736 -0.02763 2.09444 A19 2.11785 0.00000 0.00000 -0.03152 -0.03791 2.07994 A20 2.14319 0.00000 0.00000 -0.03359 -0.03996 2.10324 A21 1.96300 0.00000 0.00000 -0.00209 -0.00960 1.95340 A22 2.16417 0.00000 0.00000 -0.01053 -0.01311 2.15106 A23 2.13293 0.00000 0.00000 -0.01680 -0.01859 2.11433 A24 1.70435 -0.00002 0.00000 -0.01916 -0.01952 1.68483 A25 1.97858 0.00000 0.00000 0.01293 0.01005 1.98864 A26 1.74814 0.00001 0.00000 0.00195 0.00180 1.74995 A27 2.27717 0.00000 0.00000 -0.07945 -0.07945 2.19772 A28 2.11816 -0.00001 0.00000 -0.00387 -0.00381 2.11435 A29 1.98690 0.00000 0.00000 -0.03401 -0.03345 1.95345 D1 -0.00779 0.00000 0.00000 -0.00819 -0.00824 -0.01603 D2 3.12841 0.00000 0.00000 -0.01696 -0.01702 3.11139 D3 3.13226 0.00000 0.00000 0.00179 0.00166 3.13392 D4 -0.01472 0.00000 0.00000 -0.00698 -0.00712 -0.02184 D5 -3.14000 0.00000 0.00000 0.00640 0.00660 -3.13340 D6 -0.12163 0.00000 0.00000 -0.03482 -0.03514 -0.15677 D7 0.00308 0.00000 0.00000 -0.00315 -0.00296 0.00012 D8 3.02144 0.00000 0.00000 -0.04437 -0.04470 2.97674 D9 -3.13267 0.00000 0.00000 0.00795 0.00796 -3.12471 D10 0.00154 0.00000 0.00000 0.00345 0.00338 0.00493 D11 0.00373 0.00000 0.00000 -0.00053 -0.00059 0.00314 D12 3.13794 0.00000 0.00000 -0.00503 -0.00517 3.13278 D13 -3.12942 0.00000 0.00000 0.00436 0.00442 -3.12500 D14 0.02336 0.00000 0.00000 0.01035 0.01036 0.03372 D15 0.00449 0.00000 0.00000 -0.00027 -0.00026 0.00423 D16 -3.12591 0.00000 0.00000 0.00573 0.00568 -3.12023 D17 -0.03412 0.00000 0.00000 -0.02045 -0.02055 -0.05467 D18 -3.05279 0.00000 0.00000 0.00493 0.00512 -3.04767 D19 3.11819 0.00000 0.00000 -0.01462 -0.01474 3.10346 D20 0.09951 0.00000 0.00000 0.01075 0.01094 0.11045 D21 0.02039 0.00000 0.00000 0.01650 0.01659 0.03698 D22 -2.99649 0.00000 0.00000 0.05549 0.05530 -2.94118 D23 3.03839 0.00000 0.00000 -0.00680 -0.00660 3.03178 D24 0.02151 0.00000 0.00000 0.03220 0.03211 0.05362 D25 -2.89224 0.00000 0.00000 0.15415 0.15427 -2.73797 D26 0.10916 0.00000 0.00000 0.02141 0.02164 0.13080 D27 1.97941 0.00000 0.00000 0.00476 0.00469 1.98410 D28 0.37593 0.00000 0.00000 0.17769 0.17763 0.55356 D29 -2.90585 0.00000 0.00000 0.04496 0.04500 -2.86086 D30 -1.03560 0.00000 0.00000 0.02830 0.02804 -1.00755 D31 0.04710 0.00000 0.00000 0.07014 0.06820 0.11531 D32 2.79854 0.00000 0.00000 -0.14343 -0.14192 2.65662 D33 3.06044 0.00000 0.00000 0.03039 0.02888 3.08933 D34 -0.47131 0.00000 0.00000 -0.18318 -0.18124 -0.65255 D35 0.69741 0.00000 0.00000 0.03598 0.03674 0.73415 D36 2.87523 0.00000 0.00000 0.01284 0.01179 2.88702 D37 -1.78177 0.00000 0.00000 0.01494 0.01256 -1.76922 D38 -2.34472 0.00000 0.00000 -0.00929 -0.00691 -2.35163 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.530743 0.001800 NO RMS Displacement 0.100604 0.001200 NO Predicted change in Energy=-7.029208D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.422866 -1.387759 0.537930 2 1 0 1.193862 -2.381745 0.920598 3 6 0 2.532198 -1.160256 -0.221967 4 1 0 3.231087 -1.963716 -0.456896 5 6 0 2.801865 0.147546 -0.750427 6 1 0 3.688618 0.284292 -1.365058 7 6 0 1.947272 1.175873 -0.488286 8 1 0 2.123284 2.173461 -0.891339 9 6 0 0.786925 0.987631 0.350989 10 6 0 0.506070 -0.318652 0.853699 11 6 0 -0.738786 -0.587135 1.468795 12 1 0 -0.957541 -1.597387 1.802385 13 1 0 -1.217346 0.161915 2.098955 14 6 0 -0.147952 2.015430 0.527228 15 1 0 -0.811764 2.077890 1.389126 16 1 0 -0.090951 2.930917 -0.051684 17 16 0 -1.850849 -0.299440 -0.126325 18 8 0 -1.574724 1.157932 -0.342278 19 8 0 -1.495070 -1.370551 -1.025024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089443 0.000000 3 C 1.363752 2.142110 0.000000 4 H 2.142678 2.494499 1.090498 0.000000 5 C 2.432830 3.431517 1.436084 2.174355 0.000000 6 H 3.398639 4.307643 2.175013 2.467313 1.087567 7 C 2.810753 3.899901 2.422925 3.392077 1.362536 8 H 3.900728 4.989673 3.424753 4.304904 2.141181 9 C 2.466139 3.441329 2.826248 3.916255 2.445167 10 C 1.443334 2.175749 2.443471 3.442326 2.839232 11 C 2.486010 2.693747 3.726457 4.622029 4.242748 12 H 2.703540 2.453833 4.058000 4.773170 4.867728 13 H 3.436423 3.697655 4.603683 5.553309 4.926788 14 C 3.748236 4.614146 4.222496 5.312250 3.717904 15 H 4.210561 4.912270 4.925779 6.007248 4.621930 16 H 4.614135 5.551617 4.862880 5.929382 4.074774 17 S 3.513244 3.834358 4.467802 5.357721 4.715618 18 O 4.029994 4.667893 4.717550 5.731810 4.510210 19 O 3.310207 3.469627 4.111935 4.796997 4.565487 6 7 8 9 10 6 H 0.000000 7 C 2.143812 0.000000 8 H 2.498727 1.090235 0.000000 9 C 3.443737 1.444376 2.176103 0.000000 10 C 3.926198 2.472164 3.445456 1.427576 0.000000 11 C 5.328416 3.762084 4.624129 2.461132 1.414247 12 H 5.929604 4.623428 5.564794 3.439772 2.162713 13 H 6.006899 4.211500 4.914060 2.784653 2.179855 14 C 4.614851 2.475093 2.682502 1.400509 2.445867 15 H 5.572788 3.456963 3.718086 2.195951 2.786895 16 H 4.797365 2.724913 2.486282 2.170063 3.425763 17 S 5.706216 4.090635 4.742808 2.973590 2.552624 18 O 5.432503 3.525066 3.874020 2.467186 2.817866 19 O 5.452041 4.315331 5.066594 3.558361 2.939499 11 12 13 14 15 11 C 0.000000 12 H 1.086161 0.000000 13 H 1.089586 1.802941 0.000000 14 C 2.830014 3.915853 2.655080 0.000000 15 H 2.667214 3.701310 2.083102 1.089687 0.000000 16 H 3.886931 4.969315 3.682578 1.084668 1.822954 17 S 1.965670 2.490499 2.359247 2.947137 3.004661 18 O 2.650289 3.545740 2.660712 1.878036 2.103851 19 O 2.721183 2.886976 3.490677 3.960944 4.264595 16 17 18 19 16 H 0.000000 17 S 3.679405 0.000000 18 O 2.330129 1.498938 0.000000 19 O 4.628343 1.442746 2.620250 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 1.326103 -1.373581 0.565423 2 1 0 1.090470 -2.373164 0.929012 3 6 0 2.475909 -1.124180 -0.124190 4 1 0 3.200918 -1.915017 -0.319442 5 6 0 2.755887 0.190611 -0.629435 6 1 0 3.676171 0.344907 -1.188067 7 6 0 1.870137 1.203632 -0.415563 8 1 0 2.054071 2.206072 -0.802724 9 6 0 0.663927 0.992238 0.350330 10 6 0 0.374331 -0.321076 0.829197 11 6 0 -0.901209 -0.612854 1.365811 12 1 0 -1.123349 -1.628272 1.680970 13 1 0 -1.429584 0.125004 1.968790 14 6 0 -0.296689 2.003900 0.473549 15 1 0 -1.012851 2.051041 1.293493 16 1 0 -0.219440 2.923282 -0.096780 17 16 0 -1.918313 -0.334528 -0.293072 18 8 0 -1.653432 1.128238 -0.485349 19 8 0 -1.490789 -1.394932 -1.173005 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7335101 0.8998849 0.7400647 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 347.2271350087 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\fht14\Labs\Year3\Transition States\Method3\rotatedA_productopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999583 0.000857 0.026449 -0.011567 Ang= 3.31 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) = -0.144795890452E-01 A.U. after 19 cycles NFock= 18 Conv=0.32D-08 -V/T= 0.9996 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 -0.006438806 0.003250429 0.006365868 2 1 0.000215587 -0.000207562 -0.000204763 3 6 0.005189166 0.005289693 -0.004928872 4 1 -0.000297547 -0.000063063 0.000099114 5 6 0.001934408 -0.008752696 0.001396690 6 1 -0.000066817 0.000196763 -0.000247512 7 6 -0.006280129 0.004676742 0.006217039 8 1 0.000092627 -0.000214333 -0.000265640 9 6 0.020391436 -0.015067100 -0.001324056 10 6 0.029826884 0.002705396 -0.004180588 11 6 -0.021158290 -0.001776425 -0.004304309 12 1 0.002972261 -0.002940175 0.005927195 13 1 0.005077408 0.000012244 0.010821949 14 6 -0.046048556 -0.008758418 -0.021263836 15 1 0.005338067 0.002833547 0.003572388 16 1 0.000185252 0.000369257 -0.000552384 17 16 -0.020289161 -0.017042720 -0.006331903 18 8 0.027906989 0.038459939 0.013438613 19 8 0.001449222 -0.002971519 -0.004234993 ------------------------------------------------------------------- Cartesian Forces: Max 0.046048556 RMS 0.012202300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051840905 RMS 0.011339203 Search for a local minimum. Step number 2 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- -0.24284 0.00558 0.00701 0.00854 0.01074 Eigenvalues --- 0.01449 0.01681 0.01915 0.02136 0.02302 Eigenvalues --- 0.02311 0.02760 0.02855 0.03059 0.03292 Eigenvalues --- 0.03412 0.06405 0.07049 0.07982 0.08493 Eigenvalues --- 0.09638 0.10315 0.10863 0.10938 0.11139 Eigenvalues --- 0.11312 0.12708 0.14764 0.14840 0.15210 Eigenvalues --- 0.16473 0.19811 0.24542 0.26246 0.26323 Eigenvalues --- 0.26724 0.27182 0.27370 0.27764 0.28036 Eigenvalues --- 0.29858 0.33442 0.40350 0.42078 0.44569 Eigenvalues --- 0.46885 0.51874 0.64167 0.66940 0.69797 Eigenvalues --- 0.71717 RFO step: Lambda=-2.72709881D-01 EMin=-2.42838651D-01 Skip linear search -- no minimum in search direction. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.456 Iteration 1 RMS(Cart)= 0.19985181 RMS(Int)= 0.00962557 Iteration 2 RMS(Cart)= 0.01729162 RMS(Int)= 0.00095143 Iteration 3 RMS(Cart)= 0.00026920 RMS(Int)= 0.00094617 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00094617 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05875 0.00007 0.00000 -0.00033 -0.00033 2.05842 R2 2.57712 0.00337 0.00000 0.01186 0.01186 2.58898 R3 2.72751 -0.00432 0.00000 -0.01363 -0.01363 2.71387 R4 2.06074 -0.00017 0.00000 -0.00122 -0.00122 2.05952 R5 2.71380 -0.00727 0.00000 -0.01963 -0.01963 2.69418 R6 2.05520 0.00011 0.00000 0.00014 0.00014 2.05534 R7 2.57482 0.00426 0.00000 0.01536 0.01536 2.59018 R8 2.06025 -0.00008 0.00000 -0.00036 -0.00036 2.05989 R9 2.72948 -0.00408 0.00000 -0.01919 -0.01918 2.71029 R10 2.69773 0.00185 0.00000 -0.00592 -0.00592 2.69181 R11 2.64658 0.02852 0.00000 0.06337 0.06337 2.70995 R12 2.67254 0.01784 0.00000 0.02536 0.02536 2.69790 R13 2.05255 0.00396 0.00000 0.00616 0.00616 2.05870 R14 2.05902 0.00404 0.00000 0.00375 0.00375 2.06276 R15 2.05921 0.00393 0.00000 0.01243 0.01144 2.07065 R16 2.04973 0.00062 0.00000 -0.00046 -0.00046 2.04926 R17 3.54897 -0.01201 0.00000 -0.14515 -0.14656 3.40241 R18 3.97570 -0.00630 0.00000 -0.04433 -0.04259 3.93311 R19 2.83258 0.02141 0.00000 0.05468 0.05468 2.88726 R20 2.72640 0.00520 0.00000 -0.00216 -0.00216 2.72423 A1 2.11638 -0.00107 0.00000 -0.00288 -0.00288 2.11350 A2 2.05494 -0.00041 0.00000 0.00234 0.00234 2.05728 A3 2.11184 0.00149 0.00000 0.00056 0.00056 2.11240 A4 2.11584 0.00043 0.00000 -0.00062 -0.00062 2.11522 A5 2.10565 -0.00138 0.00000 -0.00415 -0.00415 2.10150 A6 2.06161 0.00098 0.00000 0.00481 0.00481 2.06642 A7 2.06642 0.00047 0.00000 0.00332 0.00333 2.06974 A8 2.09292 -0.00044 0.00000 -0.00068 -0.00068 2.09224 A9 2.12378 -0.00003 0.00000 -0.00264 -0.00264 2.12115 A10 2.11554 -0.00161 0.00000 -0.00499 -0.00499 2.11054 A11 2.11449 0.00269 0.00000 0.00249 0.00250 2.11699 A12 2.05304 -0.00105 0.00000 0.00255 0.00254 2.05558 A13 2.07364 -0.00305 0.00000 -0.00173 -0.00176 2.07188 A14 2.11033 -0.01618 0.00000 -0.03007 -0.03014 2.08019 A15 2.08965 0.01992 0.00000 0.03379 0.03379 2.12343 A16 2.06665 0.00090 0.00000 0.00397 0.00396 2.07061 A17 2.11023 -0.00589 0.00000 -0.00581 -0.00581 2.10442 A18 2.09444 0.00564 0.00000 0.00320 0.00318 2.09762 A19 2.07994 -0.00344 0.00000 -0.01175 -0.01228 2.06766 A20 2.10324 -0.00447 0.00000 -0.01869 -0.01922 2.08402 A21 1.95340 -0.00015 0.00000 0.00082 0.00018 1.95357 A22 2.15106 -0.00827 0.00000 -0.03795 -0.04103 2.11002 A23 2.11433 -0.00514 0.00000 -0.01278 -0.01261 2.10172 A24 1.68483 0.05184 0.00000 0.15214 0.15432 1.83915 A25 1.98864 0.00764 0.00000 0.02470 0.02162 2.01026 A26 1.74995 -0.03484 0.00000 -0.10412 -0.10338 1.64657 A27 2.19772 -0.00350 0.00000 -0.01084 -0.01084 2.18688 A28 2.11435 0.03697 0.00000 0.11579 0.11409 2.22844 A29 1.95345 0.02462 0.00000 0.07082 0.07241 2.02586 D1 -0.01603 0.00111 0.00000 0.00250 0.00252 -0.01351 D2 3.11139 0.00301 0.00000 0.00648 0.00649 3.11788 D3 3.13392 -0.00010 0.00000 -0.00004 -0.00006 3.13386 D4 -0.02184 0.00181 0.00000 0.00394 0.00391 -0.01793 D5 -3.13340 -0.00027 0.00000 -0.00031 -0.00030 -3.13370 D6 -0.15677 0.00470 0.00000 0.00944 0.00946 -0.14732 D7 0.00012 0.00089 0.00000 0.00213 0.00218 0.00229 D8 2.97674 0.00586 0.00000 0.01187 0.01193 2.98868 D9 -3.12471 -0.00158 0.00000 -0.00330 -0.00328 -3.12800 D10 0.00493 -0.00123 0.00000 -0.00246 -0.00249 0.00244 D11 0.00314 0.00026 0.00000 0.00052 0.00054 0.00368 D12 3.13278 0.00061 0.00000 0.00136 0.00134 3.13412 D13 -3.12500 -0.00036 0.00000 -0.00111 -0.00103 -3.12603 D14 0.03372 -0.00198 0.00000 -0.00498 -0.00493 0.02879 D15 0.00423 0.00000 0.00000 -0.00020 -0.00017 0.00407 D16 -3.12023 -0.00162 0.00000 -0.00407 -0.00407 -3.12430 D17 -0.05467 0.00471 0.00000 0.01091 0.01089 -0.04378 D18 -3.04767 -0.00236 0.00000 -0.00733 -0.00709 -3.05477 D19 3.10346 0.00315 0.00000 0.00725 0.00718 3.11063 D20 0.11045 -0.00393 0.00000 -0.01099 -0.01080 0.09965 D21 0.03698 -0.00409 0.00000 -0.00924 -0.00927 0.02771 D22 -2.94118 -0.00790 0.00000 -0.01801 -0.01811 -2.95929 D23 3.03178 -0.00022 0.00000 0.00327 0.00353 3.03531 D24 0.05362 -0.00403 0.00000 -0.00550 -0.00531 0.04831 D25 -2.73797 0.01312 0.00000 0.07823 0.07638 -2.66159 D26 0.13080 -0.01219 0.00000 -0.03744 -0.03714 0.09366 D27 1.98410 -0.02135 0.00000 -0.06588 -0.06437 1.91973 D28 0.55356 0.00795 0.00000 0.06287 0.06105 0.61461 D29 -2.86086 -0.01736 0.00000 -0.05280 -0.05247 -2.91332 D30 -1.00755 -0.02652 0.00000 -0.08123 -0.07970 -1.08726 D31 0.11531 0.00293 0.00000 0.01131 0.01114 0.12645 D32 2.65662 -0.01206 0.00000 -0.04331 -0.04316 2.61346 D33 3.08933 0.00751 0.00000 0.02126 0.02110 3.11042 D34 -0.65255 -0.00748 0.00000 -0.03336 -0.03320 -0.68575 D35 0.73415 0.00268 0.00000 0.00838 0.01247 0.74663 D36 2.88702 0.00351 0.00000 0.01276 0.00979 2.89681 D37 -1.76922 0.00340 0.00000 0.01300 0.01437 -1.75484 D38 -2.35163 -0.00429 0.00000 -0.01433 -0.01571 -2.36734 Item Value Threshold Converged? Maximum Force 0.051841 0.000450 NO RMS Force 0.011339 0.000300 NO Maximum Displacement 1.052236 0.001800 NO RMS Displacement 0.209726 0.001200 NO Predicted change in Energy=-4.743865D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.554773 -1.404231 0.627007 2 1 0 1.382597 -2.391736 1.053267 3 6 0 2.653793 -1.151157 -0.150865 4 1 0 3.392036 -1.926647 -0.354295 5 6 0 2.849778 0.138957 -0.725155 6 1 0 3.725894 0.303616 -1.348268 7 6 0 1.935541 1.134219 -0.496363 8 1 0 2.060938 2.122578 -0.938656 9 6 0 0.793045 0.917728 0.343180 10 6 0 0.589009 -0.377150 0.900581 11 6 0 -0.641558 -0.692411 1.552152 12 1 0 -0.779209 -1.700172 1.942413 13 1 0 -1.121717 0.058116 2.182768 14 6 0 -0.190832 1.953761 0.466077 15 1 0 -0.801461 2.045272 1.371291 16 1 0 -0.118486 2.853735 -0.134579 17 16 0 -2.236284 -0.074797 -0.334058 18 8 0 -1.646903 1.333615 -0.392410 19 8 0 -2.051889 -1.097050 -1.333665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089269 0.000000 3 C 1.370027 2.145905 0.000000 4 H 2.147419 2.497075 1.089850 0.000000 5 C 2.426275 3.423421 1.425698 2.167557 0.000000 6 H 3.395912 4.303874 2.167842 2.464450 1.087640 7 C 2.801905 3.890945 2.420371 3.392707 1.370664 8 H 3.891772 4.980656 3.418981 4.302270 2.145368 9 C 2.460139 3.435745 2.826083 3.915571 2.444990 10 C 1.436119 2.170633 2.442940 3.439857 2.832042 11 C 2.487258 2.689571 3.737653 4.629013 4.250497 12 H 2.695431 2.437672 4.058168 4.767121 4.864963 13 H 3.423807 3.680915 4.600289 5.545263 4.922939 14 C 3.788027 4.658735 4.255939 5.344859 3.736022 15 H 4.243214 4.955631 4.947008 6.028200 4.621760 16 H 4.637896 5.583833 4.870826 5.934989 4.065635 17 S 4.130757 4.515437 5.010485 5.925179 5.105553 18 O 4.334253 5.014588 4.972768 6.001806 4.664555 19 O 4.116626 4.378281 4.852359 5.593185 5.091595 6 7 8 9 10 6 H 0.000000 7 C 2.149652 0.000000 8 H 2.499697 1.090047 0.000000 9 C 3.440891 1.434224 2.168483 0.000000 10 C 3.919287 2.459438 3.434823 1.424443 0.000000 11 C 5.336585 3.764894 4.629446 2.472295 1.427665 12 H 5.927874 4.620743 5.566004 3.447162 2.169751 13 H 6.002318 4.205064 4.912696 2.790937 2.181753 14 C 4.621208 2.473743 2.659368 1.434043 2.496015 15 H 5.561142 3.436470 3.679015 2.206992 2.832508 16 H 4.770262 2.703082 2.435367 2.192547 3.465649 17 S 6.059652 4.346515 4.864166 3.258925 3.098069 18 O 5.553514 3.589495 3.830004 2.582131 3.098039 19 O 5.945154 4.645346 5.238070 3.868435 3.533334 11 12 13 14 15 11 C 0.000000 12 H 1.089419 0.000000 13 H 1.091568 1.807390 0.000000 14 C 2.895676 3.984592 2.721588 0.000000 15 H 2.748306 3.788802 2.170218 1.095743 0.000000 16 H 3.961542 5.048615 3.767234 1.084424 1.840574 17 S 2.546053 3.153923 2.755783 2.989839 3.075975 18 O 2.982754 3.925322 2.921345 1.800479 2.081314 19 O 3.237392 3.565972 3.816402 4.001256 4.330651 16 17 18 19 16 H 0.000000 17 S 3.619553 0.000000 18 O 2.171014 1.527875 0.000000 19 O 4.559008 1.441602 2.637823 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 1.690914 -1.393902 0.407388 2 1 0 1.612529 -2.431679 0.728920 3 6 0 2.731342 -0.973313 -0.378480 4 1 0 3.515334 -1.661893 -0.693102 5 6 0 2.804111 0.382041 -0.814753 6 1 0 3.636148 0.680887 -1.448287 7 6 0 1.829560 1.271827 -0.444279 8 1 0 1.860548 2.308457 -0.779899 9 6 0 0.745906 0.877494 0.408478 10 6 0 0.664702 -0.481422 0.827753 11 6 0 -0.507892 -0.960610 1.486257 12 1 0 -0.552016 -2.011901 1.768523 13 1 0 -1.013433 -0.321828 2.212829 14 6 0 -0.305893 1.813454 0.680836 15 1 0 -0.879701 1.759489 1.612762 16 1 0 -0.328384 2.775139 0.180206 17 16 0 -2.228665 -0.273836 -0.260073 18 8 0 -1.749291 1.174975 -0.185577 19 8 0 -2.014320 -1.166064 -1.371919 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6988745 0.7384383 0.6514722 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2132321397 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\fht14\Labs\Year3\Transition States\Method3\rotatedA_productopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996553 -0.068436 -0.045474 -0.011470 Ang= -9.52 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) = 0.462995997100E-02 A.U. after 19 cycles NFock= 18 Conv=0.35D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006476429 -0.004042755 -0.002903896 2 1 0.000454085 0.000200642 -0.000137750 3 6 -0.003792926 -0.004524345 0.004150470 4 1 -0.000235183 -0.000341887 0.000362294 5 6 -0.000837971 0.006456540 -0.001531293 6 1 -0.000388292 0.000632059 0.000103663 7 6 0.004118376 -0.000505176 -0.001399520 8 1 0.000749178 -0.000246967 -0.000560355 9 6 -0.010734097 0.016296610 -0.002410802 10 6 -0.036847646 -0.005066346 0.008761446 11 6 0.011303200 0.012914279 -0.011402774 12 1 -0.004242115 0.005690220 -0.007963844 13 1 -0.000566769 -0.005515469 -0.008519570 14 6 -0.015728682 -0.026239616 -0.010211561 15 1 0.005381939 0.001172959 -0.000256877 16 1 0.002113710 0.001383583 0.000610497 17 16 0.036114859 0.000717940 0.013024009 18 8 0.008365541 -0.007437276 0.010153040 19 8 -0.001703636 0.008455003 0.010132821 ------------------------------------------------------------------- Cartesian Forces: Max 0.036847646 RMS 0.009938821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.091987214 RMS 0.019884903 Search for a local minimum. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 1.91D-02 DEPred=-4.74D-02 R=-4.03D-01 Trust test=-4.03D-01 RLast= 3.46D-01 DXMaxT set to 1.50D-01 ITU= -1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.78914. Iteration 1 RMS(Cart)= 0.15726555 RMS(Int)= 0.00572966 Iteration 2 RMS(Cart)= 0.01192868 RMS(Int)= 0.00015967 Iteration 3 RMS(Cart)= 0.00007517 RMS(Int)= 0.00015616 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00015616 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05842 -0.00031 0.00026 0.00000 0.00026 2.05868 R2 2.58898 -0.00039 -0.00936 0.00000 -0.00936 2.57962 R3 2.71387 0.00367 0.01076 0.00000 0.01076 2.72463 R4 2.05952 0.00002 0.00097 0.00000 0.00097 2.06048 R5 2.69418 0.01077 0.01549 0.00000 0.01549 2.70967 R6 2.05534 -0.00028 -0.00011 0.00000 -0.00011 2.05523 R7 2.59018 -0.00123 -0.01212 0.00000 -0.01212 2.57806 R8 2.05989 0.00009 0.00028 0.00000 0.00028 2.06017 R9 2.71029 -0.00030 0.01514 0.00000 0.01514 2.72543 R10 2.69181 -0.01307 0.00467 0.00000 0.00467 2.69648 R11 2.70995 -0.03755 -0.05001 0.00000 -0.05001 2.65994 R12 2.69790 -0.02122 -0.02001 0.00000 -0.02001 2.67789 R13 2.05870 -0.00758 -0.00486 0.00000 -0.00486 2.05385 R14 2.06276 -0.00846 -0.00296 0.00000 -0.00296 2.05981 R15 2.07065 -0.00639 -0.00903 0.00000 -0.00887 2.06178 R16 2.04926 0.00095 0.00036 0.00000 0.00036 2.04963 R17 3.40241 -0.04884 0.11566 0.00000 0.11589 3.51830 R18 3.93311 -0.00021 0.03361 0.00000 0.03332 3.96643 R19 2.88726 -0.02085 -0.04315 0.00000 -0.04315 2.84411 R20 2.72423 -0.01324 0.00171 0.00000 0.00171 2.72594 A1 2.11350 0.00248 0.00227 0.00000 0.00227 2.11577 A2 2.05728 0.00331 -0.00184 0.00000 -0.00184 2.05544 A3 2.11240 -0.00581 -0.00044 0.00000 -0.00044 2.11196 A4 2.11522 -0.00168 0.00049 0.00000 0.00049 2.11571 A5 2.10150 0.00223 0.00328 0.00000 0.00328 2.10477 A6 2.06642 -0.00058 -0.00380 0.00000 -0.00380 2.06263 A7 2.06974 0.00040 -0.00262 0.00000 -0.00262 2.06712 A8 2.09224 0.00058 0.00054 0.00000 0.00054 2.09278 A9 2.12115 -0.00099 0.00208 0.00000 0.00208 2.12323 A10 2.11054 0.00343 0.00394 0.00000 0.00394 2.11448 A11 2.11699 -0.00885 -0.00197 0.00000 -0.00197 2.11502 A12 2.05558 0.00539 -0.00201 0.00000 -0.00201 2.05357 A13 2.07188 0.01108 0.00139 0.00000 0.00139 2.07328 A14 2.08019 0.04102 0.02379 0.00000 0.02380 2.10399 A15 2.12343 -0.05309 -0.02666 0.00000 -0.02666 2.09677 A16 2.07061 0.00048 -0.00312 0.00000 -0.00312 2.06748 A17 2.10442 0.01999 0.00458 0.00000 0.00458 2.10900 A18 2.09762 -0.02173 -0.00251 0.00000 -0.00251 2.09512 A19 2.06766 0.00466 0.00969 0.00000 0.00978 2.07744 A20 2.08402 0.00377 0.01517 0.00000 0.01526 2.09927 A21 1.95357 -0.00111 -0.00014 0.00000 -0.00003 1.95354 A22 2.11002 0.00704 0.03238 0.00000 0.03295 2.14298 A23 2.10172 0.01113 0.00995 0.00000 0.00991 2.11163 A24 1.83915 -0.09199 -0.12178 0.00000 -0.12218 1.71697 A25 2.01026 -0.01242 -0.01706 0.00000 -0.01658 1.99368 A26 1.64657 0.05553 0.08158 0.00000 0.08148 1.72804 A27 2.18688 0.00301 0.00855 0.00000 0.00855 2.19543 A28 2.22844 -0.06749 -0.09004 0.00000 -0.08977 2.13868 A29 2.02586 -0.04721 -0.05714 0.00000 -0.05740 1.96846 D1 -0.01351 -0.00225 -0.00199 0.00000 -0.00199 -0.01550 D2 3.11788 -0.00602 -0.00512 0.00000 -0.00512 3.11276 D3 3.13386 0.00023 0.00005 0.00000 0.00005 3.13391 D4 -0.01793 -0.00353 -0.00309 0.00000 -0.00308 -0.02101 D5 -3.13370 0.00119 0.00024 0.00000 0.00023 -3.13346 D6 -0.14732 -0.01003 -0.00746 0.00000 -0.00747 -0.15478 D7 0.00229 -0.00121 -0.00172 0.00000 -0.00173 0.00057 D8 2.98868 -0.01244 -0.00941 0.00000 -0.00943 2.97925 D9 -3.12800 0.00316 0.00259 0.00000 0.00259 -3.12541 D10 0.00244 0.00224 0.00196 0.00000 0.00197 0.00441 D11 0.00368 -0.00051 -0.00043 0.00000 -0.00043 0.00325 D12 3.13412 -0.00142 -0.00106 0.00000 -0.00105 3.13306 D13 -3.12603 0.00089 0.00081 0.00000 0.00080 -3.12523 D14 0.02879 0.00368 0.00389 0.00000 0.00388 0.03267 D15 0.00407 -0.00005 0.00013 0.00000 0.00013 0.00419 D16 -3.12430 0.00274 0.00321 0.00000 0.00321 -3.12109 D17 -0.04378 -0.00858 -0.00859 0.00000 -0.00859 -0.05237 D18 -3.05477 0.00385 0.00560 0.00000 0.00556 -3.04921 D19 3.11063 -0.00587 -0.00567 0.00000 -0.00565 3.10498 D20 0.09965 0.00656 0.00852 0.00000 0.00849 0.10814 D21 0.02771 0.00729 0.00732 0.00000 0.00732 0.03503 D22 -2.95929 0.01466 0.01429 0.00000 0.01431 -2.94499 D23 3.03531 0.00203 -0.00279 0.00000 -0.00283 3.03248 D24 0.04831 0.00940 0.00419 0.00000 0.00416 0.05247 D25 -2.66159 0.00297 -0.06027 0.00000 -0.06000 -2.72159 D26 0.09366 0.01775 0.02931 0.00000 0.02927 0.12293 D27 1.91973 0.02901 0.05080 0.00000 0.05057 1.97030 D28 0.61461 0.01053 -0.04818 0.00000 -0.04791 0.56671 D29 -2.91332 0.02531 0.04140 0.00000 0.04136 -2.87196 D30 -1.08726 0.03657 0.06290 0.00000 0.06266 -1.02459 D31 0.12645 -0.00194 -0.00879 0.00000 -0.00876 0.11768 D32 2.61346 0.00958 0.03406 0.00000 0.03403 2.64749 D33 3.11042 -0.01129 -0.01665 0.00000 -0.01663 3.09380 D34 -0.68575 0.00023 0.02620 0.00000 0.02617 -0.65958 D35 0.74663 -0.01361 -0.00984 0.00000 -0.01051 0.73612 D36 2.89681 -0.00557 -0.00773 0.00000 -0.00724 2.88957 D37 -1.75484 -0.00700 -0.01134 0.00000 -0.01158 -1.76642 D38 -2.36734 0.00867 0.01240 0.00000 0.01263 -2.35470 Item Value Threshold Converged? Maximum Force 0.091987 0.000450 NO RMS Force 0.019885 0.000300 NO Maximum Displacement 0.821890 0.001800 NO RMS Displacement 0.165363 0.001200 NO Predicted change in Energy=-1.022953D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.450994 -1.391201 0.556690 2 1 0 1.233744 -2.384239 0.948460 3 6 0 2.558279 -1.158395 -0.206953 4 1 0 3.265345 -1.956396 -0.435296 5 6 0 2.812627 0.146155 -0.745011 6 1 0 3.697292 0.288711 -1.361354 7 6 0 1.945634 1.168104 -0.489818 8 1 0 2.111194 2.164098 -0.901050 9 6 0 0.788916 0.974034 0.349457 10 6 0 0.523986 -0.330405 0.863597 11 6 0 -0.718183 -0.608753 1.486207 12 1 0 -0.920228 -1.619218 1.831717 13 1 0 -1.197023 0.140435 2.116714 14 6 0 -0.155914 2.004180 0.514917 15 1 0 -0.808819 2.072592 1.386366 16 1 0 -0.095407 2.916423 -0.068645 17 16 0 -1.934732 -0.256665 -0.170672 18 8 0 -1.591675 1.197325 -0.353352 19 8 0 -1.616964 -1.320536 -1.091553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089406 0.000000 3 C 1.365075 2.142911 0.000000 4 H 2.143678 2.495043 1.090361 0.000000 5 C 2.431447 3.429812 1.433894 2.172924 0.000000 6 H 3.398066 4.306852 2.173502 2.466711 1.087582 7 C 2.808894 3.898021 2.422384 3.392213 1.364250 8 H 3.898848 4.987782 3.423538 4.304353 2.142066 9 C 2.464878 3.440155 2.826215 3.916115 2.445127 10 C 1.441813 2.174670 2.443358 3.441805 2.837712 11 C 2.486273 2.692868 3.728821 4.623507 4.244389 12 H 2.701921 2.450508 4.058145 4.772008 4.867265 13 H 3.433886 3.694241 4.603117 5.551773 4.926134 14 C 3.756661 4.623562 4.229636 5.319218 3.721815 15 H 4.218172 4.922110 4.931054 6.012488 4.622639 16 H 4.619309 5.558611 4.864702 5.930721 4.072900 17 S 3.644086 3.977218 4.582748 5.477217 4.798910 18 O 4.097129 4.743975 4.774198 5.791659 4.544912 19 O 3.483398 3.663284 4.271002 4.967084 4.678947 6 7 8 9 10 6 H 0.000000 7 C 2.145044 0.000000 8 H 2.498933 1.090195 0.000000 9 C 3.443138 1.442235 2.174497 0.000000 10 C 3.924741 2.469483 3.443218 1.426915 0.000000 11 C 5.330147 3.762687 4.625264 2.463485 1.417076 12 H 5.929366 4.622970 5.565160 3.441398 2.164266 13 H 6.006103 4.210274 4.913899 2.786043 2.180335 14 C 4.616322 2.474878 2.677744 1.407580 2.456446 15 H 5.571108 3.453285 3.710407 2.198811 2.797150 16 H 4.791716 2.720268 2.475475 2.174790 3.434328 17 S 5.782288 4.145969 4.771064 3.033712 2.668416 18 O 5.460295 3.540061 3.865988 2.492191 2.879400 19 O 5.559117 4.387199 5.106674 3.623509 3.063762 11 12 13 14 15 11 C 0.000000 12 H 1.086848 0.000000 13 H 1.090004 1.803944 0.000000 14 C 2.843759 3.930286 2.668934 0.000000 15 H 2.684734 3.720243 2.101748 1.091049 0.000000 16 H 3.902855 4.986355 3.700738 1.084616 1.827036 17 S 2.085474 2.625896 2.435988 2.957303 3.019517 18 O 2.721925 3.627434 2.715509 1.861805 2.098946 19 O 2.821220 3.019959 3.550178 3.971039 4.278610 16 17 18 19 16 H 0.000000 17 S 3.669061 0.000000 18 O 2.296774 1.505040 0.000000 19 O 4.616632 1.442505 2.623967 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 1.401689 -1.379759 0.544083 2 1 0 1.197323 -2.386171 0.907640 3 6 0 2.529760 -1.101706 -0.172558 4 1 0 3.266397 -1.875672 -0.389881 5 6 0 2.768083 0.220076 -0.674700 6 1 0 3.670775 0.398936 -1.254346 7 6 0 1.864561 1.213045 -0.432136 8 1 0 2.017933 2.221442 -0.817024 9 6 0 0.683243 0.970815 0.358975 10 6 0 0.435233 -0.350638 0.836824 11 6 0 -0.821097 -0.674861 1.406577 12 1 0 -1.008080 -1.697323 1.724142 13 1 0 -1.343338 0.048020 2.033327 14 6 0 -0.294928 1.971774 0.509118 15 1 0 -0.981350 2.004619 1.356546 16 1 0 -0.237809 2.897260 -0.053561 17 16 0 -1.984507 -0.320854 -0.287637 18 8 0 -1.674849 1.145241 -0.428420 19 8 0 -1.603775 -1.356481 -1.216798 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7217052 0.8620214 0.7209109 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 345.1204328638 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\rotatedA_productopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999881 -0.011449 -0.010260 -0.001446 Ang= -1.77 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997701 0.057065 0.035214 0.009835 Ang= 7.77 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) = -0.177600143146E-01 A.U. after 16 cycles NFock= 15 Conv=0.50D-08 -V/T= 0.9995 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 -0.004177960 0.001845425 0.004443166 2 1 0.000266511 -0.000109843 -0.000174432 3 6 0.003301235 0.003526442 -0.003220954 4 1 -0.000256150 -0.000153447 0.000142595 5 6 0.001547184 -0.005747958 0.000937085 6 1 -0.000135749 0.000290016 -0.000178744 7 6 -0.004340964 0.003545862 0.004743202 8 1 0.000239143 -0.000203061 -0.000342047 9 6 0.013894541 -0.008799376 -0.001202394 10 6 0.011882687 0.001304908 -0.003306024 11 6 -0.019793295 0.002625530 -0.013598239 12 1 0.000797024 0.000280538 0.001004668 13 1 0.004111738 -0.001703302 0.005681751 14 6 -0.040770866 -0.013392934 -0.019750739 15 1 0.005436537 0.002503674 0.002851014 16 1 0.000427024 0.000521437 -0.000396186 17 16 0.000596509 -0.015506081 0.008692762 18 8 0.026290604 0.029091741 0.014079229 19 8 0.000684247 0.000080427 -0.000405713 ------------------------------------------------------------------- Cartesian Forces: Max 0.040770866 RMS 0.009874035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032028365 RMS 0.006148497 Search for a local minimum. Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 2 4 ITU= 0 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00558 0.00701 0.00854 0.01074 0.01449 Eigenvalues --- 0.01627 0.01882 0.02078 0.02294 0.02311 Eigenvalues --- 0.02758 0.02846 0.03058 0.03289 0.03406 Eigenvalues --- 0.06110 0.06667 0.07740 0.08397 0.09375 Eigenvalues --- 0.10063 0.10325 0.10877 0.10939 0.11149 Eigenvalues --- 0.11332 0.14219 0.14789 0.14986 0.16469 Eigenvalues --- 0.19730 0.24308 0.26245 0.26314 0.26667 Eigenvalues --- 0.27172 0.27362 0.27638 0.28035 0.29228 Eigenvalues --- 0.33228 0.40326 0.42025 0.44559 0.46676 Eigenvalues --- 0.51161 0.64167 0.66138 0.68823 0.71444 Eigenvalues --- 2.62444 RFO step: Lambda=-2.53875667D-02 EMin= 5.57687887D-03 Quartic linear search produced a step of -0.00237. Maximum step size ( 0.150) exceeded in Quadratic search. -- Step size scaled by 0.308 Iteration 1 RMS(Cart)= 0.01835266 RMS(Int)= 0.00065541 Iteration 2 RMS(Cart)= 0.00062888 RMS(Int)= 0.00038258 Iteration 3 RMS(Cart)= 0.00000092 RMS(Int)= 0.00038258 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05868 -0.00002 0.00000 0.00019 0.00019 2.05887 R2 2.57962 0.00359 -0.00001 0.01069 0.01068 2.59030 R3 2.72463 -0.00359 0.00001 -0.01824 -0.01822 2.70641 R4 2.06048 -0.00008 0.00000 0.00024 0.00024 2.06072 R5 2.70967 -0.00217 0.00001 -0.01416 -0.01416 2.69550 R6 2.05523 0.00003 0.00000 0.00018 0.00018 2.05541 R7 2.57806 0.00383 -0.00001 0.01011 0.01009 2.58814 R8 2.06017 -0.00002 0.00000 -0.00004 -0.00004 2.06013 R9 2.72543 -0.00436 0.00001 -0.01426 -0.01425 2.71118 R10 2.69648 -0.00730 0.00000 -0.02505 -0.02503 2.67144 R11 2.65994 0.00793 -0.00003 0.03732 0.03729 2.69723 R12 2.67789 0.00977 -0.00001 0.04182 0.04180 2.71969 R13 2.05385 -0.00009 0.00000 0.00552 0.00552 2.05936 R14 2.05981 0.00031 0.00000 0.00792 0.00792 2.06773 R15 2.06178 0.00110 -0.00001 0.00575 0.00579 2.06757 R16 2.04963 0.00068 0.00000 0.00133 0.00133 2.05096 R17 3.51830 -0.03203 0.00007 -0.09952 -0.09946 3.41884 R18 3.96643 -0.00596 0.00002 -0.02472 -0.02471 3.94172 R19 2.84411 0.01562 -0.00003 0.05246 0.05243 2.89655 R20 2.72594 0.00035 0.00000 0.01660 0.01660 2.74254 A1 2.11577 0.00057 0.00000 -0.00131 -0.00132 2.11445 A2 2.05544 0.00129 0.00000 0.00567 0.00566 2.06110 A3 2.11196 -0.00186 0.00000 -0.00439 -0.00438 2.10758 A4 2.11571 -0.00011 0.00000 -0.00176 -0.00175 2.11396 A5 2.10477 -0.00043 0.00000 -0.00235 -0.00236 2.10241 A6 2.06263 0.00053 0.00000 0.00408 0.00408 2.06671 A7 2.06712 0.00046 0.00000 0.00362 0.00363 2.07074 A8 2.09278 -0.00025 0.00000 -0.00202 -0.00205 2.09074 A9 2.12323 -0.00021 0.00000 -0.00162 -0.00161 2.12162 A10 2.11448 0.00066 0.00000 -0.00129 -0.00128 2.11320 A11 2.11502 -0.00220 0.00000 -0.00269 -0.00270 2.11232 A12 2.05357 0.00152 0.00000 0.00397 0.00397 2.05755 A13 2.07328 0.00271 0.00000 0.00270 0.00272 2.07600 A14 2.10399 0.00951 0.00002 -0.00474 -0.00473 2.09926 A15 2.09677 -0.01253 -0.00002 0.00151 0.00148 2.09825 A16 2.06748 0.00193 0.00000 0.00865 0.00865 2.07613 A17 2.10900 0.00524 0.00000 0.00119 0.00115 2.11015 A18 2.09512 -0.00767 0.00000 -0.01172 -0.01176 2.08336 A19 2.07744 -0.00098 0.00001 -0.02254 -0.02427 2.05317 A20 2.09927 -0.00257 0.00001 -0.02659 -0.02831 2.07097 A21 1.95354 -0.00042 0.00000 -0.00758 -0.00979 1.94375 A22 2.14298 -0.00071 0.00002 -0.00791 -0.00821 2.13476 A23 2.11163 0.00142 0.00001 -0.01055 -0.01074 2.10089 A24 1.71697 -0.01721 -0.00008 0.00895 0.00892 1.72589 A25 1.99368 -0.00201 -0.00001 0.00816 0.00783 2.00150 A26 1.72804 0.01178 0.00005 -0.00286 -0.00276 1.72529 A27 2.19543 -0.00164 0.00001 -0.04289 -0.04288 2.15255 A28 2.13868 -0.01307 -0.00006 -0.00055 -0.00068 2.13800 A29 1.96846 -0.01100 -0.00004 -0.01060 -0.01052 1.95795 D1 -0.01550 -0.00081 0.00000 -0.00309 -0.00309 -0.01860 D2 3.11276 -0.00208 0.00000 -0.00535 -0.00536 3.10739 D3 3.13391 0.00020 0.00000 0.00117 0.00116 3.13508 D4 -0.02101 -0.00107 0.00000 -0.00109 -0.00111 -0.02212 D5 -3.13346 0.00064 0.00000 0.00488 0.00491 -3.12856 D6 -0.15478 -0.00357 0.00000 -0.00938 -0.00943 -0.16421 D7 0.00057 -0.00033 0.00000 0.00073 0.00075 0.00132 D8 2.97925 -0.00454 -0.00001 -0.01352 -0.01358 2.96567 D9 -3.12541 0.00107 0.00000 0.00183 0.00184 -3.12357 D10 0.00441 0.00069 0.00000 -0.00032 -0.00031 0.00409 D11 0.00325 -0.00017 0.00000 -0.00041 -0.00042 0.00283 D12 3.13306 -0.00055 0.00000 -0.00256 -0.00257 3.13050 D13 -3.12523 0.00031 0.00000 0.00177 0.00176 -3.12347 D14 0.03267 0.00107 0.00000 0.00198 0.00199 0.03466 D15 0.00419 -0.00007 0.00000 -0.00041 -0.00041 0.00378 D16 -3.12109 0.00068 0.00000 -0.00020 -0.00019 -3.12128 D17 -0.05237 -0.00253 -0.00001 -0.00243 -0.00244 -0.05481 D18 -3.04921 0.00096 0.00000 0.00153 0.00152 -3.04769 D19 3.10498 -0.00180 0.00000 -0.00217 -0.00218 3.10280 D20 0.10814 0.00170 0.00001 0.00178 0.00179 0.10993 D21 0.03503 0.00217 0.00000 0.00114 0.00114 0.03617 D22 -2.94499 0.00511 0.00001 0.01405 0.01404 -2.93094 D23 3.03248 0.00056 0.00000 -0.00334 -0.00335 3.02913 D24 0.05247 0.00350 0.00000 0.00957 0.00956 0.06202 D25 -2.72159 0.00945 -0.00004 0.04419 0.04411 -2.67748 D26 0.12293 0.00370 0.00002 0.00265 0.00273 0.12566 D27 1.97030 0.00696 0.00003 0.00174 0.00178 1.97208 D28 0.56671 0.01171 -0.00003 0.04811 0.04802 0.61473 D29 -2.87196 0.00596 0.00003 0.00657 0.00665 -2.86532 D30 -1.02459 0.00921 0.00004 0.00566 0.00570 -1.01889 D31 0.11768 0.00273 -0.00001 0.03569 0.03504 0.15272 D32 2.64749 -0.00456 0.00002 -0.06907 -0.06848 2.57901 D33 3.09380 -0.00064 -0.00001 0.02313 0.02255 3.11635 D34 -0.65958 -0.00792 0.00002 -0.08164 -0.08098 -0.74055 D35 0.73612 -0.00080 0.00000 0.01196 0.01207 0.74818 D36 2.88957 -0.00094 -0.00001 0.00264 0.00255 2.89212 D37 -1.76642 -0.00012 -0.00001 0.00477 0.00463 -1.76179 D38 -2.35470 0.00099 0.00001 0.00216 0.00230 -2.35241 Item Value Threshold Converged? Maximum Force 0.032028 0.000450 NO RMS Force 0.006148 0.000300 NO Maximum Displacement 0.061861 0.001800 NO RMS Displacement 0.018497 0.001200 NO Predicted change in Energy=-7.130814D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.448211 -1.390594 0.555219 2 1 0 1.228713 -2.384767 0.943120 3 6 0 2.564184 -1.156817 -0.205600 4 1 0 3.271659 -1.956056 -0.428889 5 6 0 2.815583 0.141281 -0.740718 6 1 0 3.701183 0.289692 -1.354500 7 6 0 1.938580 1.162653 -0.488861 8 1 0 2.101325 2.158657 -0.901133 9 6 0 0.787049 0.960466 0.342669 10 6 0 0.528336 -0.333301 0.850299 11 6 0 -0.745471 -0.610524 1.460096 12 1 0 -0.923800 -1.623507 1.820175 13 1 0 -1.177234 0.134409 2.135311 14 6 0 -0.176913 2.000893 0.502391 15 1 0 -0.804310 2.084937 1.394799 16 1 0 -0.109971 2.906885 -0.091425 17 16 0 -1.936022 -0.256950 -0.137937 18 8 0 -1.574302 1.218841 -0.339512 19 8 0 -1.587733 -1.299950 -1.085082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089508 0.000000 3 C 1.370727 2.147301 0.000000 4 H 2.147831 2.497965 1.090486 0.000000 5 C 2.428127 3.425549 1.426398 2.168885 0.000000 6 H 3.397980 4.306379 2.169130 2.466704 1.087676 7 C 2.801720 3.890844 2.419000 3.392203 1.369587 8 H 3.891619 4.980504 3.419119 4.303900 2.146091 9 C 2.451488 3.427272 2.818101 3.908284 2.441259 10 C 1.432169 2.169713 2.436755 3.434454 2.826316 11 C 2.497910 2.704183 3.745237 4.638540 4.253223 12 H 2.698295 2.445823 4.060492 4.771871 4.863707 13 H 3.422759 3.681867 4.598406 5.544169 4.920791 14 C 3.761117 4.626450 4.240990 5.330795 3.736109 15 H 4.225879 4.931069 4.941356 6.022373 4.630536 16 H 4.616752 5.555532 4.865985 5.932747 4.077869 17 S 3.635745 3.963816 4.589792 5.485577 4.806214 18 O 4.092099 4.742154 4.773756 5.794073 4.537972 19 O 3.451921 3.636317 4.246456 4.947197 4.645959 6 7 8 9 10 6 H 0.000000 7 C 2.148991 0.000000 8 H 2.501623 1.090173 0.000000 9 C 3.438385 1.434693 2.170259 0.000000 10 C 3.913594 2.453572 3.428070 1.413668 0.000000 11 C 5.339014 3.761213 4.620391 2.462778 1.439198 12 H 5.927003 4.613844 5.555328 3.433213 2.171173 13 H 6.000154 4.201412 4.905764 2.784663 2.186087 14 C 4.627729 2.482043 2.680510 1.427313 2.463104 15 H 5.575035 3.452858 3.703978 2.214461 2.814303 16 H 4.792697 2.719717 2.470890 2.186693 3.434107 17 S 5.792834 4.141372 4.766319 3.021291 2.656219 18 O 5.451995 3.516503 3.835218 2.471458 2.871564 19 O 5.529212 4.342209 5.060134 3.575968 3.026195 11 12 13 14 15 11 C 0.000000 12 H 1.089768 0.000000 13 H 1.094193 1.803832 0.000000 14 C 2.839006 3.928190 2.674104 0.000000 15 H 2.696893 3.734673 2.119431 1.094113 0.000000 16 H 3.896568 4.984074 3.712685 1.085320 1.834821 17 S 2.023891 2.593506 2.428287 2.932975 3.019020 18 O 2.696688 3.628546 2.731008 1.809172 2.085867 19 O 2.768148 2.997669 3.549201 3.925055 4.268609 16 17 18 19 16 H 0.000000 17 S 3.653283 0.000000 18 O 2.248400 1.532786 0.000000 19 O 4.568216 1.451289 2.626855 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 1.404194 -1.374606 0.538724 2 1 0 1.202375 -2.386349 0.888969 3 6 0 2.544259 -1.081643 -0.163642 4 1 0 3.288469 -1.849887 -0.376040 5 6 0 2.773914 0.239037 -0.651162 6 1 0 3.680375 0.434742 -1.219552 7 6 0 1.851420 1.222675 -0.411935 8 1 0 1.997604 2.235041 -0.789061 9 6 0 0.671588 0.958041 0.360276 10 6 0 0.435711 -0.357768 0.820130 11 6 0 -0.853660 -0.695094 1.363290 12 1 0 -1.012475 -1.723444 1.687123 13 1 0 -1.340931 0.015160 2.038099 14 6 0 -0.334265 1.960444 0.504042 15 1 0 -1.003518 1.997627 1.368797 16 1 0 -0.272466 2.884890 -0.061202 17 16 0 -1.983118 -0.335896 -0.277270 18 8 0 -1.664445 1.156411 -0.421838 19 8 0 -1.556620 -1.338905 -1.235556 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7399505 0.8674449 0.7231514 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 345.6753608802 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\fht14\Labs\Year3\Transition States\Method3\rotatedA_productopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.004175 0.002995 -0.003288 Ang= -0.70 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) = -0.261814141185E-01 A.U. after 17 cycles NFock= 16 Conv=0.79D-08 -V/T= 0.9992 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 -0.003560022 0.000889833 0.004973880 2 1 0.000454360 -0.000178654 -0.000301422 3 6 0.003604305 0.002960465 -0.003000346 4 1 -0.000459515 -0.000247190 0.000257900 5 6 0.001702351 -0.005609874 0.000818390 6 1 -0.000199714 0.000539189 -0.000284392 7 6 -0.003944414 0.004780758 0.005463987 8 1 0.000479509 -0.000320898 -0.000552344 9 6 0.013831164 -0.001794434 -0.002918831 10 6 0.005516166 -0.002945032 -0.000502763 11 6 -0.017225508 0.005015556 -0.014930350 12 1 0.000318383 0.000858647 0.000298190 13 1 0.004622783 -0.002912859 0.005244059 14 6 -0.050559761 -0.023175419 -0.026036590 15 1 0.007956046 0.003244230 0.002770035 16 1 0.000723513 0.000553427 0.000021445 17 16 0.002781573 -0.018608651 0.008393956 18 8 0.034090660 0.034714909 0.019078924 19 8 -0.000131878 0.002235996 0.001206273 ------------------------------------------------------------------- Cartesian Forces: Max 0.050559761 RMS 0.011873107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042691071 RMS 0.007563617 Search for a local minimum. Step number 5 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 2 4 5 DE= -8.42D-03 DEPred=-7.13D-03 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 2.02D-01 DXNew= 2.5227D-01 6.0511D-01 Trust test= 1.18D+00 RLast= 2.02D-01 DXMaxT set to 2.52D-01 ITU= 1 0 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- -0.08124 0.00558 0.00702 0.00853 0.01075 Eigenvalues --- 0.01432 0.01740 0.01891 0.02048 0.02295 Eigenvalues --- 0.02310 0.02768 0.02858 0.03057 0.03275 Eigenvalues --- 0.03389 0.06532 0.07078 0.08159 0.08758 Eigenvalues --- 0.09731 0.10316 0.10861 0.10938 0.11144 Eigenvalues --- 0.11311 0.14033 0.14788 0.14917 0.16455 Eigenvalues --- 0.19606 0.22909 0.25464 0.26245 0.26431 Eigenvalues --- 0.26754 0.27206 0.27505 0.27973 0.28040 Eigenvalues --- 0.31264 0.40309 0.42044 0.44075 0.46472 Eigenvalues --- 0.50255 0.62775 0.64168 0.67816 0.70884 Eigenvalues --- 0.82271 RFO step: Lambda=-1.08642062D-01 EMin=-8.12424140D-02 Skip linear search -- no minimum in search direction. Maximum step size ( 0.252) exceeded in Quadratic search. -- Step size scaled by 0.421 Iteration 1 RMS(Cart)= 0.05606732 RMS(Int)= 0.00231312 Iteration 2 RMS(Cart)= 0.00529508 RMS(Int)= 0.00028066 Iteration 3 RMS(Cart)= 0.00000686 RMS(Int)= 0.00028062 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05887 -0.00004 0.00000 -0.00065 -0.00065 2.05822 R2 2.59030 0.00413 0.00000 0.01276 0.01275 2.60305 R3 2.70641 -0.00272 0.00000 -0.01505 -0.01504 2.69137 R4 2.06072 -0.00017 0.00000 -0.00070 -0.00070 2.06002 R5 2.69550 -0.00058 0.00000 -0.00998 -0.00999 2.68551 R6 2.05541 0.00007 0.00000 0.00033 0.00033 2.05574 R7 2.58814 0.00447 0.00000 0.01381 0.01381 2.60195 R8 2.06013 -0.00001 0.00000 -0.00054 -0.00054 2.05959 R9 2.71118 -0.00445 0.00000 -0.02060 -0.02059 2.69059 R10 2.67144 -0.00417 0.00000 0.00064 0.00066 2.67210 R11 2.69723 0.00332 0.00000 0.03124 0.03124 2.72847 R12 2.71969 0.00632 0.00000 0.03294 0.03294 2.75263 R13 2.05936 -0.00075 0.00000 0.00158 0.00158 2.06095 R14 2.06773 -0.00057 0.00000 0.00387 0.00387 2.07160 R15 2.06757 0.00051 0.00000 0.00548 0.00595 2.07352 R16 2.05096 0.00049 0.00000 0.00124 0.00124 2.05220 R17 3.41884 -0.04269 0.00000 -0.22074 -0.22050 3.19834 R18 3.94172 -0.00738 0.00000 -0.04070 -0.04114 3.90057 R19 2.89655 0.01640 0.00000 0.06695 0.06695 2.96350 R20 2.74254 -0.00243 0.00000 0.00164 0.00164 2.74418 A1 2.11445 0.00067 0.00000 -0.00015 -0.00015 2.11430 A2 2.06110 0.00189 0.00000 0.00778 0.00778 2.06888 A3 2.10758 -0.00257 0.00000 -0.00766 -0.00766 2.09992 A4 2.11396 -0.00061 0.00000 -0.00402 -0.00401 2.10995 A5 2.10241 0.00009 0.00000 0.00071 0.00069 2.10310 A6 2.06671 0.00051 0.00000 0.00327 0.00328 2.06999 A7 2.07074 0.00041 0.00000 0.00245 0.00246 2.07321 A8 2.09074 0.00039 0.00000 0.00309 0.00306 2.09380 A9 2.12162 -0.00081 0.00000 -0.00554 -0.00553 2.11609 A10 2.11320 0.00085 0.00000 -0.00068 -0.00068 2.11252 A11 2.11232 -0.00326 0.00000 -0.00827 -0.00828 2.10405 A12 2.05755 0.00239 0.00000 0.00894 0.00894 2.06649 A13 2.07600 0.00355 0.00000 0.00680 0.00683 2.08283 A14 2.09926 0.01343 0.00000 0.02575 0.02574 2.12500 A15 2.09825 -0.01733 0.00000 -0.03235 -0.03237 2.06588 A16 2.07613 0.00166 0.00000 0.00517 0.00519 2.08132 A17 2.11015 0.00733 0.00000 0.01698 0.01695 2.12710 A18 2.08336 -0.00960 0.00000 -0.02315 -0.02315 2.06020 A19 2.05317 -0.00060 0.00000 -0.00354 -0.00374 2.04943 A20 2.07097 -0.00310 0.00000 -0.01537 -0.01557 2.05539 A21 1.94375 -0.00085 0.00000 -0.00435 -0.00461 1.93914 A22 2.13476 -0.00213 0.00000 -0.02424 -0.02558 2.10919 A23 2.10089 0.00251 0.00000 0.00064 -0.00015 2.10074 A24 1.72589 -0.02186 0.00000 -0.00410 -0.00427 1.72162 A25 2.00150 -0.00258 0.00000 -0.00065 -0.00193 1.99958 A26 1.72529 0.01414 0.00000 -0.00028 -0.00025 1.72503 A27 2.15255 -0.00207 0.00000 -0.01977 -0.01977 2.13277 A28 2.13800 -0.01650 0.00000 -0.02350 -0.02378 2.11422 A29 1.95795 -0.01372 0.00000 -0.02521 -0.02467 1.93327 D1 -0.01860 -0.00092 0.00000 -0.00143 -0.00144 -0.02004 D2 3.10739 -0.00245 0.00000 -0.00444 -0.00444 3.10295 D3 3.13508 0.00023 0.00000 0.00106 0.00106 3.13614 D4 -0.02212 -0.00130 0.00000 -0.00195 -0.00195 -0.02407 D5 -3.12856 0.00078 0.00000 0.00190 0.00192 -3.12663 D6 -0.16421 -0.00414 0.00000 -0.00693 -0.00697 -0.17118 D7 0.00132 -0.00034 0.00000 -0.00057 -0.00056 0.00076 D8 2.96567 -0.00526 0.00000 -0.00940 -0.00945 2.95621 D9 -3.12357 0.00130 0.00000 0.00246 0.00246 -3.12111 D10 0.00409 0.00084 0.00000 0.00189 0.00189 0.00598 D11 0.00283 -0.00020 0.00000 -0.00053 -0.00054 0.00229 D12 3.13050 -0.00066 0.00000 -0.00111 -0.00111 3.12939 D13 -3.12347 0.00040 0.00000 -0.00008 -0.00010 -3.12357 D14 0.03466 0.00124 0.00000 0.00079 0.00078 0.03543 D15 0.00378 -0.00007 0.00000 -0.00060 -0.00061 0.00317 D16 -3.12128 0.00078 0.00000 0.00027 0.00026 -3.12102 D17 -0.05481 -0.00297 0.00000 -0.00343 -0.00342 -0.05823 D18 -3.04769 0.00117 0.00000 -0.00209 -0.00216 -3.04984 D19 3.10280 -0.00213 0.00000 -0.00250 -0.00248 3.10032 D20 0.10993 0.00200 0.00000 -0.00117 -0.00122 0.10871 D21 0.03617 0.00255 0.00000 0.00355 0.00356 0.03973 D22 -2.93094 0.00566 0.00000 0.00815 0.00810 -2.92284 D23 3.02913 0.00110 0.00000 0.00729 0.00729 3.03643 D24 0.06202 0.00421 0.00000 0.01189 0.01183 0.07385 D25 -2.67748 0.01251 0.00000 0.08139 0.08134 -2.59615 D26 0.12566 0.00421 0.00000 -0.00512 -0.00496 0.12070 D27 1.97208 0.00779 0.00000 -0.00793 -0.00809 1.96399 D28 0.61473 0.01487 0.00000 0.07931 0.07929 0.69402 D29 -2.86532 0.00657 0.00000 -0.00720 -0.00700 -2.87232 D30 -1.01889 0.01014 0.00000 -0.01001 -0.01013 -1.02903 D31 0.15272 0.00221 0.00000 0.00642 0.00635 0.15907 D32 2.57901 -0.00464 0.00000 -0.02855 -0.02847 2.55054 D33 3.11635 -0.00158 0.00000 0.00042 0.00034 3.11669 D34 -0.74055 -0.00843 0.00000 -0.03455 -0.03448 -0.77503 D35 0.74818 -0.00239 0.00000 -0.00831 -0.00785 0.74033 D36 2.89212 -0.00196 0.00000 -0.00889 -0.00929 2.88283 D37 -1.76179 -0.00075 0.00000 0.00144 0.00065 -1.76115 D38 -2.35241 0.00107 0.00000 -0.00161 -0.00082 -2.35322 Item Value Threshold Converged? Maximum Force 0.042691 0.000450 NO RMS Force 0.007564 0.000300 NO Maximum Displacement 0.342840 0.001800 NO RMS Displacement 0.060370 0.001200 NO Predicted change in Energy=-1.933076D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.423831 -1.394072 0.549384 2 1 0 1.202382 -2.387476 0.937182 3 6 0 2.547117 -1.161121 -0.213113 4 1 0 3.251893 -1.963687 -0.431122 5 6 0 2.798489 0.129880 -0.751335 6 1 0 3.684033 0.278015 -1.365576 7 6 0 1.919156 1.160546 -0.505701 8 1 0 2.086037 2.153240 -0.923508 9 6 0 0.777903 0.956768 0.320866 10 6 0 0.514607 -0.334979 0.832240 11 6 0 -0.788669 -0.580400 1.434736 12 1 0 -0.989724 -1.586570 1.804357 13 1 0 -1.185908 0.178242 2.119141 14 6 0 -0.219450 1.984244 0.505979 15 1 0 -0.774961 2.065796 1.448708 16 1 0 -0.176706 2.901566 -0.073705 17 16 0 -1.805015 -0.294732 -0.094748 18 8 0 -1.509640 1.232846 -0.291099 19 8 0 -1.406311 -1.291857 -1.072266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089164 0.000000 3 C 1.377475 2.153006 0.000000 4 H 2.151200 2.500469 1.090114 0.000000 5 C 2.429812 3.425745 1.421111 2.165903 0.000000 6 H 3.401685 4.308843 2.166071 2.466816 1.087853 7 C 2.807957 3.896682 2.422824 3.397437 1.376893 8 H 3.897608 4.986092 3.420854 4.307058 2.152026 9 C 2.448651 3.426951 2.810819 3.900663 2.432309 10 C 1.424210 2.167208 2.430302 3.426588 2.817786 11 C 2.518147 2.734477 3.765648 4.660584 4.260411 12 H 2.727134 2.489733 4.093951 4.809459 4.881426 13 H 3.427396 3.699171 4.600954 5.548493 4.910946 14 C 3.757030 4.617301 4.250212 5.339900 3.758651 15 H 4.196922 4.899303 4.920451 5.998837 4.621418 16 H 4.626280 5.558574 4.893268 5.962694 4.122282 17 S 3.471153 3.806428 4.439109 5.335810 4.669438 18 O 4.026458 4.687267 4.711097 5.736691 4.470831 19 O 3.263418 3.470380 4.047817 4.749872 4.450245 6 7 8 9 10 6 H 0.000000 7 C 2.152449 0.000000 8 H 2.503094 1.089887 0.000000 9 C 3.427883 1.423797 2.165924 0.000000 10 C 3.905306 2.449375 3.426846 1.414015 0.000000 11 C 5.346371 3.758790 4.614979 2.461247 1.456627 12 H 5.947197 4.620021 5.557673 3.434213 2.185064 13 H 5.989117 4.182838 4.885074 2.774247 2.193459 14 C 4.653075 2.505117 2.717952 1.443844 2.454400 15 H 5.567672 3.449269 3.717574 2.216609 2.794054 16 H 4.843269 2.758697 2.530249 2.202091 3.431308 17 S 5.663275 4.019473 4.671155 2.900078 2.498314 18 O 5.388918 3.436266 3.765097 2.384024 2.795987 19 O 5.334991 4.170612 4.907883 3.430440 2.869265 11 12 13 14 15 11 C 0.000000 12 H 1.090606 0.000000 13 H 1.096242 1.803368 0.000000 14 C 2.786395 3.876831 2.607293 0.000000 15 H 2.646269 3.675920 2.044803 1.097260 0.000000 16 H 3.843694 4.932695 3.639170 1.085975 1.836889 17 S 1.858464 2.437241 2.346978 2.840532 3.002559 18 O 2.605027 3.551106 2.650707 1.692490 2.064095 19 O 2.678191 2.921534 3.520632 3.825223 4.245909 16 17 18 19 16 H 0.000000 17 S 3.587221 0.000000 18 O 2.146765 1.568214 0.000000 19 O 4.482616 1.452158 2.644811 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 1.354205 -1.349415 0.572848 2 1 0 1.156005 -2.361853 0.922082 3 6 0 2.517981 -1.041927 -0.096866 4 1 0 3.277737 -1.802626 -0.277028 5 6 0 2.741863 0.272825 -0.587639 6 1 0 3.662150 0.480097 -1.129426 7 6 0 1.794394 1.251853 -0.388538 8 1 0 1.940542 2.261584 -0.771861 9 6 0 0.606406 0.971025 0.344277 10 6 0 0.372705 -0.344411 0.807363 11 6 0 -0.957657 -0.669445 1.303600 12 1 0 -1.133523 -1.693163 1.636006 13 1 0 -1.443889 0.051381 1.971235 14 6 0 -0.453883 1.942441 0.473986 15 1 0 -1.082060 1.972983 1.373120 16 1 0 -0.415303 2.874664 -0.081723 17 16 0 -1.869762 -0.397675 -0.292674 18 8 0 -1.639970 1.147123 -0.434414 19 8 0 -1.347724 -1.349366 -1.257311 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7618260 0.9206309 0.7571721 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 348.9557672168 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\fht14\Labs\Year3\Transition States\Method3\rotatedA_productopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999814 0.003298 0.015327 -0.011200 Ang= 2.21 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) = -0.377136300232E-01 A.U. after 18 cycles NFock= 17 Conv=0.30D-08 -V/T= 0.9989 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 -0.005697063 0.003338026 0.006606936 2 1 0.000600910 -0.000190495 -0.000375038 3 6 0.004526429 0.005508251 -0.004295205 4 1 -0.000518045 -0.000315558 0.000304063 5 6 0.001384176 -0.008345426 0.001698083 6 1 -0.000231960 0.000586850 -0.000366450 7 6 -0.004748095 0.004991158 0.007493242 8 1 0.000424776 -0.000432384 -0.000567422 9 6 0.020135661 -0.007074703 -0.000248554 10 6 0.021386391 -0.001167993 0.001837030 11 6 -0.005256189 -0.002326802 -0.003610442 12 1 0.003395813 -0.002207016 0.005803157 13 1 0.005307731 -0.002046926 0.010294461 14 6 -0.059704932 -0.024954199 -0.032224419 15 1 0.009613267 0.005208924 0.003294822 16 1 0.003182885 0.002034248 0.000725200 17 16 -0.034064536 -0.015236843 -0.014266726 18 8 0.036591908 0.043075089 0.019653814 19 8 0.003670872 -0.000444202 -0.001756552 ------------------------------------------------------------------- Cartesian Forces: Max 0.059704932 RMS 0.014541848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.089354154 RMS 0.017683904 Search for a local minimum. Step number 6 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 2 4 5 6 DE= -1.15D-02 DEPred=-1.93D-02 R= 5.97D-01 TightC=F SS= 1.41D+00 RLast= 2.82D-01 DXNew= 4.2426D-01 8.4478D-01 Trust test= 5.97D-01 RLast= 2.82D-01 DXMaxT set to 4.24D-01 ITU= 1 1 0 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00111 0.00561 0.00709 0.00856 0.01077 Eigenvalues --- 0.01441 0.01781 0.01992 0.02286 0.02310 Eigenvalues --- 0.02756 0.02869 0.03014 0.03187 0.03331 Eigenvalues --- 0.05322 0.06577 0.07133 0.08382 0.09273 Eigenvalues --- 0.09938 0.10328 0.10868 0.10938 0.11146 Eigenvalues --- 0.11314 0.14787 0.14875 0.15365 0.16541 Eigenvalues --- 0.20249 0.23296 0.25707 0.26245 0.26537 Eigenvalues --- 0.26836 0.27290 0.27536 0.28005 0.28048 Eigenvalues --- 0.39988 0.40339 0.42327 0.44650 0.50124 Eigenvalues --- 0.62382 0.64172 0.67985 0.70775 1.88922 Eigenvalues --- 55.16477 RFO step: Lambda=-4.44943276D-02 EMin= 1.11439417D-03 Quartic linear search produced a step of 0.17105. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.575 Iteration 1 RMS(Cart)= 0.05870932 RMS(Int)= 0.01449908 Iteration 2 RMS(Cart)= 0.03330565 RMS(Int)= 0.00189016 Iteration 3 RMS(Cart)= 0.00042594 RMS(Int)= 0.00186958 Iteration 4 RMS(Cart)= 0.00000040 RMS(Int)= 0.00186958 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05822 -0.00008 -0.00011 0.00008 -0.00003 2.05819 R2 2.60305 0.00086 0.00218 0.03225 0.03439 2.63744 R3 2.69137 -0.00354 -0.00257 -0.04833 -0.05083 2.64053 R4 2.06002 -0.00016 -0.00012 -0.00080 -0.00093 2.05909 R5 2.68551 -0.00940 -0.00171 -0.03867 -0.04049 2.64502 R6 2.05574 0.00010 0.00006 0.00059 0.00065 2.05639 R7 2.60195 0.00235 0.00236 0.03303 0.03532 2.63727 R8 2.05959 -0.00011 -0.00009 -0.00058 -0.00067 2.05892 R9 2.69059 -0.00236 -0.00352 -0.04616 -0.04965 2.64094 R10 2.67210 0.01038 0.00011 -0.05031 -0.05009 2.62201 R11 2.72847 0.03186 0.00534 0.11070 0.11604 2.84451 R12 2.75263 0.00319 0.00563 0.11340 0.11903 2.87166 R13 2.06095 0.00338 0.00027 0.01392 0.01419 2.07514 R14 2.07160 0.00309 0.00066 0.01939 0.02005 2.09165 R15 2.07352 0.00743 0.00102 0.01701 0.01922 2.09274 R16 2.05220 0.00146 0.00021 0.00055 0.00076 2.05295 R17 3.19834 -0.01155 -0.03772 -0.30068 -0.33794 2.86041 R18 3.90057 -0.01060 -0.00704 -0.07340 -0.08144 3.81913 R19 2.96350 0.01899 0.01145 0.15246 0.16391 3.12740 R20 2.74418 0.00250 0.00028 0.02926 0.02955 2.77373 A1 2.11430 -0.00264 -0.00003 -0.00148 -0.00154 2.11276 A2 2.06888 -0.00125 0.00133 0.01430 0.01560 2.08448 A3 2.09992 0.00391 -0.00131 -0.01291 -0.01419 2.08573 A4 2.10995 0.00015 -0.00069 -0.00356 -0.00418 2.10577 A5 2.10310 -0.00164 0.00012 -0.00622 -0.00624 2.09686 A6 2.06999 0.00153 0.00056 0.00971 0.01034 2.08032 A7 2.07321 0.00079 0.00042 0.00738 0.00788 2.08109 A8 2.09380 -0.00016 0.00052 -0.00206 -0.00170 2.09210 A9 2.11609 -0.00062 -0.00095 -0.00536 -0.00623 2.10986 A10 2.11252 -0.00396 -0.00012 -0.00209 -0.00220 2.11033 A11 2.10405 0.00638 -0.00142 -0.00970 -0.01113 2.09292 A12 2.06649 -0.00239 0.00153 0.01178 0.01331 2.07980 A13 2.08283 -0.00804 0.00117 0.00899 0.01031 2.09314 A14 2.12500 -0.03307 0.00440 0.00060 0.00492 2.12992 A15 2.06588 0.04223 -0.00554 -0.01006 -0.01568 2.05020 A16 2.08132 -0.00010 0.00089 0.02169 0.02268 2.10400 A17 2.12710 -0.01471 0.00290 0.01161 0.01432 2.14143 A18 2.06020 0.01591 -0.00396 -0.03651 -0.04057 2.01963 A19 2.04943 -0.00513 -0.00064 -0.05232 -0.05937 1.99006 A20 2.05539 -0.00460 -0.00266 -0.07211 -0.08125 1.97414 A21 1.93914 -0.00118 -0.00079 -0.01629 -0.02751 1.91163 A22 2.10919 -0.01457 -0.00437 -0.03717 -0.04549 2.06370 A23 2.10074 -0.01455 -0.00003 -0.01446 -0.01620 2.08454 A24 1.72162 0.08935 -0.00073 0.04983 0.04895 1.77057 A25 1.99958 0.01302 -0.00033 0.00998 0.00636 2.00593 A26 1.72503 -0.05098 -0.00004 -0.04852 -0.04822 1.67681 A27 2.13277 -0.00586 -0.00338 -0.06860 -0.07198 2.06079 A28 2.11422 0.05985 -0.00407 0.01882 0.01279 2.12701 A29 1.93327 0.04032 -0.00422 0.00274 0.00130 1.93457 D1 -0.02004 0.00182 -0.00025 -0.00469 -0.00496 -0.02500 D2 3.10295 0.00478 -0.00076 -0.00877 -0.00958 3.09337 D3 3.13614 -0.00003 0.00018 0.00265 0.00278 3.13891 D4 -0.02407 0.00293 -0.00033 -0.00144 -0.00184 -0.02591 D5 -3.12663 -0.00091 0.00033 0.00668 0.00716 -3.11947 D6 -0.17118 0.00774 -0.00119 -0.01749 -0.01891 -0.19009 D7 0.00076 0.00089 -0.00010 -0.00059 -0.00059 0.00017 D8 2.95621 0.00954 -0.00162 -0.02476 -0.02666 2.92955 D9 -3.12111 -0.00252 0.00042 0.00351 0.00396 -3.11715 D10 0.00598 -0.00159 0.00032 0.00055 0.00087 0.00686 D11 0.00229 0.00036 -0.00009 -0.00062 -0.00074 0.00155 D12 3.12939 0.00129 -0.00019 -0.00358 -0.00383 3.12556 D13 -3.12357 -0.00113 -0.00002 0.00175 0.00173 -3.12184 D14 0.03543 -0.00339 0.00013 0.00230 0.00244 0.03788 D15 0.00317 -0.00017 -0.00010 -0.00118 -0.00129 0.00187 D16 -3.12102 -0.00243 0.00005 -0.00063 -0.00058 -3.12159 D17 -0.05823 0.00741 -0.00059 -0.00469 -0.00531 -0.06354 D18 -3.04984 -0.00505 -0.00037 -0.00013 -0.00052 -3.05037 D19 3.10032 0.00523 -0.00043 -0.00403 -0.00445 3.09587 D20 0.10871 -0.00723 -0.00021 0.00054 0.00033 0.10904 D21 0.03973 -0.00615 0.00061 0.00420 0.00484 0.04457 D22 -2.92284 -0.01128 0.00139 0.02260 0.02385 -2.89900 D23 3.03643 -0.00044 0.00125 0.00064 0.00192 3.03835 D24 0.07385 -0.00556 0.00202 0.01904 0.02093 0.09478 D25 -2.59615 0.02017 0.01391 0.11650 0.12980 -2.46635 D26 0.12070 -0.02091 -0.00085 0.00460 0.00451 0.12521 D27 1.96399 -0.02876 -0.00138 -0.02598 -0.02745 1.93654 D28 0.69402 0.01192 0.01356 0.11945 0.13236 0.82638 D29 -2.87232 -0.02917 -0.00120 0.00755 0.00707 -2.86525 D30 -1.02903 -0.03702 -0.00173 -0.02303 -0.02488 -1.05391 D31 0.15907 0.00155 0.00109 0.07057 0.06774 0.22681 D32 2.55054 -0.01341 -0.00487 -0.12298 -0.12424 2.42630 D33 3.11669 0.00851 0.00006 0.05256 0.04901 -3.11749 D34 -0.77503 -0.00645 -0.00590 -0.14098 -0.14297 -0.91800 D35 0.74033 0.01418 -0.00134 0.00550 0.00617 0.74651 D36 2.88283 0.00985 -0.00159 -0.00922 -0.01188 2.87095 D37 -1.76115 0.00915 0.00011 -0.00171 -0.00309 -1.76424 D38 -2.35322 -0.00348 -0.00014 -0.01524 -0.01389 -2.36711 Item Value Threshold Converged? Maximum Force 0.089354 0.000450 NO RMS Force 0.017684 0.000300 NO Maximum Displacement 0.178570 0.001800 NO RMS Displacement 0.054435 0.001200 NO Predicted change in Energy=-2.714307D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.435325 -1.397590 0.566458 2 1 0 1.219504 -2.389799 0.960396 3 6 0 2.576767 -1.160243 -0.200800 4 1 0 3.287798 -1.961197 -0.401272 5 6 0 2.805946 0.108412 -0.745881 6 1 0 3.688875 0.271119 -1.360808 7 6 0 1.894458 1.139476 -0.514041 8 1 0 2.046563 2.128481 -0.945100 9 6 0 0.779861 0.914808 0.298531 10 6 0 0.541134 -0.352158 0.811349 11 6 0 -0.842661 -0.576071 1.398041 12 1 0 -0.993462 -1.579796 1.817153 13 1 0 -1.123816 0.185230 2.150699 14 6 0 -0.292527 1.953956 0.488106 15 1 0 -0.739506 2.068082 1.494878 16 1 0 -0.266955 2.862318 -0.107242 17 16 0 -1.813602 -0.290099 -0.082674 18 8 0 -1.458277 1.318682 -0.238963 19 8 0 -1.396361 -1.197362 -1.158406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089149 0.000000 3 C 1.395674 2.168489 0.000000 4 H 2.164673 2.513102 1.089625 0.000000 5 C 2.422576 3.416027 1.399686 2.152724 0.000000 6 H 3.402562 4.308859 2.152023 2.462683 1.088197 7 C 2.795529 3.883982 2.419168 3.401219 1.395584 8 H 3.884790 4.972907 3.413328 4.308350 2.167263 9 C 2.418388 3.398791 2.789989 3.879546 2.417869 10 C 1.397310 2.152762 2.412726 3.406408 2.786837 11 C 2.560399 2.780947 3.819690 4.713469 4.286870 12 H 2.737964 2.507461 4.122462 4.836948 4.884126 13 H 3.400639 3.679504 4.586301 5.530104 4.882531 14 C 3.771534 4.623581 4.290183 5.379418 3.811731 15 H 4.195561 4.898581 4.929003 6.004136 4.629421 16 H 4.636641 5.561848 4.927119 5.999085 4.175474 17 S 3.493341 3.833597 4.477325 5.377579 4.683895 18 O 4.049663 4.728828 4.735832 5.771411 4.461537 19 O 3.321700 3.571271 4.087069 4.806042 4.419797 6 7 8 9 10 6 H 0.000000 7 C 2.165870 0.000000 8 H 2.513921 1.089531 0.000000 9 C 3.410294 1.397525 2.150385 0.000000 10 C 3.874921 2.411040 3.391902 1.387506 0.000000 11 C 5.372504 3.753796 4.599188 2.462564 1.519617 12 H 5.953957 4.600977 5.533815 3.416714 2.207651 13 H 5.958193 4.137802 4.838543 2.754414 2.203340 14 C 4.701275 2.539799 2.748796 1.505252 2.473386 15 H 5.567277 3.440324 3.703960 2.251613 2.822200 16 H 4.892273 2.793810 2.567662 2.247948 3.439429 17 S 5.676781 3.997433 4.636182 2.884990 2.519506 18 O 5.371136 3.368771 3.665830 2.336938 2.809361 19 O 5.296888 4.087237 4.791707 3.364502 2.889324 11 12 13 14 15 11 C 0.000000 12 H 1.098116 0.000000 13 H 1.106853 1.800989 0.000000 14 C 2.744388 3.839932 2.565862 0.000000 15 H 2.647936 3.670880 2.030499 1.107432 0.000000 16 H 3.797346 4.895251 3.605455 1.086377 1.849568 17 S 1.793605 2.438296 2.385308 2.770422 3.033705 18 O 2.578538 3.583970 2.665907 1.513662 2.020999 19 O 2.688495 3.026968 3.596668 3.722936 4.258462 16 17 18 19 16 H 0.000000 17 S 3.511475 0.000000 18 O 1.954331 1.654950 0.000000 19 O 4.342984 1.467793 2.679494 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 1.405142 -1.326042 0.580553 2 1 0 1.242099 -2.346453 0.924681 3 6 0 2.577486 -0.970439 -0.088075 4 1 0 3.364375 -1.704654 -0.258418 5 6 0 2.742555 0.332165 -0.572943 6 1 0 3.652688 0.587242 -1.112171 7 6 0 1.735349 1.278617 -0.379500 8 1 0 1.838096 2.292228 -0.765653 9 6 0 0.585274 0.936033 0.336766 10 6 0 0.412984 -0.364412 0.788798 11 6 0 -0.987858 -0.718855 1.259167 12 1 0 -1.087218 -1.746571 1.633044 13 1 0 -1.385454 -0.011293 2.011760 14 6 0 -0.579354 1.879467 0.475896 15 1 0 -1.107984 1.919593 1.448185 16 1 0 -0.583544 2.809031 -0.086339 17 16 0 -1.865722 -0.454104 -0.282353 18 8 0 -1.631987 1.182456 -0.359157 19 8 0 -1.296885 -1.284040 -1.351020 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7821323 0.9147533 0.7593807 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 349.3373749457 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\fht14\Labs\Year3\Transition States\Method3\rotatedA_productopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999855 -0.011829 0.001418 -0.012140 Ang= -1.95 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) = -0.547856728800E-01 A.U. after 18 cycles NFock= 17 Conv=0.29D-08 -V/T= 0.9984 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 0.003561500 -0.005207160 0.002942538 2 1 0.001474344 -0.000349133 -0.000703791 3 6 -0.000102544 -0.002423328 0.001552322 4 1 -0.000882957 -0.000891337 0.000839545 5 6 0.000006567 0.002146347 -0.000965778 6 1 -0.000448442 0.001454679 -0.000550744 7 6 0.007453061 0.005282123 0.001426647 8 1 0.001225174 -0.000622146 -0.001123678 9 6 0.002132241 0.031668092 -0.000405408 10 6 -0.019261820 -0.017994823 0.018673035 11 6 0.031647464 -0.004995008 0.002049341 12 1 0.000904903 0.000776334 0.001910165 13 1 0.001778862 -0.005019700 0.003304640 14 6 -0.030908967 -0.033792120 -0.024100217 15 1 0.013300852 0.005543981 0.000815507 16 1 0.011504736 0.009139186 0.003041694 17 16 -0.034216184 -0.007055209 -0.023409598 18 8 0.008118269 0.014138487 0.005484413 19 8 0.002712940 0.008200735 0.009219366 ------------------------------------------------------------------- Cartesian Forces: Max 0.034216184 RMS 0.012297722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.107494695 RMS 0.020683134 Search for a local minimum. Step number 7 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.71D-02 DEPred=-2.71D-02 R= 6.29D-01 TightC=F SS= 1.41D+00 RLast= 5.45D-01 DXNew= 7.1352D-01 1.6358D+00 Trust test= 6.29D-01 RLast= 5.45D-01 DXMaxT set to 7.14D-01 ITU= 1 1 1 0 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00558 0.00701 0.00855 0.01074 0.01425 Eigenvalues --- 0.01677 0.01912 0.02044 0.02288 0.02309 Eigenvalues --- 0.02791 0.02958 0.03120 0.03252 0.04000 Eigenvalues --- 0.06355 0.07115 0.08042 0.08429 0.09553 Eigenvalues --- 0.10253 0.10853 0.10937 0.11051 0.11169 Eigenvalues --- 0.11590 0.14787 0.14841 0.15120 0.16484 Eigenvalues --- 0.20036 0.23170 0.25080 0.26242 0.26548 Eigenvalues --- 0.26714 0.27299 0.27522 0.27932 0.28035 Eigenvalues --- 0.39560 0.40290 0.42472 0.44848 0.48917 Eigenvalues --- 0.58202 0.64161 0.68095 0.71383 0.78037 Eigenvalues --- 48.91282 RFO step: Lambda=-2.28724617D-02 EMin= 5.57904354D-03 Quartic linear search produced a step of 0.04313. Iteration 1 RMS(Cart)= 0.12656462 RMS(Int)= 0.00311058 Iteration 2 RMS(Cart)= 0.00738510 RMS(Int)= 0.00100695 Iteration 3 RMS(Cart)= 0.00004154 RMS(Int)= 0.00100685 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00100685 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05819 -0.00023 0.00000 0.00072 0.00072 2.05891 R2 2.63744 -0.00363 0.00148 0.02321 0.02469 2.66213 R3 2.64053 0.00773 -0.00219 -0.02209 -0.02426 2.61627 R4 2.05909 -0.00008 -0.00004 -0.00168 -0.00172 2.05737 R5 2.64502 -0.00030 -0.00175 -0.02213 -0.02391 2.62111 R6 2.05639 0.00016 0.00003 0.00100 0.00103 2.05743 R7 2.63727 -0.00204 0.00152 0.02472 0.02622 2.66349 R8 2.05892 0.00005 -0.00003 -0.00066 -0.00069 2.05823 R9 2.64094 0.00962 -0.00214 -0.02103 -0.02317 2.61777 R10 2.62201 0.04123 -0.00216 0.00093 -0.00120 2.62081 R11 2.84451 0.01472 0.00500 0.08890 0.09390 2.93842 R12 2.87166 -0.02710 0.00513 0.08950 0.09463 2.96629 R13 2.07514 -0.00010 0.00061 0.01484 0.01545 2.09059 R14 2.09165 -0.00166 0.00086 0.01461 0.01548 2.10712 R15 2.09274 0.00484 0.00083 -0.00097 -0.00064 2.09211 R16 2.05295 0.00625 0.00003 0.01114 0.01117 2.06413 R17 2.86041 0.01965 -0.01458 0.10234 0.08703 2.94744 R18 3.81913 -0.00778 -0.00351 -0.00070 -0.00337 3.81577 R19 3.12740 0.00431 0.00707 0.11321 0.12027 3.24768 R20 2.77373 -0.01105 0.00127 0.00982 0.01109 2.78482 A1 2.11276 -0.00465 -0.00007 -0.00222 -0.00233 2.11043 A2 2.08448 -0.00144 0.00067 0.00444 0.00507 2.08954 A3 2.08573 0.00613 -0.00061 -0.00200 -0.00258 2.08315 A4 2.10577 -0.00219 -0.00018 -0.00059 -0.00077 2.10500 A5 2.09686 0.00127 -0.00027 -0.00474 -0.00502 2.09184 A6 2.08032 0.00098 0.00045 0.00541 0.00586 2.08619 A7 2.08109 0.00022 0.00034 0.00226 0.00261 2.08371 A8 2.09210 0.00288 -0.00007 0.00133 0.00122 2.09332 A9 2.10986 -0.00308 -0.00027 -0.00359 -0.00385 2.10601 A10 2.11033 -0.00634 -0.00009 -0.00175 -0.00185 2.10847 A11 2.09292 0.00911 -0.00048 -0.00087 -0.00136 2.09155 A12 2.07980 -0.00274 0.00057 0.00274 0.00331 2.08311 A13 2.09314 -0.01425 0.00044 -0.00145 -0.00095 2.09219 A14 2.12992 -0.04444 0.00021 -0.00916 -0.00896 2.12096 A15 2.05020 0.05996 -0.00068 0.01002 0.00929 2.05949 A16 2.10400 -0.00473 0.00098 0.00829 0.00915 2.11315 A17 2.14143 -0.02385 0.00062 -0.00674 -0.00643 2.13500 A18 2.01963 0.02993 -0.00175 0.00557 0.00357 2.02320 A19 1.99006 -0.00222 -0.00256 -0.00671 -0.00988 1.98018 A20 1.97414 0.00050 -0.00350 -0.02360 -0.02772 1.94642 A21 1.91163 -0.00303 -0.00119 -0.00706 -0.00930 1.90233 A22 2.06370 -0.01684 -0.00196 -0.03583 -0.03951 2.02420 A23 2.08454 -0.02442 -0.00070 -0.02726 -0.03385 2.05069 A24 1.77057 0.10749 0.00211 0.10934 0.11143 1.88200 A25 2.00593 0.01528 0.00027 -0.00292 -0.00541 2.00052 A26 1.67681 -0.04426 -0.00208 0.06850 0.06615 1.74296 A27 2.06079 -0.00780 -0.00310 -0.01096 -0.01406 2.04674 A28 2.12701 0.06364 0.00055 0.05693 0.05725 2.18426 A29 1.93457 0.04263 0.00006 0.04686 0.04723 1.98180 D1 -0.02500 0.00220 -0.00021 0.00551 0.00526 -0.01974 D2 3.09337 0.00550 -0.00041 0.01004 0.00958 3.10295 D3 3.13891 0.00013 0.00012 -0.00576 -0.00560 3.13331 D4 -0.02591 0.00343 -0.00008 -0.00122 -0.00128 -0.02719 D5 -3.11947 -0.00187 0.00031 0.00024 0.00054 -3.11893 D6 -0.19009 0.00950 -0.00082 0.04210 0.04121 -0.14887 D7 0.00017 0.00012 -0.00003 0.01123 0.01117 0.01134 D8 2.92955 0.01149 -0.00115 0.05310 0.05185 2.98140 D9 -3.11715 -0.00275 0.00017 -0.00264 -0.00248 -3.11963 D10 0.00686 -0.00126 0.00004 -0.00321 -0.00314 0.00371 D11 0.00155 0.00046 -0.00003 0.00175 0.00170 0.00325 D12 3.12556 0.00195 -0.00017 0.00118 0.00104 3.12660 D13 -3.12184 -0.00181 0.00007 0.00552 0.00552 -3.11632 D14 0.03788 -0.00404 0.00011 -0.00204 -0.00196 0.03592 D15 0.00187 -0.00026 -0.00006 0.00501 0.00491 0.00679 D16 -3.12159 -0.00249 -0.00002 -0.00256 -0.00256 -3.12416 D17 -0.06354 0.00822 -0.00023 0.01200 0.01169 -0.05184 D18 -3.05037 -0.00689 -0.00002 0.01570 0.01556 -3.03480 D19 3.09587 0.00607 -0.00019 0.00462 0.00438 3.10024 D20 0.10904 -0.00903 0.00001 0.00831 0.00825 0.11729 D21 0.04457 -0.00633 0.00021 -0.01641 -0.01619 0.02838 D22 -2.89900 -0.01095 0.00103 -0.05400 -0.05315 -2.95214 D23 3.03835 -0.00069 0.00008 -0.02157 -0.02149 3.01686 D24 0.09478 -0.00531 0.00090 -0.05915 -0.05845 0.03634 D25 -2.46635 0.01909 0.00560 0.05304 0.05726 -2.40909 D26 0.12521 -0.02687 0.00019 -0.07674 -0.07510 0.05010 D27 1.93654 -0.02063 -0.00118 0.06493 0.06368 2.00022 D28 0.82638 0.01033 0.00571 0.05756 0.06189 0.88827 D29 -2.86525 -0.03562 0.00030 -0.07222 -0.07047 -2.93572 D30 -1.05391 -0.02938 -0.00107 0.06945 0.06831 -0.98560 D31 0.22681 -0.00262 0.00292 -0.04175 -0.03915 0.18766 D32 2.42630 -0.00827 -0.00536 -0.07759 -0.08248 2.34383 D33 -3.11749 0.00469 0.00211 -0.00136 0.00028 -3.11721 D34 -0.91800 -0.00097 -0.00617 -0.03720 -0.04304 -0.96104 D35 0.74651 0.02676 0.00027 -0.02740 -0.03097 0.71554 D36 2.87095 0.01455 -0.00051 -0.00786 -0.00441 2.86653 D37 -1.76424 0.01371 -0.00013 0.01501 0.01478 -1.74945 D38 -2.36711 -0.00042 -0.00060 -0.00442 -0.00493 -2.37204 Item Value Threshold Converged? Maximum Force 0.107495 0.000450 NO RMS Force 0.020683 0.000300 NO Maximum Displacement 0.832719 0.001800 NO RMS Displacement 0.131432 0.001200 NO Predicted change in Energy=-1.290210D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.497813 -1.401047 0.567913 2 1 0 1.289431 -2.395035 0.962422 3 6 0 2.666711 -1.148167 -0.176586 4 1 0 3.392374 -1.939904 -0.355088 5 6 0 2.887609 0.114054 -0.707496 6 1 0 3.783454 0.295570 -1.298997 7 6 0 1.944938 1.140528 -0.497026 8 1 0 2.092645 2.130269 -0.926999 9 6 0 0.821375 0.896629 0.275684 10 6 0 0.597288 -0.372674 0.787608 11 6 0 -0.818404 -0.617424 1.419950 12 1 0 -0.944541 -1.634259 1.837107 13 1 0 -1.046815 0.131479 2.213859 14 6 0 -0.311498 1.952048 0.418993 15 1 0 -0.729940 2.079250 1.436040 16 1 0 -0.213051 2.878179 -0.151693 17 16 0 -2.126595 -0.262915 -0.102581 18 8 0 -1.596713 1.365965 -0.242401 19 8 0 -1.837016 -1.166298 -1.230288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089529 0.000000 3 C 1.408741 2.179202 0.000000 4 H 2.175237 2.522963 1.088713 0.000000 5 C 2.419449 3.411499 1.387033 2.144229 0.000000 6 H 3.404118 4.309701 2.142731 2.457896 1.088743 7 C 2.791705 3.880707 2.421107 3.406505 1.409459 8 H 3.880565 4.969250 3.411864 4.310764 2.178365 9 C 2.412940 3.394958 2.791237 3.879926 2.418345 10 C 1.384473 2.144661 2.411135 3.402127 2.778095 11 C 2.589382 2.795032 3.869967 4.757138 4.335392 12 H 2.762307 2.516841 4.163219 4.869083 4.921075 13 H 3.396014 3.661615 4.598044 5.531412 4.900441 14 C 3.813008 4.664271 4.340020 5.428181 3.857653 15 H 4.222440 4.931674 4.955201 6.029528 4.641487 16 H 4.664405 5.595132 4.950264 6.021161 4.190871 17 S 3.857622 4.165262 4.874929 5.773653 5.064610 18 O 4.229546 4.891477 4.949947 5.986021 4.678968 19 O 3.796014 4.011539 4.625384 5.358261 4.922875 6 7 8 9 10 6 H 0.000000 7 C 2.176523 0.000000 8 H 2.522566 1.089166 0.000000 9 C 3.408050 1.385266 2.141132 0.000000 10 C 3.866798 2.399213 3.382410 1.386870 0.000000 11 C 5.422484 3.794898 4.640280 2.508102 1.569695 12 H 5.992774 4.636454 5.571037 3.458597 2.251729 13 H 5.974830 4.161450 4.869945 2.798591 2.234153 14 C 4.739624 2.566936 2.761043 1.554943 2.523113 15 H 5.570697 3.431168 3.681514 2.269713 2.862504 16 H 4.894715 2.792061 2.544937 2.275792 3.479509 17 S 6.055742 4.324653 4.920263 3.190322 2.867756 18 O 5.586442 3.557942 3.829386 2.517109 2.982855 19 O 5.807880 4.490245 5.138247 3.686552 3.259997 11 12 13 14 15 11 C 0.000000 12 H 1.106293 0.000000 13 H 1.115042 1.808379 0.000000 14 C 2.803757 3.908118 2.660208 0.000000 15 H 2.698172 3.741264 2.121137 1.107095 0.000000 16 H 3.880174 4.985228 3.719592 1.092288 1.851043 17 S 2.038416 2.653343 2.585994 2.910787 3.131092 18 O 2.702408 3.708238 2.803490 1.559716 2.019216 19 O 2.891815 3.228686 3.764412 3.843360 4.343789 16 17 18 19 16 H 0.000000 17 S 3.678387 0.000000 18 O 2.051716 1.718597 0.000000 19 O 4.489813 1.473662 2.728740 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 1.534320 -1.377157 0.504970 2 1 0 1.367484 -2.399753 0.841920 3 6 0 2.707821 -1.026790 -0.191227 4 1 0 3.478117 -1.770388 -0.388719 5 6 0 2.876830 0.271122 -0.650268 6 1 0 3.777396 0.528484 -1.205342 7 6 0 1.876851 1.236191 -0.415196 8 1 0 1.984276 2.253350 -0.789535 9 6 0 0.747393 0.895591 0.310944 10 6 0 0.576072 -0.408549 0.750577 11 6 0 -0.841253 -0.757381 1.328029 12 1 0 -0.925398 -1.799799 1.688818 13 1 0 -1.129230 -0.063715 2.152174 14 6 0 -0.442188 1.883448 0.474903 15 1 0 -0.893483 1.935745 1.484486 16 1 0 -0.376905 2.842069 -0.044593 17 16 0 -2.125283 -0.389914 -0.211899 18 8 0 -1.677233 1.268747 -0.252778 19 8 0 -1.759368 -1.217024 -1.375374 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7608321 0.7882090 0.6707587 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 341.2725442673 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\fht14\Labs\Year3\Transition States\Method3\rotatedA_productopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999350 -0.010227 -0.028673 0.019327 Ang= -4.13 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) = -0.401422187556E-01 A.U. after 16 cycles NFock= 15 Conv=0.72D-08 -V/T= 0.9988 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 0.010619852 -0.008871724 -0.000149624 2 1 0.001878056 -0.000166376 -0.001265713 3 6 -0.006516600 -0.008117290 0.007123535 4 1 -0.001160247 -0.001535780 0.001053052 5 6 -0.002322760 0.012548468 -0.002395369 6 1 -0.000908642 0.002219935 -0.000352611 7 6 0.013806936 0.002972165 -0.003260502 8 1 0.002143342 -0.000829456 -0.001499332 9 6 -0.035562354 0.043677808 -0.003543491 10 6 -0.067451419 -0.018325944 0.024884696 11 6 0.019171210 0.006662338 -0.036637550 12 1 0.000019245 0.009930791 -0.008177200 13 1 0.000698925 -0.009142151 -0.010869487 14 6 -0.026069679 -0.054966075 -0.019948745 15 1 0.013045370 0.004047730 -0.000769207 16 1 0.003970962 -0.001829891 0.000722965 17 16 0.049283373 0.007537097 0.024103730 18 8 0.025025377 -0.001391520 0.010241784 19 8 0.000329053 0.015579876 0.020739069 ------------------------------------------------------------------- Cartesian Forces: Max 0.067451419 RMS 0.018891534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.125407635 RMS 0.030428391 Search for a local minimum. Step number 8 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 8 7 DE= 1.46D-02 DEPred=-1.29D-02 R=-1.13D+00 Trust test=-1.13D+00 RLast= 3.47D-01 DXMaxT set to 3.57D-01 ITU= -1 1 1 1 0 -1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.72116. Iteration 1 RMS(Cart)= 0.09609750 RMS(Int)= 0.00172790 Iteration 2 RMS(Cart)= 0.00307674 RMS(Int)= 0.00019957 Iteration 3 RMS(Cart)= 0.00000451 RMS(Int)= 0.00019955 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019955 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05891 -0.00067 -0.00052 0.00000 -0.00052 2.05839 R2 2.66213 -0.00265 -0.01781 0.00000 -0.01781 2.64433 R3 2.61627 0.00777 0.01750 0.00000 0.01749 2.63376 R4 2.05737 0.00017 0.00124 0.00000 0.00124 2.05861 R5 2.62111 0.01796 0.01724 0.00000 0.01725 2.63836 R6 2.05743 -0.00019 -0.00074 0.00000 -0.00074 2.05668 R7 2.66349 -0.00440 -0.01891 0.00000 -0.01890 2.64459 R8 2.05823 0.00013 0.00050 0.00000 0.00050 2.05872 R9 2.61777 0.00734 0.01671 0.00000 0.01671 2.63448 R10 2.62081 0.00725 0.00087 0.00000 0.00086 2.62167 R11 2.93842 -0.06561 -0.06772 0.00000 -0.06772 2.87070 R12 2.96629 -0.04153 -0.06825 0.00000 -0.06825 2.89805 R13 2.09059 -0.01221 -0.01114 0.00000 -0.01114 2.07945 R14 2.10712 -0.01402 -0.01116 0.00000 -0.01116 2.09596 R15 2.09211 -0.00309 0.00046 0.00000 0.00058 2.09268 R16 2.06413 -0.00157 -0.00806 0.00000 -0.00806 2.05607 R17 2.94744 -0.08034 -0.06276 0.00000 -0.06260 2.88483 R18 3.81577 -0.01094 0.00243 0.00000 0.00225 3.81801 R19 3.24768 -0.03356 -0.08674 0.00000 -0.08674 3.16094 R20 2.78482 -0.02536 -0.00800 0.00000 -0.00800 2.77682 A1 2.11043 0.00111 0.00168 0.00000 0.00169 2.11212 A2 2.08954 0.00577 -0.00365 0.00000 -0.00365 2.08590 A3 2.08315 -0.00694 0.00186 0.00000 0.00186 2.08501 A4 2.10500 -0.00471 0.00055 0.00000 0.00055 2.10556 A5 2.09184 0.00489 0.00362 0.00000 0.00362 2.09546 A6 2.08619 -0.00029 -0.00423 0.00000 -0.00423 2.08196 A7 2.08371 0.00073 -0.00188 0.00000 -0.00189 2.08182 A8 2.09332 0.00341 -0.00088 0.00000 -0.00088 2.09244 A9 2.10601 -0.00415 0.00277 0.00000 0.00277 2.10878 A10 2.10847 0.00219 0.00134 0.00000 0.00134 2.10981 A11 2.09155 -0.01005 0.00098 0.00000 0.00099 2.09254 A12 2.08311 0.00780 -0.00239 0.00000 -0.00238 2.08073 A13 2.09219 0.00842 0.00068 0.00000 0.00067 2.09287 A14 2.12096 0.04699 0.00646 0.00000 0.00647 2.12743 A15 2.05949 -0.05675 -0.00670 0.00000 -0.00669 2.05280 A16 2.11315 -0.00032 -0.00660 0.00000 -0.00657 2.10658 A17 2.13500 0.01413 0.00464 0.00000 0.00470 2.13969 A18 2.02320 -0.01637 -0.00257 0.00000 -0.00252 2.02068 A19 1.98018 0.00053 0.00712 0.00000 0.00719 1.98738 A20 1.94642 0.00408 0.01999 0.00000 0.02007 1.96648 A21 1.90233 0.00092 0.00671 0.00000 0.00683 1.90915 A22 2.02420 0.01322 0.02849 0.00000 0.02884 2.05304 A23 2.05069 0.01472 0.02441 0.00000 0.02562 2.07631 A24 1.88200 -0.12541 -0.08036 0.00000 -0.08041 1.80159 A25 2.00052 -0.01793 0.00390 0.00000 0.00442 2.00494 A26 1.74296 0.07713 -0.04770 0.00000 -0.04768 1.69528 A27 2.04674 -0.00490 0.01014 0.00000 0.01014 2.05687 A28 2.18426 -0.11702 -0.04129 0.00000 -0.04126 2.14300 A29 1.98180 -0.09657 -0.03406 0.00000 -0.03410 1.94771 D1 -0.01974 -0.00468 -0.00379 0.00000 -0.00379 -0.02353 D2 3.10295 -0.01141 -0.00691 0.00000 -0.00690 3.09605 D3 3.13331 0.00125 0.00404 0.00000 0.00403 3.13734 D4 -0.02719 -0.00548 0.00092 0.00000 0.00092 -0.02627 D5 -3.11893 0.00208 -0.00039 0.00000 -0.00038 -3.11932 D6 -0.14887 -0.01797 -0.02972 0.00000 -0.02971 -0.17858 D7 0.01134 -0.00380 -0.00806 0.00000 -0.00805 0.00329 D8 2.98140 -0.02385 -0.03739 0.00000 -0.03737 2.94403 D9 -3.11963 0.00525 0.00179 0.00000 0.00179 -3.11784 D10 0.00371 0.00459 0.00227 0.00000 0.00226 0.00597 D11 0.00325 -0.00145 -0.00123 0.00000 -0.00123 0.00203 D12 3.12660 -0.00212 -0.00075 0.00000 -0.00075 3.12584 D13 -3.11632 -0.00058 -0.00398 0.00000 -0.00396 -3.12029 D14 0.03592 0.00536 0.00141 0.00000 0.00141 0.03734 D15 0.00679 -0.00120 -0.00354 0.00000 -0.00354 0.00325 D16 -3.12416 0.00474 0.00185 0.00000 0.00184 -3.12231 D17 -0.05184 -0.01469 -0.00843 0.00000 -0.00842 -0.06026 D18 -3.03480 0.00046 -0.01122 0.00000 -0.01120 -3.04600 D19 3.10024 -0.00881 -0.00316 0.00000 -0.00315 3.09710 D20 0.11729 0.00634 -0.00595 0.00000 -0.00594 0.11135 D21 0.02838 0.01413 0.01167 0.00000 0.01167 0.04005 D22 -2.95214 0.03019 0.03833 0.00000 0.03836 -2.91378 D23 3.01686 0.00862 0.01550 0.00000 0.01550 3.03236 D24 0.03634 0.02467 0.04215 0.00000 0.04219 0.07853 D25 -2.40909 0.02164 -0.04129 0.00000 -0.04105 -2.45014 D26 0.05010 0.02885 0.05416 0.00000 0.05393 0.10403 D27 2.00022 0.04753 -0.04593 0.00000 -0.04594 1.95428 D28 0.88827 0.03102 -0.04463 0.00000 -0.04439 0.84389 D29 -2.93572 0.03823 0.05082 0.00000 0.05059 -2.88513 D30 -0.98560 0.05691 -0.04927 0.00000 -0.04928 -1.03488 D31 0.18766 0.00536 0.02824 0.00000 0.02826 0.21592 D32 2.34383 0.01018 0.05948 0.00000 0.05942 2.40325 D33 -3.11721 -0.01242 -0.00020 0.00000 -0.00014 -3.11735 D34 -0.96104 -0.00761 0.03104 0.00000 0.03101 -0.93003 D35 0.71554 -0.00534 0.02233 0.00000 0.02312 0.73866 D36 2.86653 -0.00276 0.00318 0.00000 0.00238 2.86891 D37 -1.74945 -0.01014 -0.01066 0.00000 -0.01065 -1.76011 D38 -2.37204 0.02298 0.00355 0.00000 0.00355 -2.36850 Item Value Threshold Converged? Maximum Force 0.125408 0.000450 NO RMS Force 0.030428 0.000300 NO Maximum Displacement 0.602317 0.001800 NO RMS Displacement 0.095200 0.001200 NO Predicted change in Energy=-7.629653D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.452338 -1.398364 0.566636 2 1 0 1.238335 -2.391078 0.960587 3 6 0 2.601517 -1.156968 -0.194421 4 1 0 3.316456 -1.955557 -0.388960 5 6 0 2.828760 0.109926 -0.735351 6 1 0 3.715399 0.277677 -1.343820 7 6 0 1.908860 1.140021 -0.509161 8 1 0 2.059995 2.129251 -0.939787 9 6 0 0.791576 0.910211 0.292336 10 6 0 0.556622 -0.357450 0.804690 11 6 0 -0.836236 -0.586911 1.403993 12 1 0 -0.980439 -1.594341 1.822518 13 1 0 -1.102809 0.171035 2.168610 14 6 0 -0.297448 1.954376 0.469630 15 1 0 -0.736513 2.072165 1.479424 16 1 0 -0.252059 2.868216 -0.119127 17 16 0 -1.899725 -0.285070 -0.088380 18 8 0 -1.497281 1.331447 -0.239474 19 8 0 -1.518284 -1.192339 -1.179522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089255 0.000000 3 C 1.399318 2.171482 0.000000 4 H 2.167618 2.515858 1.089371 0.000000 5 C 2.421703 3.414773 1.396161 2.150361 0.000000 6 H 3.402999 4.309106 2.149432 2.461351 1.088349 7 C 2.794485 3.883095 2.419710 3.402702 1.399455 8 H 3.883635 4.971913 3.412924 4.309032 2.170361 9 C 2.416892 3.397744 2.790349 3.879667 2.417998 10 C 1.393728 2.150507 2.412270 3.405207 2.784381 11 C 2.568500 2.784865 3.833801 4.725751 4.300531 12 H 2.744822 2.510114 4.133974 4.846073 4.894611 13 H 3.399722 3.674874 4.590156 5.531136 4.888144 14 C 3.783124 4.634938 4.304117 5.393057 3.824547 15 H 4.203429 4.908131 4.936749 6.011652 4.633225 16 H 4.645314 5.572005 4.934640 6.006322 4.180831 17 S 3.592324 3.922120 4.586134 5.485383 4.788858 18 O 4.099016 4.772938 4.795246 5.830850 4.522459 19 O 3.451971 3.689985 4.236087 4.958044 4.559602 6 7 8 9 10 6 H 0.000000 7 C 2.168842 0.000000 8 H 2.516333 1.089429 0.000000 9 C 3.409670 1.394106 2.147806 0.000000 10 C 3.872642 2.407731 3.389249 1.387326 0.000000 11 C 5.386592 3.765369 4.610748 2.475263 1.533581 12 H 5.964984 4.611020 5.544339 3.428451 2.220007 13 H 5.963528 4.144821 4.847687 2.766854 2.212077 14 C 4.711992 2.547352 2.752195 1.519108 2.487216 15 H 5.568699 3.438220 3.698147 2.257071 2.833812 16 H 4.894026 2.794344 2.562254 2.256604 3.451424 17 S 5.781213 4.088185 4.715211 2.969300 2.614661 18 O 5.431578 3.422159 3.712296 2.387284 2.856776 19 O 5.438693 4.199357 4.888201 3.452902 2.989878 11 12 13 14 15 11 C 0.000000 12 H 1.100396 0.000000 13 H 1.109136 1.803138 0.000000 14 C 2.760701 3.858779 2.591417 0.000000 15 H 2.662014 3.690593 2.055102 1.107400 0.000000 16 H 3.820872 4.920868 3.637623 1.088025 1.850340 17 S 1.857228 2.492149 2.436619 2.809588 3.060657 18 O 2.611142 3.616513 2.702042 1.526587 2.020405 19 O 2.739759 3.076219 3.638873 3.756589 4.282305 16 17 18 19 16 H 0.000000 17 S 3.557944 0.000000 18 O 1.981595 1.672698 0.000000 19 O 4.383591 1.469430 2.693256 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 1.438214 -1.341179 0.562176 2 1 0 1.271747 -2.360933 0.906947 3 6 0 2.610974 -0.991950 -0.116621 4 1 0 3.390981 -1.731459 -0.293950 5 6 0 2.780039 0.307812 -0.597556 6 1 0 3.687455 0.559656 -1.143152 7 6 0 1.777683 1.262830 -0.393358 8 1 0 1.883998 2.276249 -0.778762 9 6 0 0.633438 0.925745 0.328175 10 6 0 0.458462 -0.374187 0.780099 11 6 0 -0.948079 -0.721840 1.282743 12 1 0 -1.045479 -1.752451 1.655871 13 1 0 -1.312935 -0.014568 2.055290 14 6 0 -0.535380 1.885134 0.473523 15 1 0 -1.041395 1.932799 1.457398 16 1 0 -0.519546 2.822376 -0.078858 17 16 0 -1.938911 -0.435066 -0.261701 18 8 0 -1.643491 1.209895 -0.330597 19 8 0 -1.429553 -1.270495 -1.357985 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7733692 0.8776801 0.7337708 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 347.0210399678 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\rotatedA_productopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999940 -0.001575 -0.008662 0.006589 Ang= -1.26 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999681 0.008677 0.019980 -0.012797 Ang= 2.90 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) = -0.579277349634E-01 A.U. after 14 cycles NFock= 13 Conv=0.33D-08 -V/T= 0.9983 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 0.005393846 -0.006108336 0.001984341 2 1 0.001585016 -0.000287767 -0.000867100 3 6 -0.001946706 -0.003915496 0.003147905 4 1 -0.000957413 -0.001068816 0.000902703 5 6 -0.000679003 0.005052562 -0.001317936 6 1 -0.000579071 0.001668623 -0.000484931 7 6 0.009146256 0.004491754 0.000128971 8 1 0.001482091 -0.000683038 -0.001230997 9 6 -0.009833445 0.035421936 -0.001254727 10 6 -0.035242120 -0.018121202 0.019804755 11 6 0.026577462 -0.000971558 -0.014449430 12 1 0.000916773 0.003536963 -0.001050918 13 1 0.001792929 -0.006371400 -0.000921992 14 6 -0.029754979 -0.041266338 -0.023796864 15 1 0.013330004 0.005136946 0.000332036 16 1 0.009454832 0.005747575 0.002430064 17 16 -0.006742474 -0.002209858 -0.003567815 18 8 0.014176612 0.009442768 0.007516928 19 8 0.001879390 0.010504683 0.012695008 ------------------------------------------------------------------- Cartesian Forces: Max 0.041266338 RMS 0.012359632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032447908 RMS 0.008788082 Search for a local minimum. Step number 9 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 8 7 9 ITU= 0 -1 1 1 1 0 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00560 0.00716 0.00854 0.01079 0.01370 Eigenvalues --- 0.01474 0.01831 0.02000 0.02286 0.02314 Eigenvalues --- 0.02789 0.02967 0.03132 0.03259 0.04510 Eigenvalues --- 0.06285 0.07076 0.07945 0.08433 0.09633 Eigenvalues --- 0.10288 0.10864 0.10937 0.11130 0.11212 Eigenvalues --- 0.11681 0.14787 0.14890 0.15300 0.16518 Eigenvalues --- 0.20321 0.23140 0.25223 0.26244 0.26542 Eigenvalues --- 0.26747 0.27300 0.27567 0.27938 0.28037 Eigenvalues --- 0.39923 0.40357 0.42221 0.44497 0.50373 Eigenvalues --- 0.63143 0.64165 0.67770 0.70431 2.73195 Eigenvalues --- 48.99819 RFO step: Lambda=-1.29940675D-02 EMin= 5.59809015D-03 Quartic linear search produced a step of 0.00257. Iteration 1 RMS(Cart)= 0.11969444 RMS(Int)= 0.01689322 Iteration 2 RMS(Cart)= 0.02217724 RMS(Int)= 0.00542984 Iteration 3 RMS(Cart)= 0.00098474 RMS(Int)= 0.00535254 Iteration 4 RMS(Cart)= 0.00002962 RMS(Int)= 0.00535252 Iteration 5 RMS(Cart)= 0.00000121 RMS(Int)= 0.00535252 Iteration 6 RMS(Cart)= 0.00000005 RMS(Int)= 0.00535252 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05839 -0.00036 0.00000 -0.00049 -0.00049 2.05790 R2 2.64433 -0.00331 0.00002 0.01880 0.01881 2.66314 R3 2.63376 0.00727 -0.00002 -0.01450 -0.01450 2.61927 R4 2.05861 -0.00001 0.00000 0.00004 0.00003 2.05865 R5 2.63836 0.00511 -0.00002 -0.01122 -0.01126 2.62710 R6 2.05668 0.00006 0.00000 0.00172 0.00172 2.05840 R7 2.64459 -0.00252 0.00002 0.01633 0.01633 2.66092 R8 2.05872 0.00007 0.00000 -0.00091 -0.00091 2.05781 R9 2.63448 0.00870 -0.00002 -0.00355 -0.00355 2.63093 R10 2.62167 0.02884 0.00000 0.02459 0.02461 2.64628 R11 2.87070 -0.01088 0.00007 0.04439 0.04446 2.91516 R12 2.89805 -0.03245 0.00007 0.06597 0.06603 2.96408 R13 2.07945 -0.00376 0.00001 0.01587 0.01588 2.09533 R14 2.09596 -0.00542 0.00001 0.01375 0.01376 2.10972 R15 2.09268 0.00288 0.00000 -0.00428 -0.00547 2.08721 R16 2.05607 0.00391 0.00001 0.01984 0.01985 2.07592 R17 2.88483 -0.01442 0.00006 0.03085 0.02972 2.91455 R18 3.81801 -0.00995 0.00000 0.04291 0.04445 3.86246 R19 3.16094 -0.00602 0.00009 0.11442 0.11451 3.27545 R20 2.77682 -0.01542 0.00001 0.01759 0.01760 2.79442 A1 2.11212 -0.00272 0.00000 -0.01100 -0.01102 2.10110 A2 2.08590 0.00099 0.00000 0.01707 0.01704 2.10294 A3 2.08501 0.00171 0.00000 -0.00622 -0.00620 2.07881 A4 2.10556 -0.00281 0.00000 -0.01220 -0.01219 2.09336 A5 2.09546 0.00211 0.00000 0.00187 0.00185 2.09731 A6 2.08196 0.00069 0.00000 0.01032 0.01033 2.09229 A7 2.08182 0.00035 0.00000 0.00815 0.00815 2.08997 A8 2.09244 0.00304 0.00000 0.00542 0.00539 2.09783 A9 2.10878 -0.00338 0.00000 -0.01366 -0.01366 2.09513 A10 2.10981 -0.00369 0.00000 -0.00731 -0.00732 2.10249 A11 2.09254 0.00321 0.00000 -0.00467 -0.00466 2.08788 A12 2.08073 0.00047 0.00000 0.01199 0.01198 2.09271 A13 2.09287 -0.00770 0.00000 -0.00462 -0.00456 2.08831 A14 2.12743 -0.01512 -0.00001 -0.00628 -0.00632 2.12110 A15 2.05280 0.02310 0.00001 0.01024 0.01022 2.06302 A16 2.10658 -0.00239 0.00001 0.00789 0.00783 2.11441 A17 2.13969 -0.01203 0.00000 -0.01016 -0.01028 2.12941 A18 2.02068 0.01411 0.00000 -0.00236 -0.00251 2.01816 A19 1.98738 -0.00166 -0.00001 -0.11875 -0.12971 1.85767 A20 1.96648 0.00129 -0.00002 -0.12519 -0.13684 1.82964 A21 1.90915 -0.00181 -0.00001 -0.11728 -0.15070 1.75845 A22 2.05304 -0.00524 -0.00003 -0.05420 -0.05921 1.99383 A23 2.07631 -0.01521 -0.00002 -0.06117 -0.06794 2.00836 A24 1.80159 0.02720 0.00008 0.11555 0.11730 1.91889 A25 2.00494 0.00423 0.00000 0.01259 0.00501 2.00995 A26 1.69528 0.00087 0.00005 0.05292 0.05502 1.75030 A27 2.05687 -0.00707 -0.00001 -0.13978 -0.13979 1.91709 A28 2.14300 0.00017 0.00004 -0.06605 -0.06657 2.07643 A29 1.94771 -0.00762 0.00003 -0.07468 -0.07420 1.87350 D1 -0.02353 -0.00036 0.00000 -0.00879 -0.00872 -0.03225 D2 3.09605 -0.00078 0.00001 -0.00950 -0.00941 3.08664 D3 3.13734 0.00058 0.00000 -0.00005 -0.00008 3.13727 D4 -0.02627 0.00016 0.00000 -0.00076 -0.00077 -0.02703 D5 -3.11932 -0.00046 0.00000 0.00787 0.00794 -3.11137 D6 -0.17858 -0.00070 0.00003 -0.02072 -0.02062 -0.19920 D7 0.00329 -0.00143 0.00001 -0.00105 -0.00103 0.00226 D8 2.94403 -0.00167 0.00004 -0.02963 -0.02959 2.91443 D9 -3.11784 0.00020 0.00000 0.00463 0.00467 -3.11317 D10 0.00597 0.00096 0.00000 -0.00153 -0.00153 0.00444 D11 0.00203 -0.00026 0.00000 0.00365 0.00370 0.00572 D12 3.12584 0.00050 0.00000 -0.00251 -0.00250 3.12334 D13 -3.12029 -0.00147 0.00000 0.00652 0.00653 -3.11375 D14 0.03734 -0.00064 0.00000 0.00576 0.00576 0.04309 D15 0.00325 -0.00066 0.00000 0.00049 0.00054 0.00379 D16 -3.12231 0.00018 0.00000 -0.00027 -0.00023 -3.12255 D17 -0.06026 -0.00022 0.00001 -0.00722 -0.00716 -0.06742 D18 -3.04600 -0.00443 0.00001 -0.00310 -0.00307 -3.04907 D19 3.09710 0.00064 0.00000 -0.00780 -0.00775 3.08934 D20 0.11135 -0.00357 0.00001 -0.00368 -0.00366 0.10769 D21 0.04005 0.00130 -0.00001 0.00520 0.00517 0.04523 D22 -2.91378 0.00428 -0.00004 0.03289 0.03298 -2.88080 D23 3.03236 0.00209 -0.00002 -0.00014 -0.00019 3.03217 D24 0.07853 0.00508 -0.00004 0.02756 0.02761 0.10614 D25 -2.45014 0.02049 0.00004 0.14953 0.14624 -2.30390 D26 0.10403 -0.00693 -0.00005 -0.02923 -0.02554 0.07849 D27 1.95428 0.00549 0.00005 0.08456 0.08419 2.03848 D28 0.84389 0.01891 0.00005 0.15479 0.15151 0.99539 D29 -2.88513 -0.00851 -0.00005 -0.02397 -0.02027 -2.90540 D30 -1.03488 0.00390 0.00005 0.08982 0.08947 -0.94541 D31 0.21592 0.00074 -0.00003 0.07785 0.06259 0.27851 D32 2.40325 -0.00204 -0.00006 -0.28584 -0.27085 2.13240 D33 -3.11735 -0.00110 0.00000 0.05173 0.03668 -3.08067 D34 -0.93003 -0.00387 -0.00003 -0.31195 -0.29676 -1.22678 D35 0.73866 0.01700 -0.00002 0.03610 0.03406 0.77273 D36 2.86891 0.00908 -0.00001 0.02361 0.02612 2.89503 D37 -1.76011 0.00619 0.00001 -0.01715 -0.01604 -1.77615 D38 -2.36850 0.00740 0.00000 0.02116 0.02005 -2.34845 Item Value Threshold Converged? Maximum Force 0.032448 0.000450 NO RMS Force 0.008788 0.000300 NO Maximum Displacement 0.490095 0.001800 NO RMS Displacement 0.129855 0.001200 NO Predicted change in Energy=-8.477745D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.471944 -1.401766 0.568040 2 1 0 1.265278 -2.402885 0.943487 3 6 0 2.657337 -1.139479 -0.147570 4 1 0 3.386640 -1.933963 -0.301454 5 6 0 2.886302 0.123676 -0.681118 6 1 0 3.792426 0.311544 -1.255689 7 6 0 1.937855 1.149439 -0.505045 8 1 0 2.100664 2.133034 -0.943042 9 6 0 0.793659 0.906651 0.250049 10 6 0 0.558338 -0.376899 0.758092 11 6 0 -0.899139 -0.646945 1.271027 12 1 0 -0.898211 -1.672186 1.693307 13 1 0 -0.991719 -0.038205 2.202290 14 6 0 -0.330184 1.956329 0.372003 15 1 0 -0.672963 2.135501 1.406571 16 1 0 -0.191267 2.859916 -0.237094 17 16 0 -2.107492 -0.222195 0.111371 18 8 0 -1.632769 1.406467 -0.244161 19 8 0 -1.777631 -1.101788 -1.030641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088995 0.000000 3 C 1.409272 2.173575 0.000000 4 H 2.169173 2.503985 1.089389 0.000000 5 C 2.426474 3.413293 1.390201 2.151363 0.000000 6 H 3.412632 4.311726 2.149843 2.473364 1.089260 7 C 2.806641 3.894819 2.425817 3.412887 1.408099 8 H 3.895314 4.983114 3.413503 4.313448 2.173328 9 C 2.426929 3.414135 2.796077 3.885460 2.420594 10 C 1.386056 2.153778 2.409886 3.397996 2.782322 11 C 2.585727 2.806299 3.860509 4.743102 4.328313 12 H 2.637610 2.403505 4.039124 4.733661 4.815138 13 H 3.255719 3.502904 4.477751 5.388196 4.835214 14 C 3.816137 4.677055 4.333505 5.422425 3.848826 15 H 4.220904 4.956630 4.922576 5.996522 4.590671 16 H 4.645046 5.586804 4.910980 5.982211 4.141932 17 S 3.796354 4.101635 4.859224 5.769407 5.068100 18 O 4.264398 4.931567 4.989607 6.029612 4.717890 19 O 3.633938 3.853483 4.522187 5.281470 4.834894 6 7 8 9 10 6 H 0.000000 7 C 2.169094 0.000000 8 H 2.505521 1.088948 0.000000 9 C 3.407933 1.392228 2.153077 0.000000 10 C 3.871510 2.414185 3.401821 1.400352 0.000000 11 C 5.414220 3.798680 4.650721 2.514284 1.568524 12 H 5.885052 4.564821 5.515731 3.405264 2.161928 13 H 5.913374 4.162039 4.916322 2.809195 2.145483 14 C 4.727643 2.562086 2.769402 1.542634 2.526359 15 H 5.509461 3.382746 3.635065 2.235755 2.872070 16 H 4.837515 2.744211 2.505926 2.241123 3.468325 17 S 6.079701 4.315806 4.936341 3.116119 2.747514 18 O 5.626259 3.589357 3.867151 2.526185 2.997641 19 O 5.750973 4.375970 5.051032 3.505072 3.030146 11 12 13 14 15 11 C 0.000000 12 H 1.108801 0.000000 13 H 1.116417 1.713973 0.000000 14 C 2.812293 3.903156 2.786709 0.000000 15 H 2.794913 3.825106 2.336616 1.104506 0.000000 16 H 3.882472 4.976562 3.871747 1.098529 1.859689 17 S 1.727811 2.463200 2.377129 2.823601 3.048630 18 O 2.655279 3.710992 2.912584 1.542315 2.043927 19 O 2.505255 2.918668 3.492951 3.662594 4.200040 16 17 18 19 16 H 0.000000 17 S 3.645923 0.000000 18 O 2.047070 1.733292 0.000000 19 O 4.340665 1.478744 2.632656 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 1.514482 -1.406833 0.426926 2 1 0 1.350013 -2.455377 0.670677 3 6 0 2.722515 -0.994925 -0.170600 4 1 0 3.509710 -1.722904 -0.363313 5 6 0 2.902071 0.333317 -0.539643 6 1 0 3.828024 0.638915 -1.025142 7 6 0 1.880308 1.275493 -0.313707 8 1 0 2.006100 2.311546 -0.624474 9 6 0 0.709602 0.880604 0.328016 10 6 0 0.526611 -0.465210 0.669018 11 6 0 -0.939361 -0.876390 1.046012 12 1 0 -0.898412 -1.942557 1.347758 13 1 0 -1.128546 -0.388010 2.031954 14 6 0 -0.485046 1.842890 0.490935 15 1 0 -0.902097 1.878975 1.513040 16 1 0 -0.367287 2.818447 -0.000174 17 16 0 -2.098459 -0.387286 -0.138302 18 8 0 -1.708750 1.296304 -0.272301 19 8 0 -1.642407 -1.105821 -1.347603 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8667041 0.8149635 0.6743096 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 344.2478013806 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\fht14\Labs\Year3\Transition States\Method3\rotatedA_productopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999308 -0.034363 -0.011561 0.008325 Ang= -4.26 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) = -0.513653500759E-01 A.U. after 18 cycles NFock= 17 Conv=0.63D-08 -V/T= 0.9985 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 0.008805440 -0.004402812 -0.000110005 2 1 0.001034515 0.000132102 -0.000870569 3 6 -0.004696234 -0.004451159 0.006034301 4 1 -0.000788092 -0.000602469 0.000493306 5 6 -0.002134095 0.007703942 -0.001406814 6 1 -0.000717638 0.001006787 -0.000205642 7 6 0.007158436 0.000597664 0.003866171 8 1 0.000953174 -0.000728423 -0.000929035 9 6 -0.026484659 0.025613854 -0.005839464 10 6 -0.048658221 -0.006764574 -0.001117523 11 6 0.072173084 0.004864053 0.043745692 12 1 -0.008158786 -0.002007209 -0.007924125 13 1 -0.003837470 0.000296919 -0.000054844 14 6 -0.027880498 -0.041632786 -0.019667673 15 1 0.009378485 0.004562633 -0.001860564 16 1 0.001692854 -0.001487325 0.002902661 17 16 -0.004546272 0.007987102 -0.040799450 18 8 0.036594130 0.001256774 0.021982586 19 8 -0.009888151 0.008054925 0.001760990 ------------------------------------------------------------------- Cartesian Forces: Max 0.072173084 RMS 0.017857750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.068138719 RMS 0.020840621 Search for a local minimum. Step number 10 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 8 7 10 9 DE= 6.56D-03 DEPred=-8.48D-03 R=-7.74D-01 Trust test=-7.74D-01 RLast= 6.10D-01 DXMaxT set to 1.78D-01 ITU= -1 0 -1 1 1 1 0 -1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.66371. Iteration 1 RMS(Cart)= 0.08866585 RMS(Int)= 0.00415849 Iteration 2 RMS(Cart)= 0.00495249 RMS(Int)= 0.00113775 Iteration 3 RMS(Cart)= 0.00001486 RMS(Int)= 0.00113772 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00113772 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05790 -0.00062 0.00033 0.00000 0.00033 2.05823 R2 2.66314 -0.00723 -0.01248 0.00000 -0.01248 2.65066 R3 2.61927 0.00839 0.00962 0.00000 0.00962 2.62888 R4 2.05865 -0.00016 -0.00002 0.00000 -0.00002 2.05862 R5 2.62710 0.00203 0.00748 0.00000 0.00748 2.63458 R6 2.05840 -0.00031 -0.00114 0.00000 -0.00114 2.05726 R7 2.66092 -0.00763 -0.01084 0.00000 -0.01084 2.65008 R8 2.05781 -0.00014 0.00060 0.00000 0.00060 2.05842 R9 2.63093 0.00379 0.00236 0.00000 0.00235 2.63328 R10 2.64628 0.02158 -0.01634 0.00000 -0.01634 2.62994 R11 2.91516 -0.02118 -0.02951 0.00000 -0.02951 2.88565 R12 2.96408 -0.04476 -0.04383 0.00000 -0.04383 2.92025 R13 2.09533 -0.00117 -0.01054 0.00000 -0.01054 2.08479 R14 2.10972 0.00043 -0.00913 0.00000 -0.00913 2.10059 R15 2.08721 -0.00595 0.00363 0.00000 0.00392 2.09113 R16 2.07592 -0.00262 -0.01317 0.00000 -0.01317 2.06274 R17 2.91455 -0.02596 -0.01973 0.00000 -0.01943 2.89512 R18 3.86246 0.00705 -0.02950 0.00000 -0.02988 3.83258 R19 3.27545 -0.01913 -0.07600 0.00000 -0.07600 3.19945 R20 2.79442 -0.00836 -0.01168 0.00000 -0.01168 2.78274 A1 2.10110 -0.00367 0.00732 0.00000 0.00732 2.10842 A2 2.10294 -0.00179 -0.01131 0.00000 -0.01131 2.09164 A3 2.07881 0.00562 0.00412 0.00000 0.00411 2.08292 A4 2.09336 -0.00193 0.00809 0.00000 0.00809 2.10145 A5 2.09731 0.00164 -0.00123 0.00000 -0.00123 2.09609 A6 2.09229 0.00042 -0.00685 0.00000 -0.00686 2.08543 A7 2.08997 0.00107 -0.00541 0.00000 -0.00541 2.08456 A8 2.09783 0.00041 -0.00358 0.00000 -0.00357 2.09426 A9 2.09513 -0.00147 0.00906 0.00000 0.00906 2.10419 A10 2.10249 -0.00411 0.00486 0.00000 0.00486 2.10735 A11 2.08788 0.00543 0.00309 0.00000 0.00309 2.09097 A12 2.09271 -0.00123 -0.00795 0.00000 -0.00795 2.08476 A13 2.08831 -0.00344 0.00303 0.00000 0.00302 2.09132 A14 2.12110 -0.03489 0.00420 0.00000 0.00421 2.12531 A15 2.06302 0.03969 -0.00678 0.00000 -0.00678 2.05624 A16 2.11441 -0.00893 -0.00520 0.00000 -0.00518 2.10923 A17 2.12941 -0.01264 0.00682 0.00000 0.00685 2.13626 A18 2.01816 0.02536 0.00167 0.00000 0.00170 2.01987 A19 1.85767 0.01298 0.08609 0.00000 0.08958 1.94725 A20 1.82964 0.00803 0.09082 0.00000 0.09440 1.92404 A21 1.75845 0.00184 0.10002 0.00000 0.10689 1.86534 A22 1.99383 -0.02645 0.03930 0.00000 0.04052 2.03434 A23 2.00836 -0.00520 0.04509 0.00000 0.04671 2.05507 A24 1.91889 0.06464 -0.07785 0.00000 -0.07833 1.84056 A25 2.00995 0.00663 -0.00332 0.00000 -0.00168 2.00827 A26 1.75030 -0.05202 -0.03652 0.00000 -0.03706 1.71324 A27 1.91709 -0.00494 0.09278 0.00000 0.09278 2.00987 A28 2.07643 0.06686 0.04418 0.00000 0.04430 2.12073 A29 1.87350 0.06814 0.04925 0.00000 0.04917 1.92267 D1 -0.03225 0.00530 0.00579 0.00000 0.00578 -0.02647 D2 3.08664 0.01146 0.00625 0.00000 0.00623 3.09287 D3 3.13727 -0.00122 0.00005 0.00000 0.00006 3.13732 D4 -0.02703 0.00494 0.00051 0.00000 0.00051 -0.02652 D5 -3.11137 -0.00317 -0.00527 0.00000 -0.00529 -3.11666 D6 -0.19920 0.02029 0.01369 0.00000 0.01367 -0.18553 D7 0.00226 0.00332 0.00068 0.00000 0.00068 0.00294 D8 2.91443 0.02679 0.01964 0.00000 0.01964 2.93407 D9 -3.11317 -0.00445 -0.00310 0.00000 -0.00311 -3.11628 D10 0.00444 -0.00389 0.00102 0.00000 0.00102 0.00546 D11 0.00572 0.00167 -0.00245 0.00000 -0.00246 0.00326 D12 3.12334 0.00224 0.00166 0.00000 0.00166 3.12500 D13 -3.11375 0.00083 -0.00434 0.00000 -0.00434 -3.11809 D14 0.04309 -0.00522 -0.00382 0.00000 -0.00382 0.03927 D15 0.00379 0.00144 -0.00036 0.00000 -0.00037 0.00342 D16 -3.12255 -0.00462 0.00016 0.00000 0.00015 -3.12240 D17 -0.06742 0.01350 0.00475 0.00000 0.00474 -0.06268 D18 -3.04907 -0.00020 0.00203 0.00000 0.00203 -3.04704 D19 3.08934 0.00751 0.00515 0.00000 0.00514 3.09448 D20 0.10769 -0.00620 0.00243 0.00000 0.00243 0.11012 D21 0.04523 -0.01284 -0.00343 0.00000 -0.00343 0.04180 D22 -2.88080 -0.03045 -0.02189 0.00000 -0.02191 -2.90272 D23 3.03217 -0.00625 0.00013 0.00000 0.00013 3.03230 D24 0.10614 -0.02386 -0.01833 0.00000 -0.01835 0.08779 D25 -2.30390 0.00175 -0.09706 0.00000 -0.09639 -2.40029 D26 0.07849 -0.02417 0.01695 0.00000 0.01621 0.09470 D27 2.03848 -0.04987 -0.05588 0.00000 -0.05580 1.98267 D28 0.99539 -0.00806 -0.10056 0.00000 -0.09989 0.89550 D29 -2.90540 -0.03398 0.01345 0.00000 0.01271 -2.89269 D30 -0.94541 -0.05968 -0.05938 0.00000 -0.05931 -1.00472 D31 0.27851 -0.01824 -0.04154 0.00000 -0.03878 0.23974 D32 2.13240 -0.00843 0.17976 0.00000 0.17703 2.30943 D33 -3.08067 0.00010 -0.02435 0.00000 -0.02162 -3.10229 D34 -1.22678 0.00990 0.19696 0.00000 0.19419 -1.03259 D35 0.77273 -0.01254 -0.02261 0.00000 -0.02217 0.75055 D36 2.89503 -0.01828 -0.01734 0.00000 -0.01787 2.87716 D37 -1.77615 -0.00689 0.01065 0.00000 0.01042 -1.76573 D38 -2.34845 -0.01843 -0.01331 0.00000 -0.01308 -2.36153 Item Value Threshold Converged? Maximum Force 0.068139 0.000450 NO RMS Force 0.020841 0.000300 NO Maximum Displacement 0.326619 0.001800 NO RMS Displacement 0.087238 0.001200 NO Predicted change in Energy=-2.393275D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.459110 -1.399575 0.565821 2 1 0 1.247026 -2.395298 0.952916 3 6 0 2.620843 -1.151236 -0.179951 4 1 0 3.340588 -1.948631 -0.361253 5 6 0 2.849157 0.114615 -0.717701 6 1 0 3.742650 0.289115 -1.314686 7 6 0 1.919726 1.143538 -0.507701 8 1 0 2.075044 2.131048 -0.940373 9 6 0 0.793027 0.909376 0.278101 10 6 0 0.557426 -0.363830 0.788274 11 6 0 -0.857960 -0.606497 1.359103 12 1 0 -0.957038 -1.621488 1.779907 13 1 0 -1.066965 0.107184 2.185298 14 6 0 -0.307626 1.955764 0.437554 15 1 0 -0.715104 2.093838 1.457071 16 1 0 -0.231991 2.867640 -0.157642 17 16 0 -1.970842 -0.268361 -0.022731 18 8 0 -1.543212 1.355271 -0.240575 19 8 0 -1.604792 -1.166225 -1.131012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089168 0.000000 3 C 1.402667 2.172200 0.000000 4 H 2.168154 2.511883 1.089377 0.000000 5 C 2.423310 3.414301 1.394160 2.150708 0.000000 6 H 3.406250 4.310015 2.149577 2.465399 1.088656 7 C 2.798579 3.887067 2.421771 3.406143 1.402364 8 H 3.887582 4.975738 3.413140 4.310540 2.171366 9 C 2.420270 3.403287 2.792284 3.881630 2.418871 10 C 1.391146 2.151631 2.411464 3.402793 2.783685 11 C 2.574312 2.792089 3.842851 4.731676 4.309969 12 H 2.713120 2.478022 4.106509 4.812606 4.872291 13 H 3.357690 3.624325 4.558284 5.489793 4.874779 14 C 3.794220 4.649116 4.314011 5.402949 3.832717 15 H 4.210162 4.925085 4.933446 6.008036 4.620704 16 H 4.646757 5.578472 4.928542 6.000104 4.169687 17 S 3.659318 3.978746 4.678436 5.581146 4.884879 18 O 4.153720 4.824584 4.860618 5.897612 4.589093 19 O 3.510155 3.739818 4.331367 5.065715 4.652853 6 7 8 9 10 6 H 0.000000 7 C 2.168944 0.000000 8 H 2.512715 1.089267 0.000000 9 C 3.409101 1.393473 2.149588 0.000000 10 C 3.872264 2.409891 3.393494 1.391704 0.000000 11 C 5.396006 3.776655 4.624311 2.488412 1.545332 12 H 5.942556 4.599380 5.538499 3.423948 2.204232 13 H 5.951082 4.152902 4.872173 2.782172 2.193667 14 C 4.717287 2.552315 2.757993 1.527019 2.500367 15 H 5.550786 3.421363 3.678865 2.251083 2.847236 16 H 4.877019 2.779380 2.545123 2.252850 3.458372 17 S 5.884209 4.167154 4.792539 3.019360 2.656875 18 O 5.498249 3.479673 3.766076 2.434308 2.902847 19 O 5.544988 4.259783 4.944648 3.470339 3.000447 11 12 13 14 15 11 C 0.000000 12 H 1.103223 0.000000 13 H 1.111585 1.778969 0.000000 14 C 2.778003 3.875613 2.654892 0.000000 15 H 2.705885 3.737165 2.144975 1.106579 0.000000 16 H 3.842132 4.942880 3.715733 1.091558 1.854579 17 S 1.806186 2.471489 2.415247 2.815117 3.057233 18 O 2.622417 3.645140 2.769367 1.532033 2.028114 19 O 2.659272 3.016671 3.592873 3.726910 4.256492 16 17 18 19 16 H 0.000000 17 S 3.588357 0.000000 18 O 2.003357 1.693075 0.000000 19 O 4.370824 1.472562 2.674810 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 1.461519 -1.366895 0.514787 2 1 0 1.293316 -2.397471 0.824476 3 6 0 2.646869 -0.997315 -0.137768 4 1 0 3.427706 -1.734295 -0.321882 5 6 0 2.822307 0.313296 -0.579584 6 1 0 3.736470 0.582667 -1.105812 7 6 0 1.815488 1.265809 -0.365906 8 1 0 1.930440 2.287686 -0.725151 9 6 0 0.661680 0.909878 0.329657 10 6 0 0.481132 -0.406680 0.743079 11 6 0 -0.946708 -0.774843 1.205441 12 1 0 -1.003103 -1.819780 1.554765 13 1 0 -1.252062 -0.132168 2.059459 14 6 0 -0.513794 1.872433 0.483074 15 1 0 -0.990117 1.916633 1.480911 16 1 0 -0.463397 2.824817 -0.047890 17 16 0 -1.994540 -0.415840 -0.221259 18 8 0 -1.663645 1.242251 -0.309289 19 8 0 -1.503551 -1.213344 -1.357637 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8042291 0.8559858 0.7128426 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 346.0648783566 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\rotatedA_productopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999913 -0.011965 -0.004122 0.003711 Ang= -1.51 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999711 0.022391 0.007404 -0.004625 Ang= 2.75 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) = -0.601504784504E-01 A.U. after 15 cycles NFock= 14 Conv=0.63D-08 -V/T= 0.9983 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 0.006374960 -0.005391404 0.001261336 2 1 0.001389664 -0.000139817 -0.000852666 3 6 -0.002827488 -0.004029999 0.004090801 4 1 -0.000900409 -0.000911792 0.000760692 5 6 -0.001184934 0.005884924 -0.001289001 6 1 -0.000619235 0.001448019 -0.000392963 7 6 0.008457728 0.003154553 0.001419841 8 1 0.001302019 -0.000697674 -0.001123863 9 6 -0.016019440 0.032133220 -0.002781997 10 6 -0.039804216 -0.014455577 0.013022630 11 6 0.040143887 0.001513134 0.003919009 12 1 -0.001530160 0.001900872 -0.002822971 13 1 -0.000070971 -0.004438910 -0.001313826 14 6 -0.029458517 -0.042154458 -0.022662621 15 1 0.012166087 0.004960453 -0.000633314 16 1 0.007007103 0.003042995 0.002596472 17 16 -0.005653459 0.001354783 -0.015385389 18 8 0.022215637 0.007020839 0.012562975 19 8 -0.000988255 0.009805838 0.009624855 ------------------------------------------------------------------- Cartesian Forces: Max 0.042154458 RMS 0.013062782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035221231 RMS 0.009771390 Search for a local minimum. Step number 11 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 7 10 9 11 ITU= 0 -1 0 -1 1 1 1 0 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00561 0.00721 0.00852 0.01082 0.01396 Eigenvalues --- 0.01725 0.02006 0.02271 0.02289 0.02678 Eigenvalues --- 0.02803 0.02998 0.03155 0.03891 0.05124 Eigenvalues --- 0.05804 0.07074 0.08087 0.08338 0.09554 Eigenvalues --- 0.10271 0.10875 0.10937 0.11132 0.11260 Eigenvalues --- 0.11748 0.14787 0.15130 0.15590 0.16503 Eigenvalues --- 0.21908 0.23885 0.26243 0.26508 0.26611 Eigenvalues --- 0.27269 0.27525 0.27775 0.28034 0.36516 Eigenvalues --- 0.39828 0.40304 0.43174 0.45611 0.50601 Eigenvalues --- 0.61792 0.64172 0.69575 0.75262 2.54036 Eigenvalues --- 43.06626 RFO step: Lambda=-5.50172215D-03 EMin= 5.61061350D-03 Quartic linear search produced a step of 0.00922. Maximum step size ( 0.178) exceeded in Quadratic search. -- Step size scaled by 0.944 Iteration 1 RMS(Cart)= 0.06172653 RMS(Int)= 0.00384967 Iteration 2 RMS(Cart)= 0.00346375 RMS(Int)= 0.00062130 Iteration 3 RMS(Cart)= 0.00003171 RMS(Int)= 0.00062100 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05823 -0.00045 0.00000 -0.00193 -0.00193 2.05629 R2 2.65066 -0.00439 0.00006 0.00679 0.00683 2.65749 R3 2.62888 0.00729 -0.00005 0.00679 0.00675 2.63564 R4 2.05862 -0.00005 0.00000 -0.00113 -0.00113 2.05749 R5 2.63458 0.00437 -0.00003 0.00465 0.00459 2.63917 R6 2.05726 -0.00006 0.00001 0.00080 0.00081 2.05807 R7 2.65008 -0.00410 0.00005 0.00684 0.00689 2.65697 R8 2.05842 0.00000 0.00000 -0.00098 -0.00099 2.05743 R9 2.63328 0.00675 -0.00001 0.00731 0.00732 2.64060 R10 2.62994 0.02551 0.00008 0.04411 0.04421 2.67415 R11 2.88565 -0.01621 0.00014 0.00761 0.00775 2.89340 R12 2.92025 -0.03522 0.00020 0.01229 0.01250 2.93275 R13 2.08479 -0.00269 0.00005 0.00803 0.00808 2.09287 R14 2.10059 -0.00381 0.00004 0.00480 0.00484 2.10543 R15 2.09113 -0.00048 -0.00001 -0.01404 -0.01271 2.07842 R16 2.06274 0.00161 0.00006 0.01193 0.01199 2.07473 R17 2.89512 -0.02055 0.00009 -0.03384 -0.03279 2.86234 R18 3.83258 -0.00378 0.00013 0.09382 0.09254 3.92512 R19 3.19945 -0.00977 0.00036 0.05615 0.05650 3.25595 R20 2.78274 -0.01347 0.00005 -0.01100 -0.01094 2.77180 A1 2.10842 -0.00286 -0.00003 -0.00662 -0.00666 2.10175 A2 2.09164 0.00026 0.00005 0.01089 0.01094 2.10257 A3 2.08292 0.00263 -0.00002 -0.00424 -0.00425 2.07867 A4 2.10145 -0.00256 -0.00004 -0.00835 -0.00838 2.09307 A5 2.09609 0.00204 0.00001 0.00339 0.00338 2.09947 A6 2.08543 0.00054 0.00003 0.00497 0.00502 2.09045 A7 2.08456 0.00058 0.00003 0.00279 0.00281 2.08737 A8 2.09426 0.00218 0.00002 0.00795 0.00796 2.10222 A9 2.10419 -0.00275 -0.00004 -0.01075 -0.01079 2.09340 A10 2.10735 -0.00352 -0.00002 -0.00622 -0.00626 2.10109 A11 2.09097 0.00333 -0.00001 -0.00123 -0.00121 2.08976 A12 2.08476 0.00020 0.00004 0.00745 0.00747 2.09223 A13 2.09132 -0.00556 -0.00001 -0.00847 -0.00847 2.08285 A14 2.12531 -0.01888 -0.00002 -0.00438 -0.00448 2.12083 A15 2.05624 0.02504 0.00003 0.01514 0.01511 2.07135 A16 2.10923 -0.00443 0.00002 0.00244 0.00243 2.11165 A17 2.13626 -0.01142 -0.00003 -0.00426 -0.00441 2.13185 A18 2.01987 0.01670 -0.00001 0.00610 0.00600 2.02586 A19 1.94725 0.00169 -0.00037 0.00002 -0.00060 1.94665 A20 1.92404 0.00289 -0.00039 -0.01154 -0.01219 1.91185 A21 1.86534 -0.00130 -0.00040 -0.05322 -0.05415 1.81119 A22 2.03434 -0.01185 -0.00017 -0.02234 -0.02512 2.00923 A23 2.05507 -0.01080 -0.00020 -0.04271 -0.04403 2.01104 A24 1.84056 0.03428 0.00036 0.03667 0.03664 1.87720 A25 2.00827 0.00471 0.00003 0.00032 -0.00263 2.00564 A26 1.71324 -0.01469 0.00017 -0.01606 -0.01553 1.69771 A27 2.00987 -0.00673 -0.00043 -0.05288 -0.05332 1.95655 A28 2.12073 0.01993 -0.00021 -0.06554 -0.06558 2.05515 A29 1.92267 0.01461 -0.00023 0.00133 0.00134 1.92401 D1 -0.02647 0.00136 -0.00003 -0.00199 -0.00202 -0.02849 D2 3.09287 0.00296 -0.00003 -0.00111 -0.00118 3.09169 D3 3.13732 0.00001 0.00000 -0.00324 -0.00324 3.13409 D4 -0.02652 0.00161 0.00000 -0.00237 -0.00239 -0.02892 D5 -3.11666 -0.00125 0.00002 0.00042 0.00045 -3.11622 D6 -0.18553 0.00573 -0.00006 0.02611 0.02600 -0.15953 D7 0.00294 0.00005 0.00000 0.00144 0.00144 0.00438 D8 2.93407 0.00703 -0.00009 0.02712 0.02699 2.96107 D9 -3.11628 -0.00120 0.00001 0.00173 0.00178 -3.11450 D10 0.00546 -0.00055 0.00000 0.00080 0.00081 0.00627 D11 0.00326 0.00034 0.00001 0.00243 0.00245 0.00571 D12 3.12500 0.00099 -0.00001 0.00150 0.00148 3.12648 D13 -3.11809 -0.00067 0.00002 0.00215 0.00221 -3.11588 D14 0.03927 -0.00198 0.00002 0.00205 0.00211 0.04139 D15 0.00342 0.00003 0.00000 0.00137 0.00139 0.00482 D16 -3.12240 -0.00128 0.00000 0.00127 0.00130 -3.12110 D17 -0.06268 0.00392 -0.00002 -0.00243 -0.00249 -0.06517 D18 -3.04704 -0.00289 -0.00001 -0.02113 -0.02105 -3.06809 D19 3.09448 0.00266 -0.00002 -0.00240 -0.00246 3.09202 D20 0.11012 -0.00415 -0.00001 -0.02111 -0.02102 0.08909 D21 0.04180 -0.00298 0.00002 0.00096 0.00100 0.04280 D22 -2.90272 -0.00646 0.00010 -0.02192 -0.02189 -2.92461 D23 3.03230 -0.00024 0.00000 0.01729 0.01736 3.04966 D24 0.08779 -0.00371 0.00009 -0.00559 -0.00553 0.08226 D25 -2.40029 0.01445 0.00046 0.12783 0.12803 -2.27226 D26 0.09470 -0.01129 -0.00009 0.02893 0.02978 0.12448 D27 1.98267 -0.01215 0.00026 0.01314 0.01288 1.99556 D28 0.89550 0.01033 0.00048 0.11149 0.11161 1.00711 D29 -2.89269 -0.01542 -0.00007 0.01260 0.01336 -2.87933 D30 -1.00472 -0.01628 0.00028 -0.00320 -0.00354 -1.00825 D31 0.23974 -0.00501 0.00022 -0.03659 -0.03658 0.20315 D32 2.30943 -0.00368 -0.00087 -0.11056 -0.11121 2.19822 D33 -3.10229 -0.00055 0.00014 -0.01246 -0.01253 -3.11482 D34 -1.03259 0.00078 -0.00095 -0.08643 -0.08716 -1.11975 D35 0.75055 0.00726 0.00011 -0.06469 -0.06382 0.68673 D36 2.87716 0.00105 0.00008 -0.10551 -0.10643 2.77073 D37 -1.76573 0.00327 -0.00005 -0.09826 -0.10017 -1.86589 D38 -2.36153 0.00073 0.00006 -0.08098 -0.07907 -2.44060 Item Value Threshold Converged? Maximum Force 0.035221 0.000450 NO RMS Force 0.009771 0.000300 NO Maximum Displacement 0.233922 0.001800 NO RMS Displacement 0.062339 0.001200 NO Predicted change in Energy=-3.066263D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.467533 -1.414023 0.585452 2 1 0 1.278361 -2.411851 0.976105 3 6 0 2.633546 -1.148197 -0.154400 4 1 0 3.365897 -1.937456 -0.316170 5 6 0 2.845104 0.117678 -0.705098 6 1 0 3.739860 0.303920 -1.297405 7 6 0 1.899941 1.142083 -0.520374 8 1 0 2.054374 2.121481 -0.970149 9 6 0 0.765631 0.905893 0.260731 10 6 0 0.545267 -0.387923 0.789869 11 6 0 -0.863649 -0.650487 1.385308 12 1 0 -0.944952 -1.673658 1.801321 13 1 0 -1.023443 0.008713 2.269186 14 6 0 -0.335657 1.958856 0.411609 15 1 0 -0.642107 2.168943 1.446803 16 1 0 -0.226420 2.845004 -0.227294 17 16 0 -1.932237 -0.267293 -0.022587 18 8 0 -1.587549 1.407004 -0.238386 19 8 0 -1.690434 -1.042439 -1.244102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088144 0.000000 3 C 1.406283 2.170574 0.000000 4 H 2.165800 2.500566 1.088778 0.000000 5 C 2.430911 3.417549 1.396590 2.155473 0.000000 6 H 3.414667 4.313147 2.153842 2.475164 1.089084 7 C 2.818423 3.905927 2.432591 3.416765 1.406009 8 H 3.906925 4.994117 3.419310 4.315408 2.170423 9 C 2.445428 3.432503 2.807263 3.896001 2.424524 10 C 1.394720 2.160648 2.414658 3.402988 2.789231 11 C 2.580148 2.803222 3.853412 4.737127 4.326051 12 H 2.714006 2.483754 4.111764 4.810070 4.884214 13 H 3.326274 3.581828 4.537156 5.453251 4.880973 14 C 3.828580 4.693271 4.334780 5.423321 3.841121 15 H 4.246192 4.989331 4.929216 6.002889 4.582468 16 H 4.655034 5.598845 4.912268 5.982020 4.135320 17 S 3.639111 3.988039 4.651853 5.562900 4.841178 18 O 4.239153 4.926670 4.934951 5.977297 4.639891 19 O 3.668528 3.952007 4.460430 5.218103 4.712483 6 7 8 9 10 6 H 0.000000 7 C 2.166010 0.000000 8 H 2.500298 1.088746 0.000000 9 C 3.411187 1.397344 2.157216 0.000000 10 C 3.878245 2.427509 3.416456 1.415099 0.000000 11 C 5.412960 3.805570 4.663351 2.518242 1.551944 12 H 5.954862 4.627319 5.574951 3.457397 2.212895 13 H 5.957918 4.196707 4.942675 2.835421 2.192385 14 C 4.719045 2.556093 2.765493 1.531121 2.535050 15 H 5.496420 3.374350 3.621453 2.232440 2.894647 16 H 4.830489 2.739936 2.505462 2.232149 3.475908 17 S 5.841586 4.113359 4.743119 2.955524 2.610107 18 O 5.542527 3.508887 3.782797 2.457170 2.971190 19 O 5.594964 4.264588 4.910095 3.477467 3.092537 11 12 13 14 15 11 C 0.000000 12 H 1.107499 0.000000 13 H 1.114145 1.747979 0.000000 14 C 2.834703 3.936712 2.779695 0.000000 15 H 2.828789 3.870785 2.342717 1.099852 0.000000 16 H 3.901924 5.004985 3.861633 1.097902 1.852689 17 S 1.808559 2.505840 2.480788 2.773685 3.123905 18 O 2.719133 3.750174 2.925978 1.514684 2.077083 19 O 2.784061 3.198246 3.727330 3.685725 4.318904 16 17 18 19 16 H 0.000000 17 S 3.555012 0.000000 18 O 1.980061 1.722976 0.000000 19 O 4.276617 1.466771 2.649871 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 1.509041 -1.385137 0.466874 2 1 0 1.385761 -2.430549 0.742507 3 6 0 2.681419 -0.952196 -0.177892 4 1 0 3.483348 -1.660388 -0.379907 5 6 0 2.812019 0.377698 -0.583833 6 1 0 3.714250 0.694950 -1.104826 7 6 0 1.777673 1.299990 -0.346413 8 1 0 1.870589 2.330723 -0.684529 9 6 0 0.632519 0.894500 0.344075 10 6 0 0.496452 -0.461481 0.725264 11 6 0 -0.911438 -0.894712 1.213822 12 1 0 -0.926384 -1.959555 1.517864 13 1 0 -1.165441 -0.347767 2.150652 14 6 0 -0.558082 1.836559 0.542380 15 1 0 -0.927692 1.910799 1.575605 16 1 0 -0.493814 2.791470 0.004419 17 16 0 -1.942976 -0.448131 -0.202999 18 8 0 -1.728978 1.261332 -0.227284 19 8 0 -1.582348 -1.067697 -1.482649 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7750311 0.8457239 0.7118257 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 344.6079976707 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\fht14\Labs\Year3\Transition States\Method3\rotatedA_productopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999638 -0.025456 -0.005406 -0.006900 Ang= -3.09 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) = -0.589194007846E-01 A.U. after 18 cycles NFock= 17 Conv=0.71D-08 -V/T= 0.9983 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 0.003709955 0.003182758 -0.000392982 2 1 0.000696620 0.000376312 -0.000254798 3 6 -0.004116139 0.000349717 0.002990623 4 1 -0.000347218 -0.000506056 0.000349969 5 6 -0.002982617 0.002834054 0.000379978 6 1 -0.000531397 0.000733637 -0.000102785 7 6 0.003103426 -0.001848221 0.005928045 8 1 0.000727224 -0.000513900 -0.000660997 9 6 -0.014827307 0.011304580 -0.000065389 10 6 -0.031659593 -0.001581285 0.008821896 11 6 0.053025466 0.003611954 -0.005499910 12 1 -0.003374803 0.003343309 -0.006909587 13 1 -0.004156563 -0.001905647 -0.007861137 14 6 -0.021169658 -0.034579917 -0.025939803 15 1 0.005506720 0.002092700 -0.001572388 16 1 0.006850929 0.004029545 0.004503399 17 16 -0.031355068 0.009355180 -0.011041129 18 8 0.031202070 -0.006448311 0.022092574 19 8 0.009697954 0.006169593 0.015234418 ------------------------------------------------------------------- Cartesian Forces: Max 0.053025466 RMS 0.013281243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049932930 RMS 0.012040914 Search for a local minimum. Step number 12 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 7 10 9 12 11 DE= 1.23D-03 DEPred=-3.07D-03 R=-4.01D-01 Trust test=-4.01D-01 RLast= 3.43D-01 DXMaxT set to 8.92D-02 ITU= -1 0 -1 0 -1 1 1 1 0 -1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.59355. Iteration 1 RMS(Cart)= 0.03714744 RMS(Int)= 0.00136346 Iteration 2 RMS(Cart)= 0.00119255 RMS(Int)= 0.00015062 Iteration 3 RMS(Cart)= 0.00000372 RMS(Int)= 0.00015061 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05629 -0.00056 0.00115 0.00000 0.00115 2.05744 R2 2.65749 -0.00781 -0.00406 0.00000 -0.00405 2.65344 R3 2.63564 -0.00183 -0.00401 0.00000 -0.00401 2.63163 R4 2.05749 0.00008 0.00067 0.00000 0.00067 2.05816 R5 2.63917 -0.00331 -0.00273 0.00000 -0.00272 2.63645 R6 2.05807 -0.00026 -0.00048 0.00000 -0.00048 2.05759 R7 2.65697 -0.00604 -0.00409 0.00000 -0.00409 2.65289 R8 2.05743 -0.00009 0.00059 0.00000 0.00059 2.05802 R9 2.64060 -0.00044 -0.00434 0.00000 -0.00435 2.63625 R10 2.67415 -0.00834 -0.02624 0.00000 -0.02625 2.64790 R11 2.89340 -0.01353 -0.00460 0.00000 -0.00460 2.88880 R12 2.93275 -0.04993 -0.00742 0.00000 -0.00742 2.92533 R13 2.09287 -0.00544 -0.00480 0.00000 -0.00480 2.08807 R14 2.10543 -0.00677 -0.00287 0.00000 -0.00287 2.10256 R15 2.07842 0.01243 0.00754 0.00000 0.00723 2.08565 R16 2.07473 0.00131 -0.00712 0.00000 -0.00712 2.06762 R17 2.86234 -0.00973 0.01946 0.00000 0.01924 2.88158 R18 3.92512 -0.01726 -0.05493 0.00000 -0.05459 3.87052 R19 3.25595 -0.01023 -0.03354 0.00000 -0.03354 3.22241 R20 2.77180 -0.01435 0.00650 0.00000 0.00650 2.77829 A1 2.10175 -0.00122 0.00396 0.00000 0.00396 2.10571 A2 2.10257 0.00002 -0.00649 0.00000 -0.00649 2.09608 A3 2.07867 0.00118 0.00252 0.00000 0.00252 2.08119 A4 2.09307 0.00033 0.00497 0.00000 0.00497 2.09804 A5 2.09947 -0.00212 -0.00201 0.00000 -0.00200 2.09747 A6 2.09045 0.00178 -0.00298 0.00000 -0.00298 2.08747 A7 2.08737 0.00125 -0.00167 0.00000 -0.00167 2.08570 A8 2.10222 -0.00070 -0.00472 0.00000 -0.00472 2.09750 A9 2.09340 -0.00054 0.00640 0.00000 0.00640 2.09981 A10 2.10109 -0.00351 0.00372 0.00000 0.00372 2.10481 A11 2.08976 0.00478 0.00072 0.00000 0.00071 2.09047 A12 2.09223 -0.00129 -0.00443 0.00000 -0.00443 2.08780 A13 2.08285 -0.00690 0.00503 0.00000 0.00502 2.08788 A14 2.12083 -0.01743 0.00266 0.00000 0.00268 2.12351 A15 2.07135 0.02471 -0.00897 0.00000 -0.00895 2.06240 A16 2.11165 0.00373 -0.00144 0.00000 -0.00143 2.11022 A17 2.13185 -0.00505 0.00262 0.00000 0.00265 2.13450 A18 2.02586 0.00099 -0.00356 0.00000 -0.00353 2.02233 A19 1.94665 0.00487 0.00036 0.00000 0.00041 1.94706 A20 1.91185 0.00823 0.00723 0.00000 0.00729 1.91915 A21 1.81119 0.00155 0.03214 0.00000 0.03226 1.84345 A22 2.00923 -0.00839 0.01491 0.00000 0.01554 2.02477 A23 2.01104 -0.02323 0.02614 0.00000 0.02642 2.03746 A24 1.87720 0.04309 -0.02175 0.00000 -0.02167 1.85554 A25 2.00564 0.00987 0.00156 0.00000 0.00229 2.00793 A26 1.69771 -0.00129 0.00922 0.00000 0.00912 1.70684 A27 1.95655 -0.00188 0.03165 0.00000 0.03165 1.98819 A28 2.05515 0.03649 0.03892 0.00000 0.03887 2.09403 A29 1.92401 0.01169 -0.00079 0.00000 -0.00084 1.92316 D1 -0.02849 -0.00057 0.00120 0.00000 0.00120 -0.02729 D2 3.09169 -0.00114 0.00070 0.00000 0.00071 3.09240 D3 3.13409 0.00052 0.00192 0.00000 0.00192 3.13601 D4 -0.02892 -0.00006 0.00142 0.00000 0.00143 -0.02749 D5 -3.11622 -0.00003 -0.00026 0.00000 -0.00027 -3.11648 D6 -0.15953 -0.00206 -0.01543 0.00000 -0.01542 -0.17495 D7 0.00438 -0.00113 -0.00085 0.00000 -0.00085 0.00353 D8 2.96107 -0.00316 -0.01602 0.00000 -0.01601 2.94505 D9 -3.11450 0.00009 -0.00106 0.00000 -0.00107 -3.11557 D10 0.00627 0.00100 -0.00048 0.00000 -0.00048 0.00578 D11 0.00571 -0.00050 -0.00145 0.00000 -0.00146 0.00425 D12 3.12648 0.00041 -0.00088 0.00000 -0.00087 3.12561 D13 -3.11588 -0.00185 -0.00131 0.00000 -0.00132 -3.11720 D14 0.04139 -0.00067 -0.00126 0.00000 -0.00127 0.04012 D15 0.00482 -0.00091 -0.00083 0.00000 -0.00083 0.00398 D16 -3.12110 0.00027 -0.00077 0.00000 -0.00078 -3.12188 D17 -0.06517 -0.00027 0.00148 0.00000 0.00149 -0.06368 D18 -3.06809 -0.00553 0.01250 0.00000 0.01247 -3.05562 D19 3.09202 0.00093 0.00146 0.00000 0.00147 3.09349 D20 0.08909 -0.00434 0.01248 0.00000 0.01246 0.10155 D21 0.04280 0.00114 -0.00059 0.00000 -0.00060 0.04220 D22 -2.92461 0.00369 0.01300 0.00000 0.01301 -2.91160 D23 3.04966 0.00297 -0.01030 0.00000 -0.01032 3.03934 D24 0.08226 0.00552 0.00328 0.00000 0.00329 0.08555 D25 -2.27226 0.01645 -0.07599 0.00000 -0.07595 -2.34821 D26 0.12448 -0.00546 -0.01768 0.00000 -0.01789 0.10659 D27 1.99556 0.00737 -0.00765 0.00000 -0.00751 1.98804 D28 1.00711 0.01363 -0.06624 0.00000 -0.06618 0.94093 D29 -2.87933 -0.00828 -0.00793 0.00000 -0.00812 -2.88745 D30 -1.00825 0.00455 0.00210 0.00000 0.00226 -1.00600 D31 0.20315 -0.00446 0.02171 0.00000 0.02176 0.22492 D32 2.19822 0.00507 0.06601 0.00000 0.06596 2.26418 D33 -3.11482 -0.00608 0.00744 0.00000 0.00749 -3.10734 D34 -1.11975 0.00344 0.05174 0.00000 0.05169 -1.06807 D35 0.68673 0.03884 0.03788 0.00000 0.03770 0.72443 D36 2.77073 0.02677 0.06317 0.00000 0.06343 2.83417 D37 -1.86589 0.02058 0.05945 0.00000 0.05991 -1.80598 D38 -2.44060 0.01169 0.04693 0.00000 0.04648 -2.39412 Item Value Threshold Converged? Maximum Force 0.049933 0.000450 NO RMS Force 0.012041 0.000300 NO Maximum Displacement 0.139963 0.001800 NO RMS Displacement 0.037156 0.001200 NO Predicted change in Energy=-1.088291D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.462451 -1.405515 0.573700 2 1 0 1.259631 -2.402135 0.962278 3 6 0 2.625992 -1.150184 -0.169660 4 1 0 3.350873 -1.944366 -0.342964 5 6 0 2.847540 0.115685 -0.712742 6 1 0 3.741595 0.294874 -1.307810 7 6 0 1.911722 1.142895 -0.513071 8 1 0 2.066676 2.127106 -0.952798 9 6 0 0.781921 0.908019 0.270849 10 6 0 0.552406 -0.373576 0.788754 11 6 0 -0.860446 -0.624361 1.369547 12 1 0 -0.952323 -1.642670 1.788527 13 1 0 -1.049856 0.067711 2.219897 14 6 0 -0.318959 1.957129 0.426776 15 1 0 -0.685903 2.124648 1.454102 16 1 0 -0.229743 2.859127 -0.186064 17 16 0 -1.955936 -0.268073 -0.020872 18 8 0 -1.561531 1.376438 -0.239578 19 8 0 -1.637044 -1.116504 -1.178449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088752 0.000000 3 C 1.404139 2.171545 0.000000 4 H 2.167203 2.507289 1.089133 0.000000 5 C 2.426407 3.415635 1.395150 2.152647 0.000000 6 H 3.409677 4.311299 2.151313 2.469370 1.088830 7 C 2.806655 3.894755 2.426175 3.410465 1.403846 8 H 3.895471 4.983258 3.415666 4.312534 2.170989 9 C 2.430490 3.415172 2.798365 3.887464 2.421162 10 C 1.392598 2.155302 2.412765 3.402878 2.785948 11 C 2.576708 2.796618 3.847193 4.733953 4.316567 12 H 2.713519 2.480366 4.108696 4.811629 4.877204 13 H 3.345452 3.607696 4.550287 5.475685 4.877742 14 C 3.808200 4.667107 4.322484 5.411269 3.836162 15 H 4.225231 4.951641 4.932522 6.006819 4.606122 16 H 4.650585 5.587290 4.922405 5.993244 4.156145 17 S 3.651391 3.982546 4.668439 5.574578 4.868196 18 O 4.188693 4.866315 4.891223 5.930442 4.610129 19 O 3.572173 3.824432 4.380898 5.124715 4.674041 6 7 8 9 10 6 H 0.000000 7 C 2.167760 0.000000 8 H 2.507681 1.089055 0.000000 9 C 3.409954 1.395044 2.152691 0.000000 10 C 3.874704 2.417059 3.402856 1.401210 0.000000 11 C 5.402963 3.788451 4.640248 2.500539 1.548019 12 H 5.947626 4.610801 5.553416 3.437581 2.207795 13 H 5.954354 4.170861 4.901008 2.803625 2.193205 14 C 4.718049 2.553866 2.761045 1.528687 2.514457 15 H 5.529825 3.403125 3.656482 2.243831 2.866569 16 H 4.858522 2.763740 2.529283 2.244784 3.465891 17 S 5.868132 4.146308 4.773550 2.994019 2.637879 18 O 5.516706 3.491823 3.773072 2.443710 2.930657 19 O 5.562237 4.259267 4.928435 3.471390 3.035708 11 12 13 14 15 11 C 0.000000 12 H 1.104961 0.000000 13 H 1.112625 1.766634 0.000000 14 C 2.801092 3.900522 2.705438 0.000000 15 H 2.755842 3.791504 2.224836 1.103679 0.000000 16 H 3.866834 4.968633 3.775347 1.094136 1.854100 17 S 1.805631 2.484085 2.440241 2.798501 3.084419 18 O 2.661579 3.687731 2.832596 1.524866 2.048193 19 O 2.708799 3.090087 3.646356 3.709625 4.282529 16 17 18 19 16 H 0.000000 17 S 3.575809 0.000000 18 O 1.993713 1.705229 0.000000 19 O 4.332547 1.470209 2.664947 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 1.480257 -1.374340 0.497168 2 1 0 1.330001 -2.411016 0.793994 3 6 0 2.660905 -0.979712 -0.152405 4 1 0 3.450386 -1.705407 -0.342923 5 6 0 2.818548 0.338620 -0.580885 6 1 0 3.728299 0.626898 -1.105097 7 6 0 1.800506 1.279374 -0.358725 8 1 0 1.906803 2.304622 -0.710308 9 6 0 0.649739 0.904074 0.334842 10 6 0 0.486692 -0.428377 0.736562 11 6 0 -0.933661 -0.822264 1.209654 12 1 0 -0.973514 -1.875385 1.541747 13 1 0 -1.219484 -0.216854 2.098316 14 6 0 -0.531884 1.858864 0.505207 15 1 0 -0.965770 1.916039 1.518411 16 1 0 -0.475557 2.812049 -0.029020 17 16 0 -1.974574 -0.429204 -0.212425 18 8 0 -1.690272 1.250871 -0.278181 19 8 0 -1.531552 -1.156011 -1.411173 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7923050 0.8518718 0.7125786 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 345.4744062858 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\rotatedA_productopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 -0.009939 -0.001987 -0.002776 Ang= -1.20 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999865 0.015519 0.003428 0.004132 Ang= 1.88 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) = -0.612093852026E-01 A.U. after 14 cycles NFock= 13 Conv=0.52D-08 -V/T= 0.9982 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 0.005280627 -0.001861238 0.000622247 2 1 0.001116820 0.000076710 -0.000609931 3 6 -0.003342050 -0.002221858 0.003658715 4 1 -0.000676039 -0.000748467 0.000592950 5 6 -0.001932171 0.004637321 -0.000602429 6 1 -0.000585980 0.001156016 -0.000278543 7 6 0.006250668 0.001092368 0.003257844 8 1 0.001066061 -0.000624681 -0.000933919 9 6 -0.015690798 0.023352248 -0.001614847 10 6 -0.036340230 -0.008874067 0.011190070 11 6 0.045377455 0.002410260 0.000053603 12 1 -0.002232930 0.002444343 -0.004456461 13 1 -0.001670611 -0.003524005 -0.004038537 14 6 -0.026297563 -0.039206268 -0.023890473 15 1 0.009501346 0.003741797 -0.001174189 16 1 0.006937919 0.003384667 0.003406295 17 16 -0.016110846 0.004999988 -0.014189259 18 8 0.025988968 0.001390895 0.016734929 19 8 0.003359353 0.008373972 0.012271935 ------------------------------------------------------------------- Cartesian Forces: Max 0.045377455 RMS 0.012733750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041235203 RMS 0.009851145 Search for a local minimum. Step number 13 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 7 10 9 12 11 13 ITU= 0 -1 0 -1 0 -1 1 1 1 0 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00560 0.00721 0.00847 0.01082 0.01501 Eigenvalues --- 0.01648 0.02022 0.02263 0.02286 0.02775 Eigenvalues --- 0.02985 0.03081 0.03345 0.03976 0.05362 Eigenvalues --- 0.06599 0.07734 0.08052 0.08312 0.10094 Eigenvalues --- 0.10311 0.10887 0.10937 0.11144 0.11367 Eigenvalues --- 0.12434 0.14787 0.15140 0.15559 0.16558 Eigenvalues --- 0.22123 0.23839 0.26247 0.26515 0.26628 Eigenvalues --- 0.27267 0.27528 0.27789 0.28034 0.39158 Eigenvalues --- 0.39730 0.40943 0.43351 0.50138 0.56420 Eigenvalues --- 0.64126 0.68852 0.71919 0.73343 2.67816 Eigenvalues --- 40.48730 RFO step: Lambda=-1.44677402D-03 EMin= 5.60283091D-03 Quartic linear search produced a step of 0.00048. Iteration 1 RMS(Cart)= 0.02932772 RMS(Int)= 0.00058039 Iteration 2 RMS(Cart)= 0.00075970 RMS(Int)= 0.00007282 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00007282 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05744 -0.00050 0.00000 -0.00095 -0.00095 2.05649 R2 2.65344 -0.00584 0.00000 0.00441 0.00439 2.65783 R3 2.63163 0.00355 0.00000 -0.00187 -0.00185 2.62978 R4 2.05816 0.00000 0.00000 -0.00049 -0.00049 2.05768 R5 2.63645 0.00115 0.00000 0.00045 0.00041 2.63686 R6 2.05759 -0.00014 0.00000 0.00007 0.00007 2.05766 R7 2.65289 -0.00492 0.00000 0.00387 0.00385 2.65673 R8 2.05802 -0.00004 0.00000 -0.00035 -0.00035 2.05767 R9 2.63625 0.00384 0.00000 0.00155 0.00158 2.63783 R10 2.64790 0.01146 0.00001 0.00438 0.00443 2.65234 R11 2.88880 -0.01501 0.00000 0.00265 0.00266 2.89145 R12 2.92533 -0.04124 0.00000 0.00977 0.00978 2.93511 R13 2.08807 -0.00376 0.00000 0.00573 0.00573 2.09380 R14 2.10256 -0.00499 0.00000 0.00272 0.00272 2.10528 R15 2.08565 0.00492 0.00000 -0.00456 -0.00453 2.08112 R16 2.06762 0.00145 0.00000 0.00328 0.00328 2.07090 R17 2.88158 -0.01627 -0.00001 -0.02200 -0.02200 2.85958 R18 3.87052 -0.00956 0.00002 -0.00360 -0.00360 3.86692 R19 3.22241 -0.01019 0.00001 0.03475 0.03476 3.25717 R20 2.77829 -0.01377 0.00000 -0.00356 -0.00357 2.77472 A1 2.10571 -0.00222 0.00000 -0.00264 -0.00267 2.10305 A2 2.09608 0.00015 0.00000 0.00742 0.00740 2.10348 A3 2.08119 0.00208 0.00000 -0.00482 -0.00478 2.07641 A4 2.09804 -0.00135 0.00000 -0.00356 -0.00355 2.09449 A5 2.09747 0.00029 0.00000 0.00032 0.00031 2.09778 A6 2.08747 0.00107 0.00000 0.00327 0.00328 2.09075 A7 2.08570 0.00087 0.00000 0.00211 0.00212 2.08782 A8 2.09750 0.00097 0.00000 0.00233 0.00231 2.09981 A9 2.09981 -0.00183 0.00000 -0.00447 -0.00446 2.09535 A10 2.10481 -0.00356 0.00000 -0.00360 -0.00362 2.10119 A11 2.09047 0.00401 0.00000 -0.00073 -0.00068 2.08979 A12 2.08780 -0.00045 0.00000 0.00433 0.00431 2.09211 A13 2.08788 -0.00620 0.00000 -0.00450 -0.00454 2.08334 A14 2.12351 -0.01845 0.00000 -0.00530 -0.00550 2.11800 A15 2.06240 0.02517 0.00000 0.01368 0.01352 2.07591 A16 2.11022 -0.00103 0.00000 0.00753 0.00748 2.11770 A17 2.13450 -0.00917 0.00000 0.00067 0.00046 2.13496 A18 2.02233 0.01054 0.00000 -0.00259 -0.00282 2.01951 A19 1.94706 0.00293 0.00000 0.01684 0.01684 1.96391 A20 1.91915 0.00501 0.00000 0.01034 0.01034 1.92949 A21 1.84345 -0.00020 -0.00001 -0.03175 -0.03175 1.81169 A22 2.02477 -0.01032 0.00000 0.00595 0.00595 2.03072 A23 2.03746 -0.01585 -0.00001 -0.01527 -0.01536 2.02210 A24 1.85554 0.03799 0.00001 -0.02304 -0.02316 1.83238 A25 2.00793 0.00660 0.00000 0.01423 0.01424 2.02218 A26 1.70684 -0.00946 0.00000 0.00510 0.00483 1.71167 A27 1.98819 -0.00516 -0.00001 -0.03756 -0.03757 1.95063 A28 2.09403 0.02630 -0.00001 0.02845 0.02841 2.12243 A29 1.92316 0.01320 0.00000 0.01437 0.01442 1.93758 D1 -0.02729 0.00057 0.00000 -0.00495 -0.00492 -0.03221 D2 3.09240 0.00126 0.00000 -0.00289 -0.00286 3.08954 D3 3.13601 0.00022 0.00000 -0.00278 -0.00278 3.13323 D4 -0.02749 0.00091 0.00000 -0.00072 -0.00072 -0.02821 D5 -3.11648 -0.00074 0.00000 0.00904 0.00902 -3.10746 D6 -0.17495 0.00250 0.00001 0.04320 0.04329 -0.13167 D7 0.00353 -0.00042 0.00000 0.00675 0.00676 0.01028 D8 2.94505 0.00282 0.00001 0.04092 0.04102 2.98607 D9 -3.11557 -0.00067 0.00000 -0.00249 -0.00247 -3.11804 D10 0.00578 0.00009 0.00000 -0.00404 -0.00404 0.00174 D11 0.00425 -0.00001 0.00000 -0.00053 -0.00051 0.00375 D12 3.12561 0.00075 0.00000 -0.00208 -0.00208 3.12353 D13 -3.11720 -0.00117 0.00000 0.00339 0.00343 -3.11377 D14 0.04012 -0.00145 0.00000 0.00293 0.00295 0.04308 D15 0.00398 -0.00037 0.00000 0.00190 0.00193 0.00592 D16 -3.12188 -0.00065 0.00000 0.00145 0.00146 -3.12042 D17 -0.06368 0.00221 0.00000 0.00326 0.00320 -0.06048 D18 -3.05562 -0.00403 0.00000 -0.02857 -0.02841 -3.08403 D19 3.09349 0.00196 0.00000 0.00288 0.00280 3.09629 D20 0.10155 -0.00428 0.00000 -0.02895 -0.02881 0.07274 D21 0.04220 -0.00130 0.00000 -0.00802 -0.00800 0.03419 D22 -2.91160 -0.00227 0.00000 -0.04036 -0.04038 -2.95198 D23 3.03934 0.00110 0.00000 0.02114 0.02126 3.06060 D24 0.08555 0.00013 0.00000 -0.01120 -0.01112 0.07443 D25 -2.34821 0.01553 0.00003 0.04628 0.04635 -2.30186 D26 0.10659 -0.00902 0.00001 0.05873 0.05866 0.16526 D27 1.98804 -0.00427 0.00000 0.04341 0.04357 2.03161 D28 0.94093 0.01191 0.00002 0.01637 0.01636 0.95729 D29 -2.88745 -0.01264 0.00000 0.02883 0.02867 -2.85878 D30 -1.00600 -0.00789 0.00000 0.01350 0.01357 -0.99242 D31 0.22492 -0.00478 -0.00001 -0.06220 -0.06216 0.16276 D32 2.26418 -0.00010 -0.00002 -0.08471 -0.08469 2.17949 D33 -3.10734 -0.00280 0.00000 -0.02856 -0.02860 -3.13594 D34 -1.06807 0.00188 -0.00002 -0.05107 -0.05114 -1.11920 D35 0.72443 0.01985 -0.00001 0.02402 0.02402 0.74845 D36 2.83417 0.01121 -0.00002 0.00176 0.00174 2.83591 D37 -1.80598 0.01022 -0.00002 -0.01826 -0.01835 -1.82433 D38 -2.39412 0.00565 -0.00002 -0.01689 -0.01684 -2.41096 Item Value Threshold Converged? Maximum Force 0.041235 0.000450 NO RMS Force 0.009851 0.000300 NO Maximum Displacement 0.088411 0.001800 NO RMS Displacement 0.029165 0.001200 NO Predicted change in Energy=-7.513739D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.459165 -1.410164 0.560987 2 1 0 1.256615 -2.410566 0.938413 3 6 0 2.634838 -1.145357 -0.164136 4 1 0 3.364813 -1.936958 -0.325861 5 6 0 2.858910 0.124043 -0.698422 6 1 0 3.761852 0.312786 -1.276961 7 6 0 1.913433 1.148173 -0.514761 8 1 0 2.074728 2.131828 -0.952995 9 6 0 0.770526 0.906460 0.249318 10 6 0 0.545682 -0.380038 0.763456 11 6 0 -0.862222 -0.626084 1.371468 12 1 0 -0.980317 -1.654702 1.765988 13 1 0 -1.021144 0.020926 2.264366 14 6 0 -0.318015 1.969416 0.411745 15 1 0 -0.668953 2.156773 1.438665 16 1 0 -0.222781 2.852936 -0.229547 17 16 0 -1.988692 -0.277219 0.016749 18 8 0 -1.549065 1.370569 -0.233035 19 8 0 -1.680306 -1.106574 -1.155017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088247 0.000000 3 C 1.406461 2.171604 0.000000 4 H 2.166911 2.503436 1.088876 0.000000 5 C 2.428824 3.416258 1.395366 2.154637 0.000000 6 H 3.413059 4.312857 2.152840 2.474586 1.088868 7 C 2.812237 3.899711 2.429741 3.414706 1.405881 8 H 3.900867 4.987993 3.417011 4.314236 2.170472 9 C 2.436823 3.422542 2.802954 3.891809 2.423167 10 C 1.391619 2.158490 2.410542 3.399722 2.782483 11 C 2.580794 2.803815 3.854497 4.739951 4.323651 12 H 2.731830 2.502014 4.129667 4.830698 4.896623 13 H 3.331884 3.585873 4.541370 5.457032 4.882988 14 C 3.821283 4.684131 4.330449 5.419137 3.838063 15 H 4.245261 4.981832 4.938427 6.011942 4.598364 16 H 4.650581 5.590813 4.914937 5.985247 4.142888 17 S 3.669806 3.991573 4.707803 5.615348 4.916476 18 O 4.172816 4.851918 4.882588 5.924064 4.604417 19 O 3.590699 3.835147 4.427620 5.179794 4.725186 6 7 8 9 10 6 H 0.000000 7 C 2.166904 0.000000 8 H 2.502050 1.088872 0.000000 9 C 3.410279 1.395879 2.155928 0.000000 10 C 3.871312 2.416611 3.404946 1.403556 0.000000 11 C 5.410887 3.796064 4.651330 2.504750 1.553193 12 H 5.968141 4.629439 5.573506 3.453301 2.226771 13 H 5.958459 4.195947 4.938800 2.838075 2.206456 14 C 4.716086 2.551904 2.759368 1.530092 2.527768 15 H 5.514249 3.391440 3.639841 2.247205 2.892517 16 H 4.840117 2.747903 2.514343 2.237128 3.468243 17 S 5.923728 4.188177 4.822374 3.011390 2.644087 18 O 5.514936 3.481051 3.772231 2.414242 2.906128 19 O 5.625525 4.290544 4.962695 3.468579 3.027113 11 12 13 14 15 11 C 0.000000 12 H 1.107993 0.000000 13 H 1.114067 1.748650 0.000000 14 C 2.820257 3.925156 2.779067 0.000000 15 H 2.790369 3.838154 2.316822 1.101283 0.000000 16 H 3.882745 4.987466 3.857106 1.095870 1.861893 17 S 1.796080 2.444200 2.465121 2.827465 3.112535 18 O 2.651943 3.670399 2.887430 1.513223 2.046288 19 O 2.698751 3.053309 3.660318 3.711104 4.289458 16 17 18 19 16 H 0.000000 17 S 3.602357 0.000000 18 O 1.989083 1.723621 0.000000 19 O 4.319559 1.468321 2.646414 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 1.470662 -1.396801 0.469201 2 1 0 1.310039 -2.437540 0.743685 3 6 0 2.667682 -0.999360 -0.153147 4 1 0 3.454485 -1.729381 -0.336615 5 6 0 2.841920 0.324385 -0.558593 6 1 0 3.763449 0.617057 -1.059354 7 6 0 1.824423 1.271122 -0.346719 8 1 0 1.948566 2.298390 -0.685761 9 6 0 0.656305 0.894969 0.318478 10 6 0 0.483559 -0.443976 0.702346 11 6 0 -0.939154 -0.825467 1.195053 12 1 0 -1.014853 -1.890944 1.489462 13 1 0 -1.190714 -0.273068 2.129247 14 6 0 -0.504936 1.873985 0.503491 15 1 0 -0.926572 1.946086 1.518305 16 1 0 -0.428379 2.816457 -0.050421 17 16 0 -2.004144 -0.419832 -0.193168 18 8 0 -1.655753 1.266517 -0.268808 19 8 0 -1.575808 -1.119379 -1.411006 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8015681 0.8454434 0.7046790 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 345.1801812462 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\fht14\Labs\Year3\Transition States\Method3\rotatedA_productopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.003819 -0.001148 0.005226 Ang= -0.75 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) = -0.616838961804E-01 A.U. after 17 cycles NFock= 16 Conv=0.33D-08 -V/T= 0.9982 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 0.005872106 -0.000176086 -0.001104882 2 1 0.000856135 0.000361569 -0.000192334 3 6 -0.004266789 -0.001412620 0.003594270 4 1 -0.000505302 -0.000505669 0.000442305 5 6 -0.002989409 0.004178413 -0.000554293 6 1 -0.000526931 0.000866000 -0.000133013 7 6 0.005657234 -0.000966952 0.003636354 8 1 0.000840753 -0.000608446 -0.000647050 9 6 -0.009995682 0.022166889 0.000774704 10 6 -0.038901757 -0.006950764 0.014575037 11 6 0.044422441 -0.002687884 0.000933298 12 1 0.001228680 0.002372140 -0.003875830 13 1 -0.001397627 -0.001528834 -0.007361878 14 6 -0.024716500 -0.044899387 -0.024238775 15 1 0.009536956 0.003911481 -0.000744403 16 1 0.006033835 0.003634534 0.004203138 17 16 -0.009744692 0.015265204 -0.014267547 18 8 0.016241429 0.000862607 0.014004242 19 8 0.002355120 0.006117804 0.010956657 ------------------------------------------------------------------- Cartesian Forces: Max 0.044899387 RMS 0.012647464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050906042 RMS 0.011196688 Search for a local minimum. Step number 14 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 7 10 9 12 11 13 14 DE= -4.75D-04 DEPred=-7.51D-04 R= 6.32D-01 TightC=F SS= 1.41D+00 RLast= 1.99D-01 DXNew= 1.5000D-01 5.9559D-01 Trust test= 6.32D-01 RLast= 1.99D-01 DXMaxT set to 1.50D-01 ITU= 1 0 -1 0 -1 0 -1 1 1 1 0 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00555 0.00724 0.00848 0.01083 0.01410 Eigenvalues --- 0.01506 0.01988 0.02224 0.02284 0.02772 Eigenvalues --- 0.02975 0.03072 0.03496 0.04140 0.05728 Eigenvalues --- 0.06661 0.07842 0.08374 0.08596 0.10207 Eigenvalues --- 0.10419 0.10916 0.10937 0.11146 0.11517 Eigenvalues --- 0.14672 0.14786 0.15328 0.15916 0.16821 Eigenvalues --- 0.23610 0.25485 0.26252 0.26555 0.27006 Eigenvalues --- 0.27371 0.27692 0.28023 0.28433 0.38472 Eigenvalues --- 0.39752 0.42162 0.43111 0.50384 0.55103 Eigenvalues --- 0.64134 0.69761 0.71721 0.73398 2.58736 Eigenvalues --- 35.76572 RFO step: Lambda=-6.96884465D-04 EMin= 5.55320840D-03 Quartic linear search produced a step of -0.25610. Iteration 1 RMS(Cart)= 0.02920311 RMS(Int)= 0.00037760 Iteration 2 RMS(Cart)= 0.00044322 RMS(Int)= 0.00004527 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00004527 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05649 -0.00056 0.00024 -0.00051 -0.00026 2.05623 R2 2.65783 -0.00748 -0.00112 0.00115 0.00002 2.65785 R3 2.62978 0.00278 0.00047 0.00050 0.00097 2.63075 R4 2.05768 -0.00004 0.00012 -0.00051 -0.00039 2.05729 R5 2.63686 -0.00164 -0.00010 -0.00003 -0.00013 2.63673 R6 2.05766 -0.00022 -0.00002 -0.00025 -0.00027 2.05739 R7 2.65673 -0.00655 -0.00098 0.00098 0.00000 2.65673 R8 2.05767 -0.00016 0.00009 -0.00002 0.00007 2.05774 R9 2.63783 0.00282 -0.00040 0.00019 -0.00022 2.63761 R10 2.65234 0.01268 -0.00114 -0.00389 -0.00503 2.64730 R11 2.89145 -0.01136 -0.00068 -0.00307 -0.00375 2.88770 R12 2.93511 -0.04386 -0.00250 0.00173 -0.00077 2.93434 R13 2.09380 -0.00371 -0.00147 0.00547 0.00400 2.09780 R14 2.10528 -0.00659 -0.00070 -0.00284 -0.00353 2.10175 R15 2.08112 0.00588 0.00116 0.00035 0.00150 2.08262 R16 2.07090 0.00099 -0.00084 -0.00104 -0.00188 2.06901 R17 2.85958 -0.01267 0.00563 0.00524 0.01090 2.87048 R18 3.86692 -0.01065 0.00092 -0.00885 -0.00794 3.85899 R19 3.25717 -0.01904 -0.00890 0.01611 0.00721 3.26438 R20 2.77472 -0.01170 0.00091 -0.00792 -0.00700 2.76772 A1 2.10305 -0.00267 0.00068 -0.00151 -0.00082 2.10222 A2 2.10348 -0.00129 -0.00189 0.00222 0.00033 2.10381 A3 2.07641 0.00396 0.00122 -0.00076 0.00045 2.07687 A4 2.09449 -0.00086 0.00091 -0.00016 0.00075 2.09524 A5 2.09778 -0.00002 -0.00008 -0.00108 -0.00117 2.09661 A6 2.09075 0.00090 -0.00084 0.00134 0.00050 2.09124 A7 2.08782 0.00077 -0.00054 0.00093 0.00039 2.08821 A8 2.09981 0.00054 -0.00059 -0.00025 -0.00085 2.09896 A9 2.09535 -0.00130 0.00114 -0.00061 0.00053 2.09588 A10 2.10119 -0.00409 0.00093 -0.00181 -0.00087 2.10032 A11 2.08979 0.00574 0.00017 0.00169 0.00185 2.09164 A12 2.09211 -0.00164 -0.00110 0.00013 -0.00096 2.09115 A13 2.08334 -0.00729 0.00116 -0.00250 -0.00132 2.08202 A14 2.11800 -0.02347 0.00141 -0.00423 -0.00277 2.11523 A15 2.07591 0.03125 -0.00346 0.00785 0.00442 2.08033 A16 2.11770 -0.00280 -0.00192 0.00306 0.00108 2.11878 A17 2.13496 -0.01492 -0.00012 -0.00494 -0.00512 2.12983 A18 2.01951 0.01808 0.00072 0.00660 0.00729 2.02680 A19 1.96391 -0.00234 -0.00431 0.00252 -0.00181 1.96210 A20 1.92949 0.00342 -0.00265 0.01475 0.01209 1.94158 A21 1.81169 0.00254 0.00813 -0.00511 0.00299 1.81469 A22 2.03072 -0.01144 -0.00152 -0.00158 -0.00318 2.02753 A23 2.02210 -0.01562 0.00393 0.00359 0.00762 2.02972 A24 1.83238 0.05091 0.00593 0.01833 0.02428 1.85666 A25 2.02218 0.00527 -0.00365 0.00980 0.00603 2.02821 A26 1.71167 -0.01569 -0.00124 -0.02742 -0.02862 1.68305 A27 1.95063 -0.00156 0.00962 -0.00244 0.00718 1.95781 A28 2.12243 0.02119 -0.00727 -0.01373 -0.02091 2.10152 A29 1.93758 0.01097 -0.00369 -0.01746 -0.02126 1.91632 D1 -0.03221 0.00072 0.00126 0.00036 0.00159 -0.03062 D2 3.08954 0.00168 0.00073 0.00616 0.00685 3.09639 D3 3.13323 0.00036 0.00071 0.00258 0.00329 3.13652 D4 -0.02821 0.00131 0.00018 0.00839 0.00855 -0.01966 D5 -3.10746 -0.00128 -0.00231 -0.01159 -0.01389 -3.12135 D6 -0.13167 0.00308 -0.01109 0.02428 0.01311 -0.11856 D7 0.01028 -0.00093 -0.00173 -0.01387 -0.01561 -0.00533 D8 2.98607 0.00343 -0.01050 0.02200 0.01140 2.99747 D9 -3.11804 -0.00094 0.00063 -0.00253 -0.00189 -3.11993 D10 0.00174 0.00017 0.00104 0.00089 0.00193 0.00367 D11 0.00375 -0.00001 0.00013 0.00325 0.00336 0.00711 D12 3.12353 0.00110 0.00053 0.00667 0.00718 3.13071 D13 -3.11377 -0.00154 -0.00088 -0.00362 -0.00451 -3.11828 D14 0.04308 -0.00191 -0.00076 -0.00485 -0.00560 0.03748 D15 0.00592 -0.00040 -0.00049 -0.00016 -0.00067 0.00524 D16 -3.12042 -0.00077 -0.00037 -0.00139 -0.00176 -3.12218 D17 -0.06048 0.00257 -0.00082 -0.00040 -0.00122 -0.06170 D18 -3.08403 -0.00440 0.00728 -0.01205 -0.00484 -3.08887 D19 3.09629 0.00223 -0.00072 -0.00160 -0.00230 3.09399 D20 0.07274 -0.00475 0.00738 -0.01326 -0.00593 0.06682 D21 0.03419 -0.00121 0.00205 0.00990 0.01195 0.04615 D22 -2.95198 -0.00245 0.01034 -0.02271 -0.01245 -2.96443 D23 3.06060 0.00194 -0.00545 0.02047 0.01502 3.07563 D24 0.07443 0.00070 0.00285 -0.01213 -0.00938 0.06505 D25 -2.30186 0.01694 -0.01187 0.02407 0.01218 -2.28968 D26 0.16526 -0.01147 -0.01502 0.04439 0.02938 0.19463 D27 2.03161 -0.00689 -0.01116 0.02405 0.01288 2.04449 D28 0.95729 0.01252 -0.00419 0.01313 0.00894 0.96623 D29 -2.85878 -0.01589 -0.00734 0.03346 0.02614 -2.83264 D30 -0.99242 -0.01131 -0.00348 0.01312 0.00964 -0.98279 D31 0.16276 -0.00247 0.01592 -0.05368 -0.03779 0.12497 D32 2.17949 0.00144 0.02169 -0.04907 -0.02739 2.15211 D33 -3.13594 0.00001 0.00733 -0.01993 -0.01260 3.13465 D34 -1.11920 0.00391 0.01310 -0.01532 -0.00220 -1.12140 D35 0.74845 0.01764 -0.00615 0.01203 0.00603 0.75448 D36 2.83591 0.01069 -0.00045 0.01103 0.01040 2.84630 D37 -1.82433 0.00928 0.00470 -0.03654 -0.03180 -1.85613 D38 -2.41096 0.00379 0.00431 -0.03362 -0.02935 -2.44031 Item Value Threshold Converged? Maximum Force 0.050906 0.000450 NO RMS Force 0.011197 0.000300 NO Maximum Displacement 0.184849 0.001800 NO RMS Displacement 0.029272 0.001200 NO Predicted change in Energy=-4.190698D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.471096 -1.409061 0.562265 2 1 0 1.272840 -2.407829 0.945848 3 6 0 2.650524 -1.142579 -0.156139 4 1 0 3.386345 -1.930500 -0.307632 5 6 0 2.872878 0.126651 -0.691360 6 1 0 3.779104 0.318686 -1.263375 7 6 0 1.922787 1.147361 -0.512543 8 1 0 2.084877 2.132124 -0.948081 9 6 0 0.773868 0.902511 0.241239 10 6 0 0.547939 -0.383755 0.748168 11 6 0 -0.855197 -0.640170 1.361850 12 1 0 -0.969702 -1.678504 1.737476 13 1 0 -1.022823 -0.008889 2.262053 14 6 0 -0.311129 1.966971 0.398784 15 1 0 -0.659916 2.157050 1.426787 16 1 0 -0.230303 2.842238 -0.253997 17 16 0 -2.019066 -0.247565 0.043240 18 8 0 -1.566933 1.395931 -0.236986 19 8 0 -1.778124 -1.094424 -1.127177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088107 0.000000 3 C 1.406474 2.171001 0.000000 4 H 2.167210 2.503190 1.088670 0.000000 5 C 2.427958 3.415283 1.395295 2.154708 0.000000 6 H 3.412473 4.312297 2.152896 2.475186 1.088726 7 C 2.809721 3.897270 2.429085 3.414267 1.405880 8 H 3.898444 4.985734 3.416257 4.313805 2.169971 9 C 2.435683 3.421081 2.803951 3.892589 2.424365 10 C 1.392132 2.159036 2.411317 3.400542 2.781744 11 C 2.577240 2.797537 3.853152 4.737383 4.324607 12 H 2.722355 2.487485 4.120562 4.818829 4.891140 13 H 3.327069 3.571747 4.541628 5.453130 4.890553 14 C 3.821079 4.684774 4.329969 5.418544 3.835765 15 H 4.243319 4.980459 4.934797 6.007371 4.592353 16 H 4.651299 5.591267 4.918079 5.988493 4.146737 17 S 3.714793 4.039564 4.758768 5.672200 4.960927 18 O 4.211461 4.892034 4.923161 5.967001 4.639984 19 O 3.675682 3.915462 4.534110 5.295510 4.828331 6 7 8 9 10 6 H 0.000000 7 C 2.167109 0.000000 8 H 2.501674 1.088910 0.000000 9 C 3.411181 1.395763 2.155267 0.000000 10 C 3.870420 2.413279 3.401336 1.400893 0.000000 11 C 5.411835 3.798133 4.654614 2.507885 1.552786 12 H 5.961966 4.627591 5.573469 3.455489 2.226733 13 H 5.966108 4.208552 4.954462 2.853495 2.213518 14 C 4.712708 2.548069 2.753573 1.528107 2.527049 15 H 5.506492 3.383907 3.629671 2.243909 2.893981 16 H 4.843810 2.752316 2.519140 2.239678 3.466558 17 S 5.970482 4.218165 4.846440 3.026939 2.665518 18 O 5.549238 3.509396 3.792538 2.439572 2.934364 19 O 5.735696 4.370368 5.036413 3.517524 3.071244 11 12 13 14 15 11 C 0.000000 12 H 1.110110 0.000000 13 H 1.112196 1.750891 0.000000 14 C 2.832082 3.938947 2.807543 0.000000 15 H 2.804781 3.860566 2.349609 1.102077 0.000000 16 H 3.889553 4.994976 3.884266 1.094874 1.865231 17 S 1.802071 2.453403 2.443890 2.819154 3.089283 18 O 2.684875 3.702343 2.918008 1.518991 2.042088 19 O 2.693213 3.033304 3.638097 3.721930 4.283130 16 17 18 19 16 H 0.000000 17 S 3.582584 0.000000 18 O 1.969434 1.727435 0.000000 19 O 4.319201 1.464615 2.653094 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 1.495889 -1.406416 0.441958 2 1 0 1.340671 -2.449803 0.708845 3 6 0 2.693883 -0.998261 -0.171547 4 1 0 3.485586 -1.722172 -0.356920 5 6 0 2.864291 0.331005 -0.559954 6 1 0 3.786698 0.634099 -1.052522 7 6 0 1.842761 1.270812 -0.336931 8 1 0 1.965705 2.303693 -0.659058 9 6 0 0.671836 0.882158 0.315784 10 6 0 0.500514 -0.461244 0.674144 11 6 0 -0.915243 -0.861233 1.170920 12 1 0 -0.984051 -1.938243 1.431034 13 1 0 -1.172196 -0.339081 2.118714 14 6 0 -0.485726 1.859878 0.513835 15 1 0 -0.902194 1.920124 1.532412 16 1 0 -0.424782 2.802287 -0.040151 17 16 0 -2.027052 -0.399396 -0.169994 18 8 0 -1.665589 1.287760 -0.252936 19 8 0 -1.668391 -1.102855 -1.403528 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8151313 0.8302540 0.6916972 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 344.4086555567 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\fht14\Labs\Year3\Transition States\Method3\rotatedA_productopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 -0.006314 -0.004570 0.001867 Ang= -0.92 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) = -0.620723287850E-01 A.U. after 17 cycles NFock= 16 Conv=0.47D-08 -V/T= 0.9982 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 0.006015935 -0.000384758 -0.002095617 2 1 0.000725898 0.000299673 -0.000218310 3 6 -0.004604056 -0.001496862 0.004105859 4 1 -0.000499367 -0.000611882 0.000353960 5 6 -0.003136625 0.004682698 -0.000394301 6 1 -0.000510359 0.000889398 -0.000193774 7 6 0.006379540 -0.000837890 0.002705883 8 1 0.000911052 -0.000511876 -0.000639117 9 6 -0.011742344 0.023016630 -0.001237446 10 6 -0.040004216 -0.009027178 0.017258784 11 6 0.041992565 -0.000348812 -0.001418976 12 1 0.001011262 0.003560855 -0.004739643 13 1 0.000339612 -0.001228628 -0.005836529 14 6 -0.029476502 -0.042738564 -0.024143368 15 1 0.010214196 0.004291061 -0.000856812 16 1 0.008245139 0.005149323 0.004562557 17 16 -0.010581667 0.015081452 -0.011768762 18 8 0.021038542 -0.004758706 0.016920737 19 8 0.003681395 0.004974066 0.007634876 ------------------------------------------------------------------- Cartesian Forces: Max 0.042738564 RMS 0.012906645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044234371 RMS 0.009396781 Search for a local minimum. Step number 15 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 7 10 9 12 11 13 14 15 DE= -3.88D-04 DEPred=-4.19D-04 R= 9.27D-01 TightC=F SS= 1.41D+00 RLast= 1.06D-01 DXNew= 2.5227D-01 3.1687D-01 Trust test= 9.27D-01 RLast= 1.06D-01 DXMaxT set to 2.52D-01 ITU= 1 1 0 -1 0 -1 0 -1 1 1 1 0 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00522 0.00733 0.00860 0.01064 0.01163 Eigenvalues --- 0.01554 0.01960 0.02215 0.02284 0.02788 Eigenvalues --- 0.02963 0.03080 0.03719 0.04615 0.05774 Eigenvalues --- 0.06735 0.08345 0.08570 0.09824 0.10368 Eigenvalues --- 0.10547 0.10938 0.11135 0.11215 0.12138 Eigenvalues --- 0.14695 0.14785 0.15359 0.16026 0.16826 Eigenvalues --- 0.23624 0.25372 0.26252 0.26556 0.26867 Eigenvalues --- 0.27363 0.27739 0.28022 0.28395 0.37467 Eigenvalues --- 0.39788 0.41959 0.43132 0.50494 0.58662 Eigenvalues --- 0.64136 0.69729 0.72083 0.85772 2.62374 Eigenvalues --- 22.69132 RFO step: Lambda=-7.99117938D-04 EMin= 5.21745461D-03 Quartic linear search produced a step of -0.05569. Iteration 1 RMS(Cart)= 0.03424794 RMS(Int)= 0.00053550 Iteration 2 RMS(Cart)= 0.00073755 RMS(Int)= 0.00009481 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00009481 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05623 -0.00048 0.00001 -0.00023 -0.00021 2.05601 R2 2.65785 -0.00695 0.00000 -0.00095 -0.00095 2.65690 R3 2.63075 0.00243 -0.00005 0.00026 0.00024 2.63099 R4 2.05729 0.00006 0.00002 -0.00023 -0.00020 2.05708 R5 2.63673 0.00000 0.00001 -0.00041 -0.00043 2.63629 R6 2.05739 -0.00017 0.00002 -0.00040 -0.00039 2.05701 R7 2.65673 -0.00645 0.00000 -0.00138 -0.00141 2.65532 R8 2.05774 -0.00007 0.00000 0.00021 0.00020 2.05794 R9 2.63761 0.00293 0.00001 0.00101 0.00103 2.63863 R10 2.64730 0.01037 0.00028 -0.01100 -0.01069 2.63662 R11 2.88770 -0.01554 0.00021 -0.01036 -0.01015 2.87755 R12 2.93434 -0.04423 0.00004 -0.00302 -0.00298 2.93136 R13 2.09780 -0.00504 -0.00022 0.00474 0.00452 2.10232 R14 2.10175 -0.00547 0.00020 -0.00352 -0.00333 2.09842 R15 2.08262 0.00384 -0.00008 -0.00149 -0.00156 2.08107 R16 2.06901 0.00200 0.00010 0.00046 0.00056 2.06958 R17 2.87048 -0.01747 -0.00061 -0.00033 -0.00092 2.86955 R18 3.85899 -0.00781 0.00044 -0.02306 -0.02263 3.83635 R19 3.26438 -0.01795 -0.00040 0.01451 0.01411 3.27849 R20 2.76772 -0.00837 0.00039 -0.00581 -0.00542 2.76230 A1 2.10222 -0.00194 0.00005 -0.00146 -0.00145 2.10078 A2 2.10381 -0.00072 -0.00002 0.00062 0.00057 2.10438 A3 2.07687 0.00268 -0.00003 0.00072 0.00074 2.07761 A4 2.09524 -0.00118 -0.00004 0.00090 0.00086 2.09610 A5 2.09661 0.00060 0.00007 -0.00165 -0.00160 2.09501 A6 2.09124 0.00060 -0.00003 0.00083 0.00081 2.09205 A7 2.08821 0.00073 -0.00002 0.00090 0.00090 2.08911 A8 2.09896 0.00067 0.00005 -0.00185 -0.00186 2.09710 A9 2.09588 -0.00139 -0.00003 0.00104 0.00103 2.09691 A10 2.10032 -0.00302 0.00005 -0.00192 -0.00186 2.09845 A11 2.09164 0.00355 -0.00010 0.00318 0.00305 2.09469 A12 2.09115 -0.00053 0.00005 -0.00120 -0.00114 2.09000 A13 2.08202 -0.00482 0.00007 -0.00204 -0.00193 2.08009 A14 2.11523 -0.01615 0.00015 -0.00856 -0.00845 2.10679 A15 2.08033 0.02133 -0.00025 0.01171 0.01142 2.09175 A16 2.11878 -0.00258 -0.00006 0.00248 0.00226 2.12104 A17 2.12983 -0.00908 0.00029 -0.00672 -0.00674 2.12309 A18 2.02680 0.01190 -0.00041 0.00929 0.00860 2.03540 A19 1.96210 -0.00184 0.00010 -0.02564 -0.02576 1.93634 A20 1.94158 0.00053 -0.00067 -0.01605 -0.01695 1.92463 A21 1.81469 0.00289 -0.00017 -0.00009 -0.00072 1.81397 A22 2.02753 -0.01060 0.00018 0.00053 0.00071 2.02824 A23 2.02972 -0.01310 -0.00042 -0.00642 -0.00688 2.02284 A24 1.85666 0.03464 -0.00135 0.00287 0.00151 1.85816 A25 2.02821 0.00460 -0.00034 0.00186 0.00154 2.02974 A26 1.68305 -0.00790 0.00159 0.01805 0.01966 1.70271 A27 1.95781 -0.00388 -0.00040 -0.00806 -0.00846 1.94935 A28 2.10152 0.02140 0.00116 0.00784 0.00900 2.11051 A29 1.91632 0.01154 0.00118 -0.00166 -0.00046 1.91586 D1 -0.03062 0.00071 -0.00009 0.00360 0.00349 -0.02713 D2 3.09639 0.00139 -0.00038 0.01055 0.01012 3.10651 D3 3.13652 0.00013 -0.00018 0.00901 0.00882 -3.13785 D4 -0.01966 0.00081 -0.00048 0.01596 0.01544 -0.00422 D5 -3.12135 -0.00069 0.00077 -0.00610 -0.00530 -3.12665 D6 -0.11856 0.00238 -0.00073 0.03948 0.03865 -0.07991 D7 -0.00533 -0.00013 0.00087 -0.01155 -0.01067 -0.01599 D8 2.99747 0.00294 -0.00063 0.03404 0.03328 3.03075 D9 -3.11993 -0.00065 0.00011 -0.00998 -0.00986 -3.12979 D10 0.00367 0.00000 -0.00011 -0.00458 -0.00468 -0.00101 D11 0.00711 0.00001 -0.00019 -0.00305 -0.00325 0.00386 D12 3.13071 0.00066 -0.00040 0.00236 0.00193 3.13264 D13 -3.11828 -0.00089 0.00025 -0.00715 -0.00689 -3.12517 D14 0.03748 -0.00138 0.00031 -0.01157 -0.01124 0.02624 D15 0.00524 -0.00021 0.00004 -0.00172 -0.00169 0.00355 D16 -3.12218 -0.00070 0.00010 -0.00615 -0.00603 -3.12822 D17 -0.06170 0.00222 0.00007 0.01601 0.01603 -0.04567 D18 -3.08887 -0.00285 0.00027 0.00391 0.00419 -3.08468 D19 3.09399 0.00176 0.00013 0.01161 0.01172 3.10570 D20 0.06682 -0.00332 0.00033 -0.00048 -0.00012 0.06669 D21 0.04615 -0.00155 -0.00067 -0.00453 -0.00516 0.04099 D22 -2.96443 -0.00292 0.00069 -0.04637 -0.04586 -3.01029 D23 3.07563 0.00098 -0.00084 0.00600 0.00527 3.08090 D24 0.06505 -0.00040 0.00052 -0.03585 -0.03543 0.02962 D25 -2.28968 0.01498 -0.00068 0.03161 0.03095 -2.25872 D26 0.19463 -0.01087 -0.00164 0.02651 0.02490 0.21953 D27 2.04449 -0.00550 -0.00072 0.04704 0.04632 2.09081 D28 0.96623 0.01159 -0.00050 0.02041 0.01990 0.98614 D29 -2.83264 -0.01426 -0.00146 0.01531 0.01385 -2.81879 D30 -0.98279 -0.00889 -0.00054 0.03584 0.03527 -0.94752 D31 0.12497 -0.00261 0.00210 -0.03945 -0.03753 0.08744 D32 2.15211 0.00019 0.00153 -0.06630 -0.06458 2.08752 D33 3.13465 -0.00068 0.00070 0.00345 0.00396 3.13861 D34 -1.12140 0.00212 0.00012 -0.02340 -0.02309 -1.14450 D35 0.75448 0.01518 -0.00034 0.00766 0.00727 0.76174 D36 2.84630 0.00813 -0.00058 0.00884 0.00832 2.85462 D37 -1.85613 0.00805 0.00177 -0.04103 -0.03929 -1.89542 D38 -2.44031 0.00464 0.00163 -0.04429 -0.04262 -2.48293 Item Value Threshold Converged? Maximum Force 0.044234 0.000450 NO RMS Force 0.009397 0.000300 NO Maximum Displacement 0.179568 0.001800 NO RMS Displacement 0.034383 0.001200 NO Predicted change in Energy=-4.098668D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.465014 -1.407088 0.550076 2 1 0 1.263796 -2.406931 0.928967 3 6 0 2.652212 -1.139400 -0.153955 4 1 0 3.388778 -1.927207 -0.301592 5 6 0 2.884079 0.134570 -0.673038 6 1 0 3.800070 0.332793 -1.226706 7 6 0 1.932549 1.153105 -0.495337 8 1 0 2.105294 2.143838 -0.913146 9 6 0 0.765860 0.900432 0.229000 10 6 0 0.536105 -0.384385 0.722099 11 6 0 -0.853702 -0.646025 1.359465 12 1 0 -0.935918 -1.696342 1.716866 13 1 0 -0.974348 -0.039530 2.281786 14 6 0 -0.309477 1.969445 0.368942 15 1 0 -0.661377 2.174327 1.392147 16 1 0 -0.211208 2.836364 -0.293023 17 16 0 -2.052671 -0.244008 0.076895 18 8 0 -1.572844 1.391958 -0.244458 19 8 0 -1.873147 -1.099666 -1.094566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087995 0.000000 3 C 1.405971 2.169575 0.000000 4 H 2.167194 2.501991 1.088562 0.000000 5 C 2.426203 3.413351 1.395066 2.154905 0.000000 6 H 3.411250 4.311114 2.153074 2.476409 1.088522 7 C 2.804651 3.892265 2.426939 3.412691 1.405134 8 H 3.893592 4.981065 3.413963 4.312162 2.168252 9 C 2.432397 3.417096 2.804619 3.893169 2.426328 10 C 1.392260 2.159404 2.411520 3.400880 2.780054 11 C 2.571142 2.787457 3.850362 4.732777 4.325668 12 H 2.685059 2.442225 4.084707 4.778124 4.863769 13 H 3.289304 3.527605 4.504939 5.410548 4.862998 14 C 3.818718 4.684174 4.325498 5.413926 3.827700 15 H 4.249372 4.990867 4.934682 6.007919 4.582123 16 H 4.639765 5.582208 4.901552 5.970894 4.126124 17 S 3.735072 4.050089 4.794887 5.708395 5.007716 18 O 4.206487 4.884160 4.926161 5.969741 4.650685 19 O 3.733989 3.955255 4.622250 5.385302 4.932770 6 7 8 9 10 6 H 0.000000 7 C 2.166898 0.000000 8 H 2.500093 1.089017 0.000000 9 C 3.412875 1.396305 2.155143 0.000000 10 C 3.868546 2.407504 3.395334 1.395237 0.000000 11 C 5.413313 3.800046 4.658730 2.508478 1.551211 12 H 5.933935 4.608827 5.559938 3.442822 2.208539 13 H 5.936598 4.193427 4.945592 2.850576 2.198412 14 C 4.702456 2.537728 2.739577 1.522735 2.525914 15 H 5.491278 3.366591 3.601357 2.238912 2.903434 16 H 4.819748 2.733127 2.496062 2.230471 3.458637 17 S 6.023840 4.261614 4.895985 3.045817 2.671657 18 O 5.563707 3.522466 3.813288 2.436247 2.921864 19 O 5.852759 4.462888 5.136266 3.566031 3.101031 11 12 13 14 15 11 C 0.000000 12 H 1.112501 0.000000 13 H 1.110435 1.750895 0.000000 14 C 2.849211 3.955669 2.852544 0.000000 15 H 2.827091 3.893956 2.406361 1.101253 0.000000 16 H 3.907755 5.011015 3.934817 1.095172 1.865675 17 S 1.801147 2.458844 2.462953 2.832560 3.084466 18 O 2.691303 3.713497 2.964669 1.518501 2.030110 19 O 2.695798 3.023007 3.651230 3.742508 4.286159 16 17 18 19 16 H 0.000000 17 S 3.607841 0.000000 18 O 1.985628 1.734903 0.000000 19 O 4.347050 1.461746 2.649728 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 1.490284 -1.421790 0.411730 2 1 0 1.321863 -2.465959 0.666836 3 6 0 2.697975 -1.022331 -0.187160 4 1 0 3.481899 -1.753687 -0.375695 5 6 0 2.890080 0.311038 -0.549695 6 1 0 3.822885 0.612161 -1.023065 7 6 0 1.878029 1.258097 -0.318971 8 1 0 2.020637 2.296252 -0.615378 9 6 0 0.688903 0.872225 0.302922 10 6 0 0.500876 -0.468909 0.638618 11 6 0 -0.905571 -0.864314 1.159979 12 1 0 -0.951510 -1.950664 1.395333 13 1 0 -1.107559 -0.370929 2.134062 14 6 0 -0.447224 1.867868 0.494320 15 1 0 -0.864097 1.940591 1.511024 16 1 0 -0.359192 2.806944 -0.062267 17 16 0 -2.053130 -0.377555 -0.140139 18 8 0 -1.643499 1.304560 -0.252310 19 8 0 -1.765871 -1.087703 -1.385077 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8301430 0.8199828 0.6810020 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 344.0065457471 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\fht14\Labs\Year3\Transition States\Method3\rotatedA_productopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 -0.001580 -0.003958 0.006056 Ang= -0.85 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) = -0.625066986875E-01 A.U. after 17 cycles NFock= 16 Conv=0.36D-08 -V/T= 0.9982 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 0.006751676 -0.001522530 -0.003583977 2 1 0.000703838 0.000233965 -0.000074423 3 6 -0.004729031 -0.002143049 0.004593456 4 1 -0.000478370 -0.000643871 0.000327559 5 6 -0.003004766 0.005375182 -0.000240514 6 1 -0.000456508 0.000889885 -0.000293785 7 6 0.007209587 -0.000725056 0.000930701 8 1 0.000918885 -0.000444671 -0.000694842 9 6 -0.008245975 0.025001302 -0.003256772 10 6 -0.038984314 -0.011594447 0.020352282 11 6 0.043537789 -0.002942347 -0.003117295 12 1 -0.001289651 0.004314181 -0.004482590 13 1 -0.002134748 -0.000249364 -0.006089090 14 6 -0.032713728 -0.042880743 -0.021533749 15 1 0.010723143 0.005023731 0.000169425 16 1 0.006439173 0.004381156 0.004175042 17 16 -0.009267302 0.018966934 -0.008936627 18 8 0.020315522 -0.004552617 0.015570420 19 8 0.004704779 0.003512358 0.006184780 ------------------------------------------------------------------- Cartesian Forces: Max 0.043537789 RMS 0.013137084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041753475 RMS 0.009004173 Search for a local minimum. Step number 16 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 10 12 11 13 14 15 16 DE= -4.34D-04 DEPred=-4.10D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.59D-01 DXNew= 4.2426D-01 4.7827D-01 Trust test= 1.06D+00 RLast= 1.59D-01 DXMaxT set to 4.24D-01 ITU= 1 1 1 0 -1 0 -1 0 -1 1 1 1 0 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00503 0.00732 0.00866 0.00953 0.01096 Eigenvalues --- 0.01952 0.02131 0.02224 0.02307 0.02793 Eigenvalues --- 0.02931 0.03062 0.03743 0.04744 0.06094 Eigenvalues --- 0.06719 0.08412 0.08719 0.09767 0.10410 Eigenvalues --- 0.10920 0.10939 0.11160 0.11354 0.13215 Eigenvalues --- 0.14759 0.14793 0.15334 0.15827 0.16873 Eigenvalues --- 0.23646 0.25719 0.26257 0.26540 0.27142 Eigenvalues --- 0.27312 0.27682 0.28027 0.28505 0.36746 Eigenvalues --- 0.39850 0.42515 0.44435 0.50888 0.58654 Eigenvalues --- 0.64097 0.69607 0.71775 0.81868 2.50014 Eigenvalues --- 15.15417 RFO step: Lambda=-1.11439711D-03 EMin= 5.02664322D-03 Quartic linear search produced a step of 0.08542. Iteration 1 RMS(Cart)= 0.03322668 RMS(Int)= 0.00056271 Iteration 2 RMS(Cart)= 0.00067054 RMS(Int)= 0.00012802 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00012802 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05601 -0.00037 -0.00002 -0.00024 -0.00025 2.05576 R2 2.65690 -0.00677 -0.00008 -0.00348 -0.00358 2.65332 R3 2.63099 0.00359 0.00002 0.00280 0.00285 2.63384 R4 2.05708 0.00010 -0.00002 -0.00024 -0.00026 2.05683 R5 2.63629 0.00135 -0.00004 0.00251 0.00243 2.63872 R6 2.05701 -0.00007 -0.00003 -0.00032 -0.00036 2.05665 R7 2.65532 -0.00609 -0.00012 -0.00356 -0.00371 2.65161 R8 2.05794 0.00001 0.00002 0.00016 0.00017 2.05812 R9 2.63863 0.00434 0.00009 0.00218 0.00228 2.64092 R10 2.63662 0.01430 -0.00091 -0.00622 -0.00708 2.62954 R11 2.87755 -0.01146 -0.00087 -0.01694 -0.01781 2.85974 R12 2.93136 -0.04175 -0.00025 -0.01096 -0.01122 2.92014 R13 2.10232 -0.00542 0.00039 0.00448 0.00486 2.10719 R14 2.09842 -0.00496 -0.00028 -0.00320 -0.00349 2.09493 R15 2.08107 0.00481 -0.00013 0.00294 0.00295 2.08402 R16 2.06958 0.00152 0.00005 -0.00132 -0.00127 2.06830 R17 2.86955 -0.01950 -0.00008 0.00215 0.00218 2.87174 R18 3.83635 -0.00807 -0.00193 0.06565 0.06356 3.89991 R19 3.27849 -0.02045 0.00121 0.01743 0.01863 3.29712 R20 2.76230 -0.00643 -0.00046 -0.00736 -0.00782 2.75448 A1 2.10078 -0.00173 -0.00012 0.00106 0.00091 2.10169 A2 2.10438 -0.00058 0.00005 -0.00173 -0.00170 2.10269 A3 2.07761 0.00233 0.00006 0.00047 0.00054 2.07815 A4 2.09610 -0.00143 0.00007 0.00255 0.00264 2.09875 A5 2.09501 0.00111 -0.00014 -0.00102 -0.00122 2.09378 A6 2.09205 0.00033 0.00007 -0.00149 -0.00140 2.09065 A7 2.08911 0.00039 0.00008 -0.00141 -0.00130 2.08781 A8 2.09710 0.00133 -0.00016 -0.00105 -0.00129 2.09581 A9 2.09691 -0.00171 0.00009 0.00250 0.00263 2.09953 A10 2.09845 -0.00278 -0.00016 0.00055 0.00039 2.09885 A11 2.09469 0.00308 0.00026 0.00263 0.00287 2.09756 A12 2.09000 -0.00029 -0.00010 -0.00316 -0.00325 2.08675 A13 2.08009 -0.00512 -0.00016 -0.00244 -0.00254 2.07755 A14 2.10679 -0.01417 -0.00072 -0.00411 -0.00486 2.10193 A15 2.09175 0.01957 0.00098 0.00644 0.00738 2.09913 A16 2.12104 -0.00268 0.00019 0.00116 0.00097 2.12201 A17 2.12309 -0.00744 -0.00058 -0.00350 -0.00458 2.11851 A18 2.03540 0.01016 0.00073 0.00644 0.00668 2.04208 A19 1.93634 0.00207 -0.00220 0.00963 0.00730 1.94364 A20 1.92463 0.00353 -0.00145 0.01692 0.01535 1.93997 A21 1.81397 0.00187 -0.00006 0.01249 0.01217 1.82614 A22 2.02824 -0.00968 0.00006 -0.00532 -0.00536 2.02288 A23 2.02284 -0.01285 -0.00059 0.00319 0.00246 2.02530 A24 1.85816 0.03336 0.00013 -0.00232 -0.00235 1.85581 A25 2.02974 0.00371 0.00013 0.00207 0.00234 2.03209 A26 1.70271 -0.00779 0.00168 -0.03827 -0.03663 1.66608 A27 1.94935 -0.00324 -0.00072 -0.00407 -0.00479 1.94456 A28 2.11051 0.01698 0.00077 -0.00066 -0.00018 2.11033 A29 1.91586 0.00737 -0.00004 -0.00729 -0.00698 1.90888 D1 -0.02713 0.00040 0.00030 0.00862 0.00886 -0.01827 D2 3.10651 0.00053 0.00086 0.01499 0.01577 3.12227 D3 -3.13785 0.00009 0.00075 0.01620 0.01693 -3.12092 D4 -0.00422 0.00022 0.00132 0.02257 0.02384 0.01962 D5 -3.12665 -0.00033 -0.00045 -0.02621 -0.02666 3.12988 D6 -0.07991 0.00069 0.00330 0.02735 0.03049 -0.04942 D7 -0.01599 -0.00003 -0.00091 -0.03376 -0.03468 -0.05068 D8 3.03075 0.00098 0.00284 0.01981 0.02246 3.05321 D9 -3.12979 -0.00022 -0.00084 -0.00469 -0.00551 -3.13530 D10 -0.00101 0.00030 -0.00040 -0.00079 -0.00118 -0.00219 D11 0.00386 -0.00010 -0.00028 0.00169 0.00139 0.00525 D12 3.13264 0.00042 0.00017 0.00559 0.00571 3.13835 D13 -3.12517 -0.00092 -0.00059 -0.00892 -0.00952 -3.13469 D14 0.02624 -0.00086 -0.00096 -0.01067 -0.01161 0.01463 D15 0.00355 -0.00038 -0.00014 -0.00503 -0.00520 -0.00164 D16 -3.12822 -0.00032 -0.00052 -0.00678 -0.00728 -3.13550 D17 -0.04567 0.00117 0.00137 0.00012 0.00145 -0.04422 D18 -3.08468 -0.00316 0.00036 0.00093 0.00123 -3.08345 D19 3.10570 0.00125 0.00100 -0.00164 -0.00065 3.10505 D20 0.06669 -0.00308 -0.00001 -0.00083 -0.00086 0.06583 D21 0.04099 -0.00079 -0.00044 0.02237 0.02195 0.06293 D22 -3.01029 -0.00088 -0.00392 -0.02813 -0.03224 -3.04253 D23 3.08090 0.00150 0.00045 0.02094 0.02143 3.10233 D24 0.02962 0.00140 -0.00303 -0.02956 -0.03276 -0.00314 D25 -2.25872 0.01621 0.00264 0.05743 0.06016 -2.19856 D26 0.21953 -0.00908 0.00213 0.05815 0.06028 0.27981 D27 2.09081 -0.00436 0.00396 0.01219 0.01610 2.10691 D28 0.98614 0.01331 0.00170 0.05877 0.06054 1.04667 D29 -2.81879 -0.01198 0.00118 0.05950 0.06065 -2.75814 D30 -0.94752 -0.00725 0.00301 0.01354 0.01647 -0.93105 D31 0.08744 -0.00263 -0.00321 -0.07727 -0.08059 0.00685 D32 2.08752 0.00293 -0.00552 -0.04647 -0.05189 2.03563 D33 3.13861 -0.00227 0.00034 -0.02645 -0.02621 3.11240 D34 -1.14450 0.00329 -0.00197 0.00435 0.00249 -1.14201 D35 0.76174 0.01590 0.00062 0.03977 0.04029 0.80203 D36 2.85462 0.00940 0.00071 0.02653 0.02750 2.88212 D37 -1.89542 0.00831 -0.00336 -0.05431 -0.05769 -1.95311 D38 -2.48293 0.00573 -0.00364 -0.03316 -0.03678 -2.51971 Item Value Threshold Converged? Maximum Force 0.041753 0.000450 NO RMS Force 0.009004 0.000300 NO Maximum Displacement 0.179567 0.001800 NO RMS Displacement 0.033220 0.001200 NO Predicted change in Energy=-5.815769D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.470759 -1.403420 0.547242 2 1 0 1.272594 -2.400874 0.933577 3 6 0 2.659360 -1.134321 -0.150074 4 1 0 3.399891 -1.918796 -0.294591 5 6 0 2.893624 0.143525 -0.661955 6 1 0 3.814175 0.344405 -1.206658 7 6 0 1.941436 1.158446 -0.482625 8 1 0 2.118356 2.154415 -0.886239 9 6 0 0.763475 0.899883 0.223487 10 6 0 0.528328 -0.387468 0.696431 11 6 0 -0.845542 -0.654195 1.351572 12 1 0 -0.944609 -1.718684 1.668496 13 1 0 -0.962396 -0.071408 2.287348 14 6 0 -0.300764 1.967553 0.356094 15 1 0 -0.621403 2.203031 1.384655 16 1 0 -0.222578 2.812420 -0.335291 17 16 0 -2.083832 -0.232030 0.110437 18 8 0 -1.563638 1.391160 -0.262191 19 8 0 -1.968170 -1.107394 -1.049294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087860 0.000000 3 C 1.404078 2.168312 0.000000 4 H 2.166990 2.503235 1.088426 0.000000 5 C 2.424817 3.412833 1.396350 2.155094 0.000000 6 H 3.409201 4.310081 2.153276 2.474989 1.088333 7 C 2.800950 3.888668 2.425446 3.410552 1.403170 8 H 3.890043 4.977721 3.413270 4.310849 2.166800 9 C 2.431105 3.414445 2.805694 3.894104 2.427678 10 C 1.393769 2.159624 2.411568 3.401906 2.778811 11 C 2.563891 2.777069 3.843150 4.725756 4.321112 12 H 2.681530 2.433409 4.078881 4.771628 4.861158 13 H 3.274518 3.500614 4.493098 5.395257 4.859370 14 C 3.812911 4.678900 4.317426 5.405732 3.816754 15 H 4.252633 4.998664 4.925111 5.998343 4.559122 16 H 4.628127 5.569920 4.890464 5.958887 4.115875 17 S 3.768032 4.080079 4.835273 5.751560 5.051009 18 O 4.203858 4.884014 4.921823 5.966026 4.645814 19 O 3.802998 4.013405 4.714166 5.481243 5.035064 6 7 8 9 10 6 H 0.000000 7 C 2.166573 0.000000 8 H 2.500921 1.089109 0.000000 9 C 3.414769 1.397512 2.154309 0.000000 10 C 3.867063 2.403518 3.390311 1.391490 0.000000 11 C 5.408762 3.796998 4.656263 2.505329 1.545274 12 H 5.930335 4.608086 5.559615 3.444197 2.210563 13 H 5.932673 4.197325 4.951462 2.860343 2.202992 14 C 4.691431 2.526967 2.725885 1.513310 2.519791 15 H 5.462943 3.338568 3.558877 2.228091 2.916542 16 H 4.811004 2.727690 2.493289 2.223135 3.444938 17 S 6.070709 4.299759 4.934255 3.066132 2.681590 18 O 5.559549 3.519700 3.811702 2.427486 2.908400 19 O 5.963891 4.554137 5.231222 3.620914 3.130231 11 12 13 14 15 11 C 0.000000 12 H 1.115075 0.000000 13 H 1.108591 1.759777 0.000000 14 C 2.856803 3.965511 2.885284 0.000000 15 H 2.866195 3.945234 2.470668 1.102814 0.000000 16 H 3.905254 5.006735 3.967623 1.094498 1.867788 17 S 1.803330 2.436291 2.454050 2.842155 3.113174 18 O 2.702474 3.712395 3.000124 1.519657 2.063745 19 O 2.688836 2.967783 3.635661 3.769703 4.323980 16 17 18 19 16 H 0.000000 17 S 3.596056 0.000000 18 O 1.955445 1.744763 0.000000 19 O 4.349923 1.457606 2.650650 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 1.493168 -1.436052 0.389641 2 1 0 1.317571 -2.478964 0.644477 3 6 0 2.704657 -1.042889 -0.201252 4 1 0 3.484751 -1.777209 -0.393337 5 6 0 2.910958 0.294502 -0.545662 6 1 0 3.849806 0.592081 -1.008783 7 6 0 1.907978 1.245660 -0.304385 8 1 0 2.063365 2.288387 -0.577759 9 6 0 0.706184 0.862286 0.297079 10 6 0 0.501485 -0.479927 0.601722 11 6 0 -0.892691 -0.872419 1.140328 12 1 0 -0.962849 -1.969980 1.324256 13 1 0 -1.084137 -0.409947 2.129490 14 6 0 -0.408351 1.867293 0.491702 15 1 0 -0.793183 1.966721 1.520399 16 1 0 -0.329648 2.790823 -0.090385 17 16 0 -2.079957 -0.350441 -0.112643 18 8 0 -1.610609 1.323358 -0.262000 19 8 0 -1.865227 -1.076557 -1.358139 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8468614 0.8098311 0.6707874 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 343.6407271168 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\fht14\Labs\Year3\Transition States\Method3\rotatedA_productopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 -0.001949 -0.003815 0.005826 Ang= -0.83 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) = -0.630286056361E-01 A.U. after 15 cycles NFock= 14 Conv=0.66D-08 -V/T= 0.9982 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 0.005733250 -0.002289580 -0.005224002 2 1 0.000645929 0.000102977 -0.000139192 3 6 -0.004014558 -0.001736809 0.004607713 4 1 -0.000467917 -0.000730074 0.000417482 5 6 -0.002650887 0.004748145 -0.000063409 6 1 -0.000417506 0.000995887 -0.000338934 7 6 0.007539930 -0.000126041 -0.000123583 8 1 0.001078276 -0.000375462 -0.000737788 9 6 -0.003822112 0.023460304 -0.005736211 10 6 -0.036285405 -0.013465085 0.025561980 11 6 0.037100933 -0.004846723 -0.005606292 12 1 0.000495497 0.005268852 -0.002989033 13 1 -0.000782455 -0.000033633 -0.005307639 14 6 -0.037229381 -0.040189764 -0.021762967 15 1 0.008167924 0.003504551 -0.002335424 16 1 0.008462346 0.007112499 0.004317265 17 16 -0.006835180 0.023740846 -0.006974232 18 8 0.018439765 -0.006731177 0.019780486 19 8 0.004841551 0.001590286 0.002653783 ------------------------------------------------------------------- Cartesian Forces: Max 0.040189764 RMS 0.012985731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038691936 RMS 0.008806251 Search for a local minimum. Step number 17 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 14 15 16 17 DE= -5.22D-04 DEPred=-5.82D-04 R= 8.97D-01 TightC=F SS= 1.41D+00 RLast= 2.17D-01 DXNew= 7.1352D-01 6.5147D-01 Trust test= 8.97D-01 RLast= 2.17D-01 DXMaxT set to 6.51D-01 ITU= 1 1 1 1 0 -1 0 -1 0 -1 1 1 1 0 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00441 0.00766 0.00873 0.01055 0.01185 Eigenvalues --- 0.01947 0.02193 0.02293 0.02616 0.02795 Eigenvalues --- 0.02992 0.03066 0.03914 0.05094 0.06052 Eigenvalues --- 0.06715 0.08406 0.08829 0.09897 0.10445 Eigenvalues --- 0.10893 0.10939 0.11160 0.11322 0.13270 Eigenvalues --- 0.14467 0.14787 0.15266 0.16122 0.16898 Eigenvalues --- 0.23562 0.25733 0.26259 0.26578 0.27039 Eigenvalues --- 0.27356 0.27758 0.28029 0.28728 0.36836 Eigenvalues --- 0.39786 0.42592 0.45033 0.51105 0.57723 Eigenvalues --- 0.64087 0.68408 0.69757 0.80761 2.52763 Eigenvalues --- 12.09142 RFO step: Lambda=-1.09701355D-03 EMin= 4.40560305D-03 Quartic linear search produced a step of -0.06107. Iteration 1 RMS(Cart)= 0.04564825 RMS(Int)= 0.00069885 Iteration 2 RMS(Cart)= 0.00114367 RMS(Int)= 0.00007447 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00007447 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05576 -0.00026 0.00002 0.00029 0.00030 2.05606 R2 2.65332 -0.00599 0.00022 -0.00336 -0.00314 2.65019 R3 2.63384 0.00396 -0.00017 0.00235 0.00220 2.63604 R4 2.05683 0.00015 0.00002 0.00007 0.00009 2.05692 R5 2.63872 0.00149 -0.00015 0.00159 0.00143 2.64015 R6 2.05665 0.00000 0.00002 -0.00011 -0.00009 2.05656 R7 2.65161 -0.00547 0.00023 -0.00364 -0.00344 2.64817 R8 2.05812 0.00011 -0.00001 0.00022 0.00021 2.05833 R9 2.64092 0.00552 -0.00014 0.00284 0.00269 2.64360 R10 2.62954 0.01837 0.00043 -0.00476 -0.00431 2.62523 R11 2.85974 -0.00520 0.00109 -0.01309 -0.01200 2.84774 R12 2.92014 -0.03869 0.00069 -0.00809 -0.00741 2.91274 R13 2.10719 -0.00592 -0.00030 0.00331 0.00301 2.11020 R14 2.09493 -0.00442 0.00021 -0.00077 -0.00056 2.09437 R15 2.08402 0.00494 -0.00018 0.00114 0.00106 2.08508 R16 2.06830 0.00337 0.00008 0.00112 0.00120 2.06950 R17 2.87174 -0.01906 -0.00013 -0.02017 -0.02021 2.85153 R18 3.89991 -0.01053 -0.00388 -0.07968 -0.08369 3.81623 R19 3.29712 -0.02389 -0.00114 0.01714 0.01600 3.31313 R20 2.75448 -0.00268 0.00048 -0.00128 -0.00081 2.75367 A1 2.10169 -0.00190 -0.00006 0.00025 0.00018 2.10187 A2 2.10269 -0.00073 0.00010 -0.00211 -0.00203 2.10066 A3 2.07815 0.00265 -0.00003 0.00176 0.00177 2.07991 A4 2.09875 -0.00178 -0.00016 0.00178 0.00162 2.10037 A5 2.09378 0.00160 0.00007 -0.00068 -0.00062 2.09317 A6 2.09065 0.00018 0.00009 -0.00109 -0.00100 2.08965 A7 2.08781 0.00032 0.00008 -0.00086 -0.00076 2.08705 A8 2.09581 0.00166 0.00008 -0.00123 -0.00119 2.09461 A9 2.09953 -0.00197 -0.00016 0.00208 0.00194 2.10148 A10 2.09885 -0.00280 -0.00002 0.00038 0.00037 2.09922 A11 2.09756 0.00284 -0.00018 0.00222 0.00201 2.09957 A12 2.08675 -0.00004 0.00020 -0.00258 -0.00237 2.08438 A13 2.07755 -0.00511 0.00016 -0.00073 -0.00057 2.07698 A14 2.10193 -0.01387 0.00030 -0.00520 -0.00491 2.09702 A15 2.09913 0.01928 -0.00045 0.00639 0.00593 2.10506 A16 2.12201 -0.00358 -0.00006 -0.00059 -0.00079 2.12123 A17 2.11851 -0.00793 0.00028 -0.00542 -0.00535 2.11316 A18 2.04208 0.01152 -0.00041 0.00733 0.00671 2.04880 A19 1.94364 -0.00014 -0.00045 -0.00379 -0.00424 1.93940 A20 1.93997 0.00101 -0.00094 -0.00122 -0.00216 1.93782 A21 1.82614 0.00180 -0.00074 -0.00031 -0.00105 1.82508 A22 2.02288 -0.00948 0.00033 0.00446 0.00482 2.02770 A23 2.02530 -0.01209 -0.00015 0.00206 0.00173 2.02703 A24 1.85581 0.03304 0.00014 0.02145 0.02143 1.87724 A25 2.03209 0.00278 -0.00014 -0.00083 -0.00099 2.03110 A26 1.66608 -0.00588 0.00224 0.01215 0.01421 1.68029 A27 1.94456 -0.00407 0.00029 -0.01187 -0.01158 1.93298 A28 2.11033 0.01522 0.00001 0.00235 0.00253 2.11287 A29 1.90888 0.00714 0.00043 -0.01603 -0.01577 1.89311 D1 -0.01827 0.00047 -0.00054 0.00681 0.00625 -0.01202 D2 3.12227 0.00057 -0.00096 0.00782 0.00682 3.12910 D3 -3.12092 -0.00017 -0.00103 0.00972 0.00869 -3.11223 D4 0.01962 -0.00008 -0.00146 0.01073 0.00926 0.02888 D5 3.12988 0.00012 0.00163 0.00637 0.00803 3.13791 D6 -0.04942 0.00055 -0.00186 0.04909 0.04715 -0.00227 D7 -0.05068 0.00075 0.00212 0.00351 0.00565 -0.04503 D8 3.05321 0.00117 -0.00137 0.04623 0.04477 3.09798 D9 -3.13530 -0.00018 0.00034 -0.00878 -0.00843 3.13945 D10 -0.00219 0.00023 0.00007 -0.01019 -0.01011 -0.01230 D11 0.00525 -0.00009 -0.00008 -0.00778 -0.00786 -0.00262 D12 3.13835 0.00032 -0.00035 -0.00919 -0.00954 3.12881 D13 -3.13469 -0.00078 0.00058 -0.00222 -0.00164 -3.13633 D14 0.01463 -0.00070 0.00071 -0.00459 -0.00386 0.01077 D15 -0.00164 -0.00036 0.00032 -0.00366 -0.00334 -0.00498 D16 -3.13550 -0.00028 0.00044 -0.00602 -0.00556 -3.14106 D17 -0.04422 0.00136 -0.00009 0.01850 0.01839 -0.02583 D18 -3.08345 -0.00316 -0.00008 0.01301 0.01293 -3.07052 D19 3.10505 0.00146 0.00004 0.01614 0.01618 3.12123 D20 0.06583 -0.00306 0.00005 0.01065 0.01071 0.07654 D21 0.06293 -0.00153 -0.00134 -0.01821 -0.01953 0.04340 D22 -3.04253 -0.00155 0.00197 -0.05889 -0.05702 -3.09955 D23 3.10233 0.00099 -0.00131 -0.01343 -0.01469 3.08764 D24 -0.00314 0.00097 0.00200 -0.05411 -0.05218 -0.05532 D25 -2.19856 0.01477 -0.00367 0.02038 0.01680 -2.18176 D26 0.27981 -0.01075 -0.00368 0.02810 0.02438 0.30419 D27 2.10691 -0.00376 -0.00098 0.05597 0.05496 2.16187 D28 1.04667 0.01166 -0.00370 0.01525 0.01164 1.05831 D29 -2.75814 -0.01385 -0.00370 0.02298 0.01922 -2.73893 D30 -0.93105 -0.00686 -0.00101 0.05085 0.04980 -0.88125 D31 0.00685 -0.00058 0.00492 -0.04318 -0.03827 -0.03141 D32 2.03563 0.00220 0.00317 -0.04670 -0.04354 1.99209 D33 3.11240 -0.00046 0.00160 -0.00247 -0.00086 3.11153 D34 -1.14201 0.00231 -0.00015 -0.00600 -0.00614 -1.14815 D35 0.80203 0.01427 -0.00246 0.01428 0.01159 0.81362 D36 2.88212 0.00798 -0.00168 0.02709 0.02551 2.90763 D37 -1.95311 0.00780 0.00352 -0.05057 -0.04722 -2.00034 D38 -2.51971 0.00467 0.00225 -0.06320 -0.06078 -2.58049 Item Value Threshold Converged? Maximum Force 0.038692 0.000450 NO RMS Force 0.008806 0.000300 NO Maximum Displacement 0.236566 0.001800 NO RMS Displacement 0.045791 0.001200 NO Predicted change in Energy=-5.743574D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.470122 -1.405791 0.523781 2 1 0 1.263536 -2.407588 0.894609 3 6 0 2.669403 -1.130814 -0.149189 4 1 0 3.409480 -1.915228 -0.296688 5 6 0 2.917415 0.155728 -0.634165 6 1 0 3.850835 0.363280 -1.153797 7 6 0 1.962132 1.166303 -0.461088 8 1 0 2.148934 2.169588 -0.841775 9 6 0 0.763309 0.897144 0.207789 10 6 0 0.523512 -0.391437 0.668181 11 6 0 -0.832803 -0.660055 1.349380 12 1 0 -0.927024 -1.731446 1.649703 13 1 0 -0.919494 -0.095601 2.299220 14 6 0 -0.300229 1.959647 0.312219 15 1 0 -0.645145 2.204641 1.331260 16 1 0 -0.215027 2.797991 -0.387234 17 16 0 -2.125040 -0.215283 0.169818 18 8 0 -1.571493 1.389756 -0.267509 19 8 0 -2.093355 -1.104586 -0.984093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088021 0.000000 3 C 1.402418 2.167055 0.000000 4 H 2.166520 2.503335 1.088474 0.000000 5 C 2.423600 3.412192 1.397105 2.155198 0.000000 6 H 3.407591 4.309036 2.153447 2.474071 1.088287 7 C 2.797804 3.885698 2.423688 3.408472 1.401351 8 H 3.887012 4.974887 3.412216 4.309503 2.165479 9 C 2.429598 3.412215 2.805930 3.894375 2.428736 10 C 1.394932 2.159577 2.412389 3.403193 2.779616 11 C 2.557576 2.766826 3.838329 4.720377 4.320195 12 H 2.668344 2.413688 4.065841 4.756836 4.853575 13 H 3.252544 3.476181 4.466156 5.365612 4.836298 14 C 3.808552 4.675177 4.310750 5.398830 3.808280 15 H 4.261642 5.010628 4.929830 6.005292 4.555522 16 H 4.619681 5.561234 4.879766 5.946401 4.105450 17 S 3.803654 4.100484 4.891488 5.808473 5.119608 18 O 4.206262 4.879317 4.934823 5.977781 4.669856 19 O 3.881079 4.061533 4.835455 5.604540 5.178673 6 7 8 9 10 6 H 0.000000 7 C 2.166077 0.000000 8 H 2.501314 1.089219 0.000000 9 C 3.416393 1.398935 2.154218 0.000000 10 C 3.867852 2.402380 3.388335 1.389210 0.000000 11 C 5.408287 3.798031 4.658196 2.505129 1.541355 12 H 5.922451 4.604304 5.557612 3.441777 2.205236 13 H 5.906770 4.185149 4.940868 2.862071 2.197742 14 C 4.682832 2.519062 2.715543 1.506960 2.516516 15 H 5.457101 3.329948 3.539801 2.226091 2.923193 16 H 4.800695 2.721743 2.487933 2.219101 3.439737 17 S 6.147989 4.360253 4.997778 3.095399 2.700782 18 O 5.589347 3.545971 3.844411 2.433079 2.904687 19 O 6.125098 4.677334 5.360735 3.686195 3.175938 11 12 13 14 15 11 C 0.000000 12 H 1.116670 0.000000 13 H 1.108295 1.760090 0.000000 14 C 2.867434 3.975664 2.925014 0.000000 15 H 2.870893 3.958995 2.510643 1.103374 0.000000 16 H 3.918617 5.017156 4.010758 1.095132 1.868231 17 S 1.805289 2.433938 2.449902 2.842629 3.065138 18 O 2.713249 3.719267 3.036361 1.508964 2.019461 19 O 2.689182 2.947908 3.629896 3.779584 4.290590 16 17 18 19 16 H 0.000000 17 S 3.610856 0.000000 18 O 1.958943 1.753232 0.000000 19 O 4.372009 1.457180 2.647183 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 1.494680 -1.455209 0.338953 2 1 0 1.301611 -2.502121 0.563648 3 6 0 2.719788 -1.062862 -0.219573 4 1 0 3.493035 -1.801441 -0.422958 5 6 0 2.950968 0.282315 -0.517827 6 1 0 3.904475 0.580731 -0.949267 7 6 0 1.953905 1.236021 -0.272687 8 1 0 2.127734 2.285186 -0.508134 9 6 0 0.729287 0.849990 0.282570 10 6 0 0.507749 -0.493762 0.556719 11 6 0 -0.874731 -0.884998 1.114805 12 1 0 -0.949378 -1.988667 1.267425 13 1 0 -1.033486 -0.452774 2.122921 14 6 0 -0.373710 1.861346 0.460016 15 1 0 -0.783222 1.961139 1.479710 16 1 0 -0.277844 2.786305 -0.118409 17 16 0 -2.113180 -0.322988 -0.072400 18 8 0 -1.590544 1.339543 -0.263871 19 8 0 -1.986914 -1.051743 -1.327927 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8781292 0.7940306 0.6556884 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 343.0823361567 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\fht14\Labs\Year3\Transition States\Method3\rotatedA_productopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 -0.003768 -0.004160 0.005900 Ang= -0.93 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) = -0.636587886857E-01 A.U. after 17 cycles NFock= 16 Conv=0.67D-08 -V/T= 0.9981 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 0.005277049 -0.002840228 -0.005448326 2 1 0.000764490 0.000106632 0.000022771 3 6 -0.003647682 -0.001875682 0.004016193 4 1 -0.000420791 -0.000718998 0.000598294 5 6 -0.002256291 0.004274626 -0.000160941 6 1 -0.000352858 0.001080595 -0.000273641 7 6 0.006940459 0.000333637 -0.000749008 8 1 0.001109758 -0.000371069 -0.000853180 9 6 -0.001196361 0.022253205 -0.007372970 10 6 -0.034603690 -0.014228309 0.027127539 11 6 0.033447055 -0.005664259 -0.007108912 12 1 0.000335896 0.005642253 -0.002859168 13 1 -0.000725160 0.000322439 -0.004927803 14 6 -0.040254911 -0.036425166 -0.015831069 15 1 0.011520206 0.005656107 0.000156263 16 1 0.008014936 0.006564730 0.003918655 17 16 -0.003115186 0.025024125 -0.007544051 18 8 0.014464576 -0.010422907 0.015013733 19 8 0.004698507 0.001288268 0.002275621 ------------------------------------------------------------------- Cartesian Forces: Max 0.040254911 RMS 0.012481091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.035724739 RMS 0.007875253 Search for a local minimum. Step number 18 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 15 16 17 18 DE= -6.30D-04 DEPred=-5.74D-04 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.96D-01 DXNew= 1.0956D+00 5.8937D-01 Trust test= 1.10D+00 RLast= 1.96D-01 DXMaxT set to 6.51D-01 ITU= 1 1 1 1 1 0 -1 0 -1 0 -1 1 1 1 0 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00479 0.00797 0.00865 0.01106 0.01176 Eigenvalues --- 0.01946 0.02235 0.02295 0.02763 0.02955 Eigenvalues --- 0.03045 0.03756 0.04397 0.05168 0.06016 Eigenvalues --- 0.06741 0.08431 0.08823 0.09971 0.10443 Eigenvalues --- 0.10893 0.10939 0.11159 0.11303 0.13462 Eigenvalues --- 0.14348 0.14786 0.15228 0.16098 0.16849 Eigenvalues --- 0.23525 0.24362 0.26257 0.26535 0.26607 Eigenvalues --- 0.27333 0.27741 0.27905 0.28040 0.36705 Eigenvalues --- 0.39950 0.42121 0.43842 0.51427 0.59917 Eigenvalues --- 0.64049 0.69305 0.71012 0.79721 2.54588 Eigenvalues --- 8.37896 RFO step: Lambda=-1.33732044D-03 EMin= 4.79361169D-03 Quartic linear search produced a step of 0.14682. Iteration 1 RMS(Cart)= 0.04120297 RMS(Int)= 0.00080954 Iteration 2 RMS(Cart)= 0.00098584 RMS(Int)= 0.00010088 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00010088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05606 -0.00024 0.00004 0.00022 0.00027 2.05633 R2 2.65019 -0.00509 -0.00046 -0.00494 -0.00540 2.64478 R3 2.63604 0.00425 0.00032 0.00442 0.00478 2.64082 R4 2.05692 0.00015 0.00001 -0.00004 -0.00002 2.05690 R5 2.64015 0.00212 0.00021 0.00156 0.00173 2.64188 R6 2.05656 0.00003 -0.00001 -0.00029 -0.00031 2.05626 R7 2.64817 -0.00458 -0.00050 -0.00471 -0.00525 2.64292 R8 2.05833 0.00015 0.00003 0.00048 0.00051 2.05883 R9 2.64360 0.00556 0.00039 0.00280 0.00320 2.64680 R10 2.62523 0.01947 -0.00063 -0.00673 -0.00732 2.61790 R11 2.84774 -0.00270 -0.00176 -0.01424 -0.01600 2.83174 R12 2.91274 -0.03572 -0.00109 -0.01581 -0.01690 2.89584 R13 2.11020 -0.00621 0.00044 0.00198 0.00242 2.11262 R14 2.09437 -0.00400 -0.00008 -0.00319 -0.00327 2.09110 R15 2.08508 0.00259 0.00016 0.00207 0.00231 2.08739 R16 2.06950 0.00315 0.00018 0.00227 0.00245 2.07195 R17 2.85153 -0.02014 -0.00297 -0.00499 -0.00790 2.84363 R18 3.81623 -0.00495 -0.01229 0.04914 0.03676 3.85299 R19 3.31313 -0.02590 0.00235 0.00813 0.01048 3.32360 R20 2.75367 -0.00249 -0.00012 -0.00528 -0.00540 2.74827 A1 2.10187 -0.00178 0.00003 -0.00046 -0.00047 2.10140 A2 2.10066 -0.00047 -0.00030 -0.00337 -0.00370 2.09696 A3 2.07991 0.00228 0.00026 0.00382 0.00414 2.08405 A4 2.10037 -0.00196 0.00024 0.00215 0.00239 2.10275 A5 2.09317 0.00186 -0.00009 -0.00167 -0.00177 2.09139 A6 2.08965 0.00010 -0.00015 -0.00048 -0.00062 2.08903 A7 2.08705 0.00026 -0.00011 0.00000 -0.00009 2.08696 A8 2.09461 0.00187 -0.00018 -0.00222 -0.00244 2.09217 A9 2.10148 -0.00213 0.00029 0.00223 0.00254 2.10402 A10 2.09922 -0.00250 0.00005 -0.00110 -0.00104 2.09818 A11 2.09957 0.00213 0.00030 0.00374 0.00404 2.10361 A12 2.08438 0.00037 -0.00035 -0.00263 -0.00298 2.08140 A13 2.07698 -0.00438 -0.00008 -0.00109 -0.00110 2.07588 A14 2.09702 -0.01104 -0.00072 -0.00865 -0.00940 2.08762 A15 2.10506 0.01565 0.00087 0.01001 0.01083 2.11588 A16 2.12123 -0.00373 -0.00012 -0.00319 -0.00352 2.11771 A17 2.11316 -0.00641 -0.00079 -0.00807 -0.00922 2.10394 A18 2.04880 0.01014 0.00099 0.01121 0.01181 2.06060 A19 1.93940 0.00020 -0.00062 -0.01226 -0.01289 1.92651 A20 1.93782 0.00053 -0.00032 -0.00433 -0.00466 1.93315 A21 1.82508 0.00178 -0.00015 0.00956 0.00937 1.83445 A22 2.02770 -0.00855 0.00071 -0.00953 -0.00909 2.01861 A23 2.02703 -0.01050 0.00025 -0.00776 -0.00768 2.01935 A24 1.87724 0.02407 0.00315 0.00008 0.00317 1.88041 A25 2.03110 0.00175 -0.00015 -0.00572 -0.00612 2.02498 A26 1.68029 -0.00382 0.00209 0.00188 0.00396 1.68425 A27 1.93298 -0.00358 -0.00170 0.00107 -0.00063 1.93235 A28 2.11287 0.01056 0.00037 -0.00295 -0.00266 2.11021 A29 1.89311 0.00457 -0.00232 -0.00760 -0.00980 1.88331 D1 -0.01202 0.00030 0.00092 0.00729 0.00816 -0.00386 D2 3.12910 0.00028 0.00100 0.01057 0.01147 3.14057 D3 -3.11223 -0.00037 0.00128 0.00773 0.00901 -3.10323 D4 0.02888 -0.00039 0.00136 0.01101 0.01232 0.04120 D5 3.13791 0.00021 0.00118 -0.01827 -0.01700 3.12091 D6 -0.00227 -0.00031 0.00692 0.02207 0.02875 0.02648 D7 -0.04503 0.00085 0.00083 -0.01863 -0.01777 -0.06280 D8 3.09798 0.00034 0.00657 0.02170 0.02798 3.12596 D9 3.13945 -0.00005 -0.00124 -0.00026 -0.00146 3.13799 D10 -0.01230 0.00030 -0.00148 0.00047 -0.00098 -0.01328 D11 -0.00262 -0.00007 -0.00115 0.00300 0.00183 -0.00079 D12 3.12881 0.00029 -0.00140 0.00374 0.00231 3.13113 D13 -3.13633 -0.00063 -0.00024 -0.00213 -0.00239 -3.13872 D14 0.01077 -0.00042 -0.00057 -0.00477 -0.00531 0.00547 D15 -0.00498 -0.00026 -0.00049 -0.00141 -0.00192 -0.00690 D16 -3.14106 -0.00005 -0.00082 -0.00405 -0.00483 3.13729 D17 -0.02583 0.00081 0.00270 -0.00253 0.00010 -0.02573 D18 -3.07052 -0.00278 0.00190 -0.00617 -0.00435 -3.07487 D19 3.12123 0.00102 0.00238 -0.00515 -0.00280 3.11843 D20 0.07654 -0.00257 0.00157 -0.00879 -0.00724 0.06930 D21 0.04340 -0.00112 -0.00287 0.01421 0.01134 0.05474 D22 -3.09955 -0.00064 -0.00837 -0.02471 -0.03333 -3.13288 D23 3.08764 0.00095 -0.00216 0.01680 0.01469 3.10233 D24 -0.05532 0.00143 -0.00766 -0.02212 -0.02998 -0.08529 D25 -2.18176 0.01493 0.00247 0.05745 0.05990 -2.12186 D26 0.30419 -0.00939 0.00358 0.02204 0.02570 0.32989 D27 2.16187 -0.00443 0.00807 0.02067 0.02873 2.19060 D28 1.05831 0.01245 0.00171 0.05440 0.05605 1.11436 D29 -2.73893 -0.01187 0.00282 0.01898 0.02185 -2.71707 D30 -0.88125 -0.00692 0.00731 0.01762 0.02489 -0.85636 D31 -0.03141 -0.00022 -0.00562 -0.04542 -0.05109 -0.08251 D32 1.99209 0.00243 -0.00639 -0.04383 -0.05025 1.94185 D33 3.11153 -0.00070 -0.00013 -0.00670 -0.00680 3.10474 D34 -1.14815 0.00195 -0.00090 -0.00510 -0.00595 -1.15410 D35 0.81362 0.01157 0.00170 0.02846 0.03022 0.84384 D36 2.90763 0.00589 0.00375 0.02079 0.02451 2.93214 D37 -2.00034 0.00613 -0.00693 -0.06435 -0.07136 -2.07170 D38 -2.58049 0.00568 -0.00892 -0.04698 -0.05582 -2.63631 Item Value Threshold Converged? Maximum Force 0.035725 0.000450 NO RMS Force 0.007875 0.000300 NO Maximum Displacement 0.246124 0.001800 NO RMS Displacement 0.041472 0.001200 NO Predicted change in Energy=-7.010460D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.473876 -1.403047 0.516547 2 1 0 1.269786 -2.404420 0.890311 3 6 0 2.679182 -1.123158 -0.137413 4 1 0 3.426166 -1.902650 -0.275819 5 6 0 2.928430 0.167301 -0.613913 6 1 0 3.868332 0.381152 -1.118756 7 6 0 1.966024 1.168637 -0.449260 8 1 0 2.153299 2.175549 -0.820797 9 6 0 0.754215 0.891524 0.196099 10 6 0 0.511311 -0.397655 0.641262 11 6 0 -0.825739 -0.681145 1.334237 12 1 0 -0.902192 -1.763096 1.605067 13 1 0 -0.892098 -0.137754 2.295905 14 6 0 -0.297252 1.955431 0.285538 15 1 0 -0.613048 2.231077 1.307511 16 1 0 -0.198246 2.782885 -0.426972 17 16 0 -2.159095 -0.190358 0.211221 18 8 0 -1.570290 1.390993 -0.284693 19 8 0 -2.223599 -1.095017 -0.925653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088163 0.000000 3 C 1.399559 2.164312 0.000000 4 H 2.165383 2.502320 1.088462 0.000000 5 C 2.420673 3.409917 1.398020 2.155631 0.000000 6 H 3.404556 4.306762 2.154080 2.474228 1.088124 7 C 2.790797 3.878908 2.420365 3.405129 1.398574 8 H 3.880264 4.968359 3.409550 4.306843 2.162565 9 C 2.426036 3.407489 2.806362 3.894796 2.430603 10 C 1.397461 2.159726 2.415027 3.406234 2.781565 11 C 2.545189 2.749177 3.826957 4.707765 4.313808 12 H 2.638221 2.374797 4.033857 4.721429 4.829490 13 H 3.219458 3.433250 4.432392 5.326915 4.812123 14 C 3.803897 4.672222 4.302994 5.391081 3.796241 15 H 4.264707 5.020652 4.917060 5.992486 4.526931 16 H 4.605241 5.549638 4.860104 5.925660 4.080727 17 S 3.842176 4.137688 4.939695 5.862107 5.166399 18 O 4.208989 4.883833 4.939702 5.984374 4.673788 19 O 3.980722 4.149216 4.965821 5.744075 5.313571 6 7 8 9 10 6 H 0.000000 7 C 2.164979 0.000000 8 H 2.499996 1.089488 0.000000 9 C 3.418632 1.400629 2.154120 0.000000 10 C 3.869599 2.399729 3.384541 1.385335 0.000000 11 C 5.401847 3.794271 4.656129 2.502978 1.532411 12 H 5.897026 4.587154 5.543804 3.431600 2.188913 13 H 5.881400 4.172702 4.933522 2.859885 2.185165 14 C 4.669313 2.506271 2.697708 1.498493 2.513429 15 H 5.421417 3.296458 3.490766 2.213379 2.935694 16 H 4.773253 2.700066 2.460430 2.207407 3.429348 17 S 6.198817 4.393143 5.025864 3.107744 2.712743 18 O 5.594108 3.547117 3.842922 2.425686 2.896500 19 O 6.271203 4.785815 5.464872 3.751273 3.228199 11 12 13 14 15 11 C 0.000000 12 H 1.117950 0.000000 13 H 1.106563 1.766096 0.000000 14 C 2.886278 3.991811 2.962573 0.000000 15 H 2.920101 4.015665 2.581890 1.104598 0.000000 16 H 3.936382 5.028983 4.052853 1.096427 1.866811 17 S 1.811042 2.448697 2.440073 2.841899 3.074973 18 O 2.732955 3.737088 3.075141 1.504785 2.038913 19 O 2.689313 2.932062 3.614925 3.805658 4.317847 16 17 18 19 16 H 0.000000 17 S 3.618340 0.000000 18 O 1.959620 1.758775 0.000000 19 O 4.403278 1.454322 2.649130 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 1.506128 -1.468181 0.300198 2 1 0 1.309441 -2.517109 0.512712 3 6 0 2.737381 -1.072743 -0.234974 4 1 0 3.512002 -1.809187 -0.440795 5 6 0 2.976832 0.277982 -0.504540 6 1 0 3.936808 0.581240 -0.917452 7 6 0 1.979651 1.225882 -0.253291 8 1 0 2.159281 2.279641 -0.463787 9 6 0 0.742304 0.834319 0.273407 10 6 0 0.510871 -0.510445 0.512574 11 6 0 -0.853922 -0.917672 1.078075 12 1 0 -0.915342 -2.028828 1.184713 13 1 0 -0.987931 -0.521785 2.102671 14 6 0 -0.341360 1.853370 0.454211 15 1 0 -0.720282 1.970831 1.485111 16 1 0 -0.226165 2.777676 -0.124184 17 16 0 -2.136570 -0.294020 -0.038055 18 8 0 -1.565140 1.353792 -0.264929 19 8 0 -2.113612 -1.024196 -1.295579 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9062617 0.7810269 0.6434697 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 342.6384369758 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\fht14\Labs\Year3\Transition States\Method3\rotatedA_productopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 -0.005365 -0.004673 0.004685 Ang= -0.98 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) = -0.646303107321E-01 A.U. after 17 cycles NFock= 16 Conv=0.80D-08 -V/T= 0.9981 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 0.004254118 -0.003819078 -0.005824711 2 1 0.000719607 -0.000046883 -0.000083639 3 6 -0.002740055 -0.001980549 0.003626543 4 1 -0.000378997 -0.000747809 0.000667439 5 6 -0.001638865 0.003693841 -0.000464825 6 1 -0.000238465 0.001127935 -0.000233614 7 6 0.007052869 0.001407946 -0.001642317 8 1 0.001212788 -0.000257964 -0.000755386 9 6 0.003543949 0.020654487 -0.009628671 10 6 -0.029615980 -0.016137988 0.028401151 11 6 0.028695242 -0.004771128 -0.008437164 12 1 -0.001562234 0.006365267 -0.002662910 13 1 -0.000905344 0.000318885 -0.003306613 14 6 -0.042480010 -0.031830163 -0.013910845 15 1 0.009355441 0.004628607 -0.001278937 16 1 0.007080011 0.006644326 0.003688929 17 16 -0.000897047 0.025074846 -0.005048251 18 8 0.013713857 -0.010482023 0.016921198 19 8 0.004829115 0.000157445 -0.000027378 ------------------------------------------------------------------- Cartesian Forces: Max 0.042480010 RMS 0.011931812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029752784 RMS 0.006611098 Search for a local minimum. Step number 19 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 17 18 19 DE= -9.72D-04 DEPred=-7.01D-04 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 1.81D-01 DXNew= 1.0956D+00 5.4315D-01 Trust test= 1.39D+00 RLast= 1.81D-01 DXMaxT set to 6.51D-01 ITU= 1 1 1 1 1 1 0 -1 0 -1 0 -1 1 1 1 0 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00543 0.00799 0.00875 0.01062 0.01162 Eigenvalues --- 0.01969 0.02226 0.02299 0.02793 0.02963 Eigenvalues --- 0.03046 0.03869 0.04504 0.05171 0.05963 Eigenvalues --- 0.06719 0.08405 0.08944 0.10027 0.10419 Eigenvalues --- 0.10938 0.10964 0.11156 0.11456 0.13930 Eigenvalues --- 0.14423 0.14790 0.15180 0.16066 0.16790 Eigenvalues --- 0.23607 0.25873 0.26255 0.26593 0.27212 Eigenvalues --- 0.27393 0.27781 0.28028 0.28798 0.36395 Eigenvalues --- 0.39909 0.42646 0.46300 0.51776 0.57117 Eigenvalues --- 0.64004 0.68257 0.69572 0.82366 2.17068 Eigenvalues --- 6.17334 RFO step: Lambda=-2.04843667D-03 EMin= 5.42617450D-03 Quartic linear search produced a step of 0.69478. Iteration 1 RMS(Cart)= 0.04898780 RMS(Int)= 0.00094794 Iteration 2 RMS(Cart)= 0.00130521 RMS(Int)= 0.00019950 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00019950 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05633 -0.00012 0.00019 0.00010 0.00029 2.05662 R2 2.64478 -0.00319 -0.00375 -0.00468 -0.00843 2.63635 R3 2.64082 0.00431 0.00332 0.00295 0.00636 2.64718 R4 2.05690 0.00019 -0.00002 0.00026 0.00025 2.05714 R5 2.64188 0.00384 0.00120 0.00279 0.00389 2.64577 R6 2.05626 0.00012 -0.00021 -0.00002 -0.00024 2.05602 R7 2.64292 -0.00288 -0.00365 -0.00427 -0.00801 2.63491 R8 2.05883 0.00023 0.00035 0.00004 0.00040 2.05923 R9 2.64680 0.00610 0.00222 -0.00003 0.00220 2.64900 R10 2.61790 0.01979 -0.00509 0.00318 -0.00181 2.61610 R11 2.83174 0.00179 -0.01112 -0.01311 -0.02423 2.80751 R12 2.89584 -0.02975 -0.01174 -0.01993 -0.03167 2.86416 R13 2.11262 -0.00670 0.00168 -0.00232 -0.00064 2.11198 R14 2.09110 -0.00266 -0.00227 0.00050 -0.00177 2.08933 R15 2.08739 0.00240 0.00161 0.00068 0.00234 2.08973 R16 2.07195 0.00326 0.00170 0.00227 0.00397 2.07591 R17 2.84363 -0.02099 -0.00549 -0.02861 -0.03406 2.80957 R18 3.85299 -0.00569 0.02554 -0.04943 -0.02394 3.82904 R19 3.32360 -0.02543 0.00728 0.01094 0.01822 3.34183 R20 2.74827 -0.00029 -0.00375 -0.00201 -0.00576 2.74251 A1 2.10140 -0.00117 -0.00033 0.00044 0.00003 2.10143 A2 2.09696 0.00026 -0.00257 -0.00221 -0.00485 2.09211 A3 2.08405 0.00094 0.00288 0.00175 0.00477 2.08882 A4 2.10275 -0.00228 0.00166 0.00073 0.00240 2.10515 A5 2.09139 0.00245 -0.00123 0.00102 -0.00025 2.09115 A6 2.08903 -0.00017 -0.00043 -0.00176 -0.00218 2.08685 A7 2.08696 0.00007 -0.00006 -0.00093 -0.00094 2.08602 A8 2.09217 0.00227 -0.00170 -0.00032 -0.00214 2.09003 A9 2.10402 -0.00234 0.00176 0.00128 0.00310 2.10712 A10 2.09818 -0.00157 -0.00073 0.00126 0.00053 2.09871 A11 2.10361 0.00022 0.00280 -0.00046 0.00233 2.10594 A12 2.08140 0.00135 -0.00207 -0.00080 -0.00287 2.07853 A13 2.07588 -0.00270 -0.00077 0.00307 0.00247 2.07835 A14 2.08762 -0.00384 -0.00653 0.00735 0.00071 2.08833 A15 2.11588 0.00669 0.00752 -0.00971 -0.00231 2.11358 A16 2.11771 -0.00312 -0.00244 -0.00484 -0.00772 2.10999 A17 2.10394 -0.00108 -0.00640 0.00224 -0.00497 2.09898 A18 2.06060 0.00427 0.00820 0.00148 0.00879 2.06939 A19 1.92651 0.00331 -0.00896 0.01573 0.00672 1.93323 A20 1.93315 0.00075 -0.00324 0.00449 0.00119 1.93434 A21 1.83445 0.00071 0.00651 0.01309 0.01949 1.85394 A22 2.01861 -0.00719 -0.00631 -0.00278 -0.00958 2.00904 A23 2.01935 -0.00809 -0.00533 0.00152 -0.00434 2.01501 A24 1.88041 0.01627 0.00220 0.03455 0.03664 1.91705 A25 2.02498 0.00002 -0.00425 -0.01402 -0.01878 2.00620 A26 1.68425 -0.00061 0.00275 0.00379 0.00644 1.69069 A27 1.93235 -0.00489 -0.00044 -0.01510 -0.01554 1.91681 A28 2.11021 0.00632 -0.00185 -0.01119 -0.01320 2.09701 A29 1.88331 0.00202 -0.00681 -0.00165 -0.00827 1.87504 D1 -0.00386 0.00013 0.00567 0.00498 0.01057 0.00671 D2 3.14057 -0.00013 0.00797 0.00861 0.01643 -3.12619 D3 -3.10323 -0.00062 0.00626 0.00567 0.01193 -3.09129 D4 0.04120 -0.00088 0.00856 0.00930 0.01779 0.05899 D5 3.12091 0.00078 -0.01181 0.00098 -0.01067 3.11024 D6 0.02648 -0.00116 0.01998 0.02945 0.04904 0.07552 D7 -0.06280 0.00149 -0.01235 0.00035 -0.01191 -0.07471 D8 3.12596 -0.00045 0.01944 0.02883 0.04780 -3.10943 D9 3.13799 0.00017 -0.00102 -0.00894 -0.00989 3.12810 D10 -0.01328 0.00028 -0.00068 -0.00532 -0.00595 -0.01923 D11 -0.00079 -0.00009 0.00127 -0.00534 -0.00410 -0.00489 D12 3.13113 0.00002 0.00161 -0.00172 -0.00016 3.13097 D13 -3.13872 -0.00024 -0.00166 -0.00518 -0.00686 3.13760 D14 0.00547 0.00003 -0.00369 -0.00808 -0.01171 -0.00624 D15 -0.00690 -0.00011 -0.00133 -0.00155 -0.00290 -0.00980 D16 3.13729 0.00016 -0.00336 -0.00444 -0.00775 3.12954 D17 -0.02573 0.00043 0.00007 0.01723 0.01723 -0.00851 D18 -3.07487 -0.00174 -0.00302 0.00907 0.00592 -3.06894 D19 3.11843 0.00070 -0.00194 0.01436 0.01243 3.13086 D20 0.06930 -0.00147 -0.00503 0.00620 0.00113 0.07042 D21 0.05474 -0.00126 0.00788 -0.01351 -0.00566 0.04908 D22 -3.13288 0.00050 -0.02316 -0.04127 -0.06473 3.08557 D23 3.10233 0.00036 0.01021 -0.00425 0.00598 3.10830 D24 -0.08529 0.00212 -0.02083 -0.03202 -0.05309 -0.13839 D25 -2.12186 0.01280 0.04162 0.04554 0.08702 -2.03484 D26 0.32989 -0.00762 0.01785 0.01949 0.03750 0.36739 D27 2.19060 -0.00250 0.01996 0.04544 0.06545 2.25605 D28 1.11436 0.01110 0.03894 0.03646 0.07523 1.18959 D29 -2.71707 -0.00931 0.01518 0.01041 0.02571 -2.69137 D30 -0.85636 -0.00419 0.01729 0.03636 0.05365 -0.80271 D31 -0.08251 -0.00064 -0.03550 -0.06607 -0.10174 -0.18424 D32 1.94185 0.00268 -0.03491 -0.03786 -0.07285 1.86899 D33 3.10474 -0.00233 -0.00472 -0.03833 -0.04297 3.06176 D34 -1.15410 0.00099 -0.00413 -0.01013 -0.01409 -1.16819 D35 0.84384 0.00894 0.02100 -0.02483 -0.00386 0.83999 D36 2.93214 0.00491 0.01703 -0.01070 0.00644 2.93858 D37 -2.07170 0.00575 -0.04958 0.01709 -0.03249 -2.10419 D38 -2.63631 0.00577 -0.03878 0.00160 -0.03719 -2.67350 Item Value Threshold Converged? Maximum Force 0.029753 0.000450 NO RMS Force 0.006611 0.000300 NO Maximum Displacement 0.212766 0.001800 NO RMS Displacement 0.049031 0.001200 NO Predicted change in Energy=-1.277436D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.475733 -1.402663 0.500068 2 1 0 1.271566 -2.404625 0.872651 3 6 0 2.688175 -1.116341 -0.127862 4 1 0 3.441444 -1.891292 -0.258513 5 6 0 2.945403 0.181416 -0.585989 6 1 0 3.897615 0.402396 -1.063692 7 6 0 1.978224 1.173909 -0.432056 8 1 0 2.171320 2.187562 -0.782287 9 6 0 0.746248 0.884170 0.170690 10 6 0 0.496182 -0.406670 0.603941 11 6 0 -0.809074 -0.690761 1.320039 12 1 0 -0.912353 -1.782138 1.537492 13 1 0 -0.840826 -0.176532 2.298287 14 6 0 -0.303017 1.933678 0.239974 15 1 0 -0.584558 2.249020 1.261819 16 1 0 -0.200936 2.751938 -0.485829 17 16 0 -2.186818 -0.170673 0.283209 18 8 0 -1.589072 1.396357 -0.277524 19 8 0 -2.336189 -1.072505 -0.843994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088315 0.000000 3 C 1.395095 2.160435 0.000000 4 H 2.162921 2.500283 1.088593 0.000000 5 C 2.418420 3.408368 1.400079 2.156251 0.000000 6 H 3.401338 4.304059 2.155247 2.473340 1.087998 7 C 2.785691 3.873956 2.416983 3.400969 1.394336 8 H 3.875305 4.963523 3.407519 4.304023 2.159250 9 C 2.422858 3.403657 2.803971 3.892491 2.429550 10 C 1.400825 2.159919 2.417437 3.409179 2.785761 11 C 2.529723 2.732499 3.808974 4.690417 4.299969 12 H 2.631198 2.366222 4.022498 4.710955 4.821514 13 H 3.178589 3.385119 4.384436 5.274037 4.773123 14 C 3.789824 4.658376 4.287790 5.375861 3.782178 15 H 4.261437 5.025242 4.895676 5.971791 4.488876 16 H 4.587366 5.532077 4.841352 5.905777 4.064120 17 S 3.870285 4.159136 4.982853 5.910274 5.217200 18 O 4.222818 4.894244 4.962952 6.009584 4.704541 19 O 4.055399 4.211570 5.075333 5.864661 5.434529 6 7 8 9 10 6 H 0.000000 7 C 2.162928 0.000000 8 H 2.499220 1.089698 0.000000 9 C 3.418614 1.401791 2.153562 0.000000 10 C 3.873672 2.401659 3.384930 1.384379 0.000000 11 C 5.387958 3.783631 4.646210 2.494080 1.515651 12 H 5.888475 4.579604 5.536148 3.424661 2.178853 13 H 5.838740 4.150362 4.914459 2.858419 2.170567 14 C 4.657218 2.496584 2.689204 1.485673 2.499684 15 H 5.376606 3.254678 3.431765 2.196457 2.941681 16 H 4.759454 2.691061 2.456422 2.194706 3.413265 17 S 6.258025 4.434758 5.068523 3.119011 2.712389 18 O 5.631142 3.577565 3.875737 2.432478 2.894162 19 O 6.409674 4.881622 5.563226 3.789403 3.249951 11 12 13 14 15 11 C 0.000000 12 H 1.117612 0.000000 13 H 1.105625 1.778171 0.000000 14 C 2.882761 3.982729 2.996478 0.000000 15 H 2.948916 4.053847 2.650140 1.105836 0.000000 16 H 3.934866 5.015754 4.091052 1.098527 1.858593 17 S 1.801024 2.407137 2.423276 2.824690 3.062650 18 O 2.741654 3.722239 3.109446 1.486761 2.026243 19 O 2.675976 2.863978 3.593440 3.787600 4.305251 16 17 18 19 16 H 0.000000 17 S 3.616186 0.000000 18 O 1.951388 1.768419 0.000000 19 O 4.394764 1.451275 2.640899 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 1.515423 -1.478560 0.252583 2 1 0 1.313001 -2.530358 0.445395 3 6 0 2.756399 -1.077694 -0.242975 4 1 0 3.534369 -1.810846 -0.448609 5 6 0 3.009908 0.280550 -0.469085 6 1 0 3.983689 0.589037 -0.843686 7 6 0 2.011908 1.221647 -0.219074 8 1 0 2.201656 2.281207 -0.388691 9 6 0 0.753039 0.821224 0.249892 10 6 0 0.508015 -0.526065 0.453067 11 6 0 -0.830952 -0.940289 1.029942 12 1 0 -0.921216 -2.053789 1.061968 13 1 0 -0.933868 -0.591886 2.074179 14 6 0 -0.323120 1.831173 0.420502 15 1 0 -0.673207 1.972854 1.459846 16 1 0 -0.196897 2.757565 -0.156237 17 16 0 -2.155594 -0.277938 0.005099 18 8 0 -1.562488 1.367282 -0.257163 19 8 0 -2.215229 -0.987120 -1.259695 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9536637 0.7696763 0.6320592 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 342.5923844963 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\fht14\Labs\Year3\Transition States\Method3\rotatedA_productopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 -0.005772 -0.003409 0.003224 Ang= -0.85 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) = -0.661781676206E-01 A.U. after 17 cycles NFock= 16 Conv=0.77D-08 -V/T= 0.9981 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 0.001522026 -0.004888768 -0.005653597 2 1 0.000693029 -0.000236977 -0.000082800 3 6 -0.000380718 -0.001251142 0.002298608 4 1 -0.000328153 -0.000756099 0.000727977 5 6 -0.000048118 0.001586198 -0.000311820 6 1 -0.000127484 0.001126867 -0.000243414 7 6 0.005714493 0.003186905 -0.002821400 8 1 0.001220461 -0.000108809 -0.000779787 9 6 0.007534791 0.013923333 -0.010951225 10 6 -0.018228665 -0.015524576 0.027852539 11 6 0.020084574 -0.007277101 -0.007204146 12 1 0.000347936 0.004905416 0.000287926 13 1 -0.000428508 0.000059444 -0.001527176 14 6 -0.043538918 -0.018598019 -0.008387420 15 1 0.009035193 0.004785833 -0.000458617 16 1 0.006930898 0.006757432 0.002719479 17 16 -0.003448965 0.029914333 -0.007401647 18 8 0.009574974 -0.015607400 0.014867792 19 8 0.003871153 -0.001996868 -0.002931272 ------------------------------------------------------------------- Cartesian Forces: Max 0.043538918 RMS 0.010630621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.029390970 RMS 0.008179474 Search for a local minimum. Step number 20 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 17 18 19 20 DE= -1.55D-03 DEPred=-1.28D-03 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 2.52D-01 DXNew= 1.0956D+00 7.5503D-01 Trust test= 1.21D+00 RLast= 2.52D-01 DXMaxT set to 7.55D-01 ITU= 1 1 1 1 1 1 1 0 -1 0 -1 0 -1 1 1 1 0 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00449 0.00826 0.00877 0.01106 0.01281 Eigenvalues --- 0.01951 0.02230 0.02299 0.02797 0.03008 Eigenvalues --- 0.03150 0.04058 0.04609 0.05154 0.06044 Eigenvalues --- 0.06662 0.08287 0.08925 0.10137 0.10386 Eigenvalues --- 0.10937 0.10963 0.11152 0.11413 0.13944 Eigenvalues --- 0.14783 0.15003 0.15252 0.16594 0.16780 Eigenvalues --- 0.23872 0.25713 0.26252 0.26569 0.26857 Eigenvalues --- 0.27326 0.27787 0.28027 0.29009 0.36615 Eigenvalues --- 0.39876 0.42547 0.46282 0.50504 0.55869 Eigenvalues --- 0.63979 0.68164 0.69676 0.81650 1.75846 Eigenvalues --- 6.17264 RFO step: Lambda=-2.87001664D-03 EMin= 4.49173390D-03 Quartic linear search produced a step of 0.38264. Iteration 1 RMS(Cart)= 0.08858283 RMS(Int)= 0.00322059 Iteration 2 RMS(Cart)= 0.00519437 RMS(Int)= 0.00032166 Iteration 3 RMS(Cart)= 0.00001560 RMS(Int)= 0.00032158 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05662 0.00006 0.00011 0.00068 0.00079 2.05741 R2 2.63635 -0.00146 -0.00323 -0.00473 -0.00796 2.62839 R3 2.64718 0.00493 0.00243 0.00713 0.00961 2.65678 R4 2.05714 0.00022 0.00009 0.00012 0.00022 2.05736 R5 2.64577 0.00231 0.00149 0.00240 0.00384 2.64960 R6 2.05602 0.00022 -0.00009 0.00005 -0.00004 2.05598 R7 2.63491 -0.00063 -0.00306 -0.00420 -0.00732 2.62760 R8 2.05923 0.00037 0.00015 0.00056 0.00071 2.05994 R9 2.64900 0.00801 0.00084 0.00852 0.00936 2.65836 R10 2.61610 0.02561 -0.00069 0.00098 0.00034 2.61643 R11 2.80751 0.01605 -0.00927 -0.00383 -0.01310 2.79442 R12 2.86416 -0.02078 -0.01212 -0.01804 -0.03016 2.83401 R13 2.11198 -0.00477 -0.00024 0.00075 0.00051 2.11249 R14 2.08933 -0.00131 -0.00068 -0.00087 -0.00155 2.08778 R15 2.08973 0.00299 0.00090 0.00467 0.00577 2.09550 R16 2.07591 0.00388 0.00152 0.00567 0.00719 2.08310 R17 2.80957 -0.01279 -0.01303 -0.04256 -0.05560 2.75397 R18 3.82904 -0.00376 -0.00916 0.01202 0.00275 3.83179 R19 3.34183 -0.02816 0.00697 0.00183 0.00880 3.35063 R20 2.74251 0.00312 -0.00220 0.00161 -0.00059 2.74192 A1 2.10143 -0.00183 0.00001 -0.00156 -0.00158 2.09984 A2 2.09211 -0.00038 -0.00185 -0.00386 -0.00574 2.08637 A3 2.08882 0.00225 0.00183 0.00554 0.00742 2.09625 A4 2.10515 -0.00203 0.00092 0.00119 0.00212 2.10727 A5 2.09115 0.00195 -0.00009 -0.00208 -0.00220 2.08895 A6 2.08685 0.00008 -0.00083 0.00090 0.00008 2.08693 A7 2.08602 -0.00006 -0.00036 0.00068 0.00036 2.08638 A8 2.09003 0.00247 -0.00082 -0.00083 -0.00173 2.08830 A9 2.10712 -0.00240 0.00119 0.00012 0.00134 2.10846 A10 2.09871 -0.00262 0.00020 -0.00304 -0.00282 2.09589 A11 2.10594 0.00240 0.00089 0.00516 0.00602 2.11196 A12 2.07853 0.00022 -0.00110 -0.00212 -0.00320 2.07533 A13 2.07835 -0.00611 0.00095 -0.00462 -0.00362 2.07473 A14 2.08833 -0.01395 0.00027 -0.01812 -0.01788 2.07045 A15 2.11358 0.02026 -0.00088 0.02179 0.02084 2.13442 A16 2.10999 -0.00285 -0.00295 -0.00252 -0.00570 2.10429 A17 2.09898 -0.00711 -0.00190 -0.01587 -0.01813 2.08085 A18 2.06939 0.01003 0.00336 0.01743 0.02032 2.08972 A19 1.93323 0.00115 0.00257 -0.01638 -0.01392 1.91931 A20 1.93434 0.00001 0.00046 -0.01587 -0.01553 1.91881 A21 1.85394 -0.00044 0.00746 -0.00448 0.00275 1.85669 A22 2.00904 -0.00896 -0.00366 -0.01882 -0.02361 1.98543 A23 2.01501 -0.01118 -0.00166 -0.01980 -0.02261 1.99240 A24 1.91705 0.02939 0.01402 0.00570 0.01981 1.93686 A25 2.00620 0.00215 -0.00719 -0.00853 -0.01736 1.98884 A26 1.69069 -0.00797 0.00246 0.03104 0.03360 1.72429 A27 1.91681 -0.00445 -0.00595 -0.00820 -0.01414 1.90267 A28 2.09701 0.01816 -0.00505 0.01722 0.01184 2.10884 A29 1.87504 0.01162 -0.00316 -0.01416 -0.01683 1.85821 D1 0.00671 0.00034 0.00404 0.00590 0.00987 0.01658 D2 -3.12619 0.00049 0.00629 0.00326 0.00941 -3.11678 D3 -3.09129 -0.00085 0.00457 0.00264 0.00720 -3.08409 D4 0.05899 -0.00070 0.00681 0.00000 0.00674 0.06573 D5 3.11024 0.00098 -0.00408 0.01022 0.00631 3.11655 D6 0.07552 -0.00042 0.01876 0.01978 0.03816 0.11368 D7 -0.07471 0.00213 -0.00456 0.01351 0.00906 -0.06565 D8 -3.10943 0.00073 0.01829 0.02308 0.04091 -3.06852 D9 3.12810 -0.00018 -0.00378 -0.00308 -0.00682 3.12128 D10 -0.01923 -0.00007 -0.00228 -0.00798 -0.01022 -0.02945 D11 -0.00489 -0.00002 -0.00157 -0.00569 -0.00729 -0.01218 D12 3.13097 0.00009 -0.00006 -0.01059 -0.01069 3.12027 D13 3.13760 -0.00024 -0.00262 0.00499 0.00233 3.13994 D14 -0.00624 -0.00020 -0.00448 0.00292 -0.00152 -0.00776 D15 -0.00980 -0.00012 -0.00111 0.00002 -0.00112 -0.01092 D16 3.12954 -0.00008 -0.00296 -0.00204 -0.00497 3.12457 D17 -0.00851 0.00143 0.00659 0.01028 0.01686 0.00835 D18 -3.06894 -0.00233 0.00227 0.02241 0.02449 -3.04445 D19 3.13086 0.00147 0.00475 0.00824 0.01305 -3.13928 D20 0.07042 -0.00229 0.00043 0.02037 0.02068 0.09110 D21 0.04908 -0.00252 -0.00217 -0.01880 -0.02091 0.02817 D22 3.08557 -0.00215 -0.02477 -0.03018 -0.05524 3.03033 D23 3.10830 -0.00037 0.00229 -0.03305 -0.03075 3.07756 D24 -0.13839 0.00000 -0.02031 -0.04443 -0.06508 -0.20347 D25 -2.03484 0.01105 0.03330 0.06246 0.09516 -1.93968 D26 0.36739 -0.00995 0.01435 0.00135 0.01632 0.38371 D27 2.25605 -0.00754 0.02504 0.03246 0.05751 2.31356 D28 1.18959 0.00851 0.02878 0.07615 0.10431 1.29390 D29 -2.69137 -0.01249 0.00984 0.01504 0.02547 -2.66589 D30 -0.80271 -0.01008 0.02053 0.04614 0.06667 -0.73604 D31 -0.18424 0.00118 -0.03893 -0.02287 -0.06197 -0.24622 D32 1.86899 0.00136 -0.02788 -0.04867 -0.07653 1.79246 D33 3.06176 0.00056 -0.01644 -0.01238 -0.02884 3.03293 D34 -1.16819 0.00073 -0.00539 -0.03818 -0.04339 -1.21158 D35 0.83999 0.01217 -0.00148 0.06372 0.06223 0.90221 D36 2.93858 0.00604 0.00246 0.05870 0.06125 2.99983 D37 -2.10419 0.00614 -0.01243 -0.12305 -0.13600 -2.24019 D38 -2.67350 0.00392 -0.01423 -0.10373 -0.11744 -2.79094 Item Value Threshold Converged? Maximum Force 0.029391 0.000450 NO RMS Force 0.008179 0.000300 NO Maximum Displacement 0.489136 0.001800 NO RMS Displacement 0.089796 0.001200 NO Predicted change in Energy=-1.646341D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.489174 -1.405558 0.481631 2 1 0 1.286365 -2.413829 0.838839 3 6 0 2.711398 -1.102680 -0.109126 4 1 0 3.473368 -1.869856 -0.236110 5 6 0 2.970066 0.207115 -0.537426 6 1 0 3.934048 0.445631 -0.981882 7 6 0 1.988708 1.182442 -0.399342 8 1 0 2.182776 2.203344 -0.728514 9 6 0 0.733593 0.874029 0.156087 10 6 0 0.488832 -0.422249 0.576505 11 6 0 -0.785078 -0.741243 1.300713 12 1 0 -0.866126 -1.844335 1.462807 13 1 0 -0.774019 -0.278875 2.304051 14 6 0 -0.313442 1.918215 0.164310 15 1 0 -0.558287 2.297356 1.177197 16 1 0 -0.165415 2.711397 -0.586743 17 16 0 -2.269498 -0.093487 0.371426 18 8 0 -1.582366 1.388371 -0.318318 19 8 0 -2.595029 -1.009540 -0.705684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088733 0.000000 3 C 1.390885 2.156031 0.000000 4 H 2.160498 2.496879 1.088707 0.000000 5 C 2.415002 3.405628 1.402110 2.158220 0.000000 6 H 3.397967 4.301368 2.157277 2.475861 1.087976 7 C 2.779099 3.867757 2.414185 3.398144 1.390465 8 H 3.869071 4.957665 3.404831 4.301052 2.154361 9 C 2.423509 3.403193 2.808812 3.897319 2.434655 10 C 1.405909 2.161312 2.423402 3.415167 2.791678 11 C 2.506876 2.702175 3.787298 4.665829 4.287102 12 H 2.588951 2.312331 3.977398 4.660276 4.788083 13 H 3.116516 3.309087 4.318589 5.198456 4.725288 14 C 3.794415 4.667010 4.283717 5.371197 3.768517 15 H 4.288062 5.070749 4.889346 5.968026 4.445032 16 H 4.563815 5.514336 4.801183 5.861021 4.013116 17 S 3.982623 4.271606 5.104774 6.041944 5.326293 18 O 4.228512 4.901567 4.968451 6.015251 4.708291 19 O 4.271681 4.407130 5.340667 6.147039 5.699021 6 7 8 9 10 6 H 0.000000 7 C 2.160229 0.000000 8 H 2.494133 1.090072 0.000000 9 C 3.423654 1.406745 2.156322 0.000000 10 C 3.879601 2.403527 3.386187 1.384557 0.000000 11 C 5.374854 3.779502 4.647204 2.495122 1.499693 12 H 5.853385 4.558404 5.520995 3.414106 2.154940 13 H 5.786896 4.132365 4.909226 2.866328 2.144706 14 C 4.639335 2.481726 2.666372 1.478741 2.508251 15 H 5.317102 3.196199 3.339760 2.176575 2.975490 16 H 4.700577 2.648220 2.406703 2.176220 3.406013 17 S 6.372289 4.511584 5.129136 3.162438 2.785412 18 O 5.635591 3.577924 3.874111 2.419354 2.892907 19 O 6.694972 5.090115 5.757652 3.920485 3.391034 11 12 13 14 15 11 C 0.000000 12 H 1.117880 0.000000 13 H 1.104805 1.779562 0.000000 14 C 2.930284 4.018499 3.101262 0.000000 15 H 3.049553 4.162924 2.820161 1.108890 0.000000 16 H 3.983365 5.044437 4.203429 1.102329 1.853985 17 S 1.867261 2.495202 2.450687 2.813538 3.048547 18 O 2.791448 3.759760 3.210912 1.457336 2.027696 19 O 2.715425 2.896263 3.592833 3.812384 4.316146 16 17 18 19 16 H 0.000000 17 S 3.634918 0.000000 18 O 1.957089 1.773077 0.000000 19 O 4.445508 1.450961 2.631638 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 1.559779 -1.498278 0.161783 2 1 0 1.358262 -2.559179 0.300420 3 6 0 2.808605 -1.072610 -0.278447 4 1 0 3.593907 -1.792004 -0.504402 5 6 0 3.063430 0.298457 -0.423889 6 1 0 4.047093 0.629589 -0.750158 7 6 0 2.053858 1.217518 -0.160289 8 1 0 2.244663 2.285182 -0.269576 9 6 0 0.774487 0.793064 0.242178 10 6 0 0.533715 -0.563059 0.383452 11 6 0 -0.774451 -1.031368 0.947782 12 1 0 -0.840457 -2.145513 0.884706 13 1 0 -0.834876 -0.775932 2.020953 14 6 0 -0.294262 1.804589 0.388017 15 1 0 -0.608767 1.973996 1.437791 16 1 0 -0.118606 2.731786 -0.181702 17 16 0 -2.213688 -0.227888 0.070468 18 8 0 -1.519242 1.367711 -0.269548 19 8 0 -2.452405 -0.916660 -1.184082 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0185884 0.7388651 0.6061892 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 341.2643595614 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\fht14\Labs\Year3\Transition States\Method3\rotatedA_productopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999866 -0.013523 -0.007721 0.004971 Ang= -1.87 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) = -0.665236904978E-01 A.U. after 18 cycles NFock= 17 Conv=0.58D-08 -V/T= 0.9981 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 -0.000000927 -0.004725362 -0.005182492 2 1 0.000652556 -0.000246604 -0.000106588 3 6 0.000948778 -0.000648820 0.001298244 4 1 -0.000230788 -0.000576254 0.000838019 5 6 0.000853757 0.000260265 -0.000429043 6 1 -0.000049483 0.000992225 -0.000082828 7 6 0.003510908 0.003787346 -0.002449133 8 1 0.001084749 -0.000097673 -0.000687532 9 6 0.014872358 0.006910299 -0.013127438 10 6 -0.012053411 -0.013087335 0.022651548 11 6 -0.000568244 0.000117882 -0.011498496 12 1 -0.004408754 0.007205762 -0.001569661 13 1 -0.001859121 -0.000212274 -0.001175851 14 6 -0.035405766 -0.009884841 0.000943440 15 1 0.007078704 0.004547207 -0.001036817 16 1 0.003888633 0.005760822 0.001825906 17 16 0.021953511 0.017994302 0.000446512 18 8 -0.002879164 -0.017027245 0.011049115 19 8 0.002611703 -0.001069701 -0.001706905 ------------------------------------------------------------------- Cartesian Forces: Max 0.035405766 RMS 0.008670445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050162959 RMS 0.011724795 Search for a local minimum. Step number 21 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 19 20 21 DE= -3.46D-04 DEPred=-1.65D-03 R= 2.10D-01 Trust test= 2.10D-01 RLast= 3.24D-01 DXMaxT set to 7.55D-01 ITU= 0 1 1 1 1 1 1 1 0 -1 0 -1 0 -1 1 1 1 0 -1 0 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00766 0.00815 0.00865 0.01114 0.01198 Eigenvalues --- 0.02217 0.02285 0.02383 0.02798 0.03001 Eigenvalues --- 0.03304 0.04080 0.04555 0.05245 0.05893 Eigenvalues --- 0.06549 0.08314 0.09044 0.10102 0.10413 Eigenvalues --- 0.10937 0.10978 0.11149 0.11359 0.13669 Eigenvalues --- 0.14743 0.14799 0.15412 0.16532 0.17593 Eigenvalues --- 0.23407 0.25000 0.26148 0.26271 0.26625 Eigenvalues --- 0.27325 0.27809 0.28020 0.28119 0.33505 Eigenvalues --- 0.39857 0.41976 0.43315 0.48242 0.53720 Eigenvalues --- 0.63986 0.67301 0.69658 0.90472 1.45511 Eigenvalues --- 8.46096 RFO step: Lambda=-4.69980706D-03 EMin= 7.66108856D-03 Quartic linear search produced a step of -0.41730. Iteration 1 RMS(Cart)= 0.04912513 RMS(Int)= 0.00220133 Iteration 2 RMS(Cart)= 0.00339548 RMS(Int)= 0.00026543 Iteration 3 RMS(Cart)= 0.00001278 RMS(Int)= 0.00026534 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026534 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05741 0.00007 -0.00033 0.00059 0.00026 2.05766 R2 2.62839 0.00454 0.00332 -0.01352 -0.01027 2.61812 R3 2.65678 0.00242 -0.00401 0.01344 0.00944 2.66622 R4 2.05736 0.00015 -0.00009 0.00070 0.00061 2.05797 R5 2.64960 0.00812 -0.00160 0.00596 0.00427 2.65388 R6 2.05598 0.00021 0.00002 -0.00039 -0.00037 2.05561 R7 2.62760 0.00273 0.00305 -0.01199 -0.00894 2.61866 R8 2.05994 0.00031 -0.00030 0.00060 0.00031 2.06025 R9 2.65836 0.00234 -0.00391 0.00454 0.00071 2.65907 R10 2.61643 0.00798 -0.00014 0.00440 0.00435 2.62079 R11 2.79442 0.00224 0.00547 -0.03080 -0.02533 2.76908 R12 2.83401 -0.00258 0.01258 -0.06209 -0.04951 2.78450 R13 2.11249 -0.00702 -0.00021 -0.00471 -0.00492 2.10757 R14 2.08778 -0.00118 0.00065 -0.00749 -0.00685 2.08093 R15 2.09550 -0.00566 -0.00241 0.00500 0.00286 2.09836 R16 2.08310 0.00342 -0.00300 0.01122 0.00822 2.09132 R17 2.75397 -0.02550 0.02320 -0.05877 -0.03561 2.71836 R18 3.83179 0.00502 -0.00115 0.00144 0.00018 3.83197 R19 3.35063 -0.02416 -0.00367 -0.01329 -0.01696 3.33367 R20 2.74192 0.00136 0.00025 -0.00709 -0.00684 2.73508 A1 2.09984 0.00133 0.00066 -0.00219 -0.00153 2.09831 A2 2.08637 0.00291 0.00239 -0.00832 -0.00593 2.08044 A3 2.09625 -0.00424 -0.00310 0.01064 0.00755 2.10380 A4 2.10727 -0.00303 -0.00088 0.00116 0.00031 2.10758 A5 2.08895 0.00426 0.00092 0.00118 0.00202 2.09097 A6 2.08693 -0.00121 -0.00003 -0.00232 -0.00232 2.08462 A7 2.08638 -0.00005 -0.00015 0.00051 0.00036 2.08674 A8 2.08830 0.00208 0.00072 -0.00321 -0.00249 2.08581 A9 2.10846 -0.00203 -0.00056 0.00269 0.00214 2.11060 A10 2.09589 0.00312 0.00118 -0.00027 0.00082 2.09671 A11 2.11196 -0.00875 -0.00251 0.00193 -0.00042 2.11154 A12 2.07533 0.00564 0.00134 -0.00165 -0.00040 2.07493 A13 2.07473 0.00957 0.00151 0.00821 0.00939 2.08412 A14 2.07045 0.03381 0.00746 0.00321 0.00995 2.08040 A15 2.13442 -0.04350 -0.00870 -0.00659 -0.01604 2.11837 A16 2.10429 -0.00279 0.00238 -0.01919 -0.01665 2.08764 A17 2.08085 0.02084 0.00757 -0.00741 0.00000 2.08085 A18 2.08972 -0.01720 -0.00848 0.02141 0.01276 2.10247 A19 1.91931 0.00806 0.00581 0.00198 0.00759 1.92690 A20 1.91881 0.00264 0.00648 0.01457 0.02085 1.93967 A21 1.85669 -0.00123 -0.00115 0.02554 0.02401 1.88070 A22 1.98543 0.00375 0.00985 -0.02916 -0.01950 1.96593 A23 1.99240 0.01170 0.00944 -0.01396 -0.00529 1.98711 A24 1.93686 -0.05016 -0.00827 0.03764 0.02923 1.96609 A25 1.98884 -0.01070 0.00724 -0.05206 -0.04522 1.94362 A26 1.72429 0.02409 -0.01402 0.04746 0.03306 1.75735 A27 1.90267 -0.00355 0.00590 -0.00279 0.00311 1.90578 A28 2.10884 -0.03519 -0.00494 -0.00219 -0.00749 2.10135 A29 1.85821 -0.02444 0.00702 0.03491 0.04255 1.90075 D1 0.01658 -0.00074 -0.00412 0.01071 0.00658 0.02317 D2 -3.11678 -0.00229 -0.00393 0.00817 0.00429 -3.11249 D3 -3.08409 -0.00094 -0.00301 0.00715 0.00422 -3.07987 D4 0.06573 -0.00249 -0.00281 0.00461 0.00193 0.06765 D5 3.11655 0.00127 -0.00263 -0.01500 -0.01754 3.09900 D6 0.11368 -0.00438 -0.01592 0.02624 0.01026 0.12394 D7 -0.06565 0.00144 -0.00378 -0.01133 -0.01510 -0.08075 D8 -3.06852 -0.00422 -0.01707 0.02991 0.01269 -3.05582 D9 3.12128 0.00138 0.00285 0.00367 0.00642 3.12771 D10 -0.02945 0.00092 0.00427 0.00318 0.00750 -0.02195 D11 -0.01218 -0.00015 0.00304 0.00114 0.00415 -0.00803 D12 3.12027 -0.00060 0.00446 0.00065 0.00522 3.12549 D13 3.13994 0.00054 -0.00097 -0.00335 -0.00457 3.13536 D14 -0.00776 0.00182 0.00063 -0.00343 -0.00297 -0.01073 D15 -0.01092 0.00009 0.00047 -0.00385 -0.00349 -0.01441 D16 3.12457 0.00137 0.00207 -0.00394 -0.00189 3.12268 D17 0.00835 -0.00308 -0.00703 -0.00384 -0.01081 -0.00246 D18 -3.04445 0.00070 -0.01022 -0.06319 -0.07399 -3.11844 D19 -3.13928 -0.00182 -0.00545 -0.00392 -0.00922 3.13468 D20 0.09110 0.00196 -0.00863 -0.06327 -0.07240 0.01871 D21 0.02817 0.00156 0.00873 0.01074 0.01933 0.04750 D22 3.03033 0.01025 0.02305 -0.03302 -0.00987 3.02047 D23 3.07756 0.00188 0.01283 0.07294 0.08534 -3.12029 D24 -0.20347 0.01058 0.02716 0.02918 0.05615 -0.14732 D25 -1.93968 0.00515 -0.03971 0.14358 0.10348 -1.83620 D26 0.38371 0.00493 -0.00681 0.02131 0.01445 0.39816 D27 2.31356 0.01029 -0.02400 0.09549 0.07154 2.38510 D28 1.29390 0.00605 -0.04353 0.08128 0.03762 1.33152 D29 -2.66589 0.00582 -0.01063 -0.04099 -0.05141 -2.71730 D30 -0.73604 0.01118 -0.02782 0.03319 0.00568 -0.73036 D31 -0.24622 0.00009 0.02586 -0.11713 -0.09147 -0.33769 D32 1.79246 0.00490 0.03194 -0.07629 -0.04425 1.74821 D33 3.03293 -0.00664 0.01203 -0.07298 -0.06105 2.97188 D34 -1.21158 -0.00183 0.01811 -0.03214 -0.01383 -1.22541 D35 0.90221 -0.01495 -0.02597 -0.07263 -0.09887 0.80334 D36 2.99983 -0.00887 -0.02556 -0.04815 -0.07335 2.92648 D37 -2.24019 -0.00088 0.05675 0.04229 0.09823 -2.14196 D38 -2.79094 0.00792 0.04901 0.02291 0.07274 -2.71820 Item Value Threshold Converged? Maximum Force 0.050163 0.000450 NO RMS Force 0.011725 0.000300 NO Maximum Displacement 0.176910 0.001800 NO RMS Displacement 0.048660 0.001200 NO Predicted change in Energy=-3.174954D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.488093 -1.396729 0.497709 2 1 0 1.296495 -2.396855 0.883293 3 6 0 2.711341 -1.093677 -0.077874 4 1 0 3.486144 -1.853204 -0.171633 5 6 0 2.961611 0.208455 -0.540555 6 1 0 3.928071 0.445364 -0.979984 7 6 0 1.969966 1.171097 -0.439485 8 1 0 2.155267 2.186642 -0.790120 9 6 0 0.711632 0.860063 0.108091 10 6 0 0.461311 -0.430481 0.549923 11 6 0 -0.788133 -0.746346 1.264277 12 1 0 -0.898143 -1.849478 1.386096 13 1 0 -0.796167 -0.295107 2.268728 14 6 0 -0.318275 1.900616 0.169334 15 1 0 -0.464961 2.296911 1.196188 16 1 0 -0.171890 2.718746 -0.561401 17 16 0 -2.227754 -0.111798 0.400754 18 8 0 -1.615538 1.419883 -0.224701 19 8 0 -2.540006 -0.987854 -0.708220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088869 0.000000 3 C 1.385450 2.150326 0.000000 4 H 2.156060 2.490579 1.089032 0.000000 5 C 2.413683 3.404055 1.404371 2.159091 0.000000 6 H 3.395641 4.298279 2.159371 2.476317 1.087781 7 C 2.775656 3.864400 2.410312 3.393661 1.385733 8 H 3.865769 4.954416 3.402500 4.298152 2.150743 9 C 2.418224 3.398605 2.801878 3.890755 2.430584 10 C 1.410902 2.162243 2.428290 3.419707 2.801586 11 C 2.488339 2.686076 3.764084 4.642888 4.269619 12 H 2.586182 2.317082 3.967722 4.652795 4.779621 13 H 3.093206 3.273532 4.294981 5.169256 4.718744 14 C 3.774027 4.646016 4.266787 5.355466 3.758324 15 H 4.236186 5.023153 4.817490 5.891147 4.372564 16 H 4.562280 5.514768 4.804309 5.868207 4.015074 17 S 3.932934 4.227843 5.058441 6.000728 5.283761 18 O 4.252965 4.926974 5.006139 6.061606 4.745273 19 O 4.224574 4.385993 5.290102 6.111566 5.632678 6 7 8 9 10 6 H 0.000000 7 C 2.157082 0.000000 8 H 2.492174 1.090235 0.000000 9 C 3.420725 1.407119 2.156543 0.000000 10 C 3.889235 2.412472 3.393307 1.386860 0.000000 11 C 5.357188 3.766497 4.635361 2.483267 1.473493 12 H 5.844397 4.547820 5.509037 3.400924 2.135615 13 H 5.781077 4.139524 4.922051 2.876844 2.133979 14 C 4.633588 2.477681 2.668478 1.465335 2.487290 15 H 5.240484 3.141934 3.289859 2.152407 2.952000 16 H 4.706714 2.645302 2.398146 2.164147 3.399061 17 S 6.333328 4.469079 5.090371 3.109687 2.711988 18 O 5.679062 3.600536 3.889292 2.416582 2.887419 19 O 6.630535 5.007308 5.668309 3.828095 3.301741 11 12 13 14 15 11 C 0.000000 12 H 1.115277 0.000000 13 H 1.101183 1.790393 0.000000 14 C 2.902770 3.984967 3.075229 0.000000 15 H 3.061126 4.173279 2.824641 1.110403 0.000000 16 H 3.964810 5.018851 4.181228 1.106680 1.831107 17 S 1.794667 2.399645 2.360587 2.783788 3.089019 18 O 2.755758 3.714572 3.135243 1.438492 2.027790 19 O 2.649175 2.797190 3.518962 3.748260 4.326923 16 17 18 19 16 H 0.000000 17 S 3.628264 0.000000 18 O 1.970922 1.764100 0.000000 19 O 4.400957 1.447342 2.624049 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 1.557027 -1.486019 0.183900 2 1 0 1.366673 -2.545146 0.350184 3 6 0 2.807996 -1.059000 -0.231071 4 1 0 3.607588 -1.774732 -0.416462 5 6 0 3.053966 0.312161 -0.409046 6 1 0 4.041353 0.644024 -0.722418 7 6 0 2.032137 1.222695 -0.192141 8 1 0 2.213416 2.289921 -0.321671 9 6 0 0.748297 0.792952 0.191346 10 6 0 0.503383 -0.562718 0.351215 11 6 0 -0.782813 -1.030154 0.897462 12 1 0 -0.871064 -2.136867 0.791442 13 1 0 -0.871369 -0.787215 1.967855 14 6 0 -0.311081 1.787244 0.381894 15 1 0 -0.537960 1.970094 1.453382 16 1 0 -0.137416 2.735868 -0.160963 17 16 0 -2.176906 -0.255690 0.074333 18 8 0 -1.565074 1.377416 -0.191519 19 8 0 -2.389203 -0.898399 -1.204985 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0444650 0.7524923 0.6146016 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 342.7392513042 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\fht14\Labs\Year3\Transition States\Method3\rotatedA_productopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.002375 0.001661 -0.002991 Ang= -0.48 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) = -0.682717741804E-01 A.U. after 17 cycles NFock= 16 Conv=0.41D-08 -V/T= 0.9980 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 -0.004451372 -0.005891210 -0.004243710 2 1 0.000532656 -0.000536441 -0.000100663 3 6 0.004326975 0.000378618 -0.000817030 4 1 -0.000035543 -0.000444609 0.000978817 5 6 0.002648771 -0.002702387 -0.000922303 6 1 0.000215105 0.000869712 -0.000032507 7 6 0.001390017 0.005651437 -0.003153216 8 1 0.000920471 0.000133457 -0.000527382 9 6 0.019060922 -0.002359677 -0.010224506 10 6 0.012291596 -0.009128775 0.015270502 11 6 -0.001906187 -0.007874851 0.001385771 12 1 -0.001349664 0.001928867 0.002641763 13 1 0.001952693 -0.000698156 0.005200821 14 6 -0.030414796 0.007450131 0.002633123 15 1 0.004462209 0.003476805 -0.000069829 16 1 0.001885364 0.003738133 0.000517005 17 16 -0.006278488 0.027680633 -0.008583469 18 8 -0.005812084 -0.017596013 0.007159268 19 8 0.000561355 -0.004075673 -0.007112455 ------------------------------------------------------------------- Cartesian Forces: Max 0.030414796 RMS 0.007931706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.045807073 RMS 0.010784344 Search for a local minimum. Step number 22 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 20 21 22 DE= -1.75D-03 DEPred=-3.17D-03 R= 5.51D-01 TightC=F SS= 1.41D+00 RLast= 3.18D-01 DXNew= 1.2698D+00 9.5276D-01 Trust test= 5.51D-01 RLast= 3.18D-01 DXMaxT set to 9.53D-01 ITU= 1 0 1 1 1 1 1 1 1 0 -1 0 -1 0 -1 1 1 1 0 -1 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00751 0.00865 0.00935 0.01124 0.01253 Eigenvalues --- 0.02214 0.02281 0.02377 0.02794 0.03011 Eigenvalues --- 0.03326 0.04085 0.04670 0.04993 0.06084 Eigenvalues --- 0.06537 0.08235 0.09057 0.10135 0.10433 Eigenvalues --- 0.10937 0.10989 0.11157 0.11679 0.13724 Eigenvalues --- 0.14783 0.14903 0.15368 0.16722 0.17921 Eigenvalues --- 0.23823 0.25981 0.26253 0.26591 0.27121 Eigenvalues --- 0.27334 0.27806 0.28029 0.30067 0.33204 Eigenvalues --- 0.39760 0.40498 0.42797 0.50330 0.53941 Eigenvalues --- 0.64002 0.67057 0.69638 0.89866 1.18840 Eigenvalues --- 9.67715 RFO step: Lambda=-2.68093156D-03 EMin= 7.51026443D-03 Quartic linear search produced a step of -0.28591. Iteration 1 RMS(Cart)= 0.01680756 RMS(Int)= 0.00020720 Iteration 2 RMS(Cart)= 0.00034398 RMS(Int)= 0.00009620 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00009620 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05766 0.00036 -0.00007 -0.00008 -0.00015 2.05751 R2 2.61812 0.00316 0.00294 0.00080 0.00374 2.62186 R3 2.66622 0.00380 -0.00270 0.00064 -0.00204 2.66418 R4 2.05797 0.00020 -0.00018 0.00013 -0.00004 2.05793 R5 2.65388 0.00062 -0.00122 0.00033 -0.00090 2.65298 R6 2.05561 0.00039 0.00011 0.00032 0.00043 2.05604 R7 2.61866 0.00452 0.00256 0.00136 0.00391 2.62256 R8 2.06025 0.00045 -0.00009 0.00002 -0.00007 2.06018 R9 2.65907 0.00782 -0.00020 -0.00026 -0.00047 2.65860 R10 2.62079 0.02451 -0.00124 0.00678 0.00554 2.62633 R11 2.76908 0.03947 0.00724 0.01006 0.01731 2.78639 R12 2.78450 0.00700 0.01416 -0.00534 0.00881 2.79331 R13 2.10757 -0.00149 0.00141 -0.00788 -0.00648 2.10109 R14 2.08093 0.00444 0.00196 0.00257 0.00453 2.08546 R15 2.09836 0.00242 -0.00082 -0.00070 -0.00159 2.09677 R16 2.09132 0.00267 -0.00235 0.00425 0.00190 2.09322 R17 2.71836 0.00914 0.01018 -0.00283 0.00739 2.72575 R18 3.83197 0.00012 -0.00005 0.01852 0.01848 3.85045 R19 3.33367 -0.02408 0.00485 -0.02929 -0.02444 3.30922 R20 2.73508 0.00780 0.00196 0.00224 0.00420 2.73928 A1 2.09831 -0.00149 0.00044 -0.00070 -0.00027 2.09804 A2 2.08044 -0.00022 0.00170 0.00153 0.00322 2.08366 A3 2.10380 0.00179 -0.00216 -0.00055 -0.00271 2.10108 A4 2.10758 -0.00106 -0.00009 -0.00227 -0.00235 2.10523 A5 2.09097 0.00059 -0.00058 0.00047 -0.00013 2.09084 A6 2.08462 0.00046 0.00066 0.00182 0.00249 2.08711 A7 2.08674 -0.00038 -0.00010 0.00152 0.00144 2.08818 A8 2.08581 0.00233 0.00071 0.00197 0.00264 2.08845 A9 2.11060 -0.00195 -0.00061 -0.00349 -0.00408 2.10652 A10 2.09671 -0.00281 -0.00024 -0.00245 -0.00267 2.09404 A11 2.11154 0.00363 0.00012 -0.00075 -0.00067 2.11087 A12 2.07493 -0.00082 0.00011 0.00320 0.00334 2.07827 A13 2.08412 -0.00865 -0.00269 -0.00093 -0.00355 2.08057 A14 2.08040 -0.01870 -0.00284 0.00642 0.00366 2.08405 A15 2.11837 0.02740 0.00459 -0.00564 -0.00095 2.11742 A16 2.08764 0.00049 0.00476 0.00138 0.00583 2.09347 A17 2.08085 -0.00860 0.00000 0.00194 0.00162 2.08247 A18 2.10247 0.00799 -0.00365 0.00257 -0.00139 2.10108 A19 1.92690 0.00418 -0.00217 0.01298 0.01090 1.93780 A20 1.93967 -0.00279 -0.00596 -0.00839 -0.01426 1.92540 A21 1.88070 -0.00288 -0.00686 0.00305 -0.00365 1.87705 A22 1.96593 -0.00853 0.00557 -0.01243 -0.00685 1.95908 A23 1.98711 -0.01228 0.00151 -0.01475 -0.01302 1.97409 A24 1.96609 0.04581 -0.00836 0.02690 0.01858 1.98468 A25 1.94362 0.00367 0.01293 -0.02111 -0.00810 1.93552 A26 1.75735 -0.02118 -0.00945 0.01250 0.00320 1.76055 A27 1.90578 -0.00504 -0.00089 0.00226 0.00137 1.90715 A28 2.10135 0.03191 0.00214 -0.00333 -0.00107 2.10028 A29 1.90075 0.02656 -0.01216 0.02301 0.01065 1.91140 D1 0.02317 0.00072 -0.00188 -0.00509 -0.00697 0.01620 D2 -3.11249 0.00178 -0.00123 -0.00860 -0.00982 -3.12231 D3 -3.07987 -0.00163 -0.00121 -0.01352 -0.01473 -3.09460 D4 0.06765 -0.00057 -0.00055 -0.01702 -0.01758 0.05008 D5 3.09900 0.00127 0.00502 0.01911 0.02415 3.12315 D6 0.12394 0.00134 -0.00293 -0.02091 -0.02385 0.10008 D7 -0.08075 0.00357 0.00432 0.02740 0.03177 -0.04898 D8 -3.05582 0.00364 -0.00363 -0.01262 -0.01623 -3.07205 D9 3.12771 -0.00070 -0.00184 0.00075 -0.00107 3.12664 D10 -0.02195 -0.00100 -0.00214 0.00155 -0.00060 -0.02255 D11 -0.00803 0.00036 -0.00119 -0.00270 -0.00387 -0.01191 D12 3.12549 0.00006 -0.00149 -0.00190 -0.00340 3.12209 D13 3.13536 0.00099 0.00131 0.00230 0.00365 3.13902 D14 -0.01073 -0.00027 0.00085 0.00358 0.00446 -0.00627 D15 -0.01441 0.00070 0.00100 0.00313 0.00416 -0.01025 D16 3.12268 -0.00056 0.00054 0.00442 0.00496 3.12765 D17 -0.00246 0.00328 0.00309 0.00682 0.00986 0.00740 D18 -3.11844 0.00071 0.02115 0.01362 0.03493 -3.08351 D19 3.13468 0.00202 0.00264 0.00808 0.01065 -3.13785 D20 0.01871 -0.00055 0.02070 0.01487 0.03571 0.05442 D21 0.04750 -0.00495 -0.00553 -0.02199 -0.02755 0.01994 D22 3.02047 -0.00664 0.00282 0.01848 0.02127 3.04173 D23 -3.12029 -0.00303 -0.02440 -0.02876 -0.05304 3.10986 D24 -0.14732 -0.00473 -0.01605 0.01171 -0.00422 -0.15154 D25 -1.83620 0.00265 -0.02958 0.03447 0.00498 -1.83122 D26 0.39816 -0.01052 -0.00413 -0.01904 -0.02315 0.37501 D27 2.38510 -0.01489 -0.02045 0.00522 -0.01530 2.36980 D28 1.33152 0.00059 -0.01076 0.04132 0.03063 1.36215 D29 -2.71730 -0.01258 0.01470 -0.01218 0.00250 -2.71480 D30 -0.73036 -0.01695 -0.00163 0.01208 0.01035 -0.72001 D31 -0.33769 0.00016 0.02615 -0.00500 0.02120 -0.31649 D32 1.74821 -0.00251 0.01265 0.00190 0.01446 1.76268 D33 2.97188 0.00098 0.01745 -0.04526 -0.02772 2.94416 D34 -1.22541 -0.00169 0.00395 -0.03836 -0.03446 -1.25986 D35 0.80334 0.01042 0.02827 -0.03914 -0.01079 0.79255 D36 2.92648 0.00497 0.02097 -0.03615 -0.01529 2.91119 D37 -2.14196 0.00634 -0.02808 0.04613 0.01832 -2.12364 D38 -2.71820 -0.00161 -0.02080 0.03932 0.01825 -2.69995 Item Value Threshold Converged? Maximum Force 0.045807 0.000450 NO RMS Force 0.010784 0.000300 NO Maximum Displacement 0.052446 0.001800 NO RMS Displacement 0.016723 0.001200 NO Predicted change in Energy=-1.695679D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.490236 -1.401922 0.495940 2 1 0 1.295648 -2.406823 0.867114 3 6 0 2.712736 -1.096820 -0.084889 4 1 0 3.482944 -1.859570 -0.189455 5 6 0 2.962918 0.207651 -0.539514 6 1 0 3.927536 0.447639 -0.981872 7 6 0 1.974187 1.175136 -0.428272 8 1 0 2.163687 2.190380 -0.777418 9 6 0 0.719209 0.866380 0.127595 10 6 0 0.476215 -0.425869 0.577677 11 6 0 -0.784000 -0.748472 1.279625 12 1 0 -0.909223 -1.847749 1.389708 13 1 0 -0.781192 -0.310822 2.292710 14 6 0 -0.331507 1.900274 0.162086 15 1 0 -0.473985 2.320653 1.178996 16 1 0 -0.172186 2.706919 -0.580146 17 16 0 -2.241547 -0.099300 0.390495 18 8 0 -1.632196 1.418930 -0.234203 19 8 0 -2.530416 -0.990367 -0.715756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088789 0.000000 3 C 1.387428 2.151873 0.000000 4 H 2.156408 2.489997 1.089010 0.000000 5 C 2.414888 3.404977 1.403894 2.160179 0.000000 6 H 3.397828 4.300411 2.160016 2.479677 1.088009 7 C 2.780216 3.868963 2.413535 3.397473 1.387801 8 H 3.870350 4.959058 3.403929 4.299795 2.150949 9 C 2.423912 3.404854 2.805967 3.894811 2.431704 10 C 1.409822 2.163198 2.427179 3.418247 2.798777 11 C 2.492651 2.691697 3.769670 4.647532 4.273504 12 H 2.599035 2.333907 3.982074 4.667443 4.789576 13 H 3.094877 3.277013 4.298640 5.171327 4.723205 14 C 3.786119 4.657873 4.279133 5.367498 3.769674 15 H 4.264070 5.057461 4.840632 5.916436 4.385243 16 H 4.561160 5.513570 4.799634 5.862204 4.009597 17 S 3.954004 4.250127 5.076018 6.017033 5.295809 18 O 4.270819 4.941818 5.022920 6.075790 4.761878 19 O 4.219387 4.376139 5.282042 6.098607 5.625213 6 7 8 9 10 6 H 0.000000 7 C 2.156687 0.000000 8 H 2.487993 1.090199 0.000000 9 C 3.420471 1.406871 2.158366 0.000000 10 C 3.886750 2.412275 3.395380 1.389793 0.000000 11 C 5.361308 3.771575 4.642967 2.488887 1.478156 12 H 5.855547 4.555978 5.517762 3.407523 2.144895 13 H 5.785350 4.147762 4.934979 2.885261 2.129706 14 C 4.643084 2.488085 2.681944 1.474493 2.497212 15 H 5.248897 3.144688 3.286616 2.155010 2.967802 16 H 4.698240 2.641277 2.400424 2.164040 3.402254 17 S 6.343510 4.479618 5.100269 3.125337 2.743704 18 O 5.693245 3.619820 3.911387 2.442400 2.916818 19 O 6.621467 5.006346 5.670587 3.836510 3.321363 11 12 13 14 15 11 C 0.000000 12 H 1.111850 0.000000 13 H 1.103579 1.787162 0.000000 14 C 2.910240 3.986036 3.103340 0.000000 15 H 3.086384 4.196357 2.873917 1.109561 0.000000 16 H 3.971497 5.016826 4.210813 1.107685 1.826161 17 S 1.826586 2.414661 2.407447 2.774657 3.098739 18 O 2.776462 3.719001 3.178292 1.442404 2.037569 19 O 2.662710 2.792194 3.545763 3.736524 4.333803 16 17 18 19 16 H 0.000000 17 S 3.619290 0.000000 18 O 1.977427 1.751166 0.000000 19 O 4.387432 1.449564 2.615991 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 1.567516 -1.486413 0.176997 2 1 0 1.379886 -2.548260 0.327783 3 6 0 2.815495 -1.051037 -0.244848 4 1 0 3.613862 -1.764493 -0.443676 5 6 0 3.054872 0.321898 -0.414159 6 1 0 4.038574 0.661519 -0.731573 7 6 0 2.031854 1.230918 -0.183705 8 1 0 2.212653 2.298426 -0.311268 9 6 0 0.753228 0.796381 0.210730 10 6 0 0.520943 -0.563552 0.378518 11 6 0 -0.772042 -1.040836 0.912686 12 1 0 -0.870518 -2.141982 0.794411 13 1 0 -0.848911 -0.813720 1.989903 14 6 0 -0.328622 1.784702 0.374903 15 1 0 -0.550121 1.991667 1.442250 16 1 0 -0.145826 2.725588 -0.180332 17 16 0 -2.187462 -0.252450 0.069211 18 8 0 -1.585264 1.369901 -0.198961 19 8 0 -2.375943 -0.910140 -1.208739 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0332406 0.7484667 0.6122498 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 342.1995064294 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\fht14\Labs\Year3\Transition States\Method3\rotatedA_productopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000154 0.000039 -0.001838 Ang= -0.21 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) = -0.707260242828E-01 A.U. after 17 cycles NFock= 16 Conv=0.25D-08 -V/T= 0.9979 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 -0.002813340 -0.003932840 -0.002984780 2 1 0.000431179 -0.000341938 -0.000042002 3 6 0.003031496 0.000489462 -0.000600872 4 1 -0.000039227 -0.000325382 0.000711272 5 6 0.002069925 -0.001897041 -0.000253477 6 1 0.000103489 0.000625979 -0.000066089 7 6 0.001095048 0.004835515 -0.002201493 8 1 0.000605134 0.000027283 -0.000597059 9 6 0.012825454 -0.001963008 -0.010220281 10 6 0.005413020 -0.008976749 0.012082158 11 6 -0.004976279 -0.001717992 -0.002020119 12 1 -0.000980421 0.001624531 0.001924201 13 1 -0.000382443 -0.000736594 0.002237479 14 6 -0.024443484 0.004908086 0.001880750 15 1 0.003009299 0.002544554 -0.000139147 16 1 0.000988004 0.003005051 0.000392196 17 16 0.003306683 0.020178743 -0.003552108 18 8 -0.000087688 -0.015378349 0.008520269 19 8 0.000844149 -0.002969311 -0.005070897 ------------------------------------------------------------------- Cartesian Forces: Max 0.024443484 RMS 0.006042037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.020338690 RMS 0.004042432 Search for a local minimum. Step number 23 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 20 21 22 23 DE= -2.45D-03 DEPred=-1.70D-03 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 1.35D-01 DXNew= 1.6024D+00 4.0448D-01 Trust test= 1.45D+00 RLast= 1.35D-01 DXMaxT set to 9.53D-01 ITU= 1 1 0 1 1 1 1 1 1 1 0 -1 0 -1 0 -1 1 1 1 0 ITU= -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00773 0.00875 0.00927 0.01137 0.01400 Eigenvalues --- 0.02205 0.02270 0.02311 0.02837 0.03010 Eigenvalues --- 0.03808 0.04114 0.04500 0.04680 0.06078 Eigenvalues --- 0.06615 0.08135 0.09116 0.09816 0.10441 Eigenvalues --- 0.10938 0.11077 0.11158 0.12726 0.13646 Eigenvalues --- 0.14787 0.14960 0.15355 0.17204 0.18099 Eigenvalues --- 0.22419 0.24269 0.26105 0.26284 0.26690 Eigenvalues --- 0.27331 0.27348 0.27840 0.28031 0.30342 Eigenvalues --- 0.38301 0.39961 0.42679 0.49346 0.52657 Eigenvalues --- 0.63684 0.64580 0.69777 0.71264 0.97677 Eigenvalues --- 10.13654 RFO step: Lambda=-4.57199386D-03 EMin= 7.72932380D-03 Quartic linear search produced a step of 0.97368. Iteration 1 RMS(Cart)= 0.04452497 RMS(Int)= 0.00152876 Iteration 2 RMS(Cart)= 0.00191172 RMS(Int)= 0.00050646 Iteration 3 RMS(Cart)= 0.00000191 RMS(Int)= 0.00050646 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050646 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05751 0.00022 -0.00015 -0.00029 -0.00044 2.05708 R2 2.62186 0.00391 0.00364 0.00646 0.01000 2.63186 R3 2.66418 0.00229 -0.00199 -0.00354 -0.00538 2.65879 R4 2.05793 0.00013 -0.00004 0.00058 0.00054 2.05847 R5 2.65298 0.00246 -0.00088 -0.00254 -0.00365 2.64932 R6 2.05604 0.00026 0.00042 0.00047 0.00088 2.05692 R7 2.62256 0.00362 0.00381 0.00673 0.01041 2.63297 R8 2.06018 0.00032 -0.00007 -0.00106 -0.00112 2.05906 R9 2.65860 0.00421 -0.00046 -0.00326 -0.00362 2.65498 R10 2.62633 0.01420 0.00540 0.02192 0.02754 2.65387 R11 2.78639 0.02034 0.01685 0.02872 0.04557 2.83196 R12 2.79331 0.00660 0.00858 0.00336 0.01194 2.80525 R13 2.10109 -0.00131 -0.00631 -0.00297 -0.00928 2.09181 R14 2.08546 0.00176 0.00441 -0.00137 0.00304 2.08850 R15 2.09677 0.00048 -0.00155 0.00706 0.00570 2.10247 R16 2.09322 0.00207 0.00185 0.00539 0.00724 2.10047 R17 2.72575 -0.00569 0.00720 -0.05397 -0.04656 2.67919 R18 3.85045 0.00100 0.01799 -0.00187 0.01588 3.86633 R19 3.30922 -0.01944 -0.02380 -0.06460 -0.08840 3.22083 R20 2.73928 0.00553 0.00409 0.01179 0.01587 2.75515 A1 2.09804 -0.00027 -0.00027 -0.00257 -0.00296 2.09508 A2 2.08366 0.00076 0.00313 0.00472 0.00773 2.09139 A3 2.10108 -0.00047 -0.00264 -0.00172 -0.00438 2.09670 A4 2.10523 -0.00142 -0.00229 -0.00777 -0.00991 2.09532 A5 2.09084 0.00172 -0.00013 0.00616 0.00571 2.09656 A6 2.08711 -0.00030 0.00242 0.00163 0.00419 2.09130 A7 2.08818 -0.00022 0.00140 0.00286 0.00444 2.09262 A8 2.08845 0.00160 0.00257 0.00326 0.00547 2.09392 A9 2.10652 -0.00138 -0.00397 -0.00612 -0.00991 2.09662 A10 2.09404 -0.00012 -0.00260 -0.00023 -0.00281 2.09123 A11 2.11087 -0.00124 -0.00065 -0.00912 -0.00980 2.10107 A12 2.07827 0.00136 0.00325 0.00935 0.01262 2.09088 A13 2.08057 -0.00050 -0.00346 0.00944 0.00617 2.08674 A14 2.08405 0.00032 0.00356 0.00520 0.00849 2.09254 A15 2.11742 0.00022 -0.00093 -0.01281 -0.01405 2.10337 A16 2.09347 -0.00106 0.00568 -0.00636 -0.00250 2.09097 A17 2.08247 0.00309 0.00158 0.01985 0.01904 2.10151 A18 2.10108 -0.00189 -0.00135 -0.00664 -0.01039 2.09069 A19 1.93780 0.00297 0.01061 -0.00682 0.00380 1.94160 A20 1.92540 0.00084 -0.01389 0.01391 0.00004 1.92544 A21 1.87705 -0.00240 -0.00355 -0.01421 -0.01774 1.85930 A22 1.95908 -0.00232 -0.00667 -0.00191 -0.00919 1.94989 A23 1.97409 -0.00084 -0.01268 0.00745 -0.00553 1.96856 A24 1.98468 0.00372 0.01810 -0.01536 0.00258 1.98726 A25 1.93552 -0.00124 -0.00789 -0.02919 -0.03780 1.89772 A26 1.76055 -0.00278 0.00312 0.01361 0.01676 1.77732 A27 1.90715 -0.00392 0.00133 -0.00045 0.00088 1.90803 A28 2.10028 0.00634 -0.00104 0.03728 0.03624 2.13653 A29 1.91140 0.00615 0.01037 0.05165 0.06202 1.97342 D1 0.01620 0.00010 -0.00678 -0.01194 -0.01907 -0.00287 D2 -3.12231 0.00025 -0.00956 -0.01726 -0.02737 3.13350 D3 -3.09460 -0.00097 -0.01434 -0.02841 -0.04279 -3.13738 D4 0.05008 -0.00081 -0.01711 -0.03373 -0.05109 -0.00101 D5 3.12315 0.00078 0.02351 0.02598 0.04949 -3.11055 D6 0.10008 -0.00045 -0.02322 -0.03922 -0.06334 0.03674 D7 -0.04898 0.00182 0.03093 0.04219 0.07297 0.02398 D8 -3.07205 0.00059 -0.01580 -0.02300 -0.03986 -3.11191 D9 3.12664 -0.00003 -0.00104 0.00810 0.00715 3.13378 D10 -0.02255 -0.00017 -0.00058 0.00784 0.00734 -0.01521 D11 -0.01191 0.00012 -0.00377 0.00285 -0.00111 -0.01302 D12 3.12209 -0.00002 -0.00331 0.00259 -0.00091 3.12118 D13 3.13902 0.00035 0.00356 0.00871 0.01212 -3.13205 D14 -0.00627 0.00025 0.00434 0.01025 0.01466 0.00838 D15 -0.01025 0.00022 0.00405 0.00849 0.01238 0.00213 D16 3.12765 0.00011 0.00483 0.01003 0.01492 -3.14062 D17 0.00740 0.00066 0.00960 -0.00219 0.00715 0.01455 D18 -3.08351 -0.00046 0.03401 -0.04215 -0.00868 -3.09220 D19 -3.13785 0.00055 0.01037 -0.00069 0.00966 -3.12820 D20 0.05442 -0.00057 0.03477 -0.04065 -0.00618 0.04824 D21 0.01994 -0.00166 -0.02683 -0.02370 -0.05056 -0.03062 D22 3.04173 -0.00008 0.02071 0.04402 0.06358 3.10531 D23 3.10986 -0.00052 -0.05165 0.01760 -0.03395 3.07591 D24 -0.15154 0.00107 -0.00411 0.08532 0.08019 -0.07135 D25 -1.83122 0.00199 0.00485 0.02265 0.02739 -1.80383 D26 0.37501 -0.00232 -0.02254 -0.01261 -0.03485 0.34016 D27 2.36980 -0.00398 -0.01490 -0.00041 -0.01539 2.35441 D28 1.36215 0.00087 0.02982 -0.01886 0.01079 1.37294 D29 -2.71480 -0.00345 0.00243 -0.05411 -0.05145 -2.76625 D30 -0.72001 -0.00510 0.01007 -0.04191 -0.03199 -0.75200 D31 -0.31649 0.00093 0.02064 0.05846 0.07921 -0.23728 D32 1.76268 0.00037 0.01408 0.04537 0.05955 1.82223 D33 2.94416 -0.00036 -0.02699 -0.00706 -0.03415 2.91001 D34 -1.25986 -0.00092 -0.03355 -0.02014 -0.05380 -1.31367 D35 0.79255 0.00092 -0.01050 -0.03399 -0.04440 0.74815 D36 2.91119 -0.00001 -0.01489 -0.02404 -0.03902 2.87217 D37 -2.12364 0.00254 0.01784 0.09398 0.11181 -2.01182 D38 -2.69995 0.00166 0.01777 0.07859 0.09637 -2.60358 Item Value Threshold Converged? Maximum Force 0.020339 0.000450 NO RMS Force 0.004042 0.000300 NO Maximum Displacement 0.247156 0.001800 NO RMS Displacement 0.043774 0.001200 NO Predicted change in Energy=-3.055806D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.490649 -1.413446 0.506219 2 1 0 1.302587 -2.423368 0.866284 3 6 0 2.712061 -1.100273 -0.085179 4 1 0 3.481461 -1.864791 -0.185662 5 6 0 2.952555 0.197344 -0.558303 6 1 0 3.911143 0.439988 -1.013292 7 6 0 1.961705 1.171268 -0.453453 8 1 0 2.148101 2.176581 -0.830072 9 6 0 0.722892 0.864255 0.133900 10 6 0 0.493807 -0.428566 0.632277 11 6 0 -0.795988 -0.745508 1.295328 12 1 0 -0.925337 -1.837815 1.419622 13 1 0 -0.823603 -0.308128 2.309911 14 6 0 -0.357536 1.901559 0.183900 15 1 0 -0.454094 2.346907 1.198875 16 1 0 -0.202814 2.720214 -0.551856 17 16 0 -2.232098 -0.089660 0.347072 18 8 0 -1.636799 1.415549 -0.186691 19 8 0 -2.399626 -0.975863 -0.798459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088557 0.000000 3 C 1.392723 2.154641 0.000000 4 H 2.155399 2.483162 1.089293 0.000000 5 C 2.421781 3.408809 1.401962 2.161251 0.000000 6 H 3.406306 4.305366 2.161388 2.486283 1.088477 7 C 2.797071 3.885556 2.420446 3.405734 1.393307 8 H 3.886671 4.975143 3.407447 4.304161 2.153691 9 C 2.432281 3.417733 2.804311 3.893522 2.428026 10 C 1.406973 2.165207 2.426229 3.414359 2.802622 11 C 2.509490 2.720902 3.786564 4.662906 4.286782 12 H 2.617514 2.369113 4.004879 4.690153 4.805425 13 H 3.135409 3.328510 4.343371 5.213891 4.768807 14 C 3.809059 4.682590 4.301840 5.390720 3.796303 15 H 4.289761 5.094317 4.853492 5.928232 4.394719 16 H 4.590695 5.543806 4.828085 5.893238 4.039959 17 S 3.954312 4.267291 5.064868 6.006634 5.270930 18 O 4.273671 4.948336 5.025162 6.079245 4.762803 19 O 4.126488 4.309643 5.162712 5.979373 5.484518 6 7 8 9 10 6 H 0.000000 7 C 2.156038 0.000000 8 H 2.481460 1.089606 0.000000 9 C 3.414820 1.404954 2.163946 0.000000 10 C 3.891076 2.427551 3.414959 1.404367 0.000000 11 C 5.375148 3.786441 4.660858 2.499450 1.484473 12 H 5.873584 4.571433 5.533762 3.416273 2.149387 13 H 5.832767 4.193177 4.986411 2.915674 2.136476 14 C 4.668092 2.513648 2.716983 1.498608 2.520973 15 H 5.252173 3.154108 3.304097 2.172033 2.987105 16 H 4.726204 2.663468 2.428938 2.184440 3.435443 17 S 6.314312 4.451827 5.070272 3.112453 2.761658 18 O 5.693387 3.616637 3.913895 2.444349 2.934442 19 O 6.471213 4.873439 5.533600 3.742385 3.273911 11 12 13 14 15 11 C 0.000000 12 H 1.106939 0.000000 13 H 1.105189 1.772824 0.000000 14 C 2.904217 3.978985 3.101589 0.000000 15 H 3.112752 4.216953 2.901749 1.112579 0.000000 16 H 3.971798 5.018406 4.212594 1.111519 1.807639 17 S 1.841668 2.431879 2.425762 2.739627 3.134282 18 O 2.752002 3.697404 3.140918 1.417764 2.045974 19 O 2.647388 2.799353 3.548476 3.662610 4.337653 16 17 18 19 16 H 0.000000 17 S 3.580707 0.000000 18 O 1.972767 1.704388 0.000000 19 O 4.306714 1.457965 2.583606 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 1.578592 -1.479111 0.198724 2 1 0 1.413175 -2.545292 0.343127 3 6 0 2.819900 -1.018384 -0.233203 4 1 0 3.627354 -1.724086 -0.424421 5 6 0 3.031966 0.353532 -0.429088 6 1 0 4.005728 0.710253 -0.759721 7 6 0 1.994139 1.256718 -0.208915 8 1 0 2.159149 2.321562 -0.370527 9 6 0 0.735465 0.802274 0.219007 10 6 0 0.532960 -0.569515 0.441340 11 6 0 -0.780900 -1.050074 0.937823 12 1 0 -0.869170 -2.149122 0.839758 13 1 0 -0.892192 -0.820376 2.013134 14 6 0 -0.391012 1.775497 0.391373 15 1 0 -0.571420 2.010771 1.463721 16 1 0 -0.226516 2.726531 -0.159945 17 16 0 -2.181752 -0.266914 0.034489 18 8 0 -1.621333 1.331441 -0.155600 19 8 0 -2.236760 -0.917094 -1.269314 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0097082 0.7570100 0.6218079 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 342.5279047883 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\fht14\Labs\Year3\Transition States\Method3\rotatedA_productopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 -0.001171 0.004060 -0.006989 Ang= -0.94 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) = -0.741048892082E-01 A.U. after 18 cycles NFock= 17 Conv=0.37D-08 -V/T= 0.9978 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 -0.000966403 0.000446200 0.000459442 2 1 0.000143793 0.000032717 0.000088758 3 6 0.000928706 0.000654448 -0.000781120 4 1 -0.000007146 0.000030805 0.000111669 5 6 0.000788657 -0.000919324 0.000545170 6 1 -0.000048239 -0.000005635 -0.000062385 7 6 -0.001331742 0.000765886 0.000463124 8 1 -0.000168730 -0.000189182 -0.000413254 9 6 0.002638008 -0.000335227 -0.003441567 10 6 -0.000940993 -0.000817814 -0.000219535 11 6 -0.000957543 0.003077588 0.000894435 12 1 -0.001460774 0.000172587 0.000340743 13 1 -0.000540583 -0.000210666 0.000670957 14 6 0.003443613 0.002686544 0.003823119 15 1 0.001096105 -0.000804286 -0.000862510 16 1 0.001229515 0.000523586 -0.000126907 17 16 0.005182166 0.000733640 -0.003608532 18 8 -0.008601788 -0.006346732 0.002381511 19 8 -0.000426622 0.000504866 -0.000263119 ------------------------------------------------------------------- Cartesian Forces: Max 0.008601788 RMS 0.002058752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.013233059 RMS 0.002966184 Search for a local minimum. Step number 24 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 20 21 22 23 24 DE= -3.38D-03 DEPred=-3.06D-03 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 3.19D-01 DXNew= 1.6024D+00 9.5826D-01 Trust test= 1.11D+00 RLast= 3.19D-01 DXMaxT set to 9.58D-01 ITU= 1 1 1 0 1 1 1 1 1 1 1 0 -1 0 -1 0 -1 1 1 1 ITU= 0 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00775 0.00847 0.00913 0.01137 0.01396 Eigenvalues --- 0.02152 0.02243 0.02297 0.02840 0.03008 Eigenvalues --- 0.03889 0.04100 0.04155 0.04678 0.06084 Eigenvalues --- 0.06568 0.08021 0.09170 0.10203 0.10629 Eigenvalues --- 0.10938 0.11104 0.11157 0.12588 0.14159 Eigenvalues --- 0.14792 0.14935 0.15273 0.17134 0.17809 Eigenvalues --- 0.21778 0.24687 0.26268 0.26284 0.26702 Eigenvalues --- 0.27320 0.27349 0.27855 0.28032 0.31099 Eigenvalues --- 0.38756 0.39958 0.42686 0.49767 0.52570 Eigenvalues --- 0.63066 0.64306 0.69730 0.70535 1.06829 Eigenvalues --- 9.66765 RFO step: Lambda=-1.55296690D-03 EMin= 7.74817619D-03 Quartic linear search produced a step of 0.13434. Iteration 1 RMS(Cart)= 0.04727306 RMS(Int)= 0.00131933 Iteration 2 RMS(Cart)= 0.00250292 RMS(Int)= 0.00011425 Iteration 3 RMS(Cart)= 0.00000580 RMS(Int)= 0.00011422 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011422 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05708 -0.00003 -0.00006 -0.00051 -0.00056 2.05651 R2 2.63186 0.00204 0.00134 0.00158 0.00292 2.63478 R3 2.65879 -0.00083 -0.00072 -0.00216 -0.00285 2.65595 R4 2.05847 -0.00004 0.00007 0.00002 0.00009 2.05855 R5 2.64932 0.00089 -0.00049 -0.00028 -0.00081 2.64851 R6 2.05692 -0.00002 0.00012 0.00015 0.00027 2.05719 R7 2.63297 0.00123 0.00140 0.00142 0.00278 2.63575 R8 2.05906 -0.00006 -0.00015 -0.00032 -0.00047 2.05859 R9 2.65498 -0.00176 -0.00049 -0.00171 -0.00219 2.65279 R10 2.65387 -0.00282 0.00370 0.00547 0.00921 2.66308 R11 2.83196 -0.00321 0.00612 0.00067 0.00680 2.83875 R12 2.80525 0.00277 0.00160 -0.00356 -0.00196 2.80329 R13 2.09181 0.00004 -0.00125 -0.00301 -0.00425 2.08756 R14 2.08850 0.00055 0.00041 0.00115 0.00155 2.09006 R15 2.10247 -0.00433 0.00077 -0.00908 -0.00821 2.09426 R16 2.10047 0.00064 0.00097 0.00114 0.00212 2.10258 R17 2.67919 0.00193 -0.00626 0.04393 0.03768 2.71687 R18 3.86633 0.00425 0.00213 0.01830 0.02038 3.88671 R19 3.22083 -0.00397 -0.01187 -0.03842 -0.05029 3.17053 R20 2.75515 -0.00005 0.00213 0.00118 0.00331 2.75847 A1 2.09508 0.00054 -0.00040 0.00020 -0.00023 2.09485 A2 2.09139 0.00073 0.00104 0.00230 0.00331 2.09470 A3 2.09670 -0.00126 -0.00059 -0.00247 -0.00306 2.09364 A4 2.09532 -0.00032 -0.00133 -0.00151 -0.00282 2.09250 A5 2.09656 0.00058 0.00077 0.00093 0.00164 2.09820 A6 2.09130 -0.00026 0.00056 0.00057 0.00116 2.09246 A7 2.09262 0.00009 0.00060 0.00022 0.00086 2.09348 A8 2.09392 -0.00013 0.00073 0.00192 0.00257 2.09649 A9 2.09662 0.00005 -0.00133 -0.00218 -0.00347 2.09315 A10 2.09123 0.00123 -0.00038 -0.00042 -0.00078 2.09046 A11 2.10107 -0.00250 -0.00132 -0.00200 -0.00336 2.09770 A12 2.09088 0.00126 0.00170 0.00242 0.00414 2.09502 A13 2.08674 0.00380 0.00083 -0.00001 0.00083 2.08757 A14 2.09254 0.00945 0.00114 0.00965 0.01076 2.10330 A15 2.10337 -0.01323 -0.00189 -0.00941 -0.01133 2.09204 A16 2.09097 -0.00049 -0.00034 0.00205 0.00141 2.09238 A17 2.10151 0.00639 0.00256 0.00705 0.00920 2.11071 A18 2.09069 -0.00590 -0.00140 -0.00903 -0.01082 2.07987 A19 1.94160 0.00257 0.00051 0.01730 0.01775 1.95935 A20 1.92544 0.00088 0.00000 0.01088 0.01082 1.93626 A21 1.85930 -0.00100 -0.00238 -0.00745 -0.00996 1.84935 A22 1.94989 0.00084 -0.00123 0.00042 -0.00085 1.94904 A23 1.96856 0.00442 -0.00074 -0.01286 -0.01371 1.95485 A24 1.98726 -0.01100 0.00035 0.00206 0.00244 1.98970 A25 1.89772 -0.00149 -0.00508 -0.00135 -0.00659 1.89113 A26 1.77732 0.00341 0.00225 0.02216 0.02444 1.80175 A27 1.90803 -0.00106 0.00012 0.00742 0.00754 1.91557 A28 2.13653 -0.00457 0.00487 0.00374 0.00863 2.14515 A29 1.97342 -0.00045 0.00833 0.03175 0.04016 2.01358 D1 -0.00287 0.00015 -0.00256 -0.00241 -0.00505 -0.00792 D2 3.13350 0.00031 -0.00368 -0.00345 -0.00727 3.12624 D3 -3.13738 -0.00012 -0.00575 -0.00708 -0.01283 3.13297 D4 -0.00101 0.00004 -0.00686 -0.00812 -0.01504 -0.01605 D5 -3.11055 -0.00020 0.00665 -0.00996 -0.00328 -3.11383 D6 0.03674 0.00042 -0.00851 -0.02344 -0.03220 0.00454 D7 0.02398 0.00007 0.00980 -0.00531 0.00448 0.02846 D8 -3.11191 0.00069 -0.00535 -0.01879 -0.02444 -3.13635 D9 3.13378 0.00003 0.00096 0.01173 0.01272 -3.13668 D10 -0.01521 -0.00011 0.00099 0.00615 0.00717 -0.00804 D11 -0.01302 0.00018 -0.00015 0.01068 0.01050 -0.00252 D12 3.12118 0.00004 -0.00012 0.00511 0.00494 3.12612 D13 -3.13205 0.00028 0.00163 0.01272 0.01431 -3.11774 D14 0.00838 0.00007 0.00197 0.00927 0.01127 0.01965 D15 0.00213 0.00014 0.00166 0.00714 0.00877 0.01090 D16 -3.14062 -0.00007 0.00200 0.00369 0.00573 -3.13489 D17 0.01455 0.00008 0.00096 -0.02261 -0.02168 -0.00713 D18 -3.09220 -0.00010 -0.00117 -0.02996 -0.03128 -3.12348 D19 -3.12820 -0.00012 0.00130 -0.02607 -0.02474 3.13025 D20 0.04824 -0.00031 -0.00083 -0.03341 -0.03434 0.01390 D21 -0.03062 -0.00018 -0.00679 0.02050 0.01374 -0.01688 D22 3.10531 -0.00076 0.00854 0.03395 0.04221 -3.13566 D23 3.07591 0.00047 -0.00456 0.02828 0.02372 3.09963 D24 -0.07135 -0.00011 0.01077 0.04173 0.05220 -0.01915 D25 -1.80383 -0.00212 0.00368 -0.02405 -0.02043 -1.82426 D26 0.34016 -0.00016 -0.00468 -0.03509 -0.03968 0.30048 D27 2.35441 -0.00015 -0.00207 -0.01409 -0.01615 2.33826 D28 1.37294 -0.00266 0.00145 -0.03166 -0.03030 1.34265 D29 -2.76625 -0.00070 -0.00691 -0.04271 -0.04955 -2.81580 D30 -0.75200 -0.00069 -0.00430 -0.02170 -0.02602 -0.77802 D31 -0.23728 -0.00104 0.01064 0.02248 0.03307 -0.20421 D32 1.82223 -0.00011 0.00800 0.03099 0.03905 1.86128 D33 2.91001 -0.00043 -0.00459 0.00896 0.00432 2.91433 D34 -1.31367 0.00050 -0.00723 0.01748 0.01029 -1.30337 D35 0.74815 -0.00789 -0.00597 -0.06215 -0.06818 0.67997 D36 2.87217 -0.00603 -0.00524 -0.06227 -0.06747 2.80469 D37 -2.01182 -0.00210 0.01502 0.08722 0.10195 -1.90987 D38 -2.60358 0.00055 0.01295 0.07644 0.08967 -2.51391 Item Value Threshold Converged? Maximum Force 0.013233 0.000450 NO RMS Force 0.002966 0.000300 NO Maximum Displacement 0.196373 0.001800 NO RMS Displacement 0.046846 0.001200 NO Predicted change in Energy=-8.708868D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.495073 -1.413767 0.525220 2 1 0 1.315881 -2.419531 0.900232 3 6 0 2.711418 -1.101435 -0.080529 4 1 0 3.484387 -1.863667 -0.170992 5 6 0 2.939553 0.187501 -0.581417 6 1 0 3.889160 0.425279 -1.057649 7 6 0 1.946307 1.161933 -0.484719 8 1 0 2.121318 2.155436 -0.895840 9 6 0 0.722763 0.863651 0.135448 10 6 0 0.500752 -0.428581 0.651981 11 6 0 -0.798632 -0.735317 1.298591 12 1 0 -0.943405 -1.819466 1.453501 13 1 0 -0.859506 -0.273953 2.301934 14 6 0 -0.360663 1.900543 0.222967 15 1 0 -0.440132 2.324243 1.243920 16 1 0 -0.195702 2.737195 -0.491713 17 16 0 -2.218242 -0.111353 0.290816 18 8 0 -1.665555 1.414517 -0.134842 19 8 0 -2.295710 -0.956979 -0.896489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088258 0.000000 3 C 1.394266 2.155643 0.000000 4 H 2.155108 2.481718 1.089340 0.000000 5 C 2.423887 3.410017 1.401532 2.161616 0.000000 6 H 3.408697 4.306740 2.161641 2.487825 1.088617 7 C 2.803180 3.891326 2.423138 3.408573 1.394778 8 H 3.892404 4.980455 3.408836 4.305410 2.154330 9 C 2.436189 3.422860 2.804097 3.893422 2.425950 10 C 1.405466 2.165629 2.424118 3.411573 2.801531 11 C 2.513857 2.732477 3.788992 4.666593 4.284863 12 H 2.640544 2.402198 4.028219 4.716595 4.821429 13 H 3.162267 3.361634 4.371768 5.245184 4.791608 14 C 3.810481 4.683218 4.306003 5.395265 3.804336 15 H 4.270160 5.070019 4.839597 5.911211 4.395429 16 H 4.596015 5.551055 4.832752 5.900325 4.042129 17 S 3.942072 4.264868 5.041796 5.983631 5.239557 18 O 4.292370 4.965910 5.048847 6.104891 4.786650 19 O 4.074303 4.290787 5.075233 5.895587 5.368155 6 7 8 9 10 6 H 0.000000 7 C 2.155362 0.000000 8 H 2.478889 1.089356 0.000000 9 C 3.411997 1.403795 2.165230 0.000000 10 C 3.890143 2.431347 3.420399 1.409240 0.000000 11 C 5.373475 3.783443 4.658120 2.494842 1.483438 12 H 5.890538 4.582126 5.541821 3.422352 2.159302 13 H 5.858801 4.207112 5.001300 2.913997 2.143958 14 C 4.677325 2.523583 2.734397 1.502203 2.520100 15 H 5.257951 3.167688 3.341870 2.171258 2.968786 16 H 4.727719 2.658890 2.422878 2.178778 3.437327 17 S 6.277474 4.423367 5.037684 3.102302 2.761160 18 O 5.717081 3.637548 3.932999 2.465881 2.951099 19 O 6.339497 4.759627 5.403449 3.672977 3.239933 11 12 13 14 15 11 C 0.000000 12 H 1.104689 0.000000 13 H 1.106011 1.765075 0.000000 14 C 2.880371 3.961347 3.049488 0.000000 15 H 3.080977 4.179418 2.836528 1.108234 0.000000 16 H 3.953106 5.010597 4.160782 1.112639 1.800749 17 S 1.849388 2.427900 2.432530 2.739148 3.162627 18 O 2.725449 3.674641 3.072218 1.437704 2.056757 19 O 2.666225 2.845183 3.571991 3.628088 4.334852 16 17 18 19 16 H 0.000000 17 S 3.580118 0.000000 18 O 2.009304 1.677774 0.000000 19 O 4.268583 1.459718 2.569279 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 1.588361 -1.465726 0.237551 2 1 0 1.441035 -2.530415 0.407960 3 6 0 2.819960 -0.995708 -0.216568 4 1 0 3.636275 -1.695038 -0.393285 5 6 0 3.008456 0.372478 -0.454955 6 1 0 3.970489 0.734096 -0.813859 7 6 0 1.960928 1.269834 -0.247967 8 1 0 2.106861 2.329073 -0.456323 9 6 0 0.720557 0.810609 0.222390 10 6 0 0.537421 -0.563486 0.475925 11 6 0 -0.779658 -1.039080 0.965519 12 1 0 -0.875557 -2.138094 0.908001 13 1 0 -0.923886 -0.776537 2.030193 14 6 0 -0.419641 1.767270 0.425772 15 1 0 -0.581443 1.988786 1.499519 16 1 0 -0.257533 2.728958 -0.109805 17 16 0 -2.168596 -0.296578 -0.003901 18 8 0 -1.673572 1.303445 -0.102921 19 8 0 -2.131053 -0.907537 -1.329079 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9905835 0.7626363 0.6309446 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 342.7864829320 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\fht14\Labs\Year3\Transition States\Method3\rotatedA_productopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.000353 0.002856 -0.005635 Ang= -0.73 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) = -0.750011622983E-01 A.U. after 17 cycles NFock= 16 Conv=0.73D-08 -V/T= 0.9978 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 -0.000286304 0.001450436 0.000992110 2 1 -0.000065920 0.000028501 -0.000030926 3 6 0.000560476 0.000894515 -0.000699494 4 1 0.000032851 0.000113773 -0.000088723 5 6 0.000437156 -0.001087609 0.000117783 6 1 0.000007980 -0.000146184 0.000085922 7 6 -0.001958855 0.000113911 0.001204314 8 1 -0.000184104 -0.000015758 0.000048535 9 6 -0.001218492 -0.001847328 -0.001364713 10 6 -0.002163522 0.001159867 -0.002477562 11 6 -0.003244231 0.002288784 0.001372386 12 1 0.000092035 -0.000693667 -0.000069561 13 1 -0.000153312 0.000212268 -0.000331055 14 6 0.000850232 -0.001319127 -0.001735887 15 1 -0.000487552 -0.001067234 0.000257922 16 1 -0.002071949 -0.001359225 -0.000119734 17 16 0.004404171 -0.004768968 -0.002757659 18 8 0.005189252 0.005694120 0.003708032 19 8 0.000260089 0.000348925 0.001888308 ------------------------------------------------------------------- Cartesian Forces: Max 0.005694120 RMS 0.001818394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017704541 RMS 0.003547960 Search for a local minimum. Step number 25 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 22 23 24 25 DE= -8.96D-04 DEPred=-8.71D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.37D-01 DXNew= 1.6116D+00 7.1231D-01 Trust test= 1.03D+00 RLast= 2.37D-01 DXMaxT set to 9.58D-01 ITU= 1 1 1 1 0 1 1 1 1 1 1 1 0 -1 0 -1 0 -1 1 1 ITU= 1 0 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00580 0.00793 0.00923 0.01142 0.01270 Eigenvalues --- 0.02164 0.02241 0.02294 0.02839 0.03013 Eigenvalues --- 0.03726 0.04122 0.04549 0.04676 0.06095 Eigenvalues --- 0.06547 0.08046 0.09049 0.10202 0.10936 Eigenvalues --- 0.11033 0.11130 0.11401 0.12812 0.14425 Eigenvalues --- 0.14792 0.15004 0.15849 0.16893 0.20115 Eigenvalues --- 0.23759 0.25946 0.26247 0.26610 0.26707 Eigenvalues --- 0.27318 0.27568 0.27862 0.28033 0.31922 Eigenvalues --- 0.38430 0.39981 0.42958 0.51209 0.54252 Eigenvalues --- 0.62865 0.64447 0.69301 0.71810 1.04945 Eigenvalues --- 10.06971 RFO step: Lambda=-1.18663172D-03 EMin= 5.79765764D-03 Quartic linear search produced a step of 0.07252. Iteration 1 RMS(Cart)= 0.06530034 RMS(Int)= 0.00273321 Iteration 2 RMS(Cart)= 0.00328096 RMS(Int)= 0.00009049 Iteration 3 RMS(Cart)= 0.00000467 RMS(Int)= 0.00009048 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05651 -0.00003 -0.00004 -0.00012 -0.00016 2.05635 R2 2.63478 0.00144 0.00021 0.00538 0.00559 2.64037 R3 2.65595 -0.00102 -0.00021 -0.00449 -0.00468 2.65127 R4 2.05855 -0.00005 0.00001 -0.00025 -0.00024 2.05831 R5 2.64851 -0.00021 -0.00006 -0.00405 -0.00412 2.64439 R6 2.05719 -0.00006 0.00002 -0.00005 -0.00003 2.05716 R7 2.63575 0.00060 0.00020 0.00547 0.00565 2.64140 R8 2.05859 -0.00006 -0.00003 -0.00018 -0.00021 2.05837 R9 2.65279 -0.00272 -0.00016 -0.00578 -0.00594 2.64685 R10 2.66308 -0.00446 0.00067 0.00240 0.00308 2.66616 R11 2.83875 -0.00751 0.00049 0.01221 0.01270 2.85146 R12 2.80329 0.00295 -0.00014 0.01011 0.00997 2.81326 R13 2.08756 0.00066 -0.00031 -0.00145 -0.00176 2.08580 R14 2.09006 -0.00020 0.00011 0.00199 0.00210 2.09216 R15 2.09426 -0.00068 -0.00060 -0.00037 -0.00081 2.09345 R16 2.10258 -0.00125 0.00015 -0.00345 -0.00330 2.09928 R17 2.71687 -0.01078 0.00273 -0.01408 -0.01137 2.70550 R18 3.88671 0.00078 0.00148 -0.02139 -0.01999 3.86672 R19 3.17053 0.00226 -0.00365 -0.02293 -0.02658 3.14395 R20 2.75847 -0.00175 0.00024 0.00103 0.00127 2.75974 A1 2.09485 0.00031 -0.00002 -0.00079 -0.00083 2.09402 A2 2.09470 0.00019 0.00024 0.00206 0.00228 2.09698 A3 2.09364 -0.00050 -0.00022 -0.00126 -0.00145 2.09219 A4 2.09250 -0.00001 -0.00020 -0.00129 -0.00149 2.09101 A5 2.09820 0.00030 0.00012 -0.00017 -0.00005 2.09814 A6 2.09246 -0.00029 0.00008 0.00146 0.00154 2.09400 A7 2.09348 0.00017 0.00006 0.00103 0.00111 2.09459 A8 2.09649 -0.00065 0.00019 0.00047 0.00063 2.09712 A9 2.09315 0.00048 -0.00025 -0.00149 -0.00173 2.09141 A10 2.09046 0.00113 -0.00006 -0.00063 -0.00069 2.08977 A11 2.09770 -0.00190 -0.00024 -0.00113 -0.00138 2.09632 A12 2.09502 0.00077 0.00030 0.00176 0.00206 2.09708 A13 2.08757 0.00406 0.00006 0.00099 0.00108 2.08865 A14 2.10330 0.00766 0.00078 0.00601 0.00677 2.11007 A15 2.09204 -0.01171 -0.00082 -0.00701 -0.00785 2.08419 A16 2.09238 -0.00130 0.00010 0.00111 0.00114 2.09352 A17 2.11071 0.00411 0.00067 0.00319 0.00371 2.11441 A18 2.07987 -0.00280 -0.00078 -0.00483 -0.00576 2.07411 A19 1.95935 -0.00035 0.00129 0.00420 0.00547 1.96482 A20 1.93626 0.00018 0.00078 -0.00145 -0.00067 1.93558 A21 1.84935 0.00026 -0.00072 0.00209 0.00135 1.85069 A22 1.94904 0.00168 -0.00006 0.00141 0.00130 1.95034 A23 1.95485 0.00757 -0.00099 0.01281 0.01176 1.96661 A24 1.98970 -0.01770 0.00018 -0.00298 -0.00275 1.98694 A25 1.89113 -0.00204 -0.00048 0.00853 0.00801 1.89914 A26 1.80175 0.00351 0.00177 -0.01443 -0.01262 1.78914 A27 1.91557 0.00196 0.00055 0.01837 0.01892 1.93449 A28 2.14515 -0.00968 0.00063 0.00718 0.00761 2.15276 A29 2.01358 -0.00592 0.00291 0.04235 0.04567 2.05925 D1 -0.00792 -0.00007 -0.00037 -0.00476 -0.00514 -0.01306 D2 3.12624 -0.00010 -0.00053 -0.00431 -0.00486 3.12138 D3 3.13297 0.00016 -0.00093 -0.00345 -0.00438 3.12859 D4 -0.01605 0.00013 -0.00109 -0.00300 -0.00410 -0.02016 D5 -3.11383 -0.00020 -0.00024 0.00070 0.00049 -3.11334 D6 0.00454 0.00011 -0.00234 -0.02590 -0.02831 -0.02376 D7 0.02846 -0.00044 0.00032 -0.00061 -0.00027 0.02819 D8 -3.13635 -0.00013 -0.00177 -0.02721 -0.02906 3.11777 D9 -3.13668 0.00000 0.00092 0.00164 0.00257 -3.13411 D10 -0.00804 0.00009 0.00052 0.00285 0.00338 -0.00466 D11 -0.00252 -0.00003 0.00076 0.00208 0.00283 0.00031 D12 3.12612 0.00006 0.00036 0.00329 0.00364 3.12976 D13 -3.11774 -0.00010 0.00104 0.00279 0.00382 -3.11392 D14 0.01965 -0.00003 0.00082 0.00094 0.00177 0.02142 D15 0.01090 -0.00002 0.00064 0.00402 0.00465 0.01555 D16 -3.13489 0.00005 0.00042 0.00217 0.00259 -3.13230 D17 -0.00713 -0.00027 -0.00157 -0.00453 -0.00612 -0.01325 D18 -3.12348 -0.00006 -0.00227 -0.00359 -0.00589 -3.12937 D19 3.13025 -0.00019 -0.00179 -0.00639 -0.00819 3.12206 D20 0.01390 0.00001 -0.00249 -0.00546 -0.00796 0.00594 D21 -0.01688 0.00048 0.00100 0.00434 0.00535 -0.01153 D22 -3.13566 0.00009 0.00306 0.03037 0.03336 -3.10230 D23 3.09963 0.00056 0.00172 0.00360 0.00533 3.10497 D24 -0.01915 0.00016 0.00379 0.02962 0.03334 0.01419 D25 -1.82426 -0.00140 -0.00148 -0.03330 -0.03488 -1.85914 D26 0.30048 0.00260 -0.00288 -0.01205 -0.01487 0.28561 D27 2.33826 0.00046 -0.00117 -0.02364 -0.02476 2.31350 D28 1.34265 -0.00142 -0.00220 -0.03248 -0.03478 1.30787 D29 -2.81580 0.00258 -0.00359 -0.01122 -0.01477 -2.83057 D30 -0.77802 0.00044 -0.00189 -0.02282 -0.02466 -0.80268 D31 -0.20421 -0.00013 0.00240 0.05065 0.05303 -0.15118 D32 1.86128 0.00009 0.00283 0.05506 0.05788 1.91916 D33 2.91433 0.00020 0.00031 0.02431 0.02463 2.93896 D34 -1.30337 0.00042 0.00075 0.02872 0.02949 -1.27388 D35 0.67997 -0.00706 -0.00494 -0.08490 -0.08980 0.59017 D36 2.80469 -0.00520 -0.00489 -0.08049 -0.08531 2.71938 D37 -1.90987 -0.00130 0.00739 0.16442 0.17139 -1.73848 D38 -2.51391 0.00241 0.00650 0.14075 0.14767 -2.36624 Item Value Threshold Converged? Maximum Force 0.017705 0.000450 NO RMS Force 0.003548 0.000300 NO Maximum Displacement 0.415946 0.001800 NO RMS Displacement 0.064643 0.001200 NO Predicted change in Energy=-6.509995D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.485421 -1.413944 0.542026 2 1 0 1.310416 -2.416383 0.927525 3 6 0 2.693000 -1.110732 -0.092048 4 1 0 3.461485 -1.876661 -0.187792 5 6 0 2.913719 0.169922 -0.611073 6 1 0 3.853045 0.400521 -1.110619 7 6 0 1.924548 1.151542 -0.502809 8 1 0 2.093391 2.138310 -0.932031 9 6 0 0.718196 0.864629 0.148518 10 6 0 0.500773 -0.424091 0.680013 11 6 0 -0.807650 -0.723970 1.323724 12 1 0 -0.947294 -1.801504 1.517886 13 1 0 -0.887744 -0.222983 2.307755 14 6 0 -0.367912 1.905962 0.261893 15 1 0 -0.444356 2.308922 1.290977 16 1 0 -0.225881 2.751628 -0.444337 17 16 0 -2.178519 -0.132287 0.203350 18 8 0 -1.669971 1.424683 -0.088457 19 8 0 -2.075601 -0.947315 -1.004078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088173 0.000000 3 C 1.397224 2.157728 0.000000 4 H 2.156750 2.482404 1.089211 0.000000 5 C 2.424522 3.409815 1.399350 2.160490 0.000000 6 H 3.410155 4.307428 2.160342 2.488068 1.088602 7 C 2.804680 3.892699 2.424279 3.410487 1.397769 8 H 3.893710 4.981589 3.409014 4.306455 2.156502 9 C 2.436263 3.423831 2.803529 3.892737 2.424854 10 C 1.402990 2.164720 2.423512 3.410111 2.800368 11 C 2.518986 2.739972 3.795859 4.673210 4.288481 12 H 2.649643 2.413268 4.039900 4.727824 4.829742 13 H 3.188745 3.398227 4.401009 5.279981 4.808851 14 C 3.812491 4.684284 4.312180 5.401363 3.813791 15 H 4.259659 5.053695 4.842499 5.912821 4.412457 16 H 4.610147 5.563323 4.854050 5.923136 4.068181 17 S 3.896383 4.232516 4.977581 5.916542 5.165801 18 O 4.290898 4.966761 5.046173 6.102506 4.780980 19 O 3.910122 4.165857 4.857783 5.673563 5.127961 6 7 8 9 10 6 H 0.000000 7 C 2.156980 0.000000 8 H 2.479553 1.089243 0.000000 9 C 3.410000 1.400654 2.163564 0.000000 10 C 3.888968 2.430807 3.420675 1.410871 0.000000 11 C 5.377042 3.784002 4.658016 2.496590 1.488712 12 H 5.899254 4.588155 5.547071 3.428890 2.167071 13 H 5.877850 4.206849 4.995907 2.902456 2.148946 14 C 4.686855 2.531658 2.745442 1.508926 2.521623 15 H 5.279897 3.188872 3.378022 2.177779 2.955656 16 H 4.754921 2.681052 2.448067 2.191695 3.446358 17 S 6.195979 4.356838 4.969297 3.063952 2.736963 18 O 5.709415 3.628617 3.922216 2.464378 2.953073 19 O 6.080859 4.545070 5.187173 3.523765 3.122120 11 12 13 14 15 11 C 0.000000 12 H 1.103757 0.000000 13 H 1.107122 1.766116 0.000000 14 C 2.870086 3.957083 2.998030 0.000000 15 H 3.054748 4.147292 2.764231 1.107806 0.000000 16 H 3.942622 5.010166 4.106140 1.110894 1.804171 17 S 1.866710 2.455647 2.470394 2.726937 3.185868 18 O 2.711929 3.675715 3.011397 1.431689 2.046179 19 O 2.660121 2.891888 3.592199 3.558100 4.304801 16 17 18 19 16 H 0.000000 17 S 3.542493 0.000000 18 O 1.993196 1.663709 0.000000 19 O 4.173363 1.460392 2.574737 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 1.582506 -1.440048 0.290527 2 1 0 1.456279 -2.502822 0.487249 3 6 0 2.799934 -0.960507 -0.199518 4 1 0 3.624117 -1.651461 -0.371815 5 6 0 2.959849 0.401677 -0.477117 6 1 0 3.907559 0.770625 -0.865417 7 6 0 1.900128 1.289470 -0.270788 8 1 0 2.023783 2.344086 -0.513576 9 6 0 0.681810 0.823019 0.239072 10 6 0 0.525035 -0.549068 0.527784 11 6 0 -0.793607 -1.032952 1.021041 12 1 0 -0.868562 -2.134159 1.019284 13 1 0 -0.963945 -0.716470 2.068201 14 6 0 -0.478907 1.762909 0.454013 15 1 0 -0.641325 1.975407 1.529047 16 1 0 -0.356457 2.725455 -0.086907 17 16 0 -2.136827 -0.337115 -0.072660 18 8 0 -1.722353 1.274092 -0.060412 19 8 0 -1.909235 -0.922069 -1.391287 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9526459 0.7840832 0.6520212 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 343.8425525927 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\fht14\Labs\Year3\Transition States\Method3\rotatedA_productopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999928 0.001595 0.007258 -0.009392 Ang= 1.37 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) = -0.755295200739E-01 A.U. after 17 cycles NFock= 16 Conv=0.95D-08 -V/T= 0.9978 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 0.001340591 0.001551301 0.000703234 2 1 -0.000064963 0.000092538 -0.000079457 3 6 -0.000643437 0.000202600 0.000337398 4 1 -0.000034842 0.000047985 -0.000181335 5 6 -0.000238464 0.000384881 0.000025692 6 1 -0.000075238 -0.000119949 0.000023397 7 6 -0.000495445 -0.000252739 0.000923234 8 1 -0.000095619 -0.000001040 0.000171242 9 6 -0.004701050 0.001311217 0.000059766 10 6 -0.005451624 -0.000078279 -0.001677237 11 6 -0.001659447 0.004612292 -0.001485243 12 1 -0.000433982 0.000454111 -0.000826554 13 1 -0.001492175 -0.000156853 -0.002436917 14 6 0.006763169 -0.002164487 -0.002239407 15 1 0.000319462 -0.000858800 0.000393506 16 1 0.000439666 -0.000561553 -0.000006327 17 16 0.007629332 -0.010216707 0.001814199 18 8 0.000131096 0.005255210 0.002704641 19 8 -0.001237032 0.000498272 0.001776166 ------------------------------------------------------------------- Cartesian Forces: Max 0.010216707 RMS 0.002517717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027580533 RMS 0.006078582 Search for a local minimum. Step number 26 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 24 25 26 DE= -5.28D-04 DEPred=-6.51D-04 R= 8.12D-01 TightC=F SS= 1.41D+00 RLast= 2.95D-01 DXNew= 1.6116D+00 8.8639D-01 Trust test= 8.12D-01 RLast= 2.95D-01 DXMaxT set to 9.58D-01 ITU= 1 1 1 1 1 0 1 1 1 1 1 1 1 0 -1 0 -1 0 -1 1 ITU= 1 1 0 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00776 0.00871 0.00921 0.01138 0.01243 Eigenvalues --- 0.02141 0.02234 0.02292 0.02832 0.03016 Eigenvalues --- 0.03313 0.04182 0.04581 0.04770 0.06167 Eigenvalues --- 0.06577 0.08160 0.08896 0.10239 0.10937 Eigenvalues --- 0.11043 0.11138 0.11447 0.12942 0.14498 Eigenvalues --- 0.14792 0.15005 0.15618 0.16750 0.20080 Eigenvalues --- 0.24508 0.25805 0.26290 0.26582 0.26890 Eigenvalues --- 0.27356 0.27557 0.27948 0.28038 0.31995 Eigenvalues --- 0.39970 0.40301 0.43005 0.51597 0.54110 Eigenvalues --- 0.63893 0.65732 0.69499 0.72424 0.98698 Eigenvalues --- 10.69432 RFO step: Lambda=-6.94962399D-04 EMin= 7.76297085D-03 Quartic linear search produced a step of -0.14769. Iteration 1 RMS(Cart)= 0.02011825 RMS(Int)= 0.00022333 Iteration 2 RMS(Cart)= 0.00028362 RMS(Int)= 0.00002983 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00002983 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05635 -0.00010 0.00002 -0.00019 -0.00017 2.05618 R2 2.64037 0.00086 -0.00083 0.00253 0.00170 2.64207 R3 2.65127 -0.00116 0.00069 -0.00384 -0.00315 2.64812 R4 2.05831 -0.00004 0.00004 -0.00010 -0.00006 2.05825 R5 2.64439 0.00166 0.00061 -0.00174 -0.00114 2.64325 R6 2.05716 -0.00010 0.00000 -0.00020 -0.00019 2.05697 R7 2.64140 -0.00021 -0.00083 0.00257 0.00173 2.64313 R8 2.05837 -0.00008 0.00003 -0.00041 -0.00037 2.05800 R9 2.64685 -0.00278 0.00088 -0.00465 -0.00376 2.64309 R10 2.66616 -0.00863 -0.00046 0.00055 0.00010 2.66626 R11 2.85146 -0.01533 -0.00188 -0.00235 -0.00422 2.84724 R12 2.81326 0.00011 -0.00147 0.00316 0.00169 2.81495 R13 2.08580 -0.00053 0.00026 0.00114 0.00140 2.08720 R14 2.09216 -0.00213 -0.00031 -0.00200 -0.00231 2.08984 R15 2.09345 -0.00148 0.00012 -0.00044 -0.00033 2.09312 R16 2.09928 -0.00037 0.00049 -0.00223 -0.00174 2.09754 R17 2.70550 -0.00719 0.00168 0.00575 0.00745 2.71295 R18 3.86672 0.00167 0.00295 0.00806 0.01100 3.87772 R19 3.14395 0.00777 0.00393 0.00153 0.00545 3.14941 R20 2.75974 -0.00183 -0.00019 -0.00351 -0.00370 2.75604 A1 2.09402 0.00099 0.00012 -0.00031 -0.00019 2.09383 A2 2.09698 0.00087 -0.00034 0.00157 0.00123 2.09820 A3 2.09219 -0.00186 0.00021 -0.00126 -0.00105 2.09114 A4 2.09101 -0.00025 0.00022 -0.00107 -0.00084 2.09017 A5 2.09814 0.00070 0.00001 0.00115 0.00114 2.09929 A6 2.09400 -0.00045 -0.00023 -0.00007 -0.00029 2.09371 A7 2.09459 0.00020 -0.00016 0.00023 0.00007 2.09466 A8 2.09712 -0.00059 -0.00009 0.00006 -0.00004 2.09708 A9 2.09141 0.00039 0.00026 -0.00027 -0.00002 2.09140 A10 2.08977 0.00207 0.00010 0.00127 0.00136 2.09113 A11 2.09632 -0.00384 0.00020 -0.00295 -0.00273 2.09359 A12 2.09708 0.00178 -0.00030 0.00167 0.00136 2.09844 A13 2.08865 0.00625 -0.00016 0.00400 0.00381 2.09245 A14 2.11007 0.01480 -0.00100 0.00768 0.00662 2.11669 A15 2.08419 -0.02108 0.00116 -0.01127 -0.01017 2.07402 A16 2.09352 -0.00066 -0.00017 -0.00082 -0.00098 2.09254 A17 2.11441 0.00982 -0.00055 0.00991 0.00935 2.12376 A18 2.07411 -0.00923 0.00085 -0.00870 -0.00787 2.06624 A19 1.96482 0.00041 -0.00081 0.00551 0.00467 1.96949 A20 1.93558 0.00246 0.00010 0.01220 0.01227 1.94785 A21 1.85069 0.00020 -0.00020 -0.00214 -0.00240 1.84830 A22 1.95034 0.00387 -0.00019 -0.00925 -0.00946 1.94088 A23 1.96661 0.00765 -0.00174 0.00194 0.00021 1.96681 A24 1.98694 -0.02758 0.00041 -0.00441 -0.00403 1.98292 A25 1.89914 -0.00254 -0.00118 0.00276 0.00156 1.90070 A26 1.78914 0.01325 0.00186 0.00817 0.01002 1.79916 A27 1.93449 0.00259 -0.00279 0.02084 0.01805 1.95254 A28 2.15276 -0.01669 -0.00112 -0.00003 -0.00111 2.15165 A29 2.05925 -0.01367 -0.00674 0.00508 -0.00174 2.05751 D1 -0.01306 -0.00061 0.00076 -0.00120 -0.00043 -0.01349 D2 3.12138 -0.00144 0.00072 0.00010 0.00085 3.12222 D3 3.12859 0.00045 0.00065 0.00259 0.00325 3.13184 D4 -0.02016 -0.00038 0.00061 0.00389 0.00452 -0.01563 D5 -3.11334 0.00003 -0.00007 -0.00422 -0.00430 -3.11764 D6 -0.02376 -0.00195 0.00418 0.00428 0.00851 -0.01525 D7 0.02819 -0.00104 0.00004 -0.00802 -0.00799 0.02020 D8 3.11777 -0.00301 0.00429 0.00048 0.00482 3.12259 D9 -3.13411 0.00055 -0.00038 -0.00043 -0.00083 -3.13494 D10 -0.00466 0.00068 -0.00050 0.00128 0.00078 -0.00388 D11 0.00031 -0.00028 -0.00042 0.00087 0.00045 0.00076 D12 3.12976 -0.00016 -0.00054 0.00258 0.00206 3.13182 D13 -3.11392 -0.00049 -0.00056 -0.00112 -0.00171 -3.11563 D14 0.02142 0.00042 -0.00026 -0.00237 -0.00266 0.01876 D15 0.01555 -0.00036 -0.00069 0.00060 -0.00010 0.01546 D16 -3.13230 0.00055 -0.00038 -0.00065 -0.00104 -3.13334 D17 -0.01325 -0.00186 0.00090 -0.00177 -0.00083 -0.01408 D18 -3.12937 -0.00062 0.00087 -0.02058 -0.01978 3.13404 D19 3.12206 -0.00095 0.00121 -0.00302 -0.00178 3.12027 D20 0.00594 0.00029 0.00118 -0.02184 -0.02073 -0.01479 D21 -0.01153 0.00213 -0.00079 0.00694 0.00614 -0.00539 D22 -3.10230 0.00350 -0.00493 -0.00192 -0.00676 -3.10906 D23 3.10497 0.00144 -0.00079 0.02575 0.02487 3.12984 D24 0.01419 0.00280 -0.00492 0.01689 0.01197 0.02616 D25 -1.85914 -0.00051 0.00515 -0.00898 -0.00383 -1.86297 D26 0.28561 0.00477 0.00220 -0.01090 -0.00873 0.27688 D27 2.31350 0.00835 0.00366 -0.00204 0.00158 2.31508 D28 1.30787 0.00033 0.00514 -0.02797 -0.02279 1.28509 D29 -2.83057 0.00561 0.00218 -0.02989 -0.02768 -2.85825 D30 -0.80268 0.00919 0.00364 -0.02102 -0.01737 -0.82005 D31 -0.15118 0.00009 -0.00783 0.01873 0.01088 -0.14031 D32 1.91916 0.00229 -0.00855 0.02799 0.01946 1.93862 D33 2.93896 -0.00162 -0.00364 0.02736 0.02370 2.96266 D34 -1.27388 0.00058 -0.00436 0.03662 0.03228 -1.24160 D35 0.59017 -0.00694 0.01326 -0.02206 -0.00880 0.58137 D36 2.71938 -0.00371 0.01260 -0.01668 -0.00410 2.71528 D37 -1.73848 -0.00481 -0.02531 0.03716 0.01191 -1.72657 D38 -2.36624 0.00267 -0.02181 0.03739 0.01551 -2.35074 Item Value Threshold Converged? Maximum Force 0.027581 0.000450 NO RMS Force 0.006079 0.000300 NO Maximum Displacement 0.075200 0.001800 NO RMS Displacement 0.020163 0.001200 NO Predicted change in Energy=-3.615459D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.485897 -1.412422 0.543255 2 1 0 1.313704 -2.413322 0.933740 3 6 0 2.693352 -1.109160 -0.093007 4 1 0 3.463348 -1.874073 -0.184258 5 6 0 2.912480 0.168718 -0.617897 6 1 0 3.851709 0.398293 -1.117874 7 6 0 1.921876 1.150596 -0.513311 8 1 0 2.088779 2.136278 -0.945274 9 6 0 0.717957 0.861491 0.137271 10 6 0 0.499063 -0.425827 0.671693 11 6 0 -0.811419 -0.709848 1.320462 12 1 0 -0.956050 -1.781876 1.543512 13 1 0 -0.909427 -0.183189 2.287950 14 6 0 -0.365374 1.899470 0.275523 15 1 0 -0.430355 2.274634 1.315658 16 1 0 -0.222565 2.761248 -0.409300 17 16 0 -2.167814 -0.151666 0.183557 18 8 0 -1.671364 1.417954 -0.075995 19 8 0 -2.064731 -0.961052 -1.025284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088085 0.000000 3 C 1.398123 2.158350 0.000000 4 H 2.157014 2.482272 1.089180 0.000000 5 C 2.425576 3.410365 1.398749 2.159744 0.000000 6 H 3.411027 4.307640 2.159759 2.487190 1.088500 7 C 2.806326 3.894269 2.424526 3.410723 1.398684 8 H 3.895184 4.983000 3.409506 4.307145 2.157996 9 C 2.434180 3.422525 2.799764 3.888941 2.422012 10 C 1.401323 2.163895 2.422109 3.408380 2.800198 11 C 2.524939 2.750913 3.800100 4.679020 4.289119 12 H 2.664604 2.433584 4.055721 4.746026 4.841697 13 H 3.208200 3.427782 4.416605 5.300195 4.814017 14 C 3.803618 4.674690 4.306213 5.395381 3.812877 15 H 4.226466 5.016427 4.815802 5.884084 4.398643 16 H 4.609308 5.562378 4.856199 5.926449 4.073479 17 S 3.881815 4.218866 4.962280 5.900166 5.153093 18 O 4.285183 4.960733 5.043545 6.100363 4.781828 19 O 3.907813 4.166616 4.850818 5.665738 5.120056 6 7 8 9 10 6 H 0.000000 7 C 2.157710 0.000000 8 H 2.481592 1.089045 0.000000 9 C 3.407395 1.398663 2.162438 0.000000 10 C 3.888696 2.431818 3.421427 1.410925 0.000000 11 C 5.377566 3.780856 4.652434 2.491594 1.489608 12 H 5.911908 4.594819 5.551303 3.430336 2.171702 13 H 5.882701 4.200276 4.982259 2.892258 2.157546 14 C 4.688163 2.532703 2.751234 1.506692 2.512212 15 H 5.270560 3.184585 3.387771 2.168915 2.927627 16 H 4.762912 2.683961 2.453603 2.189155 3.441910 17 S 6.183109 4.348226 4.962613 3.058808 2.725009 18 O 5.712228 3.629614 3.925597 2.462517 2.944371 19 O 6.071297 4.540287 5.181843 3.523712 3.120775 11 12 13 14 15 11 C 0.000000 12 H 1.104496 0.000000 13 H 1.105897 1.764132 0.000000 14 C 2.845944 3.938147 2.946749 0.000000 15 H 3.008716 4.096773 2.686216 1.107633 0.000000 16 H 3.922670 4.999145 4.051747 1.109972 1.804287 17 S 1.855783 2.444470 2.452142 2.732107 3.191762 18 O 2.686474 3.656964 2.955071 1.435629 2.051999 19 O 2.671408 2.915756 3.594067 3.572464 4.315189 16 17 18 19 16 H 0.000000 17 S 3.552540 0.000000 18 O 2.003634 1.666594 0.000000 19 O 4.198634 1.458433 2.591439 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 1.575469 -1.437852 0.308852 2 1 0 1.448328 -2.497592 0.520312 3 6 0 2.793925 -0.966290 -0.188884 4 1 0 3.616773 -1.661145 -0.351399 5 6 0 2.957013 0.391025 -0.484851 6 1 0 3.905500 0.752446 -0.878018 7 6 0 1.899276 1.284922 -0.288741 8 1 0 2.024479 2.336237 -0.543850 9 6 0 0.682605 0.825133 0.225615 10 6 0 0.519841 -0.543041 0.529459 11 6 0 -0.803227 -1.003509 1.035810 12 1 0 -0.888826 -2.104064 1.072737 13 1 0 -0.989907 -0.650341 2.067039 14 6 0 -0.473109 1.763500 0.457809 15 1 0 -0.620924 1.957345 1.538284 16 1 0 -0.349548 2.733251 -0.067884 17 16 0 -2.127811 -0.342150 -0.083123 18 8 0 -1.722617 1.274145 -0.052379 19 8 0 -1.903842 -0.933529 -1.397329 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9497960 0.7856294 0.6547088 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 343.9922246462 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\fht14\Labs\Year3\Transition States\Method3\rotatedA_productopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003704 0.000493 0.000673 Ang= 0.44 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) = -0.759759533536E-01 A.U. after 14 cycles NFock= 13 Conv=0.54D-08 -V/T= 0.9978 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 0.001200354 0.000701463 0.000088537 2 1 -0.000036075 0.000068689 0.000006945 3 6 -0.000669419 0.000058249 0.000441121 4 1 -0.000010241 0.000003509 -0.000133112 5 6 -0.000344158 0.000536842 -0.000088031 6 1 -0.000045779 -0.000070172 -0.000007813 7 6 0.000342640 -0.000614092 0.000181065 8 1 0.000015546 0.000056995 0.000183263 9 6 -0.004598854 0.001226311 0.001061306 10 6 -0.005289807 0.000014058 0.000517507 11 6 -0.000264908 0.000642849 -0.002134725 12 1 0.000548785 0.000384897 -0.000600879 13 1 -0.000296785 0.000110778 -0.001645811 14 6 0.004741225 -0.002363110 -0.003002714 15 1 -0.000574429 -0.000362243 0.000318155 16 1 -0.000583885 -0.000697908 -0.000277105 17 16 0.003614459 -0.006039393 0.001535990 18 8 0.001907700 0.006026573 0.002187132 19 8 0.000343631 0.000315707 0.001369168 ------------------------------------------------------------------- Cartesian Forces: Max 0.006039393 RMS 0.001880490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.014816670 RMS 0.003203496 Search for a local minimum. Step number 27 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 24 25 26 27 DE= -4.46D-04 DEPred=-3.62D-04 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 8.65D-02 DXNew= 1.6116D+00 2.5951D-01 Trust test= 1.23D+00 RLast= 8.65D-02 DXMaxT set to 9.58D-01 ITU= 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 -1 0 -1 0 -1 ITU= 1 1 1 0 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00603 0.00792 0.00922 0.01143 0.01411 Eigenvalues --- 0.02172 0.02248 0.02289 0.02840 0.03015 Eigenvalues --- 0.03285 0.04155 0.04663 0.04997 0.06183 Eigenvalues --- 0.06638 0.08186 0.09783 0.10263 0.10938 Eigenvalues --- 0.11047 0.11135 0.11542 0.12891 0.14617 Eigenvalues --- 0.14797 0.15002 0.16051 0.16630 0.19993 Eigenvalues --- 0.24431 0.25596 0.26291 0.26357 0.26730 Eigenvalues --- 0.27407 0.27607 0.27866 0.28032 0.32592 Eigenvalues --- 0.39933 0.40278 0.43083 0.51635 0.58258 Eigenvalues --- 0.64103 0.66316 0.70990 0.72267 1.03069 Eigenvalues --- 8.31525 RFO step: Lambda=-4.72710139D-04 EMin= 6.02881684D-03 Quartic linear search produced a step of 0.32686. Iteration 1 RMS(Cart)= 0.02600293 RMS(Int)= 0.00057730 Iteration 2 RMS(Cart)= 0.00095124 RMS(Int)= 0.00005397 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00005397 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05618 -0.00005 -0.00005 0.00014 0.00009 2.05627 R2 2.64207 -0.00011 0.00056 -0.00197 -0.00142 2.64065 R3 2.64812 -0.00015 -0.00103 0.00240 0.00137 2.64949 R4 2.05825 0.00000 -0.00002 0.00022 0.00020 2.05845 R5 2.64325 0.00048 -0.00037 0.00088 0.00051 2.64376 R6 2.05697 -0.00005 -0.00006 -0.00028 -0.00034 2.05662 R7 2.64313 -0.00071 0.00057 -0.00209 -0.00152 2.64161 R8 2.05800 -0.00002 -0.00012 0.00014 0.00001 2.05801 R9 2.64309 -0.00078 -0.00123 0.00286 0.00163 2.64472 R10 2.66626 -0.00286 0.00003 0.00031 0.00035 2.66661 R11 2.84724 -0.00875 -0.00138 -0.01243 -0.01381 2.83343 R12 2.81495 -0.00211 0.00055 -0.00981 -0.00925 2.80570 R13 2.08720 -0.00057 0.00046 -0.00093 -0.00047 2.08673 R14 2.08984 -0.00136 -0.00076 -0.00193 -0.00268 2.08716 R15 2.09312 0.00074 -0.00011 0.00225 0.00226 2.09539 R16 2.09754 -0.00045 -0.00057 -0.00094 -0.00151 2.09603 R17 2.71295 -0.00599 0.00243 0.00546 0.00793 2.72088 R18 3.87772 -0.00077 0.00359 -0.01872 -0.01522 3.86249 R19 3.14941 0.00466 0.00178 0.00633 0.00811 3.15752 R20 2.75604 -0.00129 -0.00121 -0.00077 -0.00198 2.75406 A1 2.09383 0.00022 -0.00006 -0.00083 -0.00089 2.09295 A2 2.09820 0.00011 0.00040 -0.00226 -0.00186 2.09635 A3 2.09114 -0.00033 -0.00034 0.00309 0.00272 2.09386 A4 2.09017 -0.00013 -0.00028 0.00016 -0.00011 2.09006 A5 2.09929 0.00039 0.00037 0.00053 0.00089 2.10017 A6 2.09371 -0.00026 -0.00010 -0.00069 -0.00077 2.09294 A7 2.09466 0.00012 0.00002 0.00026 0.00029 2.09495 A8 2.09708 -0.00033 -0.00001 -0.00175 -0.00177 2.09531 A9 2.09140 0.00022 -0.00001 0.00149 0.00149 2.09289 A10 2.09113 0.00069 0.00045 0.00012 0.00056 2.09169 A11 2.09359 -0.00125 -0.00089 0.00129 0.00040 2.09399 A12 2.09844 0.00056 0.00045 -0.00140 -0.00096 2.09748 A13 2.09245 0.00242 0.00124 0.00125 0.00244 2.09490 A14 2.11669 0.00514 0.00216 -0.00673 -0.00461 2.11208 A15 2.07402 -0.00757 -0.00332 0.00553 0.00215 2.07618 A16 2.09254 -0.00089 -0.00032 -0.00421 -0.00457 2.08797 A17 2.12376 0.00273 0.00306 0.00136 0.00439 2.12815 A18 2.06624 -0.00188 -0.00257 0.00317 0.00057 2.06680 A19 1.96949 -0.00096 0.00153 -0.00057 0.00094 1.97043 A20 1.94785 0.00046 0.00401 0.00222 0.00620 1.95406 A21 1.84830 0.00074 -0.00078 0.00424 0.00342 1.85171 A22 1.94088 0.00305 -0.00309 0.00461 0.00141 1.94229 A23 1.96681 0.00415 0.00007 0.00837 0.00840 1.97522 A24 1.98292 -0.01482 -0.00132 0.00120 -0.00015 1.98277 A25 1.90070 -0.00160 0.00051 0.00670 0.00719 1.90789 A26 1.79916 0.00684 0.00328 -0.00459 -0.00131 1.79785 A27 1.95254 0.00087 0.00590 -0.00270 0.00320 1.95573 A28 2.15165 -0.01099 -0.00036 0.00037 -0.00013 2.15152 A29 2.05751 -0.00934 -0.00057 0.02495 0.02464 2.08216 D1 -0.01349 -0.00039 -0.00014 0.00318 0.00305 -0.01044 D2 3.12222 -0.00096 0.00028 0.00326 0.00356 3.12578 D3 3.13184 0.00032 0.00106 0.00563 0.00670 3.13854 D4 -0.01563 -0.00025 0.00148 0.00570 0.00721 -0.00842 D5 -3.11764 -0.00003 -0.00141 -0.01205 -0.01344 -3.13108 D6 -0.01525 -0.00133 0.00278 -0.00218 0.00063 -0.01463 D7 0.02020 -0.00074 -0.00261 -0.01450 -0.01709 0.00311 D8 3.12259 -0.00205 0.00158 -0.00463 -0.00303 3.11956 D9 -3.13494 0.00036 -0.00027 0.00299 0.00270 -3.13223 D10 -0.00388 0.00049 0.00026 0.00331 0.00357 -0.00031 D11 0.00076 -0.00021 0.00015 0.00307 0.00322 0.00398 D12 3.13182 -0.00008 0.00067 0.00339 0.00409 3.13591 D13 -3.11563 -0.00043 -0.00056 -0.00451 -0.00509 -3.12072 D14 0.01876 0.00024 -0.00087 -0.00351 -0.00440 0.01436 D15 0.01546 -0.00030 -0.00003 -0.00420 -0.00423 0.01122 D16 -3.13334 0.00037 -0.00034 -0.00320 -0.00354 -3.13688 D17 -0.01408 -0.00123 -0.00027 -0.00529 -0.00556 -0.01964 D18 3.13404 -0.00051 -0.00647 -0.01464 -0.02112 3.11291 D19 3.12027 -0.00056 -0.00058 -0.00428 -0.00486 3.11541 D20 -0.01479 0.00016 -0.00678 -0.01363 -0.02042 -0.03521 D21 -0.00539 0.00148 0.00201 0.01432 0.01629 0.01091 D22 -3.10906 0.00264 -0.00221 0.00480 0.00263 -3.10643 D23 3.12984 0.00082 0.00813 0.02340 0.03151 -3.12184 D24 0.02616 0.00197 0.00391 0.01388 0.01785 0.04401 D25 -1.86297 0.00020 -0.00125 -0.00169 -0.00300 -1.86596 D26 0.27688 0.00339 -0.00285 0.01658 0.01373 0.29061 D27 2.31508 0.00493 0.00052 0.01734 0.01785 2.33293 D28 1.28509 0.00088 -0.00745 -0.01094 -0.01840 1.26669 D29 -2.85825 0.00408 -0.00905 0.00734 -0.00167 -2.85992 D30 -0.82005 0.00561 -0.00568 0.00810 0.00245 -0.81760 D31 -0.14031 0.00067 0.00356 0.00268 0.00620 -0.13410 D32 1.93862 0.00129 0.00636 0.00930 0.01566 1.95428 D33 2.96266 -0.00060 0.00775 0.01225 0.01999 2.98265 D34 -1.24160 0.00003 0.01055 0.01886 0.02945 -1.21215 D35 0.58137 -0.00276 -0.00288 -0.06123 -0.06403 0.51733 D36 2.71528 -0.00131 -0.00134 -0.05339 -0.05471 2.66057 D37 -1.72657 -0.00113 0.00389 0.08049 0.08418 -1.64239 D38 -2.35074 0.00263 0.00507 0.06263 0.06791 -2.28282 Item Value Threshold Converged? Maximum Force 0.014817 0.000450 NO RMS Force 0.003203 0.000300 NO Maximum Displacement 0.131201 0.001800 NO RMS Displacement 0.025824 0.001200 NO Predicted change in Energy=-2.658069D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.485852 -1.410554 0.553540 2 1 0 1.321616 -2.407605 0.957207 3 6 0 2.688681 -1.108842 -0.090524 4 1 0 3.461594 -1.871502 -0.177114 5 6 0 2.901504 0.164585 -0.629355 6 1 0 3.836684 0.391625 -1.137618 7 6 0 1.908871 1.143373 -0.525836 8 1 0 2.070320 2.127434 -0.963548 9 6 0 0.708037 0.854622 0.132416 10 6 0 0.489354 -0.431281 0.670811 11 6 0 -0.815113 -0.712285 1.321787 12 1 0 -0.951971 -1.780369 1.566389 13 1 0 -0.928583 -0.163249 2.273394 14 6 0 -0.357422 1.897920 0.288884 15 1 0 -0.413647 2.262130 1.334683 16 1 0 -0.225752 2.762032 -0.393933 17 16 0 -2.157286 -0.163010 0.155475 18 8 0 -1.678370 1.426247 -0.036258 19 8 0 -1.995302 -0.935023 -1.069976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088132 0.000000 3 C 1.397371 2.157173 0.000000 4 H 2.156359 2.480644 1.089286 0.000000 5 C 2.425773 3.410189 1.399017 2.159600 0.000000 6 H 3.410905 4.306918 2.160027 2.486967 1.088319 7 C 2.804735 3.892779 2.422823 3.409110 1.397878 8 H 3.893651 4.981610 3.408521 4.306461 2.157621 9 C 2.431741 3.420363 2.797828 3.887112 2.422343 10 C 1.402047 2.163456 2.423996 3.409901 2.804275 11 C 2.524326 2.751843 3.798480 4.677682 4.288251 12 H 2.665635 2.435924 4.055941 4.746332 4.842872 13 H 3.216079 3.439895 4.423443 5.310063 4.816949 14 C 3.796538 4.669408 4.296895 5.386147 3.803710 15 H 4.207955 4.996003 4.797822 5.864293 4.387182 16 H 4.608445 5.562830 4.854857 5.925637 4.072086 17 S 3.871340 4.217077 4.943531 5.882293 5.129779 18 O 4.290408 4.968432 5.049827 6.108537 4.787359 19 O 3.870448 4.156912 4.788448 5.608200 5.038055 6 7 8 9 10 6 H 0.000000 7 C 2.157745 0.000000 8 H 2.482614 1.089051 0.000000 9 C 3.408194 1.399527 2.162638 0.000000 10 C 3.892583 2.434446 3.423098 1.411112 0.000000 11 C 5.376476 3.778527 4.648922 2.487928 1.484711 12 H 5.912734 4.594572 5.550292 3.428569 2.167837 13 H 5.886480 4.194531 4.971764 2.880689 2.156538 14 C 4.679140 2.523726 2.741385 1.499385 2.507603 15 H 5.260834 3.179188 3.386754 2.164416 2.917293 16 H 4.761857 2.682177 2.449311 2.187971 3.441264 17 S 6.156897 4.324865 4.936699 3.040753 2.709657 18 O 5.718326 3.631530 3.924819 2.459704 2.940983 19 O 5.981357 4.456276 5.091095 3.457834 3.075323 11 12 13 14 15 11 C 0.000000 12 H 1.104248 0.000000 13 H 1.104478 1.765072 0.000000 14 C 2.844212 3.938949 2.917691 0.000000 15 H 3.001414 4.084761 2.651188 1.108831 0.000000 16 H 3.919429 5.000366 4.020680 1.109173 1.809232 17 S 1.861025 2.461567 2.448529 2.739478 3.211248 18 O 2.676344 3.657666 2.902270 1.439826 2.043943 19 O 2.676376 2.958644 3.593278 3.543264 4.301837 16 17 18 19 16 H 0.000000 17 S 3.548034 0.000000 18 O 2.005581 1.670886 0.000000 19 O 4.154102 1.457386 2.597040 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 1.579179 -1.427144 0.329228 2 1 0 1.465654 -2.485044 0.557244 3 6 0 2.790943 -0.949385 -0.176757 4 1 0 3.620934 -1.637609 -0.331700 5 6 0 2.940284 0.405749 -0.490693 6 1 0 3.883378 0.771005 -0.892688 7 6 0 1.874826 1.290204 -0.299382 8 1 0 1.988421 2.340698 -0.563185 9 6 0 0.663312 0.823016 0.222773 10 6 0 0.509069 -0.544699 0.533903 11 6 0 -0.805798 -1.009580 1.043196 12 1 0 -0.878009 -2.109726 1.105063 13 1 0 -1.011879 -0.631514 2.060284 14 6 0 -0.482315 1.757768 0.471632 15 1 0 -0.623203 1.942073 1.555924 16 1 0 -0.375958 2.728314 -0.054671 17 16 0 -2.117162 -0.362627 -0.107974 18 8 0 -1.745215 1.263504 -0.011985 19 8 0 -1.831254 -0.912471 -1.427027 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9430361 0.7919311 0.6621527 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 344.4241777035 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\fht14\Labs\Year3\Transition States\Method3\rotatedA_productopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.002181 0.002382 -0.003467 Ang= -0.54 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) = -0.762620381242E-01 A.U. after 17 cycles NFock= 16 Conv=0.40D-08 -V/T= 0.9978 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 0.000259023 -0.000010265 -0.000335664 2 1 -0.000064070 -0.000002777 -0.000032028 3 6 -0.000281305 0.000001278 0.000382300 4 1 0.000001499 0.000019559 -0.000064851 5 6 -0.000411217 0.000262033 -0.000151558 6 1 0.000014240 -0.000028172 0.000015908 7 6 0.000242345 -0.000774529 0.000113881 8 1 0.000048115 0.000082141 0.000204230 9 6 -0.001086031 -0.000074364 0.000831413 10 6 -0.000579134 0.000928440 0.000605950 11 6 -0.003443173 -0.000092453 -0.002966830 12 1 -0.000186694 0.000767668 -0.000939767 13 1 -0.000102184 0.000076851 -0.000725255 14 6 -0.001293322 -0.001170825 -0.002238465 15 1 0.000204417 0.000313815 -0.000016144 16 1 -0.000291617 -0.000482828 -0.000159151 17 16 0.005545462 -0.003654164 0.002816702 18 8 0.001465895 0.004021977 0.001832311 19 8 -0.000042249 -0.000183383 0.000827019 ------------------------------------------------------------------- Cartesian Forces: Max 0.005545462 RMS 0.001392554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.016854749 RMS 0.003665158 Search for a local minimum. Step number 28 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 25 26 27 28 DE= -2.86D-04 DEPred=-2.66D-04 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 1.61D-01 DXNew= 1.6116D+00 4.8357D-01 Trust test= 1.08D+00 RLast= 1.61D-01 DXMaxT set to 9.58D-01 ITU= 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 -1 0 -1 0 ITU= -1 1 1 1 0 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00776 0.00917 0.00996 0.01158 0.01512 Eigenvalues --- 0.02178 0.02247 0.02295 0.02843 0.02998 Eigenvalues --- 0.03179 0.04237 0.04642 0.05021 0.06173 Eigenvalues --- 0.06687 0.08190 0.09786 0.10247 0.10938 Eigenvalues --- 0.11040 0.11138 0.11824 0.12888 0.14492 Eigenvalues --- 0.14796 0.15016 0.15359 0.16478 0.20108 Eigenvalues --- 0.22932 0.24862 0.26251 0.26288 0.26859 Eigenvalues --- 0.27395 0.27516 0.27844 0.28032 0.32717 Eigenvalues --- 0.39155 0.39980 0.43036 0.50795 0.54536 Eigenvalues --- 0.63148 0.64361 0.70038 0.71858 1.07946 Eigenvalues --- 7.16511 RFO step: Lambda=-3.46121902D-04 EMin= 7.75649942D-03 Quartic linear search produced a step of 0.06722. Iteration 1 RMS(Cart)= 0.01084777 RMS(Int)= 0.00004241 Iteration 2 RMS(Cart)= 0.00007785 RMS(Int)= 0.00000848 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000848 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05627 0.00000 0.00001 0.00017 0.00018 2.05645 R2 2.64065 0.00023 -0.00010 -0.00017 -0.00026 2.64039 R3 2.64949 -0.00036 0.00009 -0.00080 -0.00071 2.64878 R4 2.05845 -0.00001 0.00001 -0.00004 -0.00002 2.05843 R5 2.64376 0.00091 0.00003 -0.00093 -0.00090 2.64286 R6 2.05662 0.00000 -0.00002 -0.00011 -0.00013 2.05649 R7 2.64161 -0.00013 -0.00010 -0.00025 -0.00036 2.64125 R8 2.05801 0.00000 0.00000 0.00001 0.00001 2.05802 R9 2.64472 -0.00089 0.00011 -0.00177 -0.00166 2.64306 R10 2.66661 -0.00332 0.00002 -0.00400 -0.00397 2.66264 R11 2.83343 -0.00446 -0.00093 -0.00488 -0.00581 2.82761 R12 2.80570 0.00111 -0.00062 -0.00028 -0.00090 2.80479 R13 2.08673 -0.00093 -0.00003 0.00046 0.00043 2.08716 R14 2.08716 -0.00058 -0.00018 -0.00038 -0.00056 2.08660 R15 2.09539 0.00065 0.00015 0.00279 0.00295 2.09833 R16 2.09603 -0.00031 -0.00010 -0.00054 -0.00065 2.09539 R17 2.72088 -0.00696 0.00053 -0.01016 -0.00963 2.71125 R18 3.86249 -0.00083 -0.00102 -0.00113 -0.00216 3.86033 R19 3.15752 0.00249 0.00055 0.01539 0.01594 3.17345 R20 2.75406 -0.00060 -0.00013 -0.00217 -0.00230 2.75176 A1 2.09295 0.00056 -0.00006 -0.00012 -0.00018 2.09277 A2 2.09635 0.00047 -0.00012 -0.00062 -0.00075 2.09560 A3 2.09386 -0.00103 0.00018 0.00073 0.00091 2.09477 A4 2.09006 -0.00009 -0.00001 0.00039 0.00038 2.09045 A5 2.10017 0.00027 0.00006 -0.00004 0.00001 2.10018 A6 2.09294 -0.00018 -0.00005 -0.00034 -0.00039 2.09255 A7 2.09495 -0.00002 0.00002 0.00001 0.00003 2.09498 A8 2.09531 -0.00002 -0.00012 -0.00108 -0.00121 2.09411 A9 2.09289 0.00005 0.00010 0.00109 0.00120 2.09408 A10 2.09169 0.00085 0.00004 0.00069 0.00073 2.09242 A11 2.09399 -0.00161 0.00003 -0.00018 -0.00016 2.09384 A12 2.09748 0.00076 -0.00006 -0.00051 -0.00057 2.09691 A13 2.09490 0.00219 0.00016 0.00220 0.00234 2.09723 A14 2.11208 0.00736 -0.00031 -0.00131 -0.00164 2.11044 A15 2.07618 -0.00955 0.00014 -0.00098 -0.00086 2.07531 A16 2.08797 0.00018 -0.00031 -0.00145 -0.00178 2.08620 A17 2.12815 0.00382 0.00029 0.00164 0.00191 2.13006 A18 2.06680 -0.00405 0.00004 0.00005 0.00006 2.06687 A19 1.97043 0.00018 0.00006 -0.00055 -0.00049 1.96994 A20 1.95406 0.00019 0.00042 -0.00001 0.00040 1.95446 A21 1.85171 0.00046 0.00023 0.00451 0.00474 1.85645 A22 1.94229 0.00347 0.00009 -0.00199 -0.00190 1.94039 A23 1.97522 0.00387 0.00056 0.00445 0.00501 1.98023 A24 1.98277 -0.01685 -0.00001 0.00065 0.00064 1.98341 A25 1.90789 -0.00211 0.00048 -0.00308 -0.00260 1.90529 A26 1.79785 0.00869 -0.00009 -0.00413 -0.00422 1.79363 A27 1.95573 0.00151 0.00021 0.00658 0.00679 1.96253 A28 2.15152 -0.01291 -0.00001 -0.00885 -0.00887 2.14266 A29 2.08216 -0.01134 0.00166 -0.00972 -0.00805 2.07410 D1 -0.01044 -0.00056 0.00020 0.00172 0.00193 -0.00852 D2 3.12578 -0.00133 0.00024 0.00218 0.00242 3.12820 D3 3.13854 0.00018 0.00045 0.00333 0.00378 -3.14087 D4 -0.00842 -0.00059 0.00048 0.00379 0.00427 -0.00415 D5 -3.13108 0.00033 -0.00090 0.00454 0.00364 -3.12744 D6 -0.01463 -0.00212 0.00004 0.01594 0.01599 0.00136 D7 0.00311 -0.00042 -0.00115 0.00294 0.00179 0.00490 D8 3.11956 -0.00286 -0.00020 0.01434 0.01414 3.13370 D9 -3.13223 0.00051 0.00018 -0.00516 -0.00497 -3.13721 D10 -0.00031 0.00055 0.00024 -0.00253 -0.00229 -0.00260 D11 0.00398 -0.00026 0.00022 -0.00470 -0.00448 -0.00050 D12 3.13591 -0.00021 0.00027 -0.00207 -0.00180 3.13411 D13 -3.12072 -0.00029 -0.00034 -0.00597 -0.00631 -3.12702 D14 0.01436 0.00048 -0.00030 -0.00552 -0.00581 0.00856 D15 0.01122 -0.00025 -0.00028 -0.00335 -0.00363 0.00759 D16 -3.13688 0.00052 -0.00024 -0.00290 -0.00313 -3.14001 D17 -0.01964 -0.00151 -0.00037 0.01221 0.01185 -0.00779 D18 3.11291 -0.00017 -0.00142 0.00055 -0.00087 3.11205 D19 3.11541 -0.00074 -0.00033 0.01267 0.01236 3.12777 D20 -0.03521 0.00060 -0.00137 0.00101 -0.00036 -0.03558 D21 0.01091 0.00148 0.00110 -0.01093 -0.00985 0.00106 D22 -3.10643 0.00373 0.00018 -0.02196 -0.02178 -3.12821 D23 -3.12184 0.00009 0.00212 0.00050 0.00262 -3.11921 D24 0.04401 0.00233 0.00120 -0.01053 -0.00931 0.03471 D25 -1.86596 0.00102 -0.00020 0.01898 0.01877 -1.84720 D26 0.29061 0.00382 0.00092 0.01671 0.01762 0.30823 D27 2.33293 0.00599 0.00120 0.01496 0.01615 2.34909 D28 1.26669 0.00240 -0.00124 0.00745 0.00622 1.27291 D29 -2.85992 0.00520 -0.00011 0.00518 0.00508 -2.85485 D30 -0.81760 0.00737 0.00016 0.00343 0.00361 -0.81399 D31 -0.13410 0.00058 0.00042 -0.01153 -0.01113 -0.14523 D32 1.95428 0.00144 0.00105 -0.00609 -0.00504 1.94924 D33 2.98265 -0.00177 0.00134 -0.00029 0.00106 2.98371 D34 -1.21215 -0.00091 0.00198 0.00516 0.00715 -1.20501 D35 0.51733 -0.00162 -0.00430 0.00569 0.00139 0.51873 D36 2.66057 -0.00044 -0.00368 0.00874 0.00507 2.66564 D37 -1.64239 -0.00218 0.00566 -0.00809 -0.00243 -1.64483 D38 -2.28282 0.00279 0.00457 -0.00460 -0.00003 -2.28286 Item Value Threshold Converged? Maximum Force 0.016855 0.000450 NO RMS Force 0.003665 0.000300 NO Maximum Displacement 0.038841 0.001800 NO RMS Displacement 0.010871 0.001200 NO Predicted change in Energy=-1.747524D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.479562 -1.410458 0.544778 2 1 0 1.312486 -2.408849 0.944202 3 6 0 2.684772 -1.108528 -0.094412 4 1 0 3.456124 -1.872490 -0.183266 5 6 0 2.902571 0.166944 -0.625123 6 1 0 3.841473 0.395606 -1.125584 7 6 0 1.910577 1.145943 -0.520064 8 1 0 2.076474 2.134487 -0.945860 9 6 0 0.704729 0.852320 0.124865 10 6 0 0.483084 -0.431605 0.661262 11 6 0 -0.817112 -0.706252 1.322326 12 1 0 -0.957431 -1.774256 1.566346 13 1 0 -0.922648 -0.153545 2.272376 14 6 0 -0.356657 1.895174 0.282520 15 1 0 -0.406267 2.261940 1.329415 16 1 0 -0.231054 2.759616 -0.400467 17 16 0 -2.145807 -0.171654 0.165795 18 8 0 -1.674795 1.427433 -0.037139 19 8 0 -1.991015 -0.955577 -1.051549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088227 0.000000 3 C 1.397232 2.157018 0.000000 4 H 2.156461 2.480736 1.089274 0.000000 5 C 2.425247 3.409672 1.398542 2.158924 0.000000 6 H 3.410367 4.306363 2.159558 2.486105 1.088248 7 C 2.802650 3.890802 2.421404 3.407798 1.397687 8 H 3.891650 4.979750 3.407657 4.305908 2.157900 9 C 2.428345 3.417003 2.795277 3.884548 2.421308 10 C 1.401674 2.162743 2.424190 3.410036 2.804811 11 C 2.524915 2.752635 3.798968 4.678404 4.288481 12 H 2.667374 2.437682 4.057950 4.748712 4.844627 13 H 3.214816 3.441841 4.418955 5.306468 4.809420 14 C 3.790473 4.663526 4.291223 5.380479 3.799101 15 H 4.202203 4.991870 4.789766 5.856602 4.376944 16 H 4.605346 5.559108 4.853683 5.924430 4.073331 17 S 3.849878 4.191748 4.927467 5.864838 5.121164 18 O 4.282781 4.960235 5.043827 6.102227 4.784019 19 O 3.847087 4.124093 4.775196 5.591599 5.038758 6 7 8 9 10 6 H 0.000000 7 C 2.158245 0.000000 8 H 2.484195 1.089056 0.000000 9 C 3.407546 1.398648 2.161501 0.000000 10 C 3.893054 2.433500 3.421484 1.409011 0.000000 11 C 5.376688 3.776945 4.646214 2.485772 1.484233 12 H 5.914751 4.594142 5.549237 3.426303 2.167251 13 H 5.877462 4.184920 4.958515 2.876096 2.156175 14 C 4.675014 2.519094 2.736114 1.496309 2.502501 15 H 5.249144 3.167615 3.370033 2.161546 2.914199 16 H 4.764432 2.684180 2.452127 2.188479 3.438190 17 S 6.151176 4.319805 4.937785 3.029151 2.687775 18 O 5.716519 3.628683 3.923992 2.453392 2.932614 19 O 5.987412 4.463326 5.109221 3.452460 3.054413 11 12 13 14 15 11 C 0.000000 12 H 1.104477 0.000000 13 H 1.104183 1.768161 0.000000 14 C 2.839125 3.933682 2.911549 0.000000 15 H 2.996499 4.080539 2.643935 1.110390 0.000000 16 H 3.914552 4.995195 4.013589 1.108832 1.808555 17 S 1.840866 2.437646 2.436007 2.736140 3.209733 18 O 2.671400 3.651930 2.898116 1.434730 2.042801 19 O 2.659980 2.931196 3.582337 3.546498 4.304977 16 17 18 19 16 H 0.000000 17 S 3.546728 0.000000 18 O 1.997775 1.679319 0.000000 19 O 4.162214 1.456167 2.609168 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 1.565095 -1.428344 0.328477 2 1 0 1.444169 -2.485649 0.555896 3 6 0 2.782127 -0.958040 -0.171429 4 1 0 3.608325 -1.651304 -0.324076 5 6 0 2.942155 0.396205 -0.481803 6 1 0 3.890867 0.756530 -0.874735 7 6 0 1.880411 1.285798 -0.295112 8 1 0 2.002399 2.337524 -0.550128 9 6 0 0.661832 0.822731 0.211693 10 6 0 0.498224 -0.540975 0.526095 11 6 0 -0.816576 -0.993473 1.045223 12 1 0 -0.896887 -2.093087 1.110555 13 1 0 -1.015862 -0.606114 2.059846 14 6 0 -0.476529 1.762795 0.455318 15 1 0 -0.612977 1.954801 1.540437 16 1 0 -0.370936 2.730751 -0.075172 17 16 0 -2.108568 -0.361030 -0.103498 18 8 0 -1.738055 1.274937 -0.023219 19 8 0 -1.828499 -0.930832 -1.413959 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9462570 0.7964681 0.6636889 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 344.7387142154 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\fht14\Labs\Year3\Transition States\Method3\rotatedA_productopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003212 0.000599 0.001359 Ang= 0.41 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) = -0.763677035678E-01 A.U. after 14 cycles NFock= 13 Conv=0.95D-08 -V/T= 0.9978 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 0.000112270 -0.000872746 -0.000374712 2 1 0.000022279 -0.000023266 0.000058087 3 6 -0.000182415 -0.000473736 0.000299390 4 1 0.000011319 -0.000035268 0.000027168 5 6 -0.000166239 0.000539261 -0.000135324 6 1 0.000021721 0.000040981 -0.000043904 7 6 0.001009212 -0.000599738 -0.000817951 8 1 0.000070406 0.000043697 0.000004585 9 6 0.000371151 0.000790990 0.000993265 10 6 0.001653751 -0.000274493 0.001839417 11 6 -0.000727258 -0.002020683 -0.001120178 12 1 0.000418830 0.000131758 0.000148427 13 1 0.000128292 0.000035790 0.000035695 14 6 -0.001580970 0.001711690 -0.001074210 15 1 0.000282484 0.000302825 -0.000333611 16 1 0.000494942 -0.000031916 -0.000358938 17 16 -0.001056287 0.000858475 0.000290683 18 8 -0.001268977 0.000232597 0.001315978 19 8 0.000385486 -0.000356220 -0.000753869 ------------------------------------------------------------------- Cartesian Forces: Max 0.002020683 RMS 0.000738966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004739816 RMS 0.001143837 Search for a local minimum. Step number 29 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 25 26 27 28 29 DE= -1.06D-04 DEPred=-1.75D-04 R= 6.05D-01 TightC=F SS= 1.41D+00 RLast= 5.97D-02 DXNew= 1.6116D+00 1.7917D-01 Trust test= 6.05D-01 RLast= 5.97D-02 DXMaxT set to 9.58D-01 ITU= 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 -1 0 -1 ITU= 0 -1 1 1 1 0 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00484 0.00819 0.00928 0.01160 0.01435 Eigenvalues --- 0.02163 0.02257 0.02298 0.02846 0.03014 Eigenvalues --- 0.04105 0.04281 0.04741 0.05252 0.06161 Eigenvalues --- 0.06765 0.08125 0.09829 0.10262 0.10938 Eigenvalues --- 0.11051 0.11141 0.11918 0.12770 0.14487 Eigenvalues --- 0.14794 0.15012 0.15797 0.17105 0.20383 Eigenvalues --- 0.22426 0.25524 0.26263 0.26383 0.26893 Eigenvalues --- 0.27425 0.27555 0.27850 0.28032 0.33181 Eigenvalues --- 0.39459 0.40017 0.43116 0.52163 0.55240 Eigenvalues --- 0.64034 0.66174 0.70190 0.71757 1.14750 Eigenvalues --- 7.46079 RFO step: Lambda=-1.84844768D-04 EMin= 4.84411655D-03 Quartic linear search produced a step of -0.28355. Iteration 1 RMS(Cart)= 0.01829659 RMS(Int)= 0.00038126 Iteration 2 RMS(Cart)= 0.00090097 RMS(Int)= 0.00004533 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00004533 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05645 0.00004 -0.00005 0.00009 0.00004 2.05649 R2 2.64039 -0.00054 0.00007 -0.00057 -0.00050 2.63989 R3 2.64878 0.00067 0.00020 -0.00007 0.00013 2.64891 R4 2.05843 0.00003 0.00001 -0.00004 -0.00003 2.05840 R5 2.64286 0.00015 0.00025 -0.00041 -0.00015 2.64271 R6 2.05649 0.00005 0.00004 -0.00005 -0.00001 2.05648 R7 2.64125 -0.00021 0.00010 -0.00070 -0.00060 2.64065 R8 2.05802 0.00005 0.00000 0.00024 0.00024 2.05826 R9 2.64306 0.00140 0.00047 0.00035 0.00082 2.64388 R10 2.66264 0.00319 0.00113 -0.00210 -0.00097 2.66167 R11 2.82761 0.00374 0.00165 -0.00417 -0.00252 2.82509 R12 2.80479 0.00008 0.00026 -0.00173 -0.00147 2.80332 R13 2.08716 -0.00015 -0.00012 0.00014 0.00002 2.08718 R14 2.08660 0.00004 0.00016 -0.00077 -0.00062 2.08599 R15 2.09833 0.00026 -0.00084 0.00267 0.00190 2.10023 R16 2.09539 0.00025 0.00018 -0.00043 -0.00025 2.09514 R17 2.71125 0.00188 0.00273 -0.00970 -0.00700 2.70425 R18 3.86033 -0.00064 0.00061 -0.01132 -0.01072 3.84961 R19 3.17345 -0.00035 -0.00452 0.01217 0.00765 3.18110 R20 2.75176 0.00086 0.00065 -0.00134 -0.00069 2.75107 A1 2.09277 -0.00018 0.00005 -0.00018 -0.00013 2.09264 A2 2.09560 -0.00016 0.00021 -0.00092 -0.00071 2.09490 A3 2.09477 0.00035 -0.00026 0.00109 0.00081 2.09559 A4 2.09045 0.00000 -0.00011 0.00072 0.00062 2.09106 A5 2.10018 -0.00006 0.00000 -0.00066 -0.00067 2.09952 A6 2.09255 0.00006 0.00011 -0.00006 0.00005 2.09260 A7 2.09498 -0.00014 -0.00001 0.00007 0.00006 2.09504 A8 2.09411 0.00036 0.00034 -0.00085 -0.00051 2.09359 A9 2.09408 -0.00022 -0.00034 0.00080 0.00046 2.09454 A10 2.09242 -0.00055 -0.00021 -0.00045 -0.00065 2.09177 A11 2.09384 0.00100 0.00004 0.00160 0.00165 2.09548 A12 2.09691 -0.00045 0.00016 -0.00115 -0.00098 2.09592 A13 2.09723 -0.00203 -0.00066 -0.00107 -0.00174 2.09549 A14 2.11044 -0.00255 0.00047 -0.00506 -0.00459 2.10585 A15 2.07531 0.00458 0.00024 0.00594 0.00619 2.08151 A16 2.08620 0.00039 0.00050 -0.00005 0.00045 2.08664 A17 2.13006 -0.00260 -0.00054 -0.00050 -0.00103 2.12903 A18 2.06687 0.00221 -0.00002 0.00056 0.00056 2.06742 A19 1.96994 -0.00056 0.00014 -0.00193 -0.00179 1.96815 A20 1.95446 -0.00021 -0.00011 0.00164 0.00152 1.95599 A21 1.85645 0.00009 -0.00134 0.00216 0.00081 1.85727 A22 1.94039 -0.00075 0.00054 -0.01016 -0.00963 1.93076 A23 1.98023 -0.00161 -0.00142 -0.00319 -0.00469 1.97554 A24 1.98341 0.00474 -0.00018 0.01209 0.01193 1.99534 A25 1.90529 0.00037 0.00074 0.00042 0.00115 1.90643 A26 1.79363 -0.00110 0.00120 0.00537 0.00656 1.80019 A27 1.96253 -0.00056 -0.00193 0.00566 0.00374 1.96626 A28 2.14266 0.00144 0.00251 0.00139 0.00384 2.14650 A29 2.07410 0.00134 0.00228 0.02882 0.03129 2.10540 D1 -0.00852 -0.00008 -0.00055 0.00266 0.00211 -0.00641 D2 3.12820 -0.00020 -0.00069 0.00273 0.00204 3.13024 D3 -3.14087 -0.00002 -0.00107 0.00532 0.00424 -3.13663 D4 -0.00415 -0.00014 -0.00121 0.00539 0.00417 0.00002 D5 -3.12744 0.00010 -0.00103 -0.00762 -0.00865 -3.13610 D6 0.00136 -0.00049 -0.00453 -0.00590 -0.01043 -0.00907 D7 0.00490 0.00004 -0.00051 -0.01028 -0.01079 -0.00589 D8 3.13370 -0.00055 -0.00401 -0.00856 -0.01257 3.12113 D9 -3.13721 0.00009 0.00141 0.00004 0.00145 -3.13575 D10 -0.00260 0.00008 0.00065 0.00255 0.00320 0.00060 D11 -0.00050 -0.00003 0.00127 0.00012 0.00139 0.00089 D12 3.13411 -0.00004 0.00051 0.00262 0.00313 3.13724 D13 -3.12702 -0.00005 0.00179 -0.00765 -0.00586 -3.13288 D14 0.00856 0.00008 0.00165 -0.00549 -0.00384 0.00472 D15 0.00759 -0.00005 0.00103 -0.00515 -0.00412 0.00348 D16 -3.14001 0.00008 0.00089 -0.00298 -0.00210 3.14107 D17 -0.00779 -0.00017 -0.00336 0.00052 -0.00284 -0.01063 D18 3.11205 -0.00010 0.00025 -0.00964 -0.00937 3.10267 D19 3.12777 -0.00004 -0.00350 0.00270 -0.00082 3.12695 D20 -0.03558 0.00003 0.00010 -0.00747 -0.00735 -0.04292 D21 0.00106 0.00011 0.00279 0.00734 0.01013 0.01119 D22 -3.12821 0.00072 0.00617 0.00569 0.01186 -3.11634 D23 -3.11921 0.00013 -0.00074 0.01744 0.01670 -3.10251 D24 0.03471 0.00073 0.00264 0.01579 0.01843 0.05314 D25 -1.84720 0.00075 -0.00532 0.02596 0.02058 -1.82662 D26 0.30823 -0.00055 -0.00500 0.01622 0.01125 0.31949 D27 2.34909 0.00023 -0.00458 0.02951 0.02497 2.37405 D28 1.27291 0.00074 -0.00176 0.01584 0.01401 1.28692 D29 -2.85485 -0.00056 -0.00144 0.00610 0.00468 -2.85017 D30 -0.81399 0.00023 -0.00102 0.01938 0.01839 -0.79560 D31 -0.14523 0.00065 0.00316 -0.00547 -0.00232 -0.14755 D32 1.94924 0.00022 0.00143 -0.00287 -0.00144 1.94780 D33 2.98371 0.00005 -0.00030 -0.00378 -0.00408 2.97963 D34 -1.20501 -0.00037 -0.00203 -0.00117 -0.00320 -1.20820 D35 0.51873 0.00015 -0.00039 -0.06487 -0.06528 0.45344 D36 2.66564 0.00007 -0.00144 -0.05849 -0.05984 2.60579 D37 -1.64483 0.00086 0.00069 0.05153 0.05199 -1.59283 D38 -2.28286 -0.00025 0.00001 0.03790 0.03814 -2.24471 Item Value Threshold Converged? Maximum Force 0.004740 0.000450 NO RMS Force 0.001144 0.000300 NO Maximum Displacement 0.076925 0.001800 NO RMS Displacement 0.018601 0.001200 NO Predicted change in Energy=-1.141599D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.487665 -1.408452 0.558278 2 1 0 1.327697 -2.403374 0.969162 3 6 0 2.689546 -1.106278 -0.086467 4 1 0 3.465091 -1.866532 -0.170298 5 6 0 2.898479 0.165431 -0.629417 6 1 0 3.834191 0.394619 -1.135567 7 6 0 1.902309 1.140023 -0.527130 8 1 0 2.063614 2.127377 -0.957750 9 6 0 0.698651 0.846397 0.122808 10 6 0 0.483594 -0.436063 0.664017 11 6 0 -0.818184 -0.718529 1.316876 12 1 0 -0.951001 -1.787545 1.560715 13 1 0 -0.935353 -0.165451 2.264967 14 6 0 -0.356111 1.893598 0.283413 15 1 0 -0.378437 2.269623 1.329025 16 1 0 -0.230590 2.749624 -0.409898 17 16 0 -2.154456 -0.168956 0.155539 18 8 0 -1.684270 1.440253 0.003568 19 8 0 -1.993369 -0.919518 -1.081420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088248 0.000000 3 C 1.396969 2.156720 0.000000 4 H 2.156589 2.480932 1.089259 0.000000 5 C 2.424484 3.409042 1.398461 2.158868 0.000000 6 H 3.409745 4.305945 2.159518 2.486118 1.088243 7 C 2.800851 3.889053 2.420702 3.407197 1.397372 8 H 3.890006 4.978180 3.406972 4.305291 2.157322 9 C 2.428276 3.416581 2.796498 3.885755 2.422561 10 C 1.401742 2.162391 2.424590 3.410520 2.804716 11 C 2.523569 2.750347 3.797879 4.677183 4.287543 12 H 2.663772 2.433442 4.053506 4.743892 4.840381 13 H 3.213854 3.436394 4.422023 5.309247 4.815102 14 C 3.791912 4.665772 4.290932 5.380150 3.796337 15 H 4.195786 4.987714 4.776279 5.841956 4.359047 16 H 4.602104 5.557288 4.847657 5.918139 4.064150 17 S 3.868281 4.216633 4.939787 5.879392 5.124464 18 O 4.299302 4.977729 5.061935 6.122171 4.798690 19 O 3.878822 4.175667 4.791085 5.614424 5.031063 6 7 8 9 10 6 H 0.000000 7 C 2.158238 0.000000 8 H 2.483750 1.089184 0.000000 9 C 3.408699 1.399082 2.161398 0.000000 10 C 3.892947 2.432207 3.420207 1.408495 0.000000 11 C 5.375701 3.775666 4.645198 2.485071 1.483455 12 H 5.910147 4.590330 5.545916 3.424409 2.165325 13 H 5.884374 4.189558 4.963544 2.877959 2.156313 14 C 4.671089 2.515018 2.729507 1.494974 2.505451 15 H 5.228392 3.150096 3.348610 2.154216 2.916516 16 H 4.753430 2.674662 2.439407 2.183927 3.436852 17 S 6.152111 4.317037 4.929978 3.028569 2.699853 18 O 5.731003 3.638039 3.929746 2.458697 2.942174 19 O 5.974139 4.441312 5.075231 3.437381 3.068489 11 12 13 14 15 11 C 0.000000 12 H 1.104488 0.000000 13 H 1.103857 1.768447 0.000000 14 C 2.846887 3.941600 2.915778 0.000000 15 H 3.020360 4.103915 2.667532 1.111394 0.000000 16 H 3.918558 4.998821 4.018613 1.108699 1.810003 17 S 1.853742 2.458181 2.436372 2.739439 3.236970 18 O 2.671184 3.658015 2.872819 1.431028 2.037128 19 O 2.678298 2.969997 3.589752 3.529448 4.311481 16 17 18 19 16 H 0.000000 17 S 3.541057 0.000000 18 O 1.999647 1.683367 0.000000 19 O 4.125643 1.455803 2.615580 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 1.583529 -1.423187 0.335391 2 1 0 1.474974 -2.479945 0.571533 3 6 0 2.794143 -0.943446 -0.170359 4 1 0 3.627537 -1.628476 -0.320934 5 6 0 2.938344 0.410482 -0.489385 6 1 0 3.881544 0.778690 -0.888222 7 6 0 1.868318 1.289360 -0.301594 8 1 0 1.979882 2.341969 -0.558285 9 6 0 0.655005 0.817074 0.210507 10 6 0 0.505606 -0.547548 0.525698 11 6 0 -0.806393 -1.015626 1.035798 12 1 0 -0.872967 -2.116378 1.097488 13 1 0 -1.017735 -0.633062 2.049444 14 6 0 -0.482048 1.754175 0.463286 15 1 0 -0.591316 1.952627 1.551346 16 1 0 -0.381507 2.717977 -0.075409 17 16 0 -2.112034 -0.371207 -0.111539 18 8 0 -1.754899 1.268100 0.025769 19 8 0 -1.825963 -0.898326 -1.438065 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9455379 0.7927380 0.6630756 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 344.5690893701 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\fht14\Labs\Year3\Transition States\Method3\rotatedA_productopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.004705 -0.000544 -0.002121 Ang= -0.59 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) = -0.764479979019E-01 A.U. after 15 cycles NFock= 14 Conv=0.87D-08 -V/T= 0.9978 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 -0.000005280 -0.001248089 -0.000665274 2 1 0.000024507 -0.000049806 0.000006262 3 6 -0.000097981 -0.000549749 0.000414244 4 1 0.000007035 -0.000037912 0.000073579 5 6 -0.000088480 0.000590207 -0.000126485 6 1 0.000008404 0.000059200 -0.000053326 7 6 0.001150080 -0.000297498 -0.000810418 8 1 0.000071987 0.000016056 -0.000073465 9 6 0.001384115 -0.000067966 0.000256805 10 6 0.000760228 -0.000172951 0.001658632 11 6 -0.003377445 -0.001248582 -0.003113730 12 1 -0.000339514 0.000787785 -0.000540299 13 1 0.000225130 -0.000000289 0.000138354 14 6 -0.000274862 0.002758385 0.000396303 15 1 0.000017949 0.000711379 -0.000352783 16 1 0.000035746 0.000201741 -0.000484575 17 16 0.003274324 0.001154220 0.002930887 18 8 -0.003514407 -0.002478189 0.000315059 19 8 0.000738464 -0.000127942 0.000030231 ------------------------------------------------------------------- Cartesian Forces: Max 0.003514407 RMS 0.001203812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.010321637 RMS 0.002347666 Search for a local minimum. Step number 30 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 25 26 27 28 29 30 DE= -8.03D-05 DEPred=-1.14D-04 R= 7.03D-01 TightC=F SS= 1.41D+00 RLast= 1.30D-01 DXNew= 1.6116D+00 3.9113D-01 Trust test= 7.03D-01 RLast= 1.30D-01 DXMaxT set to 9.58D-01 ITU= 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 -1 0 ITU= -1 0 -1 1 1 1 0 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00537 0.00898 0.00949 0.01215 0.01293 Eigenvalues --- 0.02169 0.02272 0.02295 0.02843 0.03015 Eigenvalues --- 0.03791 0.04266 0.04764 0.05416 0.06182 Eigenvalues --- 0.07234 0.08709 0.09706 0.10252 0.10939 Eigenvalues --- 0.11049 0.11142 0.11942 0.13035 0.14468 Eigenvalues --- 0.14793 0.15028 0.16687 0.17914 0.20424 Eigenvalues --- 0.22449 0.25829 0.26264 0.26442 0.26917 Eigenvalues --- 0.27443 0.27563 0.27871 0.28032 0.33508 Eigenvalues --- 0.39465 0.40013 0.43202 0.51884 0.56777 Eigenvalues --- 0.64042 0.66743 0.70025 0.72714 1.18563 Eigenvalues --- 7.97669 RFO step: Lambda=-1.28388761D-04 EMin= 5.36637088D-03 Quartic linear search produced a step of -0.23938. Iteration 1 RMS(Cart)= 0.00944872 RMS(Int)= 0.00005189 Iteration 2 RMS(Cart)= 0.00006099 RMS(Int)= 0.00000888 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000888 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05649 0.00004 -0.00001 0.00008 0.00007 2.05656 R2 2.63989 0.00027 0.00012 -0.00161 -0.00149 2.63839 R3 2.64891 0.00051 -0.00003 0.00206 0.00203 2.65094 R4 2.05840 0.00003 0.00001 0.00004 0.00005 2.05845 R5 2.64271 0.00145 0.00004 0.00134 0.00138 2.64409 R6 2.05648 0.00004 0.00000 0.00006 0.00006 2.05654 R7 2.64065 0.00026 0.00014 -0.00171 -0.00156 2.63909 R8 2.05826 0.00005 -0.00006 0.00017 0.00011 2.05837 R9 2.64388 0.00086 -0.00020 0.00226 0.00207 2.64595 R10 2.66167 0.00049 0.00023 0.00042 0.00065 2.66232 R11 2.82509 0.00166 0.00060 -0.00268 -0.00208 2.82301 R12 2.80332 0.00160 0.00035 -0.00282 -0.00247 2.80086 R13 2.08718 -0.00084 -0.00001 -0.00051 -0.00052 2.08666 R14 2.08599 0.00009 0.00015 -0.00028 -0.00013 2.08585 R15 2.10023 0.00023 -0.00045 0.00083 0.00037 2.10060 R16 2.09514 0.00046 0.00006 0.00103 0.00109 2.09623 R17 2.70425 -0.00060 0.00167 0.00166 0.00335 2.70760 R18 3.84961 -0.00021 0.00257 -0.00371 -0.00115 3.84847 R19 3.18110 -0.00183 -0.00183 0.00218 0.00035 3.18146 R20 2.75107 0.00012 0.00016 0.00028 0.00045 2.75152 A1 2.09264 0.00036 0.00003 0.00015 0.00018 2.09282 A2 2.09490 0.00045 0.00017 -0.00088 -0.00072 2.09418 A3 2.09559 -0.00082 -0.00019 0.00075 0.00056 2.09614 A4 2.09106 -0.00023 -0.00015 0.00048 0.00033 2.09140 A5 2.09952 0.00035 0.00016 -0.00025 -0.00009 2.09943 A6 2.09260 -0.00012 -0.00001 -0.00024 -0.00025 2.09234 A7 2.09504 -0.00015 -0.00001 -0.00023 -0.00025 2.09479 A8 2.09359 0.00043 0.00012 -0.00007 0.00005 2.09365 A9 2.09454 -0.00028 -0.00011 0.00030 0.00019 2.09474 A10 2.09177 0.00040 0.00016 -0.00032 -0.00016 2.09161 A11 2.09548 -0.00096 -0.00039 0.00115 0.00076 2.09624 A12 2.09592 0.00057 0.00024 -0.00083 -0.00059 2.09533 A13 2.09549 0.00049 0.00042 -0.00130 -0.00088 2.09461 A14 2.10585 0.00470 0.00110 -0.00350 -0.00240 2.10344 A15 2.08151 -0.00516 -0.00148 0.00476 0.00328 2.08479 A16 2.08664 0.00051 -0.00011 -0.00026 -0.00037 2.08628 A17 2.12903 0.00185 0.00025 -0.00313 -0.00289 2.12614 A18 2.06742 -0.00239 -0.00013 0.00336 0.00322 2.07064 A19 1.96815 0.00058 0.00043 -0.00253 -0.00210 1.96605 A20 1.95599 -0.00034 -0.00036 -0.00161 -0.00198 1.95401 A21 1.85727 0.00008 -0.00019 0.00170 0.00151 1.85877 A22 1.93076 0.00385 0.00230 0.00275 0.00505 1.93581 A23 1.97554 0.00156 0.00112 -0.00015 0.00099 1.97653 A24 1.99534 -0.01032 -0.00286 0.00472 0.00186 1.99719 A25 1.90643 -0.00138 -0.00027 -0.00303 -0.00331 1.90312 A26 1.80019 0.00625 -0.00157 -0.00100 -0.00257 1.79762 A27 1.96626 -0.00038 -0.00089 -0.00152 -0.00242 1.96385 A28 2.14650 -0.00781 -0.00092 0.00151 0.00061 2.14710 A29 2.10540 -0.00734 -0.00749 0.01495 0.00742 2.11282 D1 -0.00641 -0.00043 -0.00050 0.00095 0.00045 -0.00596 D2 3.13024 -0.00105 -0.00049 -0.00033 -0.00081 3.12943 D3 -3.13663 -0.00001 -0.00102 -0.00024 -0.00125 -3.13788 D4 0.00002 -0.00063 -0.00100 -0.00152 -0.00251 -0.00249 D5 -3.13610 0.00035 0.00207 0.00164 0.00371 -3.13238 D6 -0.00907 -0.00182 0.00250 -0.00125 0.00125 -0.00782 D7 -0.00589 -0.00007 0.00258 0.00284 0.00542 -0.00047 D8 3.12113 -0.00224 0.00301 -0.00005 0.00296 3.12409 D9 -3.13575 0.00050 -0.00035 0.00063 0.00028 -3.13547 D10 0.00060 0.00040 -0.00077 0.00055 -0.00022 0.00038 D11 0.00089 -0.00012 -0.00033 -0.00065 -0.00098 -0.00009 D12 3.13724 -0.00022 -0.00075 -0.00073 -0.00148 3.13576 D13 -3.13288 0.00000 0.00140 -0.00188 -0.00048 -3.13335 D14 0.00472 0.00054 0.00092 -0.00092 -0.00001 0.00471 D15 0.00348 -0.00010 0.00099 -0.00196 -0.00098 0.00250 D16 3.14107 0.00044 0.00050 -0.00101 -0.00051 3.14057 D17 -0.01063 -0.00125 0.00068 0.00227 0.00295 -0.00768 D18 3.10267 0.00002 0.00224 0.00060 0.00284 3.10552 D19 3.12695 -0.00071 0.00020 0.00323 0.00343 3.13038 D20 -0.04292 0.00056 0.00176 0.00156 0.00332 -0.03961 D21 0.01119 0.00102 -0.00243 -0.00323 -0.00565 0.00554 D22 -3.11634 0.00307 -0.00284 -0.00039 -0.00322 -3.11956 D23 -3.10251 -0.00039 -0.00400 -0.00145 -0.00545 -3.10796 D24 0.05314 0.00167 -0.00441 0.00139 -0.00302 0.05012 D25 -1.82662 0.00048 -0.00493 0.02011 0.01519 -1.81142 D26 0.31949 0.00272 -0.00269 0.01811 0.01541 0.33490 D27 2.37405 0.00463 -0.00598 0.02009 0.01411 2.38816 D28 1.28692 0.00182 -0.00335 0.01836 0.01502 1.30193 D29 -2.85017 0.00406 -0.00112 0.01636 0.01523 -2.83493 D30 -0.79560 0.00597 -0.00440 0.01834 0.01393 -0.78167 D31 -0.14755 0.00061 0.00055 -0.00735 -0.00680 -0.15435 D32 1.94780 0.00087 0.00034 -0.00810 -0.00776 1.94005 D33 2.97963 -0.00152 0.00098 -0.01024 -0.00927 2.97036 D34 -1.20820 -0.00125 0.00077 -0.01099 -0.01022 -1.21843 D35 0.45344 0.00073 0.01563 -0.02427 -0.00863 0.44481 D36 2.60579 0.00106 0.01433 -0.02242 -0.00812 2.59768 D37 -1.59283 -0.00060 -0.01245 0.01730 0.00489 -1.58794 D38 -2.24471 0.00244 -0.00913 0.01086 0.00169 -2.24302 Item Value Threshold Converged? Maximum Force 0.010322 0.000450 NO RMS Force 0.002348 0.000300 NO Maximum Displacement 0.034289 0.001800 NO RMS Displacement 0.009459 0.001200 NO Predicted change in Energy=-7.130008D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.486105 -1.409517 0.554711 2 1 0 1.323936 -2.405613 0.961967 3 6 0 2.689409 -1.106446 -0.085226 4 1 0 3.464619 -1.866993 -0.169847 5 6 0 2.900599 0.167244 -0.624531 6 1 0 3.837942 0.397040 -1.127448 7 6 0 1.905041 1.141361 -0.523064 8 1 0 2.068443 2.129887 -0.950342 9 6 0 0.697887 0.847281 0.122526 10 6 0 0.482132 -0.435757 0.662983 11 6 0 -0.817678 -0.722616 1.314883 12 1 0 -0.949403 -1.793992 1.547455 13 1 0 -0.929932 -0.178656 2.268743 14 6 0 -0.354955 1.895797 0.276793 15 1 0 -0.375230 2.287768 1.316786 16 1 0 -0.234357 2.744307 -0.427469 17 16 0 -2.157855 -0.166783 0.169344 18 8 0 -1.687256 1.441694 0.009051 19 8 0 -2.000383 -0.919757 -1.066894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088285 0.000000 3 C 1.396178 2.156146 0.000000 4 H 2.156105 2.480653 1.089286 0.000000 5 C 2.424372 3.409169 1.399191 2.159392 0.000000 6 H 3.409464 4.305896 2.160052 2.486406 1.088275 7 C 2.800729 3.888961 2.420655 3.406940 1.396544 8 H 3.889946 4.978149 3.407033 4.305058 2.156526 9 C 2.429240 3.417296 2.797565 3.886846 2.423321 10 C 1.402816 2.162951 2.425225 3.411345 2.805403 11 C 2.521331 2.746550 3.795693 4.674622 4.287046 12 H 2.658018 2.425891 4.047137 4.736881 4.835957 13 H 3.207828 3.427379 4.416061 5.301819 4.812863 14 C 3.793657 4.668004 4.290999 5.380262 3.794590 15 H 4.208947 5.004086 4.783130 5.849492 4.358485 16 H 4.602056 5.557021 4.847044 5.917168 4.063009 17 S 3.869282 4.214674 4.944062 5.883705 5.131255 18 O 4.300856 4.977659 5.065284 6.125457 4.803547 19 O 3.876218 4.168349 4.795068 5.618558 5.039531 6 7 8 9 10 6 H 0.000000 7 C 2.157637 0.000000 8 H 2.482992 1.089243 0.000000 9 C 3.409559 1.400175 2.162070 0.000000 10 C 3.893669 2.432833 3.420779 1.408840 0.000000 11 C 5.375259 3.776991 4.647334 2.486610 1.482149 12 H 5.905454 4.588158 5.544655 3.423493 2.162495 13 H 5.882020 4.192100 4.968111 2.882462 2.153716 14 C 4.668892 2.513270 2.726448 1.493874 2.507189 15 H 5.224935 3.146257 3.337114 2.157044 2.929183 16 H 4.752184 2.674995 2.440040 2.184097 3.437331 17 S 6.160288 4.324095 4.938622 3.030806 2.699177 18 O 5.736788 3.643891 3.936917 2.460713 2.942565 19 O 5.985286 4.449302 5.086182 3.437703 3.064246 11 12 13 14 15 11 C 0.000000 12 H 1.104213 0.000000 13 H 1.103786 1.769166 0.000000 14 C 2.854440 3.947466 2.932885 0.000000 15 H 3.042725 4.128394 2.701326 1.111592 0.000000 16 H 3.923724 5.000777 4.036966 1.109278 1.808507 17 S 1.848590 2.450990 2.432162 2.741574 3.243330 18 O 2.673126 3.657974 2.881888 1.432801 2.036522 19 O 2.666555 2.950197 3.580722 3.527076 4.314077 16 17 18 19 16 H 0.000000 17 S 3.539841 0.000000 18 O 1.999567 1.683554 0.000000 19 O 4.117412 1.456040 2.613839 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 1.581775 -1.425526 0.328933 2 1 0 1.469888 -2.483124 0.559869 3 6 0 2.794751 -0.946281 -0.169390 4 1 0 3.627431 -1.632170 -0.320201 5 6 0 2.942709 0.409332 -0.482690 6 1 0 3.888306 0.777186 -0.876229 7 6 0 1.873957 1.288790 -0.296526 8 1 0 1.988794 2.342295 -0.548300 9 6 0 0.656157 0.817227 0.208532 10 6 0 0.504274 -0.548066 0.521158 11 6 0 -0.806671 -1.019408 1.027148 12 1 0 -0.872531 -2.120564 1.076171 13 1 0 -1.014028 -0.647314 2.045428 14 6 0 -0.478177 1.757656 0.454580 15 1 0 -0.587795 1.971818 1.539824 16 1 0 -0.379514 2.716011 -0.095257 17 16 0 -2.115091 -0.369139 -0.105314 18 8 0 -1.755584 1.270331 0.026019 19 8 0 -1.830884 -0.897864 -1.431862 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9492123 0.7923875 0.6615053 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 344.5460779712 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\fht14\Labs\Year3\Transition States\Method3\rotatedA_productopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000163 -0.000118 0.000513 Ang= -0.06 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) = -0.765569808552E-01 A.U. after 16 cycles NFock= 15 Conv=0.30D-08 -V/T= 0.9978 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 -0.000372504 -0.000791338 -0.000312705 2 1 0.000015549 -0.000038160 0.000014263 3 6 0.000112386 -0.000263242 0.000029909 4 1 0.000021842 -0.000002197 0.000075179 5 6 0.000072869 0.000109388 0.000004407 6 1 0.000020850 0.000028645 -0.000021326 7 6 0.000507007 -0.000198373 -0.000561779 8 1 0.000005890 -0.000006099 -0.000102897 9 6 0.002002127 -0.000826828 0.000500832 10 6 0.002065303 0.000184223 0.000427804 11 6 -0.003297009 -0.000949919 -0.001578470 12 1 -0.000369252 0.000355590 -0.000170025 13 1 0.000243609 0.000008665 0.000504567 14 6 -0.001872019 0.003191049 0.000226255 15 1 0.000239227 0.000304481 -0.000399644 16 1 0.000201627 -0.000035307 -0.000445955 17 16 0.002774052 0.001622500 0.001538813 18 8 -0.002583928 -0.002505222 0.000807184 19 8 0.000212375 -0.000187856 -0.000536414 ------------------------------------------------------------------- Cartesian Forces: Max 0.003297009 RMS 0.001082944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.006794544 RMS 0.001497680 Search for a local minimum. Step number 31 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 25 26 27 28 29 30 31 DE= -1.09D-04 DEPred=-7.13D-05 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 4.66D-02 DXNew= 1.6116D+00 1.3971D-01 Trust test= 1.53D+00 RLast= 4.66D-02 DXMaxT set to 9.58D-01 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 -1 ITU= 0 -1 0 -1 1 1 1 0 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00380 0.00902 0.00938 0.01208 0.01370 Eigenvalues --- 0.02170 0.02268 0.02290 0.02833 0.03017 Eigenvalues --- 0.03131 0.04301 0.04695 0.05454 0.06235 Eigenvalues --- 0.07614 0.08878 0.09763 0.10279 0.10939 Eigenvalues --- 0.11047 0.11143 0.11918 0.13090 0.14491 Eigenvalues --- 0.14793 0.15031 0.16471 0.17343 0.20901 Eigenvalues --- 0.23126 0.25709 0.26289 0.26330 0.26924 Eigenvalues --- 0.27487 0.27637 0.27877 0.28034 0.33659 Eigenvalues --- 0.39957 0.42064 0.43610 0.52485 0.58259 Eigenvalues --- 0.64218 0.67745 0.71511 0.83887 1.03025 Eigenvalues --- 6.23412 RFO step: Lambda=-1.73104185D-04 EMin= 3.79537363D-03 Quartic linear search produced a step of 1.08681. Iteration 1 RMS(Cart)= 0.02319365 RMS(Int)= 0.00062599 Iteration 2 RMS(Cart)= 0.00123811 RMS(Int)= 0.00009448 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00009448 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05656 0.00004 0.00007 0.00006 0.00014 2.05670 R2 2.63839 0.00036 -0.00162 -0.00047 -0.00210 2.63629 R3 2.65094 0.00016 0.00221 0.00006 0.00226 2.65320 R4 2.05845 0.00001 0.00006 -0.00008 -0.00002 2.05843 R5 2.64409 0.00081 0.00150 -0.00023 0.00127 2.64536 R6 2.05654 0.00003 0.00007 0.00012 0.00019 2.05673 R7 2.63909 0.00043 -0.00170 -0.00061 -0.00230 2.63678 R8 2.05837 0.00004 0.00012 0.00024 0.00036 2.05873 R9 2.64595 0.00048 0.00225 0.00110 0.00335 2.64929 R10 2.66232 0.00041 0.00071 -0.00227 -0.00156 2.66076 R11 2.82301 0.00253 -0.00226 0.00254 0.00028 2.82330 R12 2.80086 0.00257 -0.00268 0.00236 -0.00032 2.80054 R13 2.08666 -0.00034 -0.00057 -0.00034 -0.00091 2.08575 R14 2.08585 0.00042 -0.00015 0.00114 0.00099 2.08685 R15 2.10060 -0.00039 0.00041 0.00037 0.00098 2.10159 R16 2.09623 0.00028 0.00119 0.00093 0.00212 2.09835 R17 2.70760 -0.00066 0.00364 -0.00429 -0.00065 2.70695 R18 3.84847 0.00027 -0.00124 -0.00661 -0.00797 3.84050 R19 3.18146 -0.00211 0.00038 0.00072 0.00110 3.18256 R20 2.75152 0.00058 0.00049 0.00159 0.00208 2.75360 A1 2.09282 0.00025 0.00019 0.00010 0.00030 2.09312 A2 2.09418 0.00030 -0.00078 -0.00017 -0.00094 2.09324 A3 2.09614 -0.00055 0.00060 0.00008 0.00067 2.09681 A4 2.09140 -0.00012 0.00036 0.00071 0.00107 2.09247 A5 2.09943 0.00018 -0.00009 -0.00112 -0.00123 2.09820 A6 2.09234 -0.00007 -0.00028 0.00041 0.00014 2.09248 A7 2.09479 -0.00013 -0.00027 0.00000 -0.00027 2.09452 A8 2.09365 0.00030 0.00006 0.00007 0.00012 2.09376 A9 2.09474 -0.00017 0.00021 -0.00006 0.00015 2.09488 A10 2.09161 0.00027 -0.00018 -0.00095 -0.00112 2.09048 A11 2.09624 -0.00062 0.00082 0.00164 0.00245 2.09870 A12 2.09533 0.00035 -0.00064 -0.00069 -0.00133 2.09400 A13 2.09461 0.00022 -0.00096 -0.00275 -0.00372 2.09089 A14 2.10344 0.00336 -0.00261 -0.00472 -0.00732 2.09612 A15 2.08479 -0.00355 0.00357 0.00744 0.01101 2.09579 A16 2.08628 0.00047 -0.00040 0.00211 0.00168 2.08796 A17 2.12614 0.00107 -0.00314 -0.00509 -0.00822 2.11792 A18 2.07064 -0.00155 0.00350 0.00290 0.00639 2.07704 A19 1.96605 0.00064 -0.00228 0.00029 -0.00200 1.96405 A20 1.95401 -0.00040 -0.00215 -0.00262 -0.00477 1.94923 A21 1.85877 -0.00012 0.00164 0.00022 0.00185 1.86062 A22 1.93581 0.00197 0.00549 -0.00252 0.00297 1.93878 A23 1.97653 0.00129 0.00108 -0.00672 -0.00567 1.97086 A24 1.99719 -0.00679 0.00202 0.00989 0.01194 2.00913 A25 1.90312 -0.00089 -0.00360 -0.00236 -0.00591 1.89722 A26 1.79762 0.00373 -0.00279 0.00434 0.00157 1.79919 A27 1.96385 -0.00045 -0.00263 -0.00009 -0.00272 1.96113 A28 2.14710 -0.00501 0.00066 0.00065 0.00128 2.14838 A29 2.11282 -0.00409 0.00807 0.03223 0.04062 2.15344 D1 -0.00596 -0.00024 0.00048 -0.00056 -0.00006 -0.00602 D2 3.12943 -0.00056 -0.00088 -0.00138 -0.00224 3.12719 D3 -3.13788 -0.00005 -0.00136 -0.00239 -0.00375 3.14155 D4 -0.00249 -0.00037 -0.00273 -0.00321 -0.00593 -0.00843 D5 -3.13238 0.00021 0.00404 0.00275 0.00679 -3.12559 D6 -0.00782 -0.00103 0.00136 -0.00282 -0.00142 -0.00924 D7 -0.00047 0.00002 0.00589 0.00458 0.01049 0.01002 D8 3.12409 -0.00122 0.00322 -0.00098 0.00228 3.12637 D9 -3.13547 0.00028 0.00030 0.00123 0.00153 -3.13395 D10 0.00038 0.00019 -0.00024 0.00084 0.00060 0.00098 D11 -0.00009 -0.00004 -0.00107 0.00041 -0.00065 -0.00074 D12 3.13576 -0.00013 -0.00160 0.00002 -0.00158 3.13418 D13 -3.13335 0.00009 -0.00052 0.00026 -0.00026 -3.13361 D14 0.00471 0.00034 -0.00001 0.00013 0.00011 0.00483 D15 0.00250 0.00000 -0.00106 -0.00013 -0.00119 0.00131 D16 3.14057 0.00025 -0.00055 -0.00026 -0.00082 3.13975 D17 -0.00768 -0.00069 0.00321 0.00128 0.00450 -0.00318 D18 3.10552 0.00012 0.00309 0.00004 0.00316 3.10867 D19 3.13038 -0.00044 0.00373 0.00115 0.00488 3.13526 D20 -0.03961 0.00037 0.00361 -0.00009 0.00353 -0.03608 D21 0.00554 0.00051 -0.00614 -0.00363 -0.00977 -0.00423 D22 -3.11956 0.00169 -0.00350 0.00184 -0.00161 -3.12118 D23 -3.10796 -0.00040 -0.00592 -0.00220 -0.00812 -3.11608 D24 0.05012 0.00077 -0.00328 0.00327 0.00003 0.05015 D25 -1.81142 0.00010 0.01651 0.03457 0.05103 -1.76039 D26 0.33490 0.00138 0.01675 0.02463 0.04139 0.37628 D27 2.38816 0.00234 0.01533 0.03252 0.04789 2.43605 D28 1.30193 0.00097 0.01632 0.03317 0.04944 1.35137 D29 -2.83493 0.00225 0.01656 0.02322 0.03980 -2.79513 D30 -0.78167 0.00320 0.01514 0.03112 0.04630 -0.73537 D31 -0.15435 0.00031 -0.00739 -0.00611 -0.01351 -0.16786 D32 1.94005 0.00032 -0.00843 -0.00749 -0.01592 1.92413 D33 2.97036 -0.00090 -0.01007 -0.01164 -0.02171 2.94865 D34 -1.21843 -0.00089 -0.01111 -0.01301 -0.02412 -1.24254 D35 0.44481 -0.00079 -0.00938 -0.06151 -0.07086 0.37395 D36 2.59768 -0.00050 -0.00882 -0.06113 -0.06988 2.52780 D37 -1.58794 -0.00099 0.00532 0.04753 0.05231 -1.53563 D38 -2.24302 0.00124 0.00184 0.03644 0.03882 -2.20420 Item Value Threshold Converged? Maximum Force 0.006795 0.000450 NO RMS Force 0.001498 0.000300 NO Maximum Displacement 0.090382 0.001800 NO RMS Displacement 0.023434 0.001200 NO Predicted change in Energy=-1.218945D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.485808 -1.411797 0.552888 2 1 0 1.321871 -2.409312 0.956136 3 6 0 2.691217 -1.106128 -0.079384 4 1 0 3.468016 -1.865138 -0.163071 5 6 0 2.901878 0.169739 -0.615488 6 1 0 3.840832 0.402306 -1.114324 7 6 0 1.904419 1.140460 -0.516965 8 1 0 2.068725 2.130085 -0.941834 9 6 0 0.692344 0.845163 0.122665 10 6 0 0.481006 -0.437455 0.663714 11 6 0 -0.816711 -0.738627 1.312935 12 1 0 -0.944755 -1.814527 1.523343 13 1 0 -0.921329 -0.213533 2.278769 14 6 0 -0.356829 1.899452 0.263446 15 1 0 -0.350987 2.335595 1.286451 16 1 0 -0.245677 2.721489 -0.474720 17 16 0 -2.165534 -0.161002 0.187574 18 8 0 -1.700843 1.451953 0.050604 19 8 0 -2.004385 -0.892476 -1.062320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088357 0.000000 3 C 1.395067 2.155389 0.000000 4 H 2.155751 2.480865 1.089273 0.000000 5 C 2.423141 3.408509 1.399865 2.160074 0.000000 6 H 3.408328 4.305481 2.160576 2.487001 1.088375 7 C 2.798899 3.887194 2.420266 3.406420 1.395325 8 H 3.888304 4.976566 3.406522 4.304218 2.154901 9 C 2.430750 3.417980 2.800688 3.889953 2.425512 10 C 1.404013 2.163512 2.425768 3.412342 2.804579 11 C 2.516431 2.737157 3.791988 4.669744 4.286240 12 H 2.647944 2.411033 4.036193 4.724309 4.827887 13 H 3.195123 3.406281 4.405462 5.287412 4.810461 14 C 3.800455 4.675821 4.294372 5.383632 3.792572 15 H 4.237320 5.041995 4.792282 5.859356 4.346198 16 H 4.597616 5.552448 4.840691 5.909805 4.054423 17 S 3.876885 4.219903 4.955054 5.896094 5.141300 18 O 4.313710 4.986597 5.084375 6.145393 4.824188 19 O 3.880726 4.175995 4.802134 5.630443 5.039779 6 7 8 9 10 6 H 0.000000 7 C 2.156712 0.000000 8 H 2.480995 1.089434 0.000000 9 C 3.411634 1.401946 2.163009 0.000000 10 C 3.892948 2.431033 3.419195 1.408015 0.000000 11 C 5.374572 3.779425 4.651799 2.490458 1.481980 12 H 5.896904 4.583950 5.542393 3.422856 2.160575 13 H 5.879670 4.199318 4.980487 2.893711 2.150601 14 C 4.664767 2.509651 2.718308 1.494024 2.514621 15 H 5.203141 3.125302 3.295830 2.159705 2.961388 16 H 4.742074 2.669148 2.434011 2.181136 3.435554 17 S 6.171604 4.330669 4.945058 3.030520 2.703204 18 O 5.759252 3.662933 3.956570 2.469966 2.950633 19 O 5.987130 4.439481 5.073521 3.419931 3.059969 11 12 13 14 15 11 C 0.000000 12 H 1.103734 0.000000 13 H 1.104311 1.770424 0.000000 14 C 2.876175 3.965683 2.974037 0.000000 15 H 3.109412 4.199071 2.794287 1.112112 0.000000 16 H 3.936267 5.005638 4.080755 1.110400 1.806025 17 S 1.849165 2.451270 2.433907 2.742744 3.276143 18 O 2.678397 3.662038 2.888980 1.432457 2.032302 19 O 2.660090 2.942558 3.577269 3.502423 4.320983 16 17 18 19 16 H 0.000000 17 S 3.526081 0.000000 18 O 2.001299 1.684138 0.000000 19 O 4.061906 1.457141 2.612869 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 1.588806 -1.425680 0.317972 2 1 0 1.478065 -2.485352 0.540128 3 6 0 2.803061 -0.939462 -0.167197 4 1 0 3.639570 -1.620815 -0.317288 5 6 0 2.946904 0.419386 -0.471279 6 1 0 3.893555 0.793745 -0.856331 7 6 0 1.873612 1.291955 -0.287981 8 1 0 1.986631 2.347522 -0.532671 9 6 0 0.651482 0.814264 0.205640 10 6 0 0.507187 -0.552099 0.513436 11 6 0 -0.800302 -1.042819 1.009350 12 1 0 -0.857663 -2.144837 1.031561 13 1 0 -1.003052 -0.695449 2.037809 14 6 0 -0.482252 1.758528 0.440418 15 1 0 -0.571678 2.016077 1.518595 16 1 0 -0.390349 2.698378 -0.143726 17 16 0 -2.119233 -0.374469 -0.101119 18 8 0 -1.772575 1.265624 0.060884 19 8 0 -1.827217 -0.873400 -1.438675 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9545761 0.7905566 0.6593022 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 344.4343510406 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\fht14\Labs\Year3\Transition States\Method3\rotatedA_productopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.003665 -0.000132 -0.001117 Ang= -0.44 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) = -0.767180834356E-01 A.U. after 16 cycles NFock= 15 Conv=0.53D-08 -V/T= 0.9978 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 -0.000300708 -0.000327749 0.000254823 2 1 0.000017341 -0.000014861 0.000021577 3 6 0.000282543 -0.000162956 -0.000388549 4 1 0.000024988 0.000029598 0.000062399 5 6 0.000387300 -0.000235956 0.000063169 6 1 0.000031161 0.000002183 0.000035953 7 6 -0.000263824 0.000251844 -0.000381106 8 1 -0.000073963 -0.000041619 -0.000139654 9 6 0.002450128 -0.001108765 0.000600183 10 6 0.001578795 -0.000337307 -0.000682485 11 6 -0.003696302 0.000733793 -0.001090632 12 1 -0.000635243 0.000166038 -0.000068424 13 1 -0.000007274 -0.000111345 0.000378959 14 6 -0.001668306 0.004105955 0.000263263 15 1 0.000311901 -0.000313262 -0.000343080 16 1 0.000092605 -0.000283040 -0.000412105 17 16 0.003995460 0.001402148 0.000976066 18 8 -0.002136999 -0.003867012 0.001158994 19 8 -0.000389601 0.000112314 -0.000309351 ------------------------------------------------------------------- Cartesian Forces: Max 0.004105955 RMS 0.001242381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.010539312 RMS 0.002129052 Search for a local minimum. Step number 32 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 DE= -1.61D-04 DEPred=-1.22D-04 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 1.77D-01 DXNew= 1.6116D+00 5.2995D-01 Trust test= 1.32D+00 RLast= 1.77D-01 DXMaxT set to 9.58D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 ITU= -1 0 -1 0 -1 1 1 1 0 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00342 0.00887 0.00929 0.01192 0.01389 Eigenvalues --- 0.02152 0.02261 0.02286 0.02828 0.02919 Eigenvalues --- 0.03018 0.04303 0.04673 0.05432 0.06202 Eigenvalues --- 0.07596 0.08680 0.09851 0.10292 0.10939 Eigenvalues --- 0.11049 0.11141 0.11832 0.12951 0.14527 Eigenvalues --- 0.14794 0.15021 0.16148 0.17228 0.21058 Eigenvalues --- 0.23595 0.25531 0.26268 0.26310 0.26918 Eigenvalues --- 0.27498 0.27660 0.27867 0.28034 0.33662 Eigenvalues --- 0.39924 0.41734 0.43522 0.52165 0.58541 Eigenvalues --- 0.64224 0.66266 0.71435 0.78065 1.08157 Eigenvalues --- 6.61500 RFO step: Lambda=-1.16881402D-04 EMin= 3.41915687D-03 Quartic linear search produced a step of 0.41816. Iteration 1 RMS(Cart)= 0.01484662 RMS(Int)= 0.00025826 Iteration 2 RMS(Cart)= 0.00052185 RMS(Int)= 0.00006490 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00006490 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05670 0.00002 0.00006 -0.00008 -0.00002 2.05667 R2 2.63629 0.00097 -0.00088 -0.00008 -0.00096 2.63533 R3 2.65320 -0.00010 0.00095 0.00059 0.00154 2.65474 R4 2.05843 -0.00001 -0.00001 -0.00006 -0.00007 2.05836 R5 2.64536 0.00104 0.00053 0.00056 0.00110 2.64646 R6 2.05673 0.00001 0.00008 0.00003 0.00011 2.05684 R7 2.63678 0.00091 -0.00096 -0.00006 -0.00102 2.63576 R8 2.05873 0.00001 0.00015 0.00001 0.00016 2.05890 R9 2.64929 -0.00032 0.00140 0.00060 0.00200 2.65129 R10 2.66076 -0.00118 -0.00065 0.00182 0.00117 2.66193 R11 2.82330 0.00080 0.00012 0.00212 0.00224 2.82554 R12 2.80054 0.00330 -0.00013 0.00151 0.00137 2.80191 R13 2.08575 -0.00010 -0.00038 -0.00013 -0.00051 2.08524 R14 2.08685 0.00028 0.00041 0.00037 0.00079 2.08763 R15 2.10159 -0.00106 0.00041 -0.00096 -0.00041 2.10118 R16 2.09835 0.00007 0.00089 -0.00021 0.00067 2.09902 R17 2.70695 -0.00180 -0.00027 -0.00058 -0.00086 2.70609 R18 3.84050 0.00097 -0.00333 -0.00145 -0.00485 3.83564 R19 3.18256 -0.00239 0.00046 -0.00353 -0.00306 3.17950 R20 2.75360 0.00017 0.00087 -0.00004 0.00083 2.75443 A1 2.09312 0.00045 0.00012 0.00017 0.00029 2.09341 A2 2.09324 0.00048 -0.00039 -0.00007 -0.00047 2.09277 A3 2.09681 -0.00093 0.00028 -0.00009 0.00018 2.09700 A4 2.09247 -0.00014 0.00045 0.00010 0.00055 2.09302 A5 2.09820 0.00029 -0.00051 -0.00003 -0.00055 2.09766 A6 2.09248 -0.00015 0.00006 -0.00005 0.00001 2.09249 A7 2.09452 -0.00009 -0.00011 -0.00021 -0.00032 2.09419 A8 2.09376 0.00015 0.00005 0.00036 0.00041 2.09417 A9 2.09488 -0.00006 0.00006 -0.00014 -0.00008 2.09480 A10 2.09048 0.00072 -0.00047 -0.00019 -0.00066 2.08983 A11 2.09870 -0.00142 0.00103 0.00030 0.00132 2.10002 A12 2.09400 0.00069 -0.00056 -0.00011 -0.00067 2.09333 A13 2.09089 0.00160 -0.00156 -0.00086 -0.00242 2.08847 A14 2.09612 0.00580 -0.00306 -0.00131 -0.00438 2.09174 A15 2.09579 -0.00737 0.00460 0.00225 0.00685 2.10264 A16 2.08796 0.00030 0.00070 0.00036 0.00106 2.08901 A17 2.11792 0.00344 -0.00344 -0.00052 -0.00396 2.11396 A18 2.07704 -0.00376 0.00267 0.00011 0.00277 2.07981 A19 1.96405 0.00102 -0.00084 -0.00021 -0.00106 1.96299 A20 1.94923 0.00002 -0.00200 -0.00186 -0.00386 1.94537 A21 1.86062 -0.00033 0.00077 -0.00112 -0.00036 1.86026 A22 1.93878 0.00186 0.00124 -0.00002 0.00123 1.94002 A23 1.97086 0.00263 -0.00237 -0.00032 -0.00271 1.96815 A24 2.00913 -0.01054 0.00499 -0.00216 0.00287 2.01200 A25 1.89722 -0.00079 -0.00247 0.00280 0.00037 1.89759 A26 1.79919 0.00490 0.00066 0.00012 0.00080 1.79999 A27 1.96113 -0.00026 -0.00114 0.00110 -0.00004 1.96109 A28 2.14838 -0.00554 0.00053 0.00455 0.00508 2.15346 A29 2.15344 -0.00458 0.01699 0.01114 0.02834 2.18177 D1 -0.00602 -0.00026 -0.00002 0.00007 0.00005 -0.00597 D2 3.12719 -0.00051 -0.00094 0.00208 0.00115 3.12834 D3 3.14155 0.00002 -0.00157 0.00030 -0.00127 3.14028 D4 -0.00843 -0.00022 -0.00248 0.00231 -0.00016 -0.00859 D5 -3.12559 0.00010 0.00284 -0.00554 -0.00271 -3.12830 D6 -0.00924 -0.00091 -0.00059 -0.00771 -0.00828 -0.01752 D7 0.01002 -0.00019 0.00439 -0.00578 -0.00139 0.00863 D8 3.12637 -0.00119 0.00095 -0.00794 -0.00697 3.11941 D9 -3.13395 0.00022 0.00064 0.00017 0.00080 -3.13314 D10 0.00098 0.00016 0.00025 0.00120 0.00145 0.00243 D11 -0.00074 -0.00003 -0.00027 0.00218 0.00191 0.00117 D12 3.13418 -0.00008 -0.00066 0.00322 0.00256 3.13674 D13 -3.13361 0.00006 -0.00011 -0.00013 -0.00024 -3.13385 D14 0.00483 0.00031 0.00005 -0.00121 -0.00116 0.00366 D15 0.00131 0.00001 -0.00050 0.00091 0.00041 0.00172 D16 3.13975 0.00026 -0.00034 -0.00017 -0.00052 3.13924 D17 -0.00318 -0.00073 0.00188 -0.00228 -0.00039 -0.00357 D18 3.10867 0.00001 0.00132 0.00074 0.00206 3.11074 D19 3.13526 -0.00048 0.00204 -0.00336 -0.00132 3.13394 D20 -0.03608 0.00026 0.00148 -0.00034 0.00114 -0.03494 D21 -0.00423 0.00066 -0.00408 0.00575 0.00167 -0.00256 D22 -3.12118 0.00153 -0.00067 0.00788 0.00723 -3.11394 D23 -3.11608 -0.00031 -0.00340 0.00279 -0.00061 -3.11669 D24 0.05015 0.00057 0.00001 0.00492 0.00495 0.05511 D25 -1.76039 -0.00056 0.02134 0.00629 0.02758 -1.73281 D26 0.37628 0.00171 0.01731 0.00971 0.02702 0.40330 D27 2.43605 0.00250 0.02003 0.00805 0.02811 2.46416 D28 1.35137 0.00034 0.02067 0.00926 0.02990 1.38127 D29 -2.79513 0.00261 0.01664 0.01268 0.02933 -2.76580 D30 -0.73537 0.00340 0.01936 0.01103 0.03043 -0.70494 D31 -0.16786 0.00004 -0.00565 -0.00142 -0.00708 -0.17493 D32 1.92413 0.00035 -0.00666 -0.00433 -0.01098 1.91315 D33 2.94865 -0.00089 -0.00908 -0.00357 -0.01265 2.93600 D34 -1.24254 -0.00059 -0.01008 -0.00648 -0.01656 -1.25910 D35 0.37395 -0.00181 -0.02963 -0.01606 -0.04568 0.32827 D36 2.52780 -0.00122 -0.02922 -0.01764 -0.04681 2.48099 D37 -1.53563 -0.00228 0.02187 0.00638 0.02788 -1.50775 D38 -2.20420 0.00108 0.01623 0.00290 0.01951 -2.18469 Item Value Threshold Converged? Maximum Force 0.010539 0.000450 NO RMS Force 0.002129 0.000300 NO Maximum Displacement 0.055795 0.001800 NO RMS Displacement 0.015003 0.001200 NO Predicted change in Energy=-7.519991D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.488339 -1.412398 0.555975 2 1 0 1.325593 -2.409258 0.961289 3 6 0 2.693540 -1.105786 -0.075113 4 1 0 3.472297 -1.862997 -0.156407 5 6 0 2.902254 0.170492 -0.612514 6 1 0 3.841080 0.403881 -1.111330 7 6 0 1.904168 1.139859 -0.514665 8 1 0 2.068050 2.129209 -0.940559 9 6 0 0.690527 0.844923 0.124479 10 6 0 0.481293 -0.438985 0.664889 11 6 0 -0.818709 -0.749749 1.306638 12 1 0 -0.944752 -1.828160 1.503549 13 1 0 -0.921751 -0.237333 2.279899 14 6 0 -0.356607 1.903819 0.258297 15 1 0 -0.334375 2.364564 1.269994 16 1 0 -0.254913 2.707394 -0.501771 17 16 0 -2.168581 -0.156817 0.198896 18 8 0 -1.705149 1.456251 0.080130 19 8 0 -2.013240 -0.872661 -1.061256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088345 0.000000 3 C 1.394558 2.155098 0.000000 4 H 2.155602 2.481125 1.089239 0.000000 5 C 2.422821 3.408493 1.400445 2.160570 0.000000 6 H 3.407957 4.305482 2.160947 2.487291 1.088431 7 C 2.798785 3.887083 2.420585 3.406541 1.394784 8 H 3.888272 4.976540 3.406674 4.304012 2.154085 9 C 2.432733 3.419540 2.803063 3.892296 2.426881 10 C 1.404826 2.163947 2.426162 3.412982 2.804331 11 C 2.514969 2.733362 3.791027 4.668250 4.286671 12 H 2.643991 2.405450 4.031274 4.718792 4.824085 13 H 3.187668 3.392129 4.401206 5.280722 4.812005 14 C 3.806538 4.682587 4.297938 5.387150 3.792480 15 H 4.254121 5.063612 4.798010 5.864950 4.339764 16 H 4.596786 5.551457 4.838983 5.907609 4.051646 17 S 3.882918 4.226581 4.961436 5.903965 5.145764 18 O 4.319021 4.990391 5.092799 6.154617 4.833331 19 O 3.894586 4.195190 4.814623 5.647179 5.044959 6 7 8 9 10 6 H 0.000000 7 C 2.156224 0.000000 8 H 2.479830 1.089521 0.000000 9 C 3.412877 1.403002 2.163623 0.000000 10 C 3.892756 2.430776 3.419193 1.408631 0.000000 11 C 5.375041 3.781775 4.655284 2.493646 1.482707 12 H 5.892690 4.582431 5.541788 3.423645 2.160269 13 H 5.881850 4.206194 4.991070 2.901130 2.148826 14 C 4.663289 2.508427 2.714225 1.495211 2.521135 15 H 5.191282 3.113838 3.273160 2.161466 2.981837 16 H 4.738660 2.668139 2.433719 2.180561 3.435520 17 S 6.176335 4.333339 4.947051 3.030433 2.705292 18 O 5.769551 3.671655 3.966321 2.472843 2.952015 19 O 5.992089 4.437914 5.067812 3.415614 3.064367 11 12 13 14 15 11 C 0.000000 12 H 1.103464 0.000000 13 H 1.104728 1.770305 0.000000 14 C 2.890325 3.977969 2.998466 0.000000 15 H 3.151962 4.243353 2.852155 1.111895 0.000000 16 H 3.942087 5.006840 4.105336 1.110756 1.806377 17 S 1.844131 2.448115 2.427271 2.744631 3.296805 18 O 2.675170 3.659465 2.884602 1.432000 2.029736 19 O 2.654983 2.938174 3.571877 3.492061 4.328156 16 17 18 19 16 H 0.000000 17 S 3.515219 0.000000 18 O 2.001787 1.682517 0.000000 19 O 4.027597 1.457582 2.611803 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 1.594939 -1.425999 0.315408 2 1 0 1.486596 -2.485970 0.537261 3 6 0 2.808744 -0.936031 -0.165633 4 1 0 3.648224 -1.614207 -0.313256 5 6 0 2.948940 0.424217 -0.467819 6 1 0 3.895341 0.801757 -0.850534 7 6 0 1.873507 1.293387 -0.285038 8 1 0 1.984835 2.349556 -0.528289 9 6 0 0.649890 0.812959 0.205232 10 6 0 0.509592 -0.555338 0.509078 11 6 0 -0.798868 -1.057581 0.992921 12 1 0 -0.851467 -2.159773 0.999045 13 1 0 -1.001535 -0.726464 2.027190 14 6 0 -0.483606 1.760721 0.434565 15 1 0 -0.559918 2.042925 1.507340 16 1 0 -0.398996 2.686966 -0.172634 17 16 0 -2.120622 -0.376891 -0.098154 18 8 0 -1.779219 1.260318 0.085843 19 8 0 -1.832274 -0.855635 -1.444336 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9577613 0.7890359 0.6578388 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 344.3547881259 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\fht14\Labs\Year3\Transition States\Method3\rotatedA_productopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002444 -0.000284 -0.000466 Ang= -0.29 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) = -0.768292424361E-01 A.U. after 16 cycles NFock= 15 Conv=0.45D-08 -V/T= 0.9978 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 -0.000600715 0.000222783 0.000403377 2 1 -0.000018742 -0.000025660 -0.000045009 3 6 0.000452135 0.000249616 -0.000449381 4 1 0.000004146 0.000026831 -0.000005865 5 6 0.000498911 -0.000617023 0.000234263 6 1 0.000020392 -0.000028170 0.000039948 7 6 -0.000875786 0.000316302 -0.000120397 8 1 -0.000097170 -0.000039154 -0.000093047 9 6 0.002523687 -0.001662123 0.000720327 10 6 0.001229040 0.000088162 -0.001522244 11 6 -0.002379528 0.001378712 0.000169608 12 1 -0.000673092 -0.000091703 -0.000077114 13 1 0.000040770 -0.000188001 0.000633117 14 6 -0.001066665 0.003296722 -0.000045296 15 1 0.000340912 -0.000454218 -0.000244124 16 1 0.000174426 -0.000307539 -0.000290993 17 16 0.003213679 0.001254236 -0.000209116 18 8 -0.002245083 -0.003610888 0.001258283 19 8 -0.000541315 0.000191118 -0.000356337 ------------------------------------------------------------------- Cartesian Forces: Max 0.003610888 RMS 0.001102474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.007702141 RMS 0.001620724 Search for a local minimum. Step number 33 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 33 DE= -1.11D-04 DEPred=-7.52D-05 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 1.11D-01 DXNew= 1.6116D+00 3.3203D-01 Trust test= 1.48D+00 RLast= 1.11D-01 DXMaxT set to 9.58D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 ITU= 0 -1 0 -1 0 -1 1 1 1 0 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00169 0.00907 0.00935 0.01204 0.01518 Eigenvalues --- 0.02130 0.02254 0.02311 0.02828 0.02966 Eigenvalues --- 0.03022 0.04521 0.04694 0.05489 0.06340 Eigenvalues --- 0.07637 0.08782 0.09911 0.10299 0.10939 Eigenvalues --- 0.11048 0.11141 0.12009 0.13048 0.14548 Eigenvalues --- 0.14794 0.15017 0.16160 0.17125 0.21215 Eigenvalues --- 0.23078 0.25365 0.26269 0.26297 0.26939 Eigenvalues --- 0.27493 0.27632 0.27858 0.28033 0.33550 Eigenvalues --- 0.39858 0.40949 0.43537 0.53410 0.56701 Eigenvalues --- 0.63568 0.64396 0.70626 0.74803 1.39287 Eigenvalues --- 5.20024 RFO step: Lambda=-2.77227245D-04 EMin= 1.69329176D-03 Quartic linear search produced a step of 1.66315. Iteration 1 RMS(Cart)= 0.04888489 RMS(Int)= 0.00378271 Iteration 2 RMS(Cart)= 0.00871869 RMS(Int)= 0.00067586 Iteration 3 RMS(Cart)= 0.00005641 RMS(Int)= 0.00067480 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00067480 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05667 0.00001 -0.00004 0.00025 0.00022 2.05689 R2 2.63533 0.00096 -0.00160 -0.00060 -0.00220 2.63313 R3 2.65474 -0.00052 0.00256 -0.00041 0.00214 2.65688 R4 2.05836 -0.00002 -0.00011 0.00002 -0.00009 2.05827 R5 2.64646 0.00039 0.00182 -0.00081 0.00101 2.64747 R6 2.05684 -0.00001 0.00018 -0.00007 0.00010 2.05694 R7 2.63576 0.00089 -0.00170 -0.00059 -0.00229 2.63347 R8 2.05890 -0.00001 0.00027 0.00014 0.00041 2.05931 R9 2.65129 -0.00080 0.00332 0.00036 0.00368 2.65498 R10 2.66193 -0.00195 0.00194 -0.00407 -0.00213 2.65980 R11 2.82554 0.00036 0.00373 -0.00029 0.00344 2.82898 R12 2.80191 0.00272 0.00229 -0.00153 0.00075 2.80266 R13 2.08524 0.00015 -0.00085 0.00011 -0.00074 2.08451 R14 2.08763 0.00047 0.00131 0.00016 0.00147 2.08911 R15 2.10118 -0.00134 -0.00068 0.00094 0.00168 2.10286 R16 2.09902 -0.00001 0.00112 0.00037 0.00149 2.10051 R17 2.70609 -0.00101 -0.00144 0.00495 0.00334 2.70943 R18 3.83564 0.00135 -0.00807 -0.00933 -0.01806 3.81758 R19 3.17950 -0.00216 -0.00510 -0.00490 -0.01000 3.16950 R20 2.75443 0.00016 0.00139 0.00091 0.00229 2.75673 A1 2.09341 0.00033 0.00048 -0.00058 -0.00010 2.09331 A2 2.09277 0.00034 -0.00078 -0.00061 -0.00138 2.09139 A3 2.09700 -0.00067 0.00031 0.00119 0.00149 2.09849 A4 2.09302 -0.00005 0.00092 0.00039 0.00131 2.09433 A5 2.09766 0.00016 -0.00091 -0.00068 -0.00160 2.09606 A6 2.09249 -0.00010 0.00001 0.00026 0.00027 2.09276 A7 2.09419 -0.00001 -0.00054 0.00041 -0.00013 2.09407 A8 2.09417 -0.00007 0.00068 -0.00108 -0.00041 2.09376 A9 2.09480 0.00008 -0.00013 0.00065 0.00052 2.09533 A10 2.08983 0.00065 -0.00109 -0.00050 -0.00159 2.08823 A11 2.10002 -0.00120 0.00220 0.00108 0.00328 2.10330 A12 2.09333 0.00055 -0.00111 -0.00057 -0.00168 2.09165 A13 2.08847 0.00165 -0.00402 -0.00022 -0.00424 2.08424 A14 2.09174 0.00466 -0.00728 -0.00791 -0.01519 2.07655 A15 2.10264 -0.00630 0.01139 0.00792 0.01931 2.12195 A16 2.08901 0.00013 0.00176 -0.00037 0.00137 2.09038 A17 2.11396 0.00290 -0.00659 -0.00234 -0.00894 2.10502 A18 2.07981 -0.00304 0.00461 0.00274 0.00734 2.08715 A19 1.96299 0.00096 -0.00176 0.00120 -0.00057 1.96243 A20 1.94537 0.00003 -0.00642 0.00332 -0.00310 1.94227 A21 1.86026 -0.00038 -0.00060 0.00140 0.00078 1.86105 A22 1.94002 0.00099 0.00205 -0.00220 -0.00005 1.93996 A23 1.96815 0.00234 -0.00450 -0.00700 -0.01170 1.95645 A24 2.01200 -0.00770 0.00477 0.01590 0.02105 2.03306 A25 1.89759 -0.00058 0.00061 -0.00122 -0.00014 1.89745 A26 1.79999 0.00300 0.00133 0.00413 0.00566 1.80565 A27 1.96109 -0.00035 -0.00006 0.00525 0.00519 1.96629 A28 2.15346 -0.00374 0.00846 -0.00299 0.00626 2.15972 A29 2.18177 -0.00240 0.04713 0.05915 0.10813 2.28990 D1 -0.00597 -0.00007 0.00008 -0.00035 -0.00025 -0.00622 D2 3.12834 -0.00013 0.00192 -0.00449 -0.00254 3.12580 D3 3.14028 -0.00001 -0.00211 -0.00084 -0.00295 3.13733 D4 -0.00859 -0.00008 -0.00027 -0.00498 -0.00524 -0.01383 D5 -3.12830 0.00006 -0.00450 0.01242 0.00792 -3.12038 D6 -0.01752 -0.00016 -0.01378 0.01384 0.00011 -0.01741 D7 0.00863 0.00000 -0.00231 0.01291 0.01062 0.01925 D8 3.11941 -0.00022 -0.01158 0.01433 0.00281 3.12222 D9 -3.13314 0.00008 0.00133 -0.00182 -0.00049 -3.13363 D10 0.00243 -0.00002 0.00241 -0.00463 -0.00223 0.00020 D11 0.00117 0.00001 0.00318 -0.00596 -0.00277 -0.00160 D12 3.13674 -0.00009 0.00426 -0.00877 -0.00451 3.13223 D13 -3.13385 0.00016 -0.00039 0.00226 0.00188 -3.13197 D14 0.00366 0.00020 -0.00193 0.00624 0.00431 0.00797 D15 0.00172 0.00005 0.00068 -0.00056 0.00014 0.00186 D16 3.13924 0.00010 -0.00086 0.00343 0.00257 -3.14138 D17 -0.00357 -0.00028 -0.00065 0.00173 0.00108 -0.00249 D18 3.11074 0.00017 0.00343 -0.00664 -0.00315 3.10759 D19 3.13394 -0.00023 -0.00220 0.00572 0.00351 3.13745 D20 -0.03494 0.00021 0.00189 -0.00265 -0.00072 -0.03566 D21 -0.00256 0.00017 0.00277 -0.01126 -0.00849 -0.01105 D22 -3.11394 0.00029 0.01203 -0.01256 -0.00048 -3.11442 D23 -3.11669 -0.00045 -0.00102 -0.00259 -0.00359 -3.12028 D24 0.05511 -0.00034 0.00824 -0.00389 0.00442 0.05953 D25 -1.73281 -0.00094 0.04587 0.06308 0.10842 -1.62440 D26 0.40330 0.00072 0.04494 0.05479 0.09981 0.50312 D27 2.46416 0.00086 0.04675 0.06650 0.11370 2.57786 D28 1.38127 -0.00037 0.04972 0.05452 0.10371 1.48498 D29 -2.76580 0.00130 0.04879 0.04622 0.09510 -2.67070 D30 -0.70494 0.00144 0.05061 0.05794 0.10899 -0.59595 D31 -0.17493 -0.00041 -0.01177 -0.01523 -0.02701 -0.20195 D32 1.91315 -0.00021 -0.01827 -0.01029 -0.02856 1.88458 D33 2.93600 -0.00058 -0.02104 -0.01387 -0.03491 2.90110 D34 -1.25910 -0.00038 -0.02754 -0.00893 -0.03646 -1.29556 D35 0.32827 -0.00264 -0.07597 -0.11866 -0.19432 0.13396 D36 2.48099 -0.00210 -0.07785 -0.11509 -0.19225 2.28875 D37 -1.50775 -0.00221 0.04636 0.10576 0.14819 -1.35956 D38 -2.18469 0.00056 0.03245 0.09170 0.12808 -2.05660 Item Value Threshold Converged? Maximum Force 0.007702 0.000450 NO RMS Force 0.001621 0.000300 NO Maximum Displacement 0.218313 0.001800 NO RMS Displacement 0.051200 0.001200 NO Predicted change in Energy=-9.604698D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.495807 -1.417201 0.559332 2 1 0 1.335096 -2.415908 0.961202 3 6 0 2.703375 -1.103242 -0.060953 4 1 0 3.487562 -1.855193 -0.138131 5 6 0 2.906616 0.175421 -0.596172 6 1 0 3.847858 0.416374 -1.086896 7 6 0 1.899865 1.134962 -0.507987 8 1 0 2.060082 2.125089 -0.934031 9 6 0 0.681358 0.834385 0.123508 10 6 0 0.482080 -0.448880 0.666266 11 6 0 -0.815525 -0.781193 1.302972 12 1 0 -0.938435 -1.864969 1.467575 13 1 0 -0.912405 -0.297894 2.292508 14 6 0 -0.359549 1.904221 0.237806 15 1 0 -0.272585 2.447360 1.205138 16 1 0 -0.294791 2.640967 -0.591978 17 16 0 -2.197072 -0.136196 0.215375 18 8 0 -1.726451 1.473531 0.195657 19 8 0 -2.033821 -0.785386 -1.080769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088459 0.000000 3 C 1.393393 2.154085 0.000000 4 H 2.155314 2.481138 1.089190 0.000000 5 C 2.421160 3.407356 1.400980 2.161178 0.000000 6 H 3.406495 4.304707 2.161396 2.487968 1.088487 7 C 2.795705 3.884090 2.419716 3.405672 1.393572 8 H 3.885403 4.973748 3.405615 4.302766 2.152202 9 C 2.433703 3.419578 2.806595 3.895775 2.429804 10 C 1.405960 2.164215 2.427177 3.414336 2.803904 11 C 2.509933 2.722916 3.787699 4.663347 4.286746 12 H 2.636464 2.393511 4.022364 4.708274 4.817330 13 H 3.171157 3.362978 4.388762 5.262404 4.811801 14 C 3.818058 4.696662 4.302975 5.392104 3.788417 15 H 4.298733 5.127916 4.802718 5.869841 4.302760 16 H 4.582629 5.535421 4.825981 5.893015 4.040785 17 S 3.923855 4.269609 5.002591 5.949368 5.177195 18 O 4.344138 5.008679 5.131176 6.194977 4.876207 19 O 3.943019 4.263550 4.856139 5.702519 5.056274 6 7 8 9 10 6 H 0.000000 7 C 2.155500 0.000000 8 H 2.477745 1.089741 0.000000 9 C 3.415630 1.404952 2.164528 0.000000 10 C 3.892390 2.428485 3.417068 1.407504 0.000000 11 C 5.375200 3.784780 4.660447 2.498377 1.483106 12 H 5.885444 4.578032 5.538897 3.422976 2.159924 13 H 5.881382 4.219563 5.011694 2.920051 2.147568 14 C 4.655190 2.500584 2.697517 1.497030 2.535547 15 H 5.133846 3.062143 3.181389 2.163704 3.041070 16 H 4.728139 2.663010 2.434863 2.174517 3.425472 17 S 6.208254 4.350171 4.955593 3.039051 2.734763 18 O 5.816824 3.709435 4.004816 2.492239 2.965593 19 O 6.003200 4.414714 5.025180 3.383215 3.081416 11 12 13 14 15 11 C 0.000000 12 H 1.103074 0.000000 13 H 1.105507 1.771134 0.000000 14 C 2.924712 4.006774 3.062149 0.000000 15 H 3.275349 4.371317 3.021285 1.112786 0.000000 16 H 3.946287 4.995948 4.163965 1.111544 1.807650 17 S 1.872849 2.478070 2.447651 2.745960 3.370170 18 O 2.672024 3.658459 2.863111 1.433768 2.020179 19 O 2.677029 2.976479 3.588066 3.431590 4.333355 16 17 18 19 16 H 0.000000 17 S 3.461665 0.000000 18 O 2.008214 1.677228 0.000000 19 O 3.873375 1.458797 2.612746 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 1.624555 -1.424149 0.297452 2 1 0 1.528271 -2.488088 0.506035 3 6 0 2.835756 -0.912853 -0.164189 4 1 0 3.686725 -1.576778 -0.310444 5 6 0 2.957809 0.452853 -0.451755 6 1 0 3.902666 0.848994 -0.819346 7 6 0 1.866515 1.301455 -0.275702 8 1 0 1.964568 2.361284 -0.509548 9 6 0 0.642558 0.800438 0.198431 10 6 0 0.524383 -0.570834 0.492903 11 6 0 -0.775721 -1.109937 0.960558 12 1 0 -0.812158 -2.211813 0.924314 13 1 0 -0.976283 -0.821047 2.008634 14 6 0 -0.494081 1.749924 0.416671 15 1 0 -0.515798 2.115492 1.467471 16 1 0 -0.443416 2.626493 -0.264937 17 16 0 -2.138741 -0.387175 -0.101211 18 8 0 -1.812206 1.230997 0.195419 19 8 0 -1.838465 -0.778639 -1.474047 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9709589 0.7793511 0.6524730 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 343.9093376633 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\fht14\Labs\Year3\Transition States\Method3\rotatedA_productopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999937 -0.010775 -0.001164 -0.003088 Ang= -1.29 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) = -0.765964136556E-01 A.U. after 17 cycles NFock= 16 Conv=0.42D-08 -V/T= 0.9978 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 -0.000494697 0.000376095 0.000815284 2 1 -0.000003873 0.000024573 0.000011957 3 6 0.000624427 0.000260705 -0.000724507 4 1 0.000020578 0.000072447 0.000036398 5 6 0.000657087 -0.000863487 0.000081473 6 1 -0.000002326 -0.000041399 0.000065652 7 6 -0.001305383 0.000852264 0.000115760 8 1 -0.000121198 -0.000078547 -0.000124981 9 6 0.002132515 -0.001305106 0.001164698 10 6 -0.001948334 -0.000151773 -0.002388567 11 6 -0.007367318 0.004111227 -0.003393934 12 1 -0.001438350 0.000892428 -0.000888396 13 1 -0.000507280 -0.000288427 -0.000655422 14 6 -0.001037276 0.003000574 -0.000493427 15 1 0.000189162 -0.000940745 -0.000345931 16 1 -0.000010759 -0.000290530 -0.000129922 17 16 0.012603455 -0.002655509 0.004627269 18 8 -0.001072482 -0.003626044 0.001073019 19 8 -0.000917948 0.000651254 0.001153577 ------------------------------------------------------------------- Cartesian Forces: Max 0.012603455 RMS 0.002394397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.041052305 RMS 0.007960683 Search for a local minimum. Step number 34 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 34 33 DE= 2.33D-04 DEPred=-9.60D-05 R=-2.42D+00 Trust test=-2.42D+00 RLast= 4.44D-01 DXMaxT set to 4.79D-01 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 ITU= 1 0 -1 0 -1 0 -1 1 1 1 0 -1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.59644. Iteration 1 RMS(Cart)= 0.03234333 RMS(Int)= 0.00135257 Iteration 2 RMS(Cart)= 0.00305682 RMS(Int)= 0.00015405 Iteration 3 RMS(Cart)= 0.00000905 RMS(Int)= 0.00015396 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015396 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05689 -0.00002 -0.00013 0.00000 -0.00013 2.05676 R2 2.63313 0.00286 0.00131 0.00000 0.00131 2.63444 R3 2.65688 -0.00119 -0.00128 0.00000 -0.00128 2.65560 R4 2.05827 -0.00004 0.00005 0.00000 0.00005 2.05833 R5 2.64747 0.00273 -0.00060 0.00000 -0.00060 2.64687 R6 2.05694 -0.00004 -0.00006 0.00000 -0.00006 2.05688 R7 2.63347 0.00190 0.00137 0.00000 0.00136 2.63484 R8 2.05931 -0.00004 -0.00025 0.00000 -0.00025 2.05906 R9 2.65498 -0.00267 -0.00220 0.00000 -0.00220 2.65278 R10 2.65980 -0.00876 0.00127 0.00000 0.00127 2.66107 R11 2.82898 -0.00909 -0.00205 0.00000 -0.00205 2.82693 R12 2.80266 0.00497 -0.00045 0.00000 -0.00045 2.80221 R13 2.08451 -0.00085 0.00044 0.00000 0.00044 2.08495 R14 2.08911 -0.00067 -0.00088 0.00000 -0.00088 2.08823 R15 2.10286 -0.00074 -0.00100 0.00000 -0.00133 2.10153 R16 2.10051 -0.00010 -0.00089 0.00000 -0.00089 2.09963 R17 2.70943 -0.01128 -0.00199 0.00000 -0.00196 2.70747 R18 3.81758 0.00188 0.01077 0.00000 0.01093 3.82851 R19 3.16950 -0.00129 0.00596 0.00000 0.00596 3.17546 R20 2.75673 -0.00142 -0.00137 0.00000 -0.00137 2.75536 A1 2.09331 0.00149 0.00006 0.00000 0.00006 2.09337 A2 2.09139 0.00147 0.00083 0.00000 0.00082 2.09221 A3 2.09849 -0.00296 -0.00089 0.00000 -0.00089 2.09760 A4 2.09433 -0.00043 -0.00078 0.00000 -0.00078 2.09355 A5 2.09606 0.00095 0.00095 0.00000 0.00096 2.09701 A6 2.09276 -0.00053 -0.00016 0.00000 -0.00016 2.09260 A7 2.09407 0.00004 0.00008 0.00000 0.00008 2.09414 A8 2.09376 -0.00018 0.00024 0.00000 0.00024 2.09401 A9 2.09533 0.00014 -0.00031 0.00000 -0.00031 2.09501 A10 2.08823 0.00275 0.00095 0.00000 0.00095 2.08918 A11 2.10330 -0.00540 -0.00196 0.00000 -0.00195 2.10134 A12 2.09165 0.00264 0.00100 0.00000 0.00100 2.09266 A13 2.08424 0.00755 0.00253 0.00000 0.00253 2.08677 A14 2.07655 0.02025 0.00906 0.00000 0.00906 2.08561 A15 2.12195 -0.02773 -0.01152 0.00000 -0.01151 2.11044 A16 2.09038 0.00005 -0.00081 0.00000 -0.00081 2.08957 A17 2.10502 0.01276 0.00533 0.00000 0.00533 2.11035 A18 2.08715 -0.01290 -0.00438 0.00000 -0.00437 2.08277 A19 1.96243 0.00212 0.00034 0.00000 0.00034 1.96277 A20 1.94227 0.00091 0.00185 0.00000 0.00185 1.94412 A21 1.86105 -0.00026 -0.00047 0.00000 -0.00047 1.86058 A22 1.93996 0.00932 0.00003 0.00000 -0.00002 1.93994 A23 1.95645 0.00840 0.00698 0.00000 0.00702 1.96347 A24 2.03306 -0.04105 -0.01256 0.00000 -0.01265 2.02040 A25 1.89745 -0.00258 0.00008 0.00000 0.00001 1.89746 A26 1.80565 0.01915 -0.00337 0.00000 -0.00341 1.80224 A27 1.96629 0.00057 -0.00310 0.00000 -0.00310 1.96319 A28 2.15972 -0.01912 -0.00373 0.00000 -0.00387 2.15584 A29 2.28990 -0.01944 -0.06449 0.00000 -0.06489 2.22502 D1 -0.00622 -0.00084 0.00015 0.00000 0.00015 -0.00608 D2 3.12580 -0.00182 0.00151 0.00000 0.00151 3.12731 D3 3.13733 0.00030 0.00176 0.00000 0.00176 3.13909 D4 -0.01383 -0.00068 0.00313 0.00000 0.00312 -0.01071 D5 -3.12038 0.00021 -0.00472 0.00000 -0.00472 -3.12511 D6 -0.01741 -0.00290 -0.00007 0.00000 -0.00008 -0.01749 D7 0.01925 -0.00093 -0.00633 0.00000 -0.00634 0.01291 D8 3.12222 -0.00404 -0.00168 0.00000 -0.00169 3.12053 D9 -3.13363 0.00074 0.00029 0.00000 0.00029 -3.13334 D10 0.00020 0.00077 0.00133 0.00000 0.00133 0.00153 D11 -0.00160 -0.00023 0.00165 0.00000 0.00165 0.00005 D12 3.13223 -0.00020 0.00269 0.00000 0.00269 3.13492 D13 -3.13197 -0.00023 -0.00112 0.00000 -0.00113 -3.13310 D14 0.00797 0.00075 -0.00257 0.00000 -0.00257 0.00540 D15 0.00186 -0.00020 -0.00008 0.00000 -0.00009 0.00177 D16 -3.14138 0.00078 -0.00153 0.00000 -0.00153 3.14027 D17 -0.00249 -0.00234 -0.00064 0.00000 -0.00064 -0.00313 D18 3.10759 -0.00038 0.00188 0.00000 0.00186 3.10945 D19 3.13745 -0.00136 -0.00209 0.00000 -0.00209 3.13536 D20 -0.03566 0.00061 0.00043 0.00000 0.00042 -0.03524 D21 -0.01105 0.00239 0.00506 0.00000 0.00506 -0.00599 D22 -3.11442 0.00490 0.00028 0.00000 0.00028 -3.11415 D23 -3.12028 -0.00055 0.00214 0.00000 0.00213 -3.11815 D24 0.05953 0.00196 -0.00264 0.00000 -0.00265 0.05687 D25 -1.62440 -0.00190 -0.06466 0.00000 -0.06456 -1.68895 D26 0.50312 0.00742 -0.05953 0.00000 -0.05955 0.44356 D27 2.57786 0.00941 -0.06781 0.00000 -0.06791 2.50995 D28 1.48498 0.00080 -0.06186 0.00000 -0.06174 1.42323 D29 -2.67070 0.01012 -0.05672 0.00000 -0.05674 -2.72744 D30 -0.59595 0.01211 -0.06500 0.00000 -0.06510 -0.66105 D31 -0.20195 0.00003 0.01611 0.00000 0.01611 -0.18583 D32 1.88458 0.00177 0.01704 0.00000 0.01704 1.90162 D33 2.90110 -0.00279 0.02082 0.00000 0.02082 2.92192 D34 -1.29556 -0.00105 0.02174 0.00000 0.02174 -1.27382 D35 0.13396 0.00148 0.11590 0.00000 0.11587 0.24982 D36 2.28875 0.00137 0.11466 0.00000 0.11454 2.40329 D37 -1.35956 -0.00753 -0.08839 0.00000 -0.08747 -1.44703 D38 -2.05660 0.00566 -0.07640 0.00000 -0.07731 -2.13391 Item Value Threshold Converged? Maximum Force 0.041052 0.000450 NO RMS Force 0.007961 0.000300 NO Maximum Displacement 0.129134 0.001800 NO RMS Displacement 0.031199 0.001200 NO Predicted change in Energy=-2.172949D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.490219 -1.414242 0.556949 2 1 0 1.327990 -2.411852 0.960745 3 6 0 2.696406 -1.105007 -0.069923 4 1 0 3.477076 -1.860369 -0.149795 5 6 0 2.903294 0.172244 -0.606281 6 1 0 3.843119 0.408417 -1.101945 7 6 0 1.902052 1.138002 -0.512025 8 1 0 2.064747 2.127674 -0.937852 9 6 0 0.686432 0.841140 0.124186 10 6 0 0.480841 -0.442531 0.665372 11 6 0 -0.818253 -0.761627 1.305238 12 1 0 -0.943411 -1.842306 1.488959 13 1 0 -0.918537 -0.261030 2.285272 14 6 0 -0.357821 1.904833 0.250459 15 1 0 -0.308829 2.399129 1.245446 16 1 0 -0.270427 2.682233 -0.538526 17 16 0 -2.176050 -0.151263 0.205920 18 8 0 -1.715062 1.462737 0.127322 19 8 0 -2.014721 -0.839933 -1.069102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088391 0.000000 3 C 1.394088 2.154689 0.000000 4 H 2.155485 2.481129 1.089219 0.000000 5 C 2.422153 3.408035 1.400661 2.160815 0.000000 6 H 3.407368 4.305169 2.161128 2.487563 1.088454 7 C 2.797546 3.885880 2.420235 3.406191 1.394295 8 H 3.887118 4.975418 3.406247 4.303510 2.153325 9 C 2.433127 3.419560 2.804489 3.893702 2.428061 10 C 1.405284 2.164055 2.426574 3.413530 2.804162 11 C 2.512944 2.729154 3.789697 4.666284 4.286716 12 H 2.640916 2.400553 4.027653 4.714504 4.821367 13 H 3.181054 3.380428 4.396254 5.273410 4.811985 14 C 3.811227 4.688309 4.300010 5.389192 3.790876 15 H 4.272283 5.089771 4.800062 5.867120 4.325003 16 H 4.591410 5.545490 4.833722 5.901705 4.046868 17 S 3.893567 4.237726 4.972579 5.916537 5.154034 18 O 4.328443 4.996720 5.108157 6.170748 4.851058 19 O 3.906210 4.214847 4.823209 5.660941 5.042378 6 7 8 9 10 6 H 0.000000 7 C 2.155931 0.000000 8 H 2.478988 1.089610 0.000000 9 C 3.413989 1.403789 2.163988 0.000000 10 C 3.892613 2.429853 3.418338 1.408176 0.000000 11 C 5.375121 3.783001 4.657382 2.495561 1.482868 12 H 5.889772 4.580702 5.540683 3.423431 2.160130 13 H 5.881732 4.211637 4.999442 2.908779 2.148320 14 C 4.660060 2.505283 2.707504 1.495945 2.526979 15 H 5.168351 3.093080 3.236409 2.162197 3.005843 16 H 4.733809 2.665524 2.433112 2.178162 3.431898 17 S 6.184994 4.336884 4.948346 3.030734 2.712011 18 O 5.789307 3.687511 3.982925 2.480639 2.956609 19 O 5.989470 4.423084 5.046383 3.397966 3.064990 11 12 13 14 15 11 C 0.000000 12 H 1.103306 0.000000 13 H 1.105043 1.770640 0.000000 14 C 2.904233 3.989718 3.024207 0.000000 15 H 3.202103 4.295551 2.920518 1.112082 0.000000 16 H 3.944585 5.003505 4.129973 1.111074 1.806704 17 S 1.850583 2.454631 2.432507 2.745082 3.327405 18 O 2.671994 3.656886 2.874470 1.432730 2.025962 19 O 2.659918 2.948921 3.576112 3.467031 4.331134 16 17 18 19 16 H 0.000000 17 S 3.494897 0.000000 18 O 2.004369 1.680383 0.000000 19 O 3.966072 1.458072 2.612186 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 1.604437 -1.424821 0.309702 2 1 0 1.500317 -2.486231 0.526875 3 6 0 2.817652 -0.927167 -0.163510 4 1 0 3.661487 -1.600151 -0.309911 5 6 0 2.951354 0.435065 -0.460663 6 1 0 3.897499 0.819384 -0.837278 7 6 0 1.869860 1.296640 -0.281450 8 1 0 1.976470 2.354102 -0.521574 9 6 0 0.645658 0.808857 0.202308 10 6 0 0.513477 -0.560426 0.503226 11 6 0 -0.792143 -1.076588 0.980544 12 1 0 -0.838826 -2.178858 0.970253 13 1 0 -0.994252 -0.761678 2.020305 14 6 0 -0.488697 1.758051 0.426187 15 1 0 -0.542742 2.074737 1.490854 16 1 0 -0.416841 2.664567 -0.212210 17 16 0 -2.124610 -0.382602 -0.099998 18 8 0 -1.794484 1.249112 0.128500 19 8 0 -1.827884 -0.826851 -1.456675 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9626142 0.7864996 0.6565353 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 344.2525366882 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\rotatedA_productopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003869 -0.000134 -0.001339 Ang= -0.47 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.006898 0.001034 0.001756 Ang= 0.82 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) = -0.768980892348E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 0.9978 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 -0.000570709 0.000299375 0.000584857 2 1 -0.000011643 -0.000006892 -0.000022032 3 6 0.000526794 0.000260379 -0.000569904 4 1 0.000011153 0.000043348 0.000009993 5 6 0.000560695 -0.000724991 0.000180539 6 1 0.000013840 -0.000033221 0.000048160 7 6 -0.001050064 0.000525442 -0.000015986 8 1 -0.000109090 -0.000053703 -0.000107293 9 6 0.002362200 -0.001519530 0.000849788 10 6 0.000343090 -0.000017025 -0.001828066 11 6 -0.003583579 0.002076134 -0.000746446 12 1 -0.000841103 0.000109346 -0.000236317 13 1 -0.000134534 -0.000214621 0.000252207 14 6 -0.001046047 0.003178114 -0.000261523 15 1 0.000278445 -0.000624926 -0.000223241 16 1 0.000099378 -0.000301506 -0.000224611 17 16 0.005458537 0.000286931 0.001054282 18 8 -0.001641126 -0.003618349 0.001190629 19 8 -0.000666236 0.000335694 0.000064963 ------------------------------------------------------------------- Cartesian Forces: Max 0.005458537 RMS 0.001291545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.015852704 RMS 0.003109613 Search for a local minimum. Step number 35 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 30 31 32 34 33 35 ITU= 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 ITU= 1 1 0 -1 0 -1 0 -1 1 1 1 0 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00907 0.00932 0.01206 0.01602 Eigenvalues --- 0.02053 0.02254 0.02321 0.02823 0.02978 Eigenvalues --- 0.03034 0.04554 0.04743 0.05492 0.06146 Eigenvalues --- 0.07569 0.08848 0.09780 0.10254 0.10938 Eigenvalues --- 0.11049 0.11140 0.11965 0.12650 0.14584 Eigenvalues --- 0.14796 0.14999 0.16110 0.16858 0.21067 Eigenvalues --- 0.21731 0.25133 0.26259 0.26302 0.26948 Eigenvalues --- 0.27491 0.27552 0.27871 0.28033 0.32926 Eigenvalues --- 0.36618 0.40006 0.43352 0.51111 0.54640 Eigenvalues --- 0.61891 0.64311 0.69826 0.74149 1.31012 Eigenvalues --- 5.81980 RFO step: Lambda=-3.88348656D-04 EMin= 2.37200218D-03 Quartic linear search produced a step of -0.00903. Iteration 1 RMS(Cart)= 0.01859994 RMS(Int)= 0.00048372 Iteration 2 RMS(Cart)= 0.00100906 RMS(Int)= 0.00006098 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00006098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05676 0.00000 0.00000 0.00001 0.00001 2.05677 R2 2.63444 0.00148 0.00001 0.00191 0.00191 2.63636 R3 2.65560 -0.00069 -0.00001 -0.00188 -0.00189 2.65371 R4 2.05833 -0.00002 0.00000 -0.00016 -0.00015 2.05817 R5 2.64687 0.00094 0.00000 -0.00152 -0.00153 2.64534 R6 2.05688 -0.00002 0.00000 0.00003 0.00003 2.05691 R7 2.63484 0.00117 0.00001 0.00216 0.00217 2.63700 R8 2.05906 -0.00002 0.00000 -0.00006 -0.00006 2.05901 R9 2.65278 -0.00130 -0.00001 -0.00132 -0.00133 2.65145 R10 2.66107 -0.00362 0.00001 -0.00080 -0.00078 2.66028 R11 2.82693 -0.00213 -0.00001 0.01360 0.01359 2.84052 R12 2.80221 0.00325 0.00000 0.00811 0.00811 2.81033 R13 2.08495 -0.00005 0.00000 0.00100 0.00100 2.08595 R14 2.08823 0.00014 -0.00001 0.00228 0.00227 2.09050 R15 2.10153 -0.00118 0.00000 -0.00486 -0.00473 2.09680 R16 2.09963 -0.00004 -0.00001 -0.00048 -0.00048 2.09914 R17 2.70747 -0.00367 -0.00001 0.00553 0.00550 2.71297 R18 3.82851 0.00139 0.00006 0.00107 0.00107 3.82958 R19 3.17546 -0.00186 0.00004 -0.02260 -0.02256 3.15290 R20 2.75536 -0.00029 -0.00001 0.00296 0.00295 2.75831 A1 2.09337 0.00061 0.00000 -0.00038 -0.00038 2.09299 A2 2.09221 0.00061 0.00001 0.00117 0.00117 2.09339 A3 2.09760 -0.00122 -0.00001 -0.00079 -0.00079 2.09681 A4 2.09355 -0.00014 0.00000 -0.00018 -0.00018 2.09337 A5 2.09701 0.00035 0.00001 -0.00072 -0.00072 2.09629 A6 2.09260 -0.00021 0.00000 0.00089 0.00089 2.09349 A7 2.09414 0.00001 0.00000 0.00036 0.00036 2.09450 A8 2.09401 -0.00011 0.00000 0.00038 0.00037 2.09438 A9 2.09501 0.00010 0.00000 -0.00076 -0.00076 2.09426 A10 2.08918 0.00117 0.00001 -0.00072 -0.00071 2.08847 A11 2.10134 -0.00223 -0.00001 0.00011 0.00009 2.10144 A12 2.09266 0.00106 0.00001 0.00061 0.00062 2.09328 A13 2.08677 0.00314 0.00002 -0.00123 -0.00124 2.08552 A14 2.08561 0.00838 0.00006 -0.00284 -0.00281 2.08280 A15 2.11044 -0.01149 -0.00007 0.00443 0.00433 2.11476 A16 2.08957 0.00008 -0.00001 0.00215 0.00215 2.09172 A17 2.11035 0.00533 0.00003 -0.00331 -0.00329 2.10706 A18 2.08277 -0.00543 -0.00003 0.00100 0.00097 2.08374 A19 1.96277 0.00123 0.00000 0.00280 0.00281 1.96557 A20 1.94412 0.00030 0.00001 -0.00029 -0.00027 1.94385 A21 1.86058 -0.00036 0.00000 -0.00557 -0.00557 1.85501 A22 1.93994 0.00290 0.00000 0.00218 0.00223 1.94217 A23 1.96347 0.00390 0.00004 -0.01102 -0.01099 1.95248 A24 2.02040 -0.01585 -0.00008 -0.00395 -0.00399 2.01641 A25 1.89746 -0.00111 0.00000 0.00814 0.00816 1.90562 A26 1.80224 0.00699 -0.00002 0.00627 0.00623 1.80847 A27 1.96319 -0.00008 -0.00002 -0.00168 -0.00170 1.96149 A28 2.15584 -0.00771 -0.00002 0.00453 0.00465 2.16049 A29 2.22502 -0.00670 -0.00039 0.03644 0.03612 2.26113 D1 -0.00608 -0.00027 0.00000 -0.00316 -0.00316 -0.00924 D2 3.12731 -0.00056 0.00001 -0.00396 -0.00395 3.12336 D3 3.13909 0.00008 0.00001 -0.00356 -0.00354 3.13555 D4 -0.01071 -0.00021 0.00002 -0.00436 -0.00433 -0.01504 D5 -3.12511 0.00007 -0.00003 0.00596 0.00594 -3.11917 D6 -0.01749 -0.00085 0.00000 0.00045 0.00045 -0.01704 D7 0.01291 -0.00028 -0.00004 0.00636 0.00632 0.01923 D8 3.12053 -0.00120 -0.00001 0.00084 0.00083 3.12136 D9 -3.13334 0.00024 0.00000 -0.00019 -0.00019 -3.13353 D10 0.00153 0.00019 0.00001 -0.00388 -0.00387 -0.00233 D11 0.00005 -0.00005 0.00001 -0.00100 -0.00099 -0.00094 D12 3.13492 -0.00010 0.00002 -0.00468 -0.00466 3.13026 D13 -3.13310 0.00004 -0.00001 0.00937 0.00936 -3.12374 D14 0.00540 0.00032 -0.00002 0.01014 0.01012 0.01553 D15 0.00177 -0.00001 0.00000 0.00569 0.00569 0.00746 D16 3.14027 0.00027 -0.00001 0.00646 0.00645 -3.13646 D17 -0.00313 -0.00081 0.00000 -0.00811 -0.00810 -0.01124 D18 3.10945 0.00001 0.00001 0.00601 0.00599 3.11544 D19 3.13536 -0.00053 -0.00001 -0.00734 -0.00734 3.12802 D20 -0.03524 0.00029 0.00000 0.00678 0.00675 -0.02849 D21 -0.00599 0.00078 0.00003 -0.00015 -0.00012 -0.00611 D22 -3.11415 0.00148 0.00000 0.00536 0.00538 -3.10877 D23 -3.11815 -0.00039 0.00001 -0.01434 -0.01435 -3.13250 D24 0.05687 0.00030 -0.00002 -0.00883 -0.00886 0.04802 D25 -1.68895 -0.00111 -0.00040 0.02863 0.02819 -1.66076 D26 0.44356 0.00237 -0.00036 0.03289 0.03251 0.47607 D27 2.50995 0.00307 -0.00041 0.02983 0.02946 2.53941 D28 1.42323 -0.00002 -0.00038 0.04284 0.04243 1.46566 D29 -2.72744 0.00346 -0.00035 0.04710 0.04675 -2.68069 D30 -0.66105 0.00416 -0.00040 0.04404 0.04370 -0.61735 D31 -0.18583 -0.00027 0.00010 -0.00945 -0.00935 -0.19519 D32 1.90162 0.00032 0.00010 -0.01487 -0.01477 1.88685 D33 2.92192 -0.00108 0.00013 -0.01492 -0.01479 2.90712 D34 -1.27382 -0.00049 0.00013 -0.02034 -0.02020 -1.29402 D35 0.24982 -0.00185 0.00071 -0.06177 -0.06104 0.18878 D36 2.40329 -0.00132 0.00070 -0.07345 -0.07274 2.33055 D37 -1.44703 -0.00355 -0.00055 0.04185 0.04094 -1.40609 D38 -2.13391 0.00179 -0.00046 0.03809 0.03799 -2.09592 Item Value Threshold Converged? Maximum Force 0.015853 0.000450 NO RMS Force 0.003110 0.000300 NO Maximum Displacement 0.070204 0.001800 NO RMS Displacement 0.018500 0.001200 NO Predicted change in Energy=-1.991878D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.487256 -1.415852 0.554165 2 1 0 1.321789 -2.415967 0.950390 3 6 0 2.696010 -1.105665 -0.069532 4 1 0 3.475339 -1.862092 -0.151296 5 6 0 2.904705 0.172889 -0.599943 6 1 0 3.845553 0.410809 -1.092859 7 6 0 1.901755 1.138731 -0.507768 8 1 0 2.063704 2.126906 -0.937263 9 6 0 0.688019 0.843309 0.131150 10 6 0 0.482373 -0.441586 0.668315 11 6 0 -0.820689 -0.765311 1.307752 12 1 0 -0.953794 -1.848154 1.475659 13 1 0 -0.913815 -0.283896 2.299389 14 6 0 -0.362646 1.912046 0.246602 15 1 0 -0.298239 2.436279 1.222405 16 1 0 -0.286815 2.657153 -0.573754 17 16 0 -2.164726 -0.152026 0.215615 18 8 0 -1.721287 1.455586 0.164111 19 8 0 -1.995428 -0.816912 -1.072717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088395 0.000000 3 C 1.395099 2.155369 0.000000 4 H 2.156219 2.481586 1.089137 0.000000 5 C 2.421823 3.407541 1.399854 2.160568 0.000000 6 H 3.407484 4.305220 2.160634 2.487907 1.088470 7 C 2.797393 3.885675 2.420787 3.407078 1.395441 8 H 3.886874 4.975075 3.406212 4.303784 2.153892 9 C 2.433419 3.419898 2.805495 3.894627 2.428509 10 C 1.404285 2.163878 2.426028 3.412836 2.802455 11 C 2.513504 2.728110 3.792087 4.667719 4.289299 12 H 2.644761 2.403456 4.032367 4.718517 4.825014 13 H 3.176833 3.370971 4.395217 5.268893 4.816210 14 C 3.819900 4.697269 4.308352 5.397459 3.796958 15 H 4.298075 5.122770 4.814561 5.882426 4.324666 16 H 4.583547 5.535989 4.828073 5.895410 4.044510 17 S 3.879284 4.221506 4.961602 5.905022 5.144885 18 O 4.323430 4.986730 5.111469 6.173443 4.860956 19 O 3.890317 4.201651 4.806179 5.645415 5.021407 6 7 8 9 10 6 H 0.000000 7 C 2.156514 0.000000 8 H 2.478746 1.089579 0.000000 9 C 3.413982 1.403085 2.163709 0.000000 10 C 3.890925 2.428008 3.416964 1.407761 0.000000 11 C 5.377732 3.785921 4.660980 2.499650 1.487161 12 H 5.893550 4.583627 5.543338 3.427423 2.166290 13 H 5.885707 4.222728 5.015327 2.921938 2.152814 14 C 4.664419 2.508904 2.708297 1.503138 2.536037 15 H 5.160812 3.084980 3.215377 2.168201 3.032899 16 H 4.732018 2.664545 2.436851 2.176517 3.425868 17 S 6.176758 4.327310 4.939867 3.022579 2.701095 18 O 5.801831 3.698412 3.998731 2.486107 2.951203 19 O 5.968648 4.396788 5.016071 3.377354 3.051485 11 12 13 14 15 11 C 0.000000 12 H 1.103838 0.000000 13 H 1.106244 1.768341 0.000000 14 C 2.916177 3.999893 3.056123 0.000000 15 H 3.245061 4.341689 2.989680 1.109577 0.000000 16 H 3.941872 4.994272 4.159069 1.110819 1.809724 17 S 1.837204 2.435348 2.433985 2.740228 3.346151 18 O 2.655444 3.636469 2.870057 1.435641 2.026527 19 O 2.655054 2.939844 3.581214 3.442934 4.327966 16 17 18 19 16 H 0.000000 17 S 3.470035 0.000000 18 O 2.011447 1.668445 0.000000 19 O 3.903518 1.459636 2.601758 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 1.601459 -1.423846 0.305398 2 1 0 1.496205 -2.486961 0.513510 3 6 0 2.817521 -0.922956 -0.160011 4 1 0 3.662049 -1.595002 -0.306123 5 6 0 2.950813 0.440083 -0.449745 6 1 0 3.898134 0.827798 -0.819917 7 6 0 1.865457 1.299738 -0.275814 8 1 0 1.970398 2.356657 -0.518902 9 6 0 0.642193 0.810340 0.206641 10 6 0 0.512031 -0.559880 0.502185 11 6 0 -0.797668 -1.083652 0.973350 12 1 0 -0.848824 -2.185959 0.945755 13 1 0 -0.995868 -0.790070 2.021349 14 6 0 -0.500875 1.763532 0.416984 15 1 0 -0.545060 2.113362 1.469043 16 1 0 -0.435392 2.643453 -0.257827 17 16 0 -2.114939 -0.389066 -0.102600 18 8 0 -1.807475 1.230907 0.152079 19 8 0 -1.806052 -0.805705 -1.466982 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9664089 0.7889363 0.6586842 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 344.4299713981 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\fht14\Labs\Year3\Transition States\Method3\rotatedA_productopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002117 0.001063 -0.001149 Ang= -0.30 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) = -0.770545466373E-01 A.U. after 15 cycles NFock= 14 Conv=0.92D-08 -V/T= 0.9978 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 0.000339435 0.000382956 0.000560322 2 1 0.000007731 0.000051966 0.000029483 3 6 0.000042673 0.000000414 -0.000184313 4 1 0.000009513 0.000030115 0.000009665 5 6 0.000082496 -0.000128671 -0.000171546 6 1 -0.000008772 -0.000014887 0.000027034 7 6 -0.000407053 0.000439554 0.000346403 8 1 -0.000035442 -0.000022247 0.000010913 9 6 -0.000798852 0.000983228 0.000824309 10 6 -0.002067341 -0.000742230 -0.000250784 11 6 0.000941988 0.000684486 0.000097952 12 1 0.000212525 -0.000215639 0.000129768 13 1 -0.000227216 0.000041155 -0.000628802 14 6 0.001136467 -0.001245569 -0.001945076 15 1 0.000078873 -0.000478891 0.000213555 16 1 -0.000402839 -0.000077726 0.000181456 17 16 0.000095452 -0.001526682 -0.001313618 18 8 0.001397955 0.001666855 0.001398117 19 8 -0.000397593 0.000171812 0.000665164 ------------------------------------------------------------------- Cartesian Forces: Max 0.002067341 RMS 0.000710045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002454891 RMS 0.000462487 Search for a local minimum. Step number 36 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 32 34 33 35 36 DE= -1.56D-04 DEPred=-1.99D-04 R= 7.85D-01 TightC=F SS= 1.41D+00 RLast= 1.59D-01 DXNew= 8.0580D-01 4.7570D-01 Trust test= 7.85D-01 RLast= 1.59D-01 DXMaxT set to 4.79D-01 ITU= 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 ITU= 1 1 1 0 -1 0 -1 0 -1 1 1 1 0 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00249 0.00909 0.00927 0.01198 0.01593 Eigenvalues --- 0.02120 0.02254 0.02318 0.02845 0.03016 Eigenvalues --- 0.03262 0.04520 0.04776 0.05508 0.06262 Eigenvalues --- 0.07737 0.08931 0.09759 0.10256 0.10939 Eigenvalues --- 0.11050 0.11141 0.11933 0.13162 0.14657 Eigenvalues --- 0.14794 0.15029 0.16849 0.18451 0.21452 Eigenvalues --- 0.21662 0.25230 0.26260 0.26329 0.26970 Eigenvalues --- 0.27502 0.27538 0.27882 0.28033 0.32975 Eigenvalues --- 0.38669 0.39995 0.43472 0.52370 0.55232 Eigenvalues --- 0.62518 0.64346 0.69667 0.73716 1.28712 Eigenvalues --- 5.35621 RFO step: Lambda=-1.21927513D-04 EMin= 2.49388954D-03 Quartic linear search produced a step of -0.14202. Iteration 1 RMS(Cart)= 0.01572254 RMS(Int)= 0.00028813 Iteration 2 RMS(Cart)= 0.00065246 RMS(Int)= 0.00002139 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00002139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05677 -0.00004 0.00000 -0.00005 -0.00005 2.05672 R2 2.63636 0.00022 -0.00027 -0.00019 -0.00046 2.63590 R3 2.65371 0.00002 0.00027 0.00081 0.00108 2.65479 R4 2.05817 -0.00001 0.00002 -0.00010 -0.00008 2.05810 R5 2.64534 0.00001 0.00022 0.00034 0.00056 2.64590 R6 2.05691 -0.00002 0.00000 -0.00007 -0.00008 2.05683 R7 2.63700 0.00008 -0.00031 -0.00020 -0.00050 2.63650 R8 2.05901 -0.00003 0.00001 -0.00003 -0.00002 2.05899 R9 2.65145 -0.00045 0.00019 0.00056 0.00075 2.65219 R10 2.66028 -0.00020 0.00011 0.00140 0.00151 2.66179 R11 2.84052 -0.00245 -0.00193 -0.00104 -0.00297 2.83755 R12 2.81033 -0.00110 -0.00115 -0.00041 -0.00157 2.80876 R13 2.08595 0.00021 -0.00014 0.00027 0.00013 2.08608 R14 2.09050 -0.00053 -0.00032 0.00006 -0.00026 2.09024 R15 2.09680 0.00006 0.00067 0.00084 0.00156 2.09836 R16 2.09914 -0.00021 0.00007 -0.00084 -0.00078 2.09837 R17 2.71297 -0.00091 -0.00078 -0.00143 -0.00221 2.71076 R18 3.82958 -0.00024 -0.00015 -0.00801 -0.00819 3.82139 R19 3.15290 0.00137 0.00320 -0.00008 0.00312 3.15603 R20 2.75831 -0.00071 -0.00042 -0.00131 -0.00173 2.75659 A1 2.09299 -0.00002 0.00005 -0.00038 -0.00032 2.09266 A2 2.09339 -0.00005 -0.00017 -0.00069 -0.00085 2.09253 A3 2.09681 0.00006 0.00011 0.00108 0.00117 2.09798 A4 2.09337 -0.00001 0.00003 0.00016 0.00019 2.09356 A5 2.09629 0.00006 0.00010 -0.00004 0.00006 2.09635 A6 2.09349 -0.00005 -0.00013 -0.00011 -0.00023 2.09326 A7 2.09450 0.00004 -0.00005 -0.00001 -0.00006 2.09444 A8 2.09438 -0.00012 -0.00005 -0.00022 -0.00028 2.09410 A9 2.09426 0.00008 0.00011 0.00026 0.00037 2.09463 A10 2.08847 0.00012 0.00010 -0.00012 -0.00002 2.08845 A11 2.10144 -0.00018 -0.00001 0.00043 0.00041 2.10185 A12 2.09328 0.00006 -0.00009 -0.00032 -0.00040 2.09288 A13 2.08552 0.00063 0.00018 0.00023 0.00040 2.08592 A14 2.08280 -0.00014 0.00040 -0.00532 -0.00492 2.07788 A15 2.11476 -0.00049 -0.00061 0.00505 0.00444 2.11921 A16 2.09172 -0.00044 -0.00031 -0.00130 -0.00163 2.09008 A17 2.10706 0.00049 0.00047 -0.00103 -0.00056 2.10650 A18 2.08374 -0.00004 -0.00014 0.00255 0.00242 2.08616 A19 1.96557 -0.00031 -0.00040 0.00002 -0.00038 1.96519 A20 1.94385 0.00031 0.00004 -0.00133 -0.00129 1.94256 A21 1.85501 0.00010 0.00079 -0.00026 0.00053 1.85553 A22 1.94217 -0.00110 -0.00032 -0.00428 -0.00461 1.93756 A23 1.95248 0.00092 0.00156 0.00272 0.00427 1.95675 A24 2.01641 -0.00003 0.00057 0.00122 0.00179 2.01820 A25 1.90562 0.00015 -0.00116 0.00397 0.00283 1.90845 A26 1.80847 -0.00025 -0.00088 0.00175 0.00087 1.80934 A27 1.96149 0.00069 0.00024 0.00625 0.00649 1.96798 A28 2.16049 0.00008 -0.00066 0.00571 0.00505 2.16554 A29 2.26113 0.00012 -0.00513 0.03372 0.02867 2.28980 D1 -0.00924 -0.00004 0.00045 0.00061 0.00106 -0.00818 D2 3.12336 0.00001 0.00056 0.00328 0.00384 3.12720 D3 3.13555 0.00011 0.00050 0.00123 0.00173 3.13728 D4 -0.01504 0.00016 0.00062 0.00390 0.00452 -0.01052 D5 -3.11917 -0.00020 -0.00084 -0.01141 -0.01224 -3.13141 D6 -0.01704 0.00009 -0.00006 -0.00480 -0.00487 -0.02190 D7 0.01923 -0.00035 -0.00090 -0.01203 -0.01292 0.00631 D8 3.12136 -0.00006 -0.00012 -0.00542 -0.00554 3.11582 D9 -3.13353 -0.00006 0.00003 0.00221 0.00224 -3.13130 D10 -0.00233 0.00009 0.00055 0.00483 0.00538 0.00305 D11 -0.00094 -0.00002 0.00014 0.00489 0.00503 0.00409 D12 3.13026 0.00013 0.00066 0.00751 0.00817 3.13843 D13 -3.12374 -0.00018 -0.00133 -0.00344 -0.00477 -3.12851 D14 0.01553 -0.00016 -0.00144 -0.00543 -0.00687 0.00866 D15 0.00746 -0.00004 -0.00081 -0.00082 -0.00163 0.00583 D16 -3.13646 -0.00001 -0.00092 -0.00281 -0.00373 -3.14019 D17 -0.01124 -0.00003 0.00115 -0.00268 -0.00154 -0.01277 D18 3.11544 -0.00026 -0.00085 -0.00543 -0.00627 3.10917 D19 3.12802 0.00000 0.00104 -0.00468 -0.00364 3.12438 D20 -0.02849 -0.00024 -0.00096 -0.00742 -0.00837 -0.03686 D21 -0.00611 0.00028 0.00002 0.01137 0.01139 0.00528 D22 -3.10877 -0.00001 -0.00076 0.00494 0.00416 -3.10461 D23 -3.13250 0.00052 0.00204 0.01427 0.01632 -3.11619 D24 0.04802 0.00022 0.00126 0.00783 0.00909 0.05711 D25 -1.66076 0.00000 -0.00400 0.02838 0.02437 -1.63639 D26 0.47607 0.00006 -0.00462 0.03237 0.02775 0.50382 D27 2.53941 0.00042 -0.00418 0.03760 0.03343 2.57285 D28 1.46566 -0.00022 -0.00603 0.02554 0.01950 1.48516 D29 -2.68069 -0.00016 -0.00664 0.02953 0.02289 -2.65780 D30 -0.61735 0.00019 -0.00621 0.03476 0.02857 -0.58878 D31 -0.19519 0.00008 0.00133 -0.01111 -0.00979 -0.20498 D32 1.88685 0.00021 0.00210 -0.01237 -0.01027 1.87658 D33 2.90712 0.00036 0.00210 -0.00462 -0.00252 2.90460 D34 -1.29402 0.00048 0.00287 -0.00588 -0.00300 -1.29702 D35 0.18878 -0.00127 0.00867 -0.06410 -0.05541 0.13337 D36 2.33055 -0.00030 0.01033 -0.05869 -0.04833 2.28222 D37 -1.40609 -0.00029 -0.00581 0.04186 0.03593 -1.37015 D38 -2.09592 -0.00034 -0.00540 0.03426 0.02898 -2.06695 Item Value Threshold Converged? Maximum Force 0.002455 0.000450 NO RMS Force 0.000462 0.000300 NO Maximum Displacement 0.070359 0.001800 NO RMS Displacement 0.016036 0.001200 NO Predicted change in Energy=-7.080838D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.493149 -1.414726 0.561521 2 1 0 1.333324 -2.412037 0.966950 3 6 0 2.701249 -1.103047 -0.062157 4 1 0 3.485239 -1.855437 -0.135654 5 6 0 2.905048 0.173280 -0.600552 6 1 0 3.844785 0.411579 -1.095312 7 6 0 1.899970 1.136706 -0.510300 8 1 0 2.059500 2.124355 -0.941878 9 6 0 0.685522 0.839339 0.127230 10 6 0 0.480201 -0.446700 0.663872 11 6 0 -0.823378 -0.776664 1.297110 12 1 0 -0.952929 -1.860586 1.461229 13 1 0 -0.920408 -0.298336 2.289712 14 6 0 -0.358625 1.912116 0.243897 15 1 0 -0.273053 2.447354 1.213016 16 1 0 -0.299270 2.645418 -0.587820 17 16 0 -2.173412 -0.146398 0.218847 18 8 0 -1.719572 1.460759 0.201343 19 8 0 -2.018274 -0.790727 -1.080631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088368 0.000000 3 C 1.394856 2.154932 0.000000 4 H 2.156085 2.481185 1.089097 0.000000 5 C 2.421908 3.407528 1.400148 2.160658 0.000000 6 H 3.407445 4.305017 2.160828 2.487886 1.088430 7 C 2.797161 3.885477 2.420615 3.406811 1.395177 8 H 3.886651 4.974918 3.406152 4.303657 2.153636 9 C 2.433450 3.419974 2.805688 3.894784 2.428909 10 C 1.404854 2.163845 2.427131 3.413801 2.804110 11 C 2.512869 2.726685 3.791718 4.666984 4.290067 12 H 2.644157 2.403199 4.030829 4.716715 4.824059 13 H 3.171471 3.361062 4.392635 5.264664 4.817693 14 C 3.820711 4.699340 4.306705 5.395721 3.793179 15 H 4.296462 5.123932 4.803945 5.870067 4.308222 16 H 4.584596 5.537195 4.830158 5.897852 4.047133 17 S 3.894836 4.241459 4.975586 5.921724 5.154063 18 O 4.326629 4.990479 5.117245 6.180678 4.867007 19 O 3.926338 4.249053 4.838257 5.684651 5.039731 6 7 8 9 10 6 H 0.000000 7 C 2.156468 0.000000 8 H 2.478787 1.089568 0.000000 9 C 3.414460 1.403480 2.163810 0.000000 10 C 3.892532 2.429321 3.418032 1.408559 0.000000 11 C 5.378415 3.787392 4.662613 2.501372 1.486332 12 H 5.892088 4.583636 5.543411 3.428363 2.165344 13 H 5.888075 4.225392 5.019208 2.923977 2.151062 14 C 4.659802 2.504261 2.701562 1.501567 2.538508 15 H 5.140949 3.067515 3.191975 2.164142 3.040477 16 H 4.735058 2.668122 2.441446 2.177850 3.425712 17 S 6.185228 4.332487 4.941775 3.025487 2.707377 18 O 5.808973 3.703043 4.003586 2.485183 2.948107 19 O 5.985084 4.403738 5.014499 3.380319 3.066598 11 12 13 14 15 11 C 0.000000 12 H 1.103905 0.000000 13 H 1.106107 1.768634 0.000000 14 C 2.924858 4.008538 3.063830 0.000000 15 H 3.271731 4.368317 3.019463 1.110403 0.000000 16 H 3.941865 4.992990 4.163134 1.110409 1.811885 17 S 1.839152 2.443672 2.425199 2.744368 3.365604 18 O 2.647628 3.634060 2.845059 1.434473 2.022195 19 O 2.661133 2.956453 3.578683 3.437175 4.334950 16 17 18 19 16 H 0.000000 17 S 3.457941 0.000000 18 O 2.010834 1.670099 0.000000 19 O 3.873620 1.458722 2.608040 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 1.611998 -1.423839 0.306808 2 1 0 1.513088 -2.486083 0.522215 3 6 0 2.826443 -0.918621 -0.157414 4 1 0 3.675644 -1.586237 -0.296265 5 6 0 2.953555 0.444200 -0.452334 6 1 0 3.899209 0.834821 -0.823595 7 6 0 1.865233 1.299668 -0.278421 8 1 0 1.966378 2.357021 -0.521182 9 6 0 0.642344 0.805585 0.201349 10 6 0 0.514672 -0.566571 0.492770 11 6 0 -0.793731 -1.098476 0.955741 12 1 0 -0.839447 -2.200909 0.921741 13 1 0 -0.995759 -0.811322 2.004644 14 6 0 -0.495980 1.760837 0.416792 15 1 0 -0.519874 2.121481 1.466725 16 1 0 -0.446551 2.631759 -0.270275 17 16 0 -2.120595 -0.389274 -0.102061 18 8 0 -1.807202 1.224807 0.190781 19 8 0 -1.826595 -0.780914 -1.476126 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9706243 0.7850418 0.6564984 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 344.2817301602 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\fht14\Labs\Year3\Transition States\Method3\rotatedA_productopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.003255 -0.001027 -0.000040 Ang= -0.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.771408032279E-01 A.U. after 15 cycles NFock= 14 Conv=0.52D-08 -V/T= 0.9978 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 -0.000227029 0.000427208 0.000265922 2 1 -0.000039424 -0.000010834 -0.000066218 3 6 0.000183769 0.000308493 -0.000121224 4 1 -0.000021717 -0.000009071 -0.000066350 5 6 0.000155273 -0.000342577 0.000094065 6 1 0.000000315 -0.000011323 0.000031362 7 6 -0.000571940 0.000122958 0.000152966 8 1 0.000001623 0.000008870 0.000059178 9 6 0.000056369 -0.000091753 0.000675762 10 6 -0.001155590 0.000117953 -0.000584327 11 6 0.000132479 0.000886960 0.000023467 12 1 -0.000102680 0.000063185 -0.000256363 13 1 0.000038940 -0.000085010 -0.000052619 14 6 0.000324372 -0.001225615 -0.001128934 15 1 0.000069014 -0.000161225 -0.000008133 16 1 -0.000016616 -0.000019761 0.000089737 17 16 0.001327627 -0.000971992 -0.000314389 18 8 -0.000080536 0.000835668 0.000867153 19 8 -0.000074248 0.000157867 0.000338944 ------------------------------------------------------------------- Cartesian Forces: Max 0.001327627 RMS 0.000446532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003677290 RMS 0.000824678 Search for a local minimum. Step number 37 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 32 34 33 35 36 37 DE= -8.63D-05 DEPred=-7.08D-05 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 1.20D-01 DXNew= 8.0580D-01 3.5878D-01 Trust test= 1.22D+00 RLast= 1.20D-01 DXMaxT set to 4.79D-01 ITU= 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 ITU= 1 1 1 1 0 -1 0 -1 0 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00167 0.00912 0.00956 0.01206 0.01599 Eigenvalues --- 0.02126 0.02253 0.02325 0.02847 0.03008 Eigenvalues --- 0.03159 0.04630 0.04911 0.05585 0.06464 Eigenvalues --- 0.07962 0.08944 0.09891 0.10256 0.10939 Eigenvalues --- 0.11048 0.11140 0.11989 0.13127 0.14781 Eigenvalues --- 0.14876 0.15026 0.16750 0.17551 0.21535 Eigenvalues --- 0.22015 0.25237 0.26253 0.26319 0.26971 Eigenvalues --- 0.27513 0.27541 0.27868 0.28034 0.33024 Eigenvalues --- 0.38701 0.39967 0.43588 0.52498 0.55443 Eigenvalues --- 0.62489 0.64336 0.69645 0.73476 1.24649 Eigenvalues --- 4.81103 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 RFO step: Lambda=-3.60055516D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.32004 -0.32004 Iteration 1 RMS(Cart)= 0.01898502 RMS(Int)= 0.00058330 Iteration 2 RMS(Cart)= 0.00134062 RMS(Int)= 0.00011045 Iteration 3 RMS(Cart)= 0.00000147 RMS(Int)= 0.00011044 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05672 -0.00001 -0.00002 0.00010 0.00009 2.05681 R2 2.63590 0.00037 -0.00015 0.00027 0.00012 2.63602 R3 2.65479 -0.00043 0.00034 -0.00032 0.00003 2.65482 R4 2.05810 0.00000 -0.00002 -0.00004 -0.00006 2.05803 R5 2.64590 -0.00006 0.00018 -0.00062 -0.00044 2.64546 R6 2.05683 -0.00002 -0.00002 -0.00009 -0.00011 2.05672 R7 2.63650 0.00021 -0.00016 0.00027 0.00011 2.63662 R8 2.05899 -0.00002 -0.00001 0.00000 0.00000 2.05898 R9 2.65219 -0.00064 0.00024 -0.00024 0.00000 2.65219 R10 2.66179 -0.00164 0.00048 -0.00147 -0.00099 2.66080 R11 2.83755 -0.00208 -0.00095 -0.00005 -0.00100 2.83655 R12 2.80876 -0.00037 -0.00050 -0.00012 -0.00062 2.80814 R13 2.08608 -0.00009 0.00004 0.00064 0.00068 2.08675 R14 2.09024 -0.00009 -0.00008 0.00004 -0.00004 2.09019 R15 2.09836 0.00003 0.00050 0.00098 0.00171 2.10007 R16 2.09837 -0.00008 -0.00025 -0.00026 -0.00051 2.09786 R17 2.71076 -0.00138 -0.00071 -0.00006 -0.00080 2.70996 R18 3.82139 0.00011 -0.00262 -0.00683 -0.00956 3.81184 R19 3.15603 0.00044 0.00100 -0.00061 0.00039 3.15642 R20 2.75659 -0.00038 -0.00055 0.00019 -0.00036 2.75622 A1 2.09266 0.00011 -0.00010 -0.00056 -0.00066 2.09201 A2 2.09253 0.00009 -0.00027 -0.00033 -0.00060 2.09194 A3 2.09798 -0.00020 0.00038 0.00088 0.00125 2.09923 A4 2.09356 -0.00001 0.00006 0.00006 0.00013 2.09369 A5 2.09635 0.00004 0.00002 -0.00029 -0.00028 2.09607 A6 2.09326 -0.00004 -0.00007 0.00022 0.00015 2.09341 A7 2.09444 0.00008 -0.00002 0.00034 0.00032 2.09476 A8 2.09410 -0.00019 -0.00009 -0.00063 -0.00073 2.09337 A9 2.09463 0.00011 0.00012 0.00029 0.00041 2.09504 A10 2.08845 0.00030 -0.00001 -0.00024 -0.00025 2.08821 A11 2.10185 -0.00056 0.00013 0.00037 0.00050 2.10234 A12 2.09288 0.00026 -0.00013 -0.00012 -0.00025 2.09263 A13 2.08592 0.00105 0.00013 0.00049 0.00062 2.08654 A14 2.07788 0.00189 -0.00157 -0.00420 -0.00577 2.07211 A15 2.11921 -0.00293 0.00142 0.00369 0.00511 2.12431 A16 2.09008 -0.00015 -0.00052 -0.00080 -0.00133 2.08875 A17 2.10650 0.00125 -0.00018 -0.00162 -0.00181 2.10469 A18 2.08616 -0.00110 0.00077 0.00259 0.00335 2.08951 A19 1.96519 0.00004 -0.00012 -0.00071 -0.00083 1.96436 A20 1.94256 0.00003 -0.00041 0.00042 0.00000 1.94256 A21 1.85553 0.00007 0.00017 0.00030 0.00047 1.85600 A22 1.93756 0.00066 -0.00148 -0.00196 -0.00342 1.93414 A23 1.95675 0.00110 0.00137 -0.00214 -0.00081 1.95594 A24 2.01820 -0.00368 0.00057 0.00453 0.00515 2.02335 A25 1.90845 -0.00042 0.00091 0.00199 0.00298 1.91143 A26 1.80934 0.00153 0.00028 0.00292 0.00322 1.81256 A27 1.96798 0.00006 0.00208 0.00029 0.00237 1.97035 A28 2.16554 -0.00252 0.00162 -0.00210 -0.00030 2.16524 A29 2.28980 -0.00196 0.00918 0.02810 0.03755 2.32736 D1 -0.00818 -0.00003 0.00034 0.00046 0.00079 -0.00739 D2 3.12720 -0.00009 0.00123 0.00038 0.00161 3.12881 D3 3.13728 0.00005 0.00055 0.00248 0.00304 3.14032 D4 -0.01052 -0.00002 0.00145 0.00241 0.00386 -0.00666 D5 -3.13141 0.00003 -0.00392 0.00153 -0.00238 -3.13379 D6 -0.02190 -0.00001 -0.00156 0.00797 0.00641 -0.01550 D7 0.00631 -0.00004 -0.00413 -0.00050 -0.00463 0.00168 D8 3.11582 -0.00008 -0.00177 0.00594 0.00416 3.11998 D9 -3.13130 0.00002 0.00072 -0.00286 -0.00214 -3.13343 D10 0.00305 0.00000 0.00172 -0.00276 -0.00103 0.00201 D11 0.00409 -0.00004 0.00161 -0.00293 -0.00132 0.00277 D12 3.13843 -0.00006 0.00261 -0.00283 -0.00022 3.13821 D13 -3.12851 0.00000 -0.00153 -0.00021 -0.00174 -3.13025 D14 0.00866 0.00007 -0.00220 0.00118 -0.00101 0.00765 D15 0.00583 -0.00002 -0.00052 -0.00012 -0.00064 0.00520 D16 -3.14019 0.00004 -0.00119 0.00128 0.00009 -3.14009 D17 -0.01277 -0.00013 -0.00049 0.00071 0.00022 -0.01256 D18 3.10917 0.00007 -0.00201 -0.00042 -0.00242 3.10675 D19 3.12438 -0.00006 -0.00117 0.00211 0.00095 3.12532 D20 -0.03686 0.00013 -0.00268 0.00098 -0.00169 -0.03855 D21 0.00528 0.00011 0.00364 -0.00106 0.00258 0.00786 D22 -3.10461 0.00012 0.00133 -0.00735 -0.00603 -3.11064 D23 -3.11619 -0.00014 0.00522 0.00019 0.00543 -3.11076 D24 0.05711 -0.00014 0.00291 -0.00610 -0.00319 0.05393 D25 -1.63639 -0.00026 0.00780 0.03327 0.04099 -1.59541 D26 0.50382 0.00047 0.00888 0.03289 0.04178 0.54560 D27 2.57285 0.00068 0.01070 0.03840 0.04918 2.62203 D28 1.48516 -0.00002 0.00624 0.03208 0.03823 1.52340 D29 -2.65780 0.00072 0.00732 0.03170 0.03903 -2.61878 D30 -0.58878 0.00092 0.00914 0.03720 0.04643 -0.54235 D31 -0.20498 -0.00022 -0.00313 -0.01423 -0.01737 -0.22235 D32 1.87658 -0.00008 -0.00329 -0.01404 -0.01733 1.85925 D33 2.90460 -0.00024 -0.00081 -0.00786 -0.00867 2.89594 D34 -1.29702 -0.00010 -0.00096 -0.00767 -0.00863 -1.30565 D35 0.13337 -0.00072 -0.01773 -0.05944 -0.07712 0.05625 D36 2.28222 -0.00043 -0.01547 -0.05727 -0.07262 2.20959 D37 -1.37015 -0.00085 0.01150 0.04346 0.05431 -1.31584 D38 -2.06695 0.00077 0.00927 0.04139 0.05131 -2.01564 Item Value Threshold Converged? Maximum Force 0.003677 0.000450 NO RMS Force 0.000825 0.000300 NO Maximum Displacement 0.088386 0.001800 NO RMS Displacement 0.019429 0.001200 NO Predicted change in Energy=-4.102530D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.495519 -1.415001 0.563321 2 1 0 1.337676 -2.412303 0.969672 3 6 0 2.704966 -1.101033 -0.056734 4 1 0 3.491044 -1.851505 -0.126982 5 6 0 2.907459 0.175448 -0.594654 6 1 0 3.848729 0.416723 -1.084908 7 6 0 1.898835 1.135599 -0.508203 8 1 0 2.057581 2.124196 -0.937892 9 6 0 0.682322 0.834517 0.123616 10 6 0 0.477534 -0.451564 0.658991 11 6 0 -0.823645 -0.786740 1.293656 12 1 0 -0.952552 -1.872623 1.447399 13 1 0 -0.916710 -0.317993 2.291170 14 6 0 -0.358502 1.910374 0.234669 15 1 0 -0.247046 2.470867 1.187786 16 1 0 -0.318729 2.618871 -0.619061 17 16 0 -2.181515 -0.140470 0.227089 18 8 0 -1.721617 1.465134 0.248115 19 8 0 -2.032283 -0.756249 -1.086630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088415 0.000000 3 C 1.394922 2.154628 0.000000 4 H 2.156195 2.480754 1.089065 0.000000 5 C 2.421571 3.407020 1.399916 2.160515 0.000000 6 H 3.407267 4.304658 2.160768 2.488055 1.088372 7 C 2.795780 3.884150 2.419957 3.406354 1.395237 8 H 3.885288 4.973619 3.405532 4.303323 2.153537 9 C 2.432069 3.418646 2.805346 3.894410 2.429304 10 C 1.404868 2.163530 2.428070 3.414503 2.805228 11 C 2.511298 2.723733 3.791230 4.665670 4.290997 12 H 2.642738 2.400962 4.029293 4.714305 4.823304 13 H 3.163500 3.348842 4.386609 5.256179 4.816195 14 C 3.821455 4.701359 4.305615 5.394583 3.790019 15 H 4.304237 5.138508 4.798090 5.863858 4.289166 16 H 4.578389 5.529960 4.826658 5.894130 4.047122 17 S 3.906156 4.254099 4.988079 5.935565 5.164564 18 O 4.329491 4.991436 5.125698 6.189719 4.878718 19 O 3.949896 4.281065 4.860153 5.712062 5.050856 6 7 8 9 10 6 H 0.000000 7 C 2.156724 0.000000 8 H 2.478969 1.089567 0.000000 9 C 3.414852 1.403477 2.163656 0.000000 10 C 3.893592 2.429305 3.417765 1.408037 0.000000 11 C 5.379309 3.788665 4.664206 2.503079 1.486005 12 H 5.891179 4.583033 5.543021 3.428385 2.164751 13 H 5.886181 4.228086 5.023698 2.929757 2.150760 14 C 4.655434 2.499541 2.694081 1.501037 2.541211 15 H 5.114687 3.043703 3.154361 2.161903 3.056999 16 H 4.736473 2.670201 2.448102 2.176601 3.419799 17 S 6.196422 4.338002 4.945283 3.027023 2.711800 18 O 5.822789 3.713258 4.015385 2.488393 2.945983 19 O 5.996847 4.400836 5.004605 3.371099 3.072329 11 12 13 14 15 11 C 0.000000 12 H 1.104263 0.000000 13 H 1.106083 1.769212 0.000000 14 C 2.934661 4.016799 3.083248 0.000000 15 H 3.309936 4.408066 3.073052 1.111309 0.000000 16 H 3.938479 4.984527 4.177583 1.110138 1.814316 17 S 1.843650 2.449462 2.427278 2.743974 3.388833 18 O 2.640161 3.629100 2.828691 1.434051 2.017136 19 O 2.669738 2.972106 3.584147 3.414418 4.332934 16 17 18 19 16 H 0.000000 17 S 3.435099 0.000000 18 O 2.012759 1.670303 0.000000 19 O 3.813964 1.458531 2.610096 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 1.620184 -1.423816 0.300723 2 1 0 1.525294 -2.487059 0.513223 3 6 0 2.834907 -0.912546 -0.156286 4 1 0 3.687418 -1.576328 -0.292959 5 6 0 2.957986 0.451581 -0.445722 6 1 0 3.904138 0.847854 -0.809475 7 6 0 1.864610 1.301218 -0.274457 8 1 0 1.962696 2.360198 -0.511306 9 6 0 0.640951 0.799931 0.195775 10 6 0 0.516610 -0.573327 0.480857 11 6 0 -0.788358 -1.114978 0.941165 12 1 0 -0.830113 -2.217384 0.892632 13 1 0 -0.987671 -0.842071 1.994357 14 6 0 -0.496310 1.756169 0.408755 15 1 0 -0.497594 2.142548 1.450733 16 1 0 -0.463888 2.607848 -0.302578 17 16 0 -2.125622 -0.391860 -0.101843 18 8 0 -1.812462 1.213824 0.235235 19 8 0 -1.836763 -0.747730 -1.486483 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9779299 0.7817981 0.6548718 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 344.2012354623 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\fht14\Labs\Year3\Transition States\Method3\rotatedA_productopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.004204 -0.000615 -0.000472 Ang= -0.49 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) = -0.771866070965E-01 A.U. after 15 cycles NFock= 14 Conv=0.91D-08 -V/T= 0.9978 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 -0.000203497 0.000037471 -0.000115595 2 1 -0.000012515 -0.000013555 -0.000031099 3 6 0.000109361 0.000173935 0.000033003 4 1 -0.000014655 -0.000011693 -0.000025106 5 6 0.000051935 -0.000153552 0.000069559 6 1 -0.000008777 0.000001611 -0.000002745 7 6 -0.000177170 0.000001485 -0.000031885 8 1 0.000026622 0.000008790 0.000029201 9 6 0.000066863 -0.000026461 0.000506773 10 6 -0.000889572 0.000159983 -0.000014375 11 6 -0.001091358 0.000660041 -0.001260844 12 1 -0.000251384 0.000432598 -0.000374599 13 1 -0.000030964 -0.000041728 -0.000187233 14 6 -0.000172838 -0.000923835 -0.000458164 15 1 0.000056802 0.000016362 -0.000299013 16 1 0.000084079 0.000112511 0.000042806 17 16 0.002735301 -0.001102155 0.001180688 18 8 -0.000464953 0.000577028 0.000451601 19 8 0.000186721 0.000091165 0.000487027 ------------------------------------------------------------------- Cartesian Forces: Max 0.002735301 RMS 0.000549686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.009001562 RMS 0.001835820 Search for a local minimum. Step number 38 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 34 35 36 37 38 DE= -4.58D-05 DEPred=-4.10D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.74D-01 DXNew= 8.0580D-01 5.2316D-01 Trust test= 1.12D+00 RLast= 1.74D-01 DXMaxT set to 5.23D-01 ITU= 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 ITU= 1 1 1 1 1 0 -1 0 -1 0 -1 1 1 1 0 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00179 0.00915 0.00967 0.01221 0.01624 Eigenvalues --- 0.02126 0.02259 0.02325 0.02852 0.03005 Eigenvalues --- 0.03146 0.04653 0.04959 0.05589 0.06448 Eigenvalues --- 0.08038 0.09090 0.09971 0.10256 0.10938 Eigenvalues --- 0.11048 0.11140 0.12076 0.13331 0.14784 Eigenvalues --- 0.15002 0.15036 0.16645 0.17335 0.21582 Eigenvalues --- 0.21935 0.25300 0.26253 0.26342 0.27046 Eigenvalues --- 0.27531 0.27585 0.27880 0.28034 0.33038 Eigenvalues --- 0.38475 0.39976 0.43601 0.52452 0.54248 Eigenvalues --- 0.62396 0.64330 0.69852 0.73654 1.28988 Eigenvalues --- 6.74525 RFO step: Lambda=-5.72438660D-05 EMin= 1.79411238D-03 Quartic linear search produced a step of -0.01177. Iteration 1 RMS(Cart)= 0.00727532 RMS(Int)= 0.00007620 Iteration 2 RMS(Cart)= 0.00016065 RMS(Int)= 0.00001006 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05681 0.00000 0.00000 0.00006 0.00006 2.05686 R2 2.63602 0.00048 0.00000 0.00035 0.00035 2.63637 R3 2.65482 -0.00033 0.00000 -0.00026 -0.00026 2.65456 R4 2.05803 0.00000 0.00000 -0.00002 -0.00002 2.05801 R5 2.64546 0.00049 0.00001 -0.00054 -0.00054 2.64492 R6 2.05672 -0.00001 0.00000 -0.00008 -0.00008 2.05665 R7 2.63662 0.00026 0.00000 0.00035 0.00035 2.63697 R8 2.05898 0.00000 0.00000 -0.00005 -0.00005 2.05894 R9 2.65219 -0.00052 0.00000 -0.00051 -0.00051 2.65168 R10 2.66080 -0.00217 0.00001 -0.00054 -0.00053 2.66027 R11 2.83655 -0.00246 0.00001 -0.00098 -0.00097 2.83558 R12 2.80814 0.00019 0.00001 -0.00063 -0.00062 2.80752 R13 2.08675 -0.00045 -0.00001 0.00050 0.00050 2.08725 R14 2.09019 -0.00018 0.00000 -0.00006 -0.00005 2.09014 R15 2.10007 0.00029 -0.00002 0.00051 0.00051 2.10058 R16 2.09786 0.00004 0.00001 -0.00045 -0.00045 2.09741 R17 2.70996 -0.00254 0.00001 -0.00104 -0.00104 2.70893 R18 3.81184 -0.00004 0.00011 -0.00427 -0.00417 3.80767 R19 3.15642 0.00015 0.00000 0.00106 0.00106 3.15748 R20 2.75622 -0.00046 0.00000 -0.00043 -0.00043 2.75579 A1 2.09201 0.00031 0.00001 -0.00051 -0.00050 2.09151 A2 2.09194 0.00032 0.00001 -0.00018 -0.00018 2.09176 A3 2.09923 -0.00064 -0.00001 0.00068 0.00067 2.09990 A4 2.09369 -0.00010 0.00000 -0.00014 -0.00014 2.09355 A5 2.09607 0.00018 0.00000 0.00000 0.00001 2.09608 A6 2.09341 -0.00009 0.00000 0.00013 0.00013 2.09354 A7 2.09476 0.00003 0.00000 0.00030 0.00029 2.09506 A8 2.09337 -0.00005 0.00001 -0.00046 -0.00045 2.09292 A9 2.09504 0.00002 0.00000 0.00016 0.00016 2.09520 A10 2.08821 0.00055 0.00000 -0.00002 -0.00001 2.08819 A11 2.10234 -0.00112 -0.00001 -0.00009 -0.00009 2.10225 A12 2.09263 0.00057 0.00000 0.00010 0.00011 2.09273 A13 2.08654 0.00154 -0.00001 0.00101 0.00100 2.08754 A14 2.07211 0.00435 0.00007 -0.00190 -0.00183 2.07028 A15 2.12431 -0.00587 -0.00006 0.00089 0.00083 2.12514 A16 2.08875 0.00008 0.00002 -0.00114 -0.00113 2.08762 A17 2.10469 0.00262 0.00002 -0.00038 -0.00037 2.10432 A18 2.08951 -0.00272 -0.00004 0.00166 0.00161 2.09112 A19 1.96436 0.00034 0.00001 -0.00070 -0.00069 1.96367 A20 1.94256 0.00009 0.00000 -0.00007 -0.00007 1.94249 A21 1.85600 0.00007 -0.00001 0.00001 0.00000 1.85600 A22 1.93414 0.00252 0.00004 -0.00239 -0.00235 1.93179 A23 1.95594 0.00145 0.00001 0.00080 0.00081 1.95675 A24 2.02335 -0.00900 -0.00006 0.00102 0.00096 2.02431 A25 1.91143 -0.00072 -0.00004 0.00152 0.00149 1.91292 A26 1.81256 0.00462 -0.00004 0.00175 0.00171 1.81427 A27 1.97035 0.00010 -0.00003 0.00059 0.00056 1.97091 A28 2.16524 -0.00486 0.00000 -0.00090 -0.00088 2.16436 A29 2.32736 -0.00510 -0.00044 0.01167 0.01125 2.33860 D1 -0.00739 -0.00019 -0.00001 0.00037 0.00036 -0.00703 D2 3.12881 -0.00050 -0.00002 0.00033 0.00031 3.12912 D3 3.14032 0.00004 -0.00004 0.00125 0.00121 3.14154 D4 -0.00666 -0.00026 -0.00005 0.00121 0.00117 -0.00550 D5 -3.13379 0.00014 0.00003 -0.00056 -0.00053 -3.13432 D6 -0.01550 -0.00077 -0.00008 0.00606 0.00599 -0.00951 D7 0.00168 -0.00010 0.00005 -0.00144 -0.00138 0.00030 D8 3.11998 -0.00100 -0.00005 0.00518 0.00513 3.12511 D9 -3.13343 0.00022 0.00003 -0.00061 -0.00059 -3.13402 D10 0.00201 0.00019 0.00001 -0.00045 -0.00043 0.00158 D11 0.00277 -0.00008 0.00002 -0.00065 -0.00063 0.00214 D12 3.13821 -0.00012 0.00000 -0.00048 -0.00048 3.13773 D13 -3.13025 -0.00004 0.00002 -0.00058 -0.00056 -3.13080 D14 0.00765 0.00025 0.00001 -0.00009 -0.00008 0.00757 D15 0.00520 -0.00007 0.00001 -0.00041 -0.00040 0.00480 D16 -3.14009 0.00021 0.00000 0.00007 0.00007 -3.14002 D17 -0.01256 -0.00061 0.00000 -0.00015 -0.00015 -0.01271 D18 3.10675 0.00000 0.00003 -0.00014 -0.00012 3.10664 D19 3.12532 -0.00033 -0.00001 0.00034 0.00032 3.12565 D20 -0.03855 0.00029 0.00002 0.00034 0.00036 -0.03819 D21 0.00786 0.00054 -0.00003 0.00091 0.00087 0.00873 D22 -3.11064 0.00137 0.00007 -0.00563 -0.00556 -3.11620 D23 -3.11076 -0.00024 -0.00006 0.00093 0.00087 -3.10989 D24 0.05393 0.00059 0.00004 -0.00560 -0.00557 0.04836 D25 -1.59541 -0.00013 -0.00048 0.01658 0.01609 -1.57932 D26 0.54560 0.00180 -0.00049 0.01738 0.01688 0.56249 D27 2.62203 0.00249 -0.00058 0.02108 0.02051 2.64254 D28 1.52340 0.00060 -0.00045 0.01659 0.01613 1.53953 D29 -2.61878 0.00254 -0.00046 0.01738 0.01692 -2.60185 D30 -0.54235 0.00323 -0.00055 0.02109 0.02055 -0.52180 D31 -0.22235 0.00007 0.00020 -0.00847 -0.00827 -0.23062 D32 1.85925 0.00046 0.00020 -0.00899 -0.00878 1.85047 D33 2.89594 -0.00080 0.00010 -0.00188 -0.00178 2.89416 D34 -1.30565 -0.00041 0.00010 -0.00240 -0.00229 -1.30795 D35 0.05625 0.00132 0.00091 -0.02733 -0.02642 0.02983 D36 2.20959 0.00106 0.00085 -0.02438 -0.02352 2.18607 D37 -1.31584 -0.00117 -0.00064 0.01875 0.01805 -1.29779 D38 -2.01564 0.00184 -0.00060 0.01843 0.01788 -1.99775 Item Value Threshold Converged? Maximum Force 0.009002 0.000450 NO RMS Force 0.001836 0.000300 NO Maximum Displacement 0.031535 0.001800 NO RMS Displacement 0.007303 0.001200 NO Predicted change in Energy=-2.859792D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.494288 -1.414936 0.561537 2 1 0 1.336214 -2.412775 0.966559 3 6 0 2.705405 -1.100049 -0.055201 4 1 0 3.491693 -1.850399 -0.124200 5 6 0 2.908980 0.176766 -0.591174 6 1 0 3.851512 0.419182 -1.078343 7 6 0 1.899262 1.136189 -0.506438 8 1 0 2.058670 2.125534 -0.934091 9 6 0 0.681456 0.833384 0.121454 10 6 0 0.474906 -0.452943 0.654818 11 6 0 -0.824670 -0.788504 1.291788 12 1 0 -0.954188 -1.875163 1.441369 13 1 0 -0.913825 -0.323944 2.291584 14 6 0 -0.358478 1.909674 0.229697 15 1 0 -0.237338 2.478847 1.176786 16 1 0 -0.327215 2.608999 -0.631609 17 16 0 -2.181264 -0.140570 0.234316 18 8 0 -1.720926 1.465340 0.264803 19 8 0 -2.035415 -0.748385 -1.083234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088445 0.000000 3 C 1.395107 2.154513 0.000000 4 H 2.156267 2.480346 1.089053 0.000000 5 C 2.421490 3.406736 1.399631 2.160328 0.000000 6 H 3.407301 4.304455 2.160658 2.488143 1.088331 7 C 2.795141 3.883541 2.419554 3.406119 1.395422 8 H 3.884631 4.972994 3.405158 4.303199 2.153675 9 C 2.430907 3.417668 2.804592 3.893645 2.429167 10 C 1.404732 2.163325 2.428579 3.414784 2.806020 11 C 2.510628 2.722765 3.791157 4.665151 4.291555 12 H 2.642149 2.400086 4.029037 4.713542 4.823455 13 H 3.159483 3.343886 4.382757 5.251158 4.814026 14 C 3.820457 4.700905 4.304297 5.393256 3.788547 15 H 4.305648 5.142784 4.794374 5.860086 4.280721 16 H 4.575317 5.526242 4.825563 5.893025 4.048500 17 S 3.903942 4.251087 4.988381 5.935865 5.166500 18 O 4.326851 4.987819 5.126014 6.190060 4.881511 19 O 3.950743 4.282491 4.863732 5.716914 5.054214 6 7 8 9 10 6 H 0.000000 7 C 2.156955 0.000000 8 H 2.479260 1.089542 0.000000 9 C 3.414723 1.403208 2.163458 0.000000 10 C 3.894344 2.429536 3.417819 1.407756 0.000000 11 C 5.379843 3.789178 4.664742 2.503721 1.485676 12 H 5.891326 4.583053 5.543077 3.428372 2.164182 13 H 5.883628 4.227810 5.024008 2.931517 2.150400 14 C 4.653661 2.497512 2.691395 1.500527 2.541106 15 H 5.103579 3.033321 3.138835 2.159967 3.061885 16 H 4.738843 2.672459 2.453096 2.176541 3.416691 17 S 6.199257 4.339300 4.947469 3.025969 2.707330 18 O 5.826711 3.716035 4.019770 2.488244 2.941700 19 O 6.001596 4.400682 5.004318 3.366698 3.067543 11 12 13 14 15 11 C 0.000000 12 H 1.104526 0.000000 13 H 1.106054 1.769399 0.000000 14 C 2.936927 4.018459 3.090119 0.000000 15 H 3.321712 4.420553 3.091286 1.111580 0.000000 16 H 3.935727 4.979763 4.182263 1.109901 1.815299 17 S 1.838046 2.443666 2.423299 2.743368 3.395356 18 O 2.633968 3.623693 2.821487 1.433503 2.014931 19 O 2.666129 2.968552 3.581551 3.406051 4.330797 16 17 18 19 16 H 0.000000 17 S 3.427456 0.000000 18 O 2.013440 1.670864 0.000000 19 O 3.793935 1.458304 2.610878 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 1.618593 -1.424441 0.297882 2 1 0 1.522862 -2.488036 0.508392 3 6 0 2.835467 -0.913104 -0.153865 4 1 0 3.687957 -1.577309 -0.288510 5 6 0 2.960443 0.451148 -0.440507 6 1 0 3.908170 0.847799 -0.799599 7 6 0 1.866338 1.300725 -0.272121 8 1 0 1.965655 2.360178 -0.506213 9 6 0 0.641001 0.798719 0.192134 10 6 0 0.514086 -0.574614 0.474314 11 6 0 -0.790221 -1.116537 0.935112 12 1 0 -0.832682 -2.218957 0.881786 13 1 0 -0.986598 -0.848212 1.990002 14 6 0 -0.495050 1.756387 0.401517 15 1 0 -0.488179 2.152650 1.440044 16 1 0 -0.468503 2.600088 -0.319138 17 16 0 -2.125356 -0.392274 -0.099909 18 8 0 -1.812096 1.211747 0.247614 19 8 0 -1.838771 -0.739437 -1.486991 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9822296 0.7818739 0.6547592 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 344.2734788015 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\fht14\Labs\Year3\Transition States\Method3\rotatedA_productopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000750 -0.000016 0.000256 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) = -0.772259932126E-01 A.U. after 15 cycles NFock= 14 Conv=0.10D-07 -V/T= 0.9978 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 -0.000126280 -0.000211939 -0.000258759 2 1 0.000004061 -0.000016450 -0.000007552 3 6 0.000009161 0.000001820 0.000090589 4 1 -0.000006409 -0.000015639 0.000001513 5 6 -0.000032020 0.000032621 0.000024870 6 1 -0.000000626 0.000015710 -0.000010404 7 6 0.000161448 -0.000106775 -0.000151884 8 1 0.000036877 0.000012992 0.000011298 9 6 0.000000755 -0.000001869 0.000274973 10 6 0.000033911 0.000150450 0.000390815 11 6 -0.000422532 -0.000249345 -0.000711585 12 1 -0.000113020 0.000296266 -0.000173122 13 1 0.000046879 0.000004188 0.000020318 14 6 -0.000397090 -0.000631547 -0.000021286 15 1 0.000054635 0.000229367 -0.000374590 16 1 0.000147365 0.000156452 -0.000021195 17 16 0.001146063 -0.000198638 0.000629713 18 8 -0.000778185 0.000557271 0.000226831 19 8 0.000235005 -0.000024934 0.000059457 ------------------------------------------------------------------- Cartesian Forces: Max 0.001146063 RMS 0.000293506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002795752 RMS 0.000634698 Search for a local minimum. Step number 39 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 34 35 36 37 38 39 DE= -3.94D-05 DEPred=-2.86D-05 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 6.55D-02 DXNew= 8.7984D-01 1.9650D-01 Trust test= 1.38D+00 RLast= 6.55D-02 DXMaxT set to 5.23D-01 ITU= 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 1 1 1 1 1 1 0 -1 0 -1 0 -1 1 1 1 0 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00088 0.00916 0.00964 0.01219 0.01614 Eigenvalues --- 0.02107 0.02259 0.02327 0.02853 0.03012 Eigenvalues --- 0.03388 0.04732 0.04960 0.05582 0.06463 Eigenvalues --- 0.08141 0.09245 0.10062 0.10268 0.10938 Eigenvalues --- 0.11062 0.11140 0.12025 0.13659 0.14787 Eigenvalues --- 0.15008 0.15542 0.17077 0.17627 0.21285 Eigenvalues --- 0.21907 0.25588 0.26256 0.26463 0.27283 Eigenvalues --- 0.27548 0.27597 0.27881 0.28034 0.32992 Eigenvalues --- 0.38990 0.39998 0.43727 0.51846 0.53899 Eigenvalues --- 0.62822 0.64386 0.69773 0.73102 1.42302 Eigenvalues --- 5.45528 RFO step: Lambda=-9.41558143D-05 EMin= 8.81882606D-04 Quartic linear search produced a step of 0.90816. Iteration 1 RMS(Cart)= 0.03871878 RMS(Int)= 0.00210207 Iteration 2 RMS(Cart)= 0.00470392 RMS(Int)= 0.00041308 Iteration 3 RMS(Cart)= 0.00001691 RMS(Int)= 0.00041291 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00041291 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05686 0.00001 0.00005 0.00011 0.00016 2.05703 R2 2.63637 0.00006 0.00032 0.00021 0.00053 2.63690 R3 2.65456 -0.00001 -0.00023 0.00027 0.00004 2.65460 R4 2.05801 0.00001 -0.00002 -0.00014 -0.00016 2.05785 R5 2.64492 0.00021 -0.00049 -0.00057 -0.00107 2.64385 R6 2.05665 0.00001 -0.00007 -0.00006 -0.00013 2.05652 R7 2.63697 0.00005 0.00032 0.00021 0.00052 2.63749 R8 2.05894 0.00001 -0.00004 0.00004 0.00000 2.05893 R9 2.65168 0.00009 -0.00046 0.00070 0.00024 2.65192 R10 2.66027 -0.00033 -0.00048 -0.00126 -0.00173 2.65854 R11 2.83558 -0.00018 -0.00088 0.00144 0.00056 2.83615 R12 2.80752 0.00005 -0.00056 0.00066 0.00009 2.80761 R13 2.08725 -0.00030 0.00045 0.00074 0.00120 2.08845 R14 2.09014 0.00002 -0.00005 0.00070 0.00065 2.09079 R15 2.10058 0.00021 0.00046 0.00129 0.00265 2.10324 R16 2.09741 0.00012 -0.00041 0.00035 -0.00005 2.09736 R17 2.70893 -0.00071 -0.00094 -0.00110 -0.00218 2.70675 R18 3.80767 -0.00018 -0.00379 -0.01268 -0.01687 3.79080 R19 3.15748 -0.00018 0.00096 -0.00316 -0.00220 3.15528 R20 2.75579 -0.00002 -0.00039 0.00056 0.00017 2.75597 A1 2.09151 0.00009 -0.00045 -0.00082 -0.00128 2.09023 A2 2.09176 0.00011 -0.00016 -0.00058 -0.00074 2.09102 A3 2.09990 -0.00020 0.00061 0.00140 0.00201 2.10191 A4 2.09355 -0.00004 -0.00012 0.00029 0.00017 2.09372 A5 2.09608 0.00005 0.00001 -0.00078 -0.00077 2.09531 A6 2.09354 -0.00001 0.00012 0.00049 0.00061 2.09415 A7 2.09506 -0.00001 0.00027 0.00041 0.00068 2.09574 A8 2.09292 0.00006 -0.00041 -0.00057 -0.00099 2.09193 A9 2.09520 -0.00005 0.00015 0.00016 0.00031 2.09550 A10 2.08819 0.00010 -0.00001 -0.00081 -0.00082 2.08738 A11 2.10225 -0.00025 -0.00008 0.00112 0.00104 2.10329 A12 2.09273 0.00015 0.00010 -0.00032 -0.00022 2.09251 A13 2.08754 0.00019 0.00091 -0.00055 0.00037 2.08791 A14 2.07028 0.00122 -0.00166 -0.00938 -0.01105 2.05923 A15 2.12514 -0.00141 0.00076 0.00998 0.01073 2.13587 A16 2.08762 0.00015 -0.00103 -0.00061 -0.00166 2.08596 A17 2.10432 0.00054 -0.00034 -0.00463 -0.00500 2.09932 A18 2.09112 -0.00070 0.00146 0.00535 0.00678 2.09790 A19 1.96367 0.00018 -0.00062 -0.00019 -0.00082 1.96286 A20 1.94249 -0.00007 -0.00006 -0.00119 -0.00125 1.94124 A21 1.85600 0.00004 0.00000 -0.00086 -0.00086 1.85514 A22 1.93179 0.00122 -0.00213 -0.00090 -0.00303 1.92877 A23 1.95675 0.00023 0.00073 -0.00424 -0.00364 1.95311 A24 2.02431 -0.00280 0.00087 0.00668 0.00775 2.03206 A25 1.91292 -0.00048 0.00135 0.00108 0.00279 1.91572 A26 1.81427 0.00166 0.00156 0.00615 0.00782 1.82210 A27 1.97091 -0.00010 0.00051 0.00047 0.00098 1.97189 A28 2.16436 -0.00233 -0.00080 -0.00141 -0.00110 2.16326 A29 2.33860 -0.00214 0.01021 0.05850 0.06945 2.40806 D1 -0.00703 -0.00008 0.00032 0.00075 0.00106 -0.00597 D2 3.12912 -0.00022 0.00028 0.00176 0.00203 3.13115 D3 3.14154 -0.00002 0.00110 0.00129 0.00239 -3.13926 D4 -0.00550 -0.00016 0.00106 0.00231 0.00336 -0.00214 D5 -3.13432 0.00011 -0.00048 -0.00164 -0.00210 -3.13642 D6 -0.00951 -0.00039 0.00544 0.00624 0.01163 0.00212 D7 0.00030 0.00005 -0.00126 -0.00218 -0.00343 -0.00313 D8 3.12511 -0.00045 0.00466 0.00570 0.01030 3.13541 D9 -3.13402 0.00011 -0.00053 -0.00152 -0.00204 -3.13606 D10 0.00158 0.00007 -0.00039 -0.00096 -0.00135 0.00023 D11 0.00214 -0.00003 -0.00057 -0.00050 -0.00108 0.00106 D12 3.13773 -0.00008 -0.00044 0.00006 -0.00038 3.13735 D13 -3.13080 0.00002 -0.00050 -0.00051 -0.00103 -3.13183 D14 0.00757 0.00014 -0.00007 -0.00050 -0.00057 0.00700 D15 0.00480 -0.00002 -0.00037 0.00005 -0.00033 0.00447 D16 -3.14002 0.00009 0.00007 0.00005 0.00013 -3.13989 D17 -0.01271 -0.00025 -0.00014 0.00062 0.00047 -0.01224 D18 3.10664 0.00007 -0.00010 0.00342 0.00329 3.10992 D19 3.12565 -0.00013 0.00029 0.00062 0.00092 3.12657 D20 -0.03819 0.00018 0.00033 0.00343 0.00374 -0.03445 D21 0.00873 0.00016 0.00079 0.00071 0.00151 0.01024 D22 -3.11620 0.00064 -0.00505 -0.00701 -0.01210 -3.12830 D23 -3.10989 -0.00020 0.00079 -0.00193 -0.00115 -3.11104 D24 0.04836 0.00028 -0.00506 -0.00965 -0.01475 0.03361 D25 -1.57932 0.00017 0.01461 0.06718 0.08144 -1.49788 D26 0.56249 0.00060 0.01533 0.06491 0.08029 0.64278 D27 2.64254 0.00093 0.01862 0.07471 0.09365 2.73618 D28 1.53953 0.00051 0.01465 0.06990 0.08419 1.62372 D29 -2.60185 0.00094 0.01537 0.06764 0.08304 -2.51881 D30 -0.52180 0.00127 0.01866 0.07743 0.09640 -0.42540 D31 -0.23062 0.00008 -0.00751 -0.02668 -0.03420 -0.26482 D32 1.85047 0.00021 -0.00798 -0.02873 -0.03671 1.81375 D33 2.89416 -0.00041 -0.00162 -0.01885 -0.02046 2.87370 D34 -1.30795 -0.00028 -0.00208 -0.02089 -0.02297 -1.33091 D35 0.02983 0.00069 -0.02399 -0.11459 -0.13831 -0.10848 D36 2.18607 0.00048 -0.02136 -0.11124 -0.13213 2.05395 D37 -1.29779 -0.00036 0.01640 0.07364 0.08768 -1.21011 D38 -1.99775 0.00097 0.01624 0.07500 0.09360 -1.90416 Item Value Threshold Converged? Maximum Force 0.002796 0.000450 NO RMS Force 0.000635 0.000300 NO Maximum Displacement 0.152575 0.001800 NO RMS Displacement 0.040665 0.001200 NO Predicted change in Energy=-2.784232D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.499295 -1.417037 0.561034 2 1 0 1.343463 -2.416297 0.963645 3 6 0 2.714713 -1.096087 -0.044649 4 1 0 3.504749 -1.842870 -0.107941 5 6 0 2.917006 0.182529 -0.575315 6 1 0 3.862876 0.431667 -1.052363 7 6 0 1.900781 1.136032 -0.497257 8 1 0 2.059560 2.127564 -0.920048 9 6 0 0.678146 0.825495 0.117623 10 6 0 0.472421 -0.462198 0.645560 11 6 0 -0.823214 -0.809907 1.284160 12 1 0 -0.953797 -1.900321 1.407939 13 1 0 -0.901194 -0.371043 2.296795 14 6 0 -0.359670 1.905968 0.207007 15 1 0 -0.195415 2.530414 1.113551 16 1 0 -0.365353 2.550402 -0.696593 17 16 0 -2.203748 -0.120599 0.261100 18 8 0 -1.718547 1.474818 0.345542 19 8 0 -2.083005 -0.682281 -1.079368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088531 0.000000 3 C 1.395386 2.154052 0.000000 4 H 2.156550 2.479571 1.088967 0.000000 5 C 2.420704 3.405633 1.399066 2.160121 0.000000 6 H 3.406945 4.303793 2.160508 2.488716 1.088262 7 C 2.792728 3.881221 2.418613 3.405604 1.395698 8 H 3.882229 4.970691 3.404038 4.302609 2.153420 9 C 2.428960 3.415789 2.804712 3.893679 2.430239 10 C 1.404754 2.162960 2.430242 3.415997 2.807527 11 C 2.507102 2.716193 3.790060 4.662212 4.293230 12 H 2.639786 2.396045 4.026757 4.709547 4.822310 13 H 3.141547 3.316450 4.368390 5.230810 4.809793 14 C 3.824061 4.706924 4.304357 5.393210 3.784029 15 H 4.331245 5.182718 4.791844 5.857377 4.248763 16 H 4.560604 5.508588 4.817542 5.884305 4.049125 17 S 3.934874 4.283282 5.023576 5.974056 5.197461 18 O 4.331716 4.989863 5.139610 6.204476 4.899626 19 O 4.007949 4.349873 4.925441 5.789096 5.099223 6 7 8 9 10 6 H 0.000000 7 C 2.157334 0.000000 8 H 2.479017 1.089541 0.000000 9 C 3.415622 1.403334 2.163435 0.000000 10 C 3.895783 2.429111 3.417164 1.406838 0.000000 11 C 5.381476 3.792133 4.668796 2.507874 1.485726 12 H 5.889957 4.582338 5.542897 3.429027 2.164144 13 H 5.878569 4.234273 5.035592 2.945303 2.149815 14 C 4.646447 2.489664 2.678064 1.500824 2.548119 15 H 5.056248 2.988819 3.063123 2.159103 3.101732 16 H 4.742735 2.678720 2.471624 2.174199 3.402792 17 S 6.231702 4.359058 4.962373 3.036609 2.725138 18 O 5.847614 3.731571 4.037559 2.493533 2.939792 19 O 6.049390 4.417654 5.008139 3.366026 3.090957 11 12 13 14 15 11 C 0.000000 12 H 1.105158 0.000000 13 H 1.106396 1.769611 0.000000 14 C 2.958228 4.035227 3.137713 0.000000 15 H 3.403084 4.504799 3.211953 1.112984 0.000000 16 H 3.927429 4.958251 4.216912 1.109874 1.818213 17 S 1.851398 2.458664 2.429696 2.740534 3.433357 18 O 2.627279 3.620095 2.807607 1.432351 2.006004 19 O 2.681348 2.990891 3.590546 3.365067 4.323574 16 17 18 19 16 H 0.000000 17 S 3.380994 0.000000 18 O 2.018431 1.669702 0.000000 19 O 3.680637 1.458396 2.610799 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 1.636288 -1.427227 0.276959 2 1 0 1.546642 -2.493721 0.475591 3 6 0 2.855112 -0.903264 -0.155515 4 1 0 3.713364 -1.560382 -0.287606 5 6 0 2.973750 0.464543 -0.424616 6 1 0 3.922717 0.872761 -0.766867 7 6 0 1.870664 1.303494 -0.259287 8 1 0 1.965324 2.366477 -0.478852 9 6 0 0.643081 0.787418 0.183492 10 6 0 0.522059 -0.589025 0.447973 11 6 0 -0.776210 -1.151691 0.901056 12 1 0 -0.813384 -2.252629 0.812018 13 1 0 -0.963131 -0.919990 1.966649 14 6 0 -0.493979 1.746812 0.381307 15 1 0 -0.450239 2.199206 1.397261 16 1 0 -0.497877 2.548231 -0.386503 17 16 0 -2.141897 -0.391339 -0.091132 18 8 0 -1.813360 1.192216 0.323983 19 8 0 -1.878845 -0.677828 -1.496709 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9993199 0.7734039 0.6490740 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 343.9684436641 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\fht14\Labs\Year3\Transition States\Method3\rotatedA_productopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 -0.008306 -0.002001 -0.000274 Ang= -0.98 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) = -0.771803350111E-01 A.U. after 15 cycles NFock= 14 Conv=0.76D-08 -V/T= 0.9978 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 0.000256788 -0.000677548 -0.000684213 2 1 0.000020845 -0.000012035 0.000023205 3 6 -0.000320425 -0.000346407 0.000379413 4 1 -0.000000473 -0.000024840 0.000035774 5 6 -0.000264953 0.000557133 -0.000083439 6 1 -0.000006112 0.000037265 -0.000024527 7 6 0.000841059 -0.000395059 -0.000391335 8 1 0.000072071 0.000017471 0.000000335 9 6 -0.000379799 0.000366282 -0.000142770 10 6 -0.000735160 0.000137108 0.001239161 11 6 -0.003514903 0.000528285 -0.003025392 12 1 -0.000433486 0.001134527 -0.000667793 13 1 -0.000039667 0.000047911 -0.000482048 14 6 -0.000481280 -0.000319358 0.000833978 15 1 0.000026011 0.000271944 -0.000810062 16 1 0.000180478 0.000183730 -0.000070489 17 16 0.005689859 -0.002284159 0.003397162 18 8 -0.001295327 0.000826209 0.000008084 19 8 0.000384476 -0.000048457 0.000464956 ------------------------------------------------------------------- Cartesian Forces: Max 0.005689859 RMS 0.001205271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.019652276 RMS 0.003869477 Search for a local minimum. Step number 40 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 34 35 36 37 38 40 39 DE= 4.57D-05 DEPred=-2.78D-05 R=-1.64D+00 Trust test=-1.64D+00 RLast= 3.29D-01 DXMaxT set to 2.62D-01 ITU= -1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 1 1 1 1 1 1 0 -1 0 -1 0 -1 1 1 1 0 -1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.54493. Iteration 1 RMS(Cart)= 0.02330956 RMS(Int)= 0.00063038 Iteration 2 RMS(Cart)= 0.00137156 RMS(Int)= 0.00010148 Iteration 3 RMS(Cart)= 0.00000206 RMS(Int)= 0.00010147 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010147 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05703 0.00002 -0.00009 0.00000 -0.00009 2.05694 R2 2.63690 0.00054 -0.00029 0.00000 -0.00029 2.63661 R3 2.65460 -0.00002 -0.00002 0.00000 -0.00002 2.65458 R4 2.05785 0.00001 0.00009 0.00000 0.00009 2.05794 R5 2.64385 0.00183 0.00058 0.00000 0.00058 2.64443 R6 2.05652 0.00001 0.00007 0.00000 0.00007 2.05659 R7 2.63749 0.00014 -0.00028 0.00000 -0.00028 2.63720 R8 2.05893 0.00003 0.00000 0.00000 0.00000 2.05894 R9 2.65192 -0.00026 -0.00013 0.00000 -0.00013 2.65179 R10 2.65854 -0.00304 0.00095 0.00000 0.00094 2.65948 R11 2.83615 -0.00387 -0.00031 0.00000 -0.00031 2.83584 R12 2.80761 0.00128 -0.00005 0.00000 -0.00005 2.80756 R13 2.08845 -0.00114 -0.00065 0.00000 -0.00065 2.08779 R14 2.09079 -0.00042 -0.00035 0.00000 -0.00035 2.09043 R15 2.10324 0.00058 -0.00145 0.00000 -0.00167 2.10157 R16 2.09736 0.00016 0.00003 0.00000 0.00003 2.09739 R17 2.70675 -0.00485 0.00119 0.00000 0.00122 2.70797 R18 3.79080 0.00021 0.00919 0.00000 0.00929 3.80009 R19 3.15528 0.00027 0.00120 0.00000 0.00120 3.15648 R20 2.75597 -0.00038 -0.00009 0.00000 -0.00009 2.75587 A1 2.09023 0.00073 0.00070 0.00000 0.00070 2.09092 A2 2.09102 0.00077 0.00040 0.00000 0.00041 2.09142 A3 2.10191 -0.00150 -0.00110 0.00000 -0.00110 2.10081 A4 2.09372 -0.00030 -0.00009 0.00000 -0.00009 2.09363 A5 2.09531 0.00054 0.00042 0.00000 0.00042 2.09573 A6 2.09415 -0.00024 -0.00033 0.00000 -0.00033 2.09382 A7 2.09574 -0.00006 -0.00037 0.00000 -0.00037 2.09537 A8 2.09193 0.00020 0.00054 0.00000 0.00054 2.09247 A9 2.09550 -0.00014 -0.00017 0.00000 -0.00017 2.09534 A10 2.08738 0.00108 0.00045 0.00000 0.00045 2.08782 A11 2.10329 -0.00229 -0.00057 0.00000 -0.00057 2.10273 A12 2.09251 0.00121 0.00012 0.00000 0.00012 2.09263 A13 2.08791 0.00268 -0.00020 0.00000 -0.00020 2.08771 A14 2.05923 0.00968 0.00602 0.00000 0.00602 2.06525 A15 2.13587 -0.01234 -0.00585 0.00000 -0.00585 2.13003 A16 2.08596 0.00037 0.00090 0.00000 0.00091 2.08687 A17 2.09932 0.00546 0.00273 0.00000 0.00273 2.10205 A18 2.09790 -0.00583 -0.00369 0.00000 -0.00369 2.09422 A19 1.96286 0.00070 0.00044 0.00000 0.00044 1.96330 A20 1.94124 0.00004 0.00068 0.00000 0.00068 1.94192 A21 1.85514 0.00021 0.00047 0.00000 0.00047 1.85561 A22 1.92877 0.00599 0.00165 0.00000 0.00163 1.93040 A23 1.95311 0.00246 0.00198 0.00000 0.00201 1.95512 A24 2.03206 -0.01965 -0.00422 0.00000 -0.00428 2.02779 A25 1.91572 -0.00113 -0.00152 0.00000 -0.00159 1.91412 A26 1.82210 0.01008 -0.00426 0.00000 -0.00429 1.81781 A27 1.97189 0.00017 -0.00053 0.00000 -0.00053 1.97136 A28 2.16326 -0.00853 0.00060 0.00000 0.00034 2.16361 A29 2.40806 -0.01034 -0.03785 0.00000 -0.03802 2.37004 D1 -0.00597 -0.00045 -0.00058 0.00000 -0.00058 -0.00654 D2 3.13115 -0.00107 -0.00111 0.00000 -0.00110 3.13005 D3 -3.13926 0.00005 -0.00130 0.00000 -0.00131 -3.14056 D4 -0.00214 -0.00058 -0.00183 0.00000 -0.00183 -0.00397 D5 -3.13642 0.00030 0.00114 0.00000 0.00114 -3.13528 D6 0.00212 -0.00186 -0.00634 0.00000 -0.00633 -0.00421 D7 -0.00313 -0.00020 0.00187 0.00000 0.00187 -0.00126 D8 3.13541 -0.00236 -0.00561 0.00000 -0.00560 3.12981 D9 -3.13606 0.00047 0.00111 0.00000 0.00111 -3.13495 D10 0.00023 0.00042 0.00073 0.00000 0.00073 0.00096 D11 0.00106 -0.00015 0.00059 0.00000 0.00059 0.00165 D12 3.13735 -0.00020 0.00021 0.00000 0.00021 3.13756 D13 -3.13183 -0.00009 0.00056 0.00000 0.00056 -3.13126 D14 0.00700 0.00049 0.00031 0.00000 0.00031 0.00731 D15 0.00447 -0.00014 0.00018 0.00000 0.00018 0.00465 D16 -3.13989 0.00044 -0.00007 0.00000 -0.00007 -3.13996 D17 -0.01224 -0.00128 -0.00025 0.00000 -0.00025 -0.01250 D18 3.10992 -0.00008 -0.00179 0.00000 -0.00178 3.10814 D19 3.12657 -0.00069 -0.00050 0.00000 -0.00050 3.12607 D20 -0.03445 0.00051 -0.00204 0.00000 -0.00203 -0.03648 D21 0.01024 0.00113 -0.00082 0.00000 -0.00082 0.00942 D22 -3.12830 0.00328 0.00659 0.00000 0.00660 -3.12170 D23 -3.11104 -0.00038 0.00062 0.00000 0.00063 -3.11041 D24 0.03361 0.00176 0.00804 0.00000 0.00805 0.04166 D25 -1.49788 -0.00031 -0.04438 0.00000 -0.04430 -1.54218 D26 0.64278 0.00426 -0.04375 0.00000 -0.04376 0.59901 D27 2.73618 0.00506 -0.05103 0.00000 -0.05110 2.68508 D28 1.62372 0.00111 -0.04588 0.00000 -0.04580 1.57792 D29 -2.51881 0.00568 -0.04525 0.00000 -0.04526 -2.56407 D30 -0.42540 0.00648 -0.05253 0.00000 -0.05260 -0.47801 D31 -0.26482 0.00046 0.01864 0.00000 0.01864 -0.24618 D32 1.81375 0.00124 0.02001 0.00000 0.02001 1.83376 D33 2.87370 -0.00171 0.01115 0.00000 0.01115 2.88485 D34 -1.33091 -0.00093 0.01252 0.00000 0.01251 -1.31840 D35 -0.10848 0.00513 0.07537 0.00000 0.07532 -0.03316 D36 2.05395 0.00343 0.07200 0.00000 0.07190 2.12585 D37 -1.21011 -0.00210 -0.04778 0.00000 -0.04719 -1.25730 D38 -1.90416 0.00329 -0.05100 0.00000 -0.05159 -1.95575 Item Value Threshold Converged? Maximum Force 0.019652 0.000450 NO RMS Force 0.003869 0.000300 NO Maximum Displacement 0.082132 0.001800 NO RMS Displacement 0.022659 0.001200 NO Predicted change in Energy=-5.991717D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.495954 -1.415832 0.561146 2 1 0 1.338747 -2.414315 0.965021 3 6 0 2.709029 -1.098390 -0.050702 4 1 0 3.496871 -1.847273 -0.117260 5 6 0 2.912221 0.179244 -0.584195 6 1 0 3.856279 0.424560 -1.066867 7 6 0 1.899736 1.136176 -0.502293 8 1 0 2.059014 2.126516 -0.927687 9 6 0 0.679727 0.830057 0.119819 10 6 0 0.473353 -0.456887 0.650650 11 6 0 -0.824429 -0.797767 1.288507 12 1 0 -0.954604 -1.886199 1.426288 13 1 0 -0.908314 -0.344915 2.294284 14 6 0 -0.359059 1.908455 0.219667 15 1 0 -0.217887 2.502997 1.148838 16 1 0 -0.344448 2.583187 -0.661455 17 16 0 -2.189228 -0.133068 0.246441 18 8 0 -1.720582 1.469210 0.302080 19 8 0 -2.053316 -0.719509 -1.081861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088484 0.000000 3 C 1.395234 2.154304 0.000000 4 H 2.156396 2.479994 1.089014 0.000000 5 C 2.421133 3.406235 1.399374 2.160234 0.000000 6 H 3.407140 4.304155 2.160590 2.488404 1.088300 7 C 2.794045 3.882487 2.419127 3.405886 1.395548 8 H 3.883540 4.971948 3.404650 4.302932 2.153560 9 C 2.430023 3.416815 2.804648 3.893662 2.429655 10 C 1.404741 2.163159 2.429335 3.415336 2.806703 11 C 2.509031 2.719779 3.790670 4.663827 4.292333 12 H 2.641014 2.398152 4.027946 4.711655 4.822907 13 H 3.151371 3.331462 4.376283 5.241973 4.812159 14 C 3.822115 4.703661 4.304344 5.393255 3.786507 15 H 4.317390 5.161091 4.793300 5.858949 4.266241 16 H 4.568805 5.518477 4.821903 5.889045 4.048556 17 S 3.914727 4.262282 5.001306 5.950000 5.178057 18 O 4.328590 4.988061 5.132103 6.196509 4.890027 19 O 3.972614 4.309082 4.887410 5.745162 5.070699 6 7 8 9 10 6 H 0.000000 7 C 2.157128 0.000000 8 H 2.479150 1.089542 0.000000 9 C 3.415132 1.403265 2.163447 0.000000 10 C 3.894997 2.429341 3.417519 1.407338 0.000000 11 C 5.380604 3.790538 4.666604 2.505620 1.485698 12 H 5.890673 4.582732 5.543011 3.428695 2.164165 13 H 5.881392 4.230795 5.029325 2.937811 2.150134 14 C 4.650396 2.493951 2.685339 1.500662 2.544307 15 H 5.082133 3.013098 3.104508 2.159472 3.080085 16 H 4.740266 2.674983 2.460905 2.175497 3.410641 17 S 6.211592 4.346402 4.952964 3.028951 2.712486 18 O 5.836667 3.723524 4.028613 2.490626 2.940188 19 O 6.019338 4.405235 5.003487 3.363736 3.074837 11 12 13 14 15 11 C 0.000000 12 H 1.104813 0.000000 13 H 1.106209 1.769496 0.000000 14 C 2.946630 4.026165 3.111815 0.000000 15 H 3.358936 4.459235 3.146322 1.112102 0.000000 16 H 3.932377 4.970550 4.198586 1.109889 1.816483 17 S 1.841304 2.447407 2.424723 2.741906 3.413114 18 O 2.629699 3.620682 2.814198 1.432994 2.010922 19 O 2.671130 2.976432 3.584649 3.386839 4.327744 16 17 18 19 16 H 0.000000 17 S 3.406689 0.000000 18 O 2.015710 1.670335 0.000000 19 O 3.742295 1.458346 2.610842 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 1.625263 -1.425553 0.289171 2 1 0 1.531939 -2.490393 0.494609 3 6 0 2.843260 -0.908963 -0.153883 4 1 0 3.698191 -1.570248 -0.287091 5 6 0 2.965824 0.456811 -0.432969 6 1 0 3.914307 0.858346 -0.784461 7 6 0 1.867860 1.301949 -0.266318 8 1 0 1.965430 2.362930 -0.494134 9 6 0 0.641258 0.794033 0.188240 10 6 0 0.516553 -0.580619 0.462796 11 6 0 -0.785251 -1.131449 0.920171 12 1 0 -0.825623 -2.233351 0.850928 13 1 0 -0.977414 -0.879363 1.979995 14 6 0 -0.495018 1.752876 0.391912 15 1 0 -0.471179 2.175139 1.420453 16 1 0 -0.481918 2.577458 -0.350884 17 16 0 -2.130989 -0.392619 -0.096451 18 8 0 -1.813763 1.203083 0.281865 19 8 0 -1.853288 -0.712225 -1.491981 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9896990 0.7787494 0.6526712 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 344.1781832398 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\rotatedA_productopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.003571 -0.000725 -0.000156 Ang= -0.42 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.004731 0.001276 0.000121 Ang= 0.56 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) = -0.772480960652E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9978 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 0.000040214 -0.000416658 -0.000447063 2 1 0.000012590 -0.000015041 0.000006707 3 6 -0.000136839 -0.000153147 0.000218329 4 1 -0.000003584 -0.000020624 0.000016436 5 6 -0.000138943 0.000267253 -0.000019347 6 1 -0.000001612 0.000025806 -0.000017954 7 6 0.000468481 -0.000241386 -0.000258880 8 1 0.000051661 0.000015771 0.000005896 9 6 -0.000167939 0.000166382 0.000071180 10 6 -0.000083821 0.000130449 0.000802579 11 6 -0.001310142 -0.000183406 -0.001489458 12 1 -0.000178284 0.000559297 -0.000305523 13 1 0.000022427 0.000033636 -0.000136657 14 6 -0.000450185 -0.000499743 0.000350567 15 1 0.000049075 0.000280513 -0.000526661 16 1 0.000166015 0.000169199 -0.000045563 17 16 0.002270951 -0.000766678 0.001526594 18 8 -0.000942640 0.000705853 0.000094269 19 8 0.000332575 -0.000057477 0.000154548 ------------------------------------------------------------------- Cartesian Forces: Max 0.002270951 RMS 0.000540677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.007161798 RMS 0.001482985 Search for a local minimum. Step number 41 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 34 36 37 38 40 39 41 ITU= 0 -1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 1 1 1 1 1 1 0 -1 0 -1 0 -1 1 1 1 0 -1 0 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00113 0.00917 0.00959 0.01202 0.01575 Eigenvalues --- 0.02087 0.02256 0.02331 0.02851 0.03012 Eigenvalues --- 0.03491 0.04520 0.04847 0.05588 0.06462 Eigenvalues --- 0.08161 0.09149 0.09349 0.10250 0.10938 Eigenvalues --- 0.11058 0.11140 0.11595 0.13497 0.14612 Eigenvalues --- 0.14791 0.15060 0.16704 0.18480 0.20750 Eigenvalues --- 0.21965 0.25680 0.26258 0.26494 0.27101 Eigenvalues --- 0.27456 0.27595 0.27877 0.28034 0.32581 Eigenvalues --- 0.39477 0.40089 0.43841 0.50509 0.53904 Eigenvalues --- 0.63445 0.64535 0.69535 0.73429 1.34273 Eigenvalues --- 6.12837 RFO step: Lambda=-6.21671692D-05 EMin= 1.12813255D-03 Quartic linear search produced a step of -0.00417. Iteration 1 RMS(Cart)= 0.01452839 RMS(Int)= 0.00024313 Iteration 2 RMS(Cart)= 0.00049839 RMS(Int)= 0.00004887 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00004887 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05694 0.00001 0.00000 0.00010 0.00009 2.05703 R2 2.63661 0.00012 0.00000 0.00001 0.00001 2.63662 R3 2.65458 0.00005 0.00000 0.00020 0.00020 2.65478 R4 2.05794 0.00001 0.00000 -0.00003 -0.00003 2.05790 R5 2.64443 0.00070 0.00000 -0.00033 -0.00033 2.64411 R6 2.05659 0.00001 0.00000 -0.00002 -0.00002 2.05657 R7 2.63720 0.00001 0.00000 -0.00003 -0.00003 2.63717 R8 2.05894 0.00002 0.00000 0.00004 0.00004 2.05898 R9 2.65179 0.00009 0.00000 0.00030 0.00030 2.65208 R10 2.65948 -0.00090 0.00000 -0.00094 -0.00093 2.65855 R11 2.83584 -0.00100 0.00000 -0.00106 -0.00106 2.83478 R12 2.80756 0.00036 0.00000 -0.00081 -0.00081 2.80676 R13 2.08779 -0.00057 0.00000 0.00025 0.00025 2.08804 R14 2.09043 -0.00011 0.00000 0.00015 0.00015 2.09058 R15 2.10157 0.00035 0.00000 0.00080 0.00090 2.10247 R16 2.09739 0.00014 0.00000 0.00057 0.00057 2.09796 R17 2.70797 -0.00172 0.00000 -0.00146 -0.00147 2.70649 R18 3.80009 -0.00015 0.00003 -0.00550 -0.00552 3.79457 R19 3.15648 0.00000 0.00000 0.00238 0.00238 3.15886 R20 2.75587 -0.00009 0.00000 0.00030 0.00030 2.75617 A1 2.09092 0.00026 0.00000 -0.00046 -0.00046 2.09046 A2 2.09142 0.00029 0.00000 -0.00026 -0.00026 2.09116 A3 2.10081 -0.00055 0.00000 0.00073 0.00072 2.10154 A4 2.09363 -0.00012 0.00000 0.00007 0.00007 2.09370 A5 2.09573 0.00019 0.00000 -0.00033 -0.00033 2.09540 A6 2.09382 -0.00007 0.00000 0.00025 0.00025 2.09407 A7 2.09537 -0.00003 0.00000 0.00028 0.00028 2.09565 A8 2.09247 0.00013 0.00000 -0.00037 -0.00037 2.09210 A9 2.09534 -0.00009 0.00000 0.00009 0.00009 2.09543 A10 2.08782 0.00034 0.00000 -0.00038 -0.00038 2.08744 A11 2.10273 -0.00076 0.00000 0.00053 0.00052 2.10325 A12 2.09263 0.00042 0.00000 -0.00014 -0.00014 2.09249 A13 2.08771 0.00075 0.00000 -0.00005 -0.00005 2.08765 A14 2.06525 0.00340 0.00002 -0.00339 -0.00337 2.06188 A15 2.13003 -0.00413 -0.00002 0.00348 0.00346 2.13349 A16 2.08687 0.00025 0.00000 -0.00047 -0.00047 2.08640 A17 2.10205 0.00178 0.00001 -0.00228 -0.00228 2.09977 A18 2.09422 -0.00204 -0.00001 0.00279 0.00278 2.09700 A19 1.96330 0.00031 0.00000 -0.00107 -0.00107 1.96223 A20 1.94192 -0.00005 0.00000 -0.00105 -0.00105 1.94087 A21 1.85561 0.00010 0.00000 0.00042 0.00042 1.85603 A22 1.93040 0.00254 0.00001 0.00058 0.00059 1.93099 A23 1.95512 0.00071 0.00001 -0.00172 -0.00172 1.95339 A24 2.02779 -0.00716 -0.00001 0.00347 0.00348 2.03127 A25 1.91412 -0.00065 -0.00001 -0.00198 -0.00194 1.91218 A26 1.81781 0.00396 -0.00001 0.00274 0.00274 1.82055 A27 1.97136 -0.00003 0.00000 -0.00251 -0.00251 1.96884 A28 2.16361 -0.00401 0.00000 -0.00458 -0.00444 2.15916 A29 2.37004 -0.00440 -0.00013 0.01919 0.01914 2.38917 D1 -0.00654 -0.00019 0.00000 0.00089 0.00088 -0.00566 D2 3.13005 -0.00049 0.00000 0.00051 0.00050 3.13055 D3 -3.14056 0.00000 0.00000 0.00088 0.00088 -3.13968 D4 -0.00397 -0.00029 -0.00001 0.00050 0.00049 -0.00347 D5 -3.13528 0.00017 0.00000 0.00287 0.00288 -3.13240 D6 -0.00421 -0.00087 -0.00002 0.00740 0.00737 0.00316 D7 -0.00126 -0.00002 0.00001 0.00288 0.00289 0.00162 D8 3.12981 -0.00106 -0.00002 0.00740 0.00737 3.13718 D9 -3.13495 0.00022 0.00000 -0.00194 -0.00194 -3.13689 D10 0.00096 0.00018 0.00000 -0.00217 -0.00217 -0.00120 D11 0.00165 -0.00007 0.00000 -0.00233 -0.00232 -0.00068 D12 3.13756 -0.00011 0.00000 -0.00255 -0.00255 3.13501 D13 -3.13126 -0.00002 0.00000 -0.00035 -0.00035 -3.13162 D14 0.00731 0.00025 0.00000 0.00044 0.00044 0.00775 D15 0.00465 -0.00006 0.00000 -0.00058 -0.00058 0.00407 D16 -3.13996 0.00020 0.00000 0.00021 0.00021 -3.13975 D17 -0.01250 -0.00056 0.00000 0.00294 0.00294 -0.00956 D18 3.10814 0.00001 -0.00001 0.00503 0.00502 3.11316 D19 3.12607 -0.00030 0.00000 0.00373 0.00373 3.12980 D20 -0.03648 0.00027 -0.00001 0.00582 0.00581 -0.03067 D21 0.00942 0.00045 0.00000 -0.00458 -0.00458 0.00484 D22 -3.12170 0.00146 0.00002 -0.00905 -0.00903 -3.13072 D23 -3.11041 -0.00024 0.00000 -0.00666 -0.00666 -3.11707 D24 0.04166 0.00077 0.00003 -0.01113 -0.01111 0.03054 D25 -1.54218 0.00013 -0.00015 0.03205 0.03186 -1.51032 D26 0.59901 0.00162 -0.00015 0.02871 0.02856 0.62758 D27 2.68508 0.00216 -0.00018 0.03360 0.03345 2.71853 D28 1.57792 0.00078 -0.00016 0.03415 0.03395 1.61187 D29 -2.56407 0.00227 -0.00016 0.03081 0.03066 -2.53341 D30 -0.47801 0.00281 -0.00018 0.03570 0.03555 -0.44246 D31 -0.24618 0.00025 0.00006 -0.01361 -0.01355 -0.25973 D32 1.83376 0.00055 0.00007 -0.01453 -0.01446 1.81930 D33 2.88485 -0.00078 0.00004 -0.00909 -0.00905 2.87579 D34 -1.31840 -0.00048 0.00004 -0.01001 -0.00997 -1.32837 D35 -0.03316 0.00202 0.00026 -0.04183 -0.04155 -0.07471 D36 2.12585 0.00141 0.00025 -0.03976 -0.03946 2.08639 D37 -1.25730 -0.00074 -0.00017 0.02542 0.02497 -1.23232 D38 -1.95575 0.00165 -0.00018 0.03004 0.03014 -1.92560 Item Value Threshold Converged? Maximum Force 0.007162 0.000450 NO RMS Force 0.001483 0.000300 NO Maximum Displacement 0.051491 0.001800 NO RMS Displacement 0.014643 0.001200 NO Predicted change in Energy=-3.147159D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.494419 -1.417112 0.557264 2 1 0 1.335943 -2.417202 0.956780 3 6 0 2.709744 -1.097797 -0.049128 4 1 0 3.497326 -1.846861 -0.116431 5 6 0 2.914969 0.181875 -0.576469 6 1 0 3.861232 0.429837 -1.053409 7 6 0 1.901202 1.137543 -0.495945 8 1 0 2.062269 2.129753 -0.916332 9 6 0 0.678086 0.828614 0.118987 10 6 0 0.471127 -0.458786 0.647172 11 6 0 -0.823782 -0.802828 1.288169 12 1 0 -0.955468 -1.892660 1.413984 13 1 0 -0.899304 -0.361318 2.299723 14 6 0 -0.360682 1.907101 0.209159 15 1 0 -0.206472 2.524774 1.121590 16 1 0 -0.357586 2.561561 -0.687612 17 16 0 -2.191427 -0.129713 0.260907 18 8 0 -1.720486 1.472858 0.325789 19 8 0 -2.062044 -0.703392 -1.073777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088534 0.000000 3 C 1.395238 2.154068 0.000000 4 H 2.156429 2.479647 1.088996 0.000000 5 C 2.420759 3.405786 1.399202 2.160218 0.000000 6 H 3.406947 4.303902 2.160595 2.488716 1.088287 7 C 2.793024 3.881512 2.418704 3.405629 1.395531 8 H 3.882549 4.971005 3.404166 4.302637 2.153330 9 C 2.429356 3.416137 2.804810 3.893803 2.430139 10 C 1.404848 2.163135 2.429933 3.415805 2.807153 11 C 2.507114 2.716696 3.789614 4.662068 4.292409 12 H 2.638572 2.394733 4.025703 4.708678 4.821398 13 H 3.143370 3.320615 4.368608 5.232112 4.807933 14 C 3.822692 4.705005 4.303911 5.392817 3.784641 15 H 4.330122 5.179703 4.795614 5.861911 4.256286 16 H 4.561741 5.510004 4.817373 5.883943 4.047824 17 S 3.915442 4.261360 5.005476 5.954234 5.183973 18 O 4.329102 4.987231 5.135735 6.200134 4.895728 19 O 3.977200 4.313540 4.896471 5.755921 5.079535 6 7 8 9 10 6 H 0.000000 7 C 2.157158 0.000000 8 H 2.478865 1.089563 0.000000 9 C 3.415546 1.403421 2.163518 0.000000 10 C 3.895438 2.429011 3.417134 1.406844 0.000000 11 C 5.380688 3.791258 4.667884 2.506830 1.485271 12 H 5.889195 4.581541 5.542283 3.427951 2.163139 13 H 5.876404 4.231451 5.031834 2.942739 2.149072 14 C 4.647682 2.491087 2.680857 1.500102 2.545818 15 H 5.066122 2.997185 3.075118 2.159771 3.096101 16 H 4.740936 2.677067 2.468698 2.174011 3.404543 17 S 6.218939 4.350676 4.958327 3.028636 2.710477 18 O 5.843429 3.728849 4.035296 2.492181 2.938998 19 O 6.030740 4.407976 5.006141 3.358279 3.072207 11 12 13 14 15 11 C 0.000000 12 H 1.104946 0.000000 13 H 1.106289 1.769942 0.000000 14 C 2.953378 4.030330 3.131501 0.000000 15 H 3.388473 4.490012 3.193359 1.112578 0.000000 16 H 3.929397 4.961275 4.214363 1.110192 1.815875 17 S 1.838153 2.442368 2.424870 2.739146 3.424489 18 O 2.628498 3.618858 2.816906 1.432214 2.008000 19 O 2.668703 2.971166 3.584618 3.369753 4.322481 16 17 18 19 16 H 0.000000 17 S 3.391993 0.000000 18 O 2.017363 1.671595 0.000000 19 O 3.703271 1.458503 2.609887 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 1.625708 -1.426982 0.280238 2 1 0 1.531560 -2.493120 0.478712 3 6 0 2.846030 -0.908103 -0.153660 4 1 0 3.701244 -1.568888 -0.287392 5 6 0 2.970047 0.459274 -0.423229 6 1 0 3.920592 0.863525 -0.765887 7 6 0 1.870424 1.302623 -0.258609 8 1 0 1.969309 2.365127 -0.478735 9 6 0 0.640825 0.791730 0.184864 10 6 0 0.515731 -0.583507 0.453724 11 6 0 -0.783801 -1.139152 0.910349 12 1 0 -0.824211 -2.240188 0.826727 13 1 0 -0.969069 -0.900790 1.974649 14 6 0 -0.495475 1.751669 0.378882 15 1 0 -0.461672 2.198661 1.397157 16 1 0 -0.489799 2.559907 -0.382200 17 16 0 -2.132534 -0.393487 -0.091505 18 8 0 -1.814944 1.200308 0.299882 19 8 0 -1.859350 -0.697027 -1.491670 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9958184 0.7780465 0.6516619 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 344.1961618081 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\fht14\Labs\Year3\Transition States\Method3\rotatedA_productopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001827 -0.000246 0.000076 Ang= -0.21 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) = -0.772942826238E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9978 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 0.000222193 -0.000529491 -0.000465420 2 1 0.000029723 -0.000001313 0.000042833 3 6 -0.000245815 -0.000326302 0.000224111 4 1 0.000011008 -0.000008842 0.000052811 5 6 -0.000194002 0.000432681 -0.000063985 6 1 0.000001856 0.000026664 -0.000022972 7 6 0.000669959 -0.000258320 -0.000318089 8 1 0.000028667 0.000001149 -0.000041544 9 6 -0.000014474 0.000101027 -0.000039920 10 6 0.000579831 -0.000010882 0.000941543 11 6 -0.001233051 -0.000573368 -0.001360492 12 1 -0.000100951 0.000399043 -0.000070328 13 1 -0.000081823 0.000093825 -0.000142629 14 6 -0.000584129 0.000472118 0.000571720 15 1 0.000101642 0.000186050 -0.000570259 16 1 0.000143762 0.000086336 -0.000089301 17 16 0.001336383 -0.000144621 0.001238209 18 8 -0.000977435 0.000185554 0.000135452 19 8 0.000306657 -0.000131308 -0.000021742 ------------------------------------------------------------------- Cartesian Forces: Max 0.001360492 RMS 0.000468685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004106393 RMS 0.000922305 Search for a local minimum. Step number 42 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 34 37 38 40 39 41 42 DE= -4.62D-05 DEPred=-3.15D-05 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 1.13D-01 DXNew= 4.3992D-01 3.3805D-01 Trust test= 1.47D+00 RLast= 1.13D-01 DXMaxT set to 3.38D-01 ITU= 1 0 -1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 1 1 1 1 1 1 1 0 -1 0 -1 0 -1 1 1 1 0 -1 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00072 0.00916 0.00962 0.01200 0.01611 Eigenvalues --- 0.02096 0.02254 0.02332 0.02850 0.03017 Eigenvalues --- 0.03488 0.04505 0.04945 0.05629 0.06573 Eigenvalues --- 0.08129 0.09036 0.09352 0.10255 0.10938 Eigenvalues --- 0.11055 0.11140 0.11483 0.13426 0.14758 Eigenvalues --- 0.14789 0.15069 0.16664 0.18477 0.21032 Eigenvalues --- 0.22148 0.25492 0.26252 0.26438 0.26960 Eigenvalues --- 0.27474 0.27582 0.27872 0.28034 0.32548 Eigenvalues --- 0.39299 0.40072 0.43826 0.50611 0.56715 Eigenvalues --- 0.63486 0.64562 0.69538 0.73728 1.22975 Eigenvalues --- 4.35518 RFO step: Lambda=-1.16088375D-04 EMin= 7.21994711D-04 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.06117931 RMS(Int)= 0.00471593 Iteration 2 RMS(Cart)= 0.01005915 RMS(Int)= 0.00106725 Iteration 3 RMS(Cart)= 0.00007447 RMS(Int)= 0.00106589 Iteration 4 RMS(Cart)= 0.00000030 RMS(Int)= 0.00106589 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05703 0.00001 0.00019 0.00009 0.00028 2.05731 R2 2.63662 -0.00010 0.00001 0.00002 0.00003 2.63665 R3 2.65478 0.00026 0.00040 0.00050 0.00090 2.65568 R4 2.05790 0.00001 -0.00007 -0.00012 -0.00019 2.05771 R5 2.64411 0.00066 -0.00065 -0.00014 -0.00079 2.64331 R6 2.05657 0.00002 -0.00005 -0.00004 -0.00008 2.05648 R7 2.63717 -0.00010 -0.00006 0.00008 0.00001 2.63718 R8 2.05898 0.00002 0.00008 0.00004 0.00012 2.05909 R9 2.65208 0.00038 0.00059 0.00039 0.00098 2.65306 R10 2.65855 0.00005 -0.00186 0.00019 -0.00167 2.65688 R11 2.83478 0.00032 -0.00212 0.00411 0.00199 2.83677 R12 2.80676 0.00057 -0.00161 0.00256 0.00095 2.80770 R13 2.08804 -0.00039 0.00050 0.00051 0.00101 2.08905 R14 2.09058 -0.00009 0.00030 0.00102 0.00132 2.09190 R15 2.10247 0.00011 0.00180 -0.00045 0.00368 2.10614 R16 2.09796 0.00012 0.00115 -0.00056 0.00059 2.09855 R17 2.70649 -0.00064 -0.00295 0.00022 -0.00315 2.70335 R18 3.79457 -0.00015 -0.01104 -0.00842 -0.02047 3.77410 R19 3.15886 -0.00025 0.00476 -0.00637 -0.00161 3.15725 R20 2.75617 0.00010 0.00059 0.00083 0.00142 2.75759 A1 2.09046 0.00017 -0.00092 -0.00063 -0.00155 2.08891 A2 2.09116 0.00021 -0.00052 -0.00056 -0.00108 2.09008 A3 2.10154 -0.00038 0.00144 0.00119 0.00264 2.10417 A4 2.09370 -0.00010 0.00015 0.00025 0.00040 2.09410 A5 2.09540 0.00014 -0.00065 -0.00052 -0.00118 2.09422 A6 2.09407 -0.00005 0.00050 0.00028 0.00078 2.09485 A7 2.09565 -0.00007 0.00056 0.00020 0.00076 2.09641 A8 2.09210 0.00020 -0.00074 -0.00036 -0.00111 2.09099 A9 2.09543 -0.00013 0.00018 0.00017 0.00035 2.09578 A10 2.08744 0.00015 -0.00076 -0.00052 -0.00128 2.08617 A11 2.10325 -0.00038 0.00105 0.00088 0.00192 2.10517 A12 2.09249 0.00023 -0.00029 -0.00036 -0.00064 2.09185 A13 2.08765 0.00014 -0.00011 -0.00036 -0.00047 2.08718 A14 2.06188 0.00197 -0.00675 -0.00733 -0.01409 2.04779 A15 2.13349 -0.00210 0.00693 0.00774 0.01466 2.14815 A16 2.08640 0.00028 -0.00094 -0.00084 -0.00180 2.08460 A17 2.09977 0.00101 -0.00455 -0.00429 -0.00888 2.09090 A18 2.09700 -0.00129 0.00556 0.00515 0.01067 2.10767 A19 1.96223 0.00027 -0.00215 -0.00118 -0.00333 1.95890 A20 1.94087 0.00005 -0.00210 -0.00276 -0.00487 1.93600 A21 1.85603 0.00002 0.00084 -0.00144 -0.00062 1.85541 A22 1.93099 0.00159 0.00118 -0.00158 -0.00059 1.93040 A23 1.95339 0.00015 -0.00345 -0.00403 -0.00778 1.94561 A24 2.03127 -0.00411 0.00696 0.00069 0.00815 2.03941 A25 1.91218 -0.00032 -0.00389 0.00579 0.00301 1.91519 A26 1.82055 0.00257 0.00548 0.00551 0.01140 1.83195 A27 1.96884 0.00001 -0.00503 0.00222 -0.00280 1.96604 A28 2.15916 -0.00223 -0.00888 0.00487 -0.00020 2.15896 A29 2.38917 -0.00274 0.03827 0.05919 0.09860 2.48778 D1 -0.00566 -0.00017 0.00177 -0.00026 0.00149 -0.00416 D2 3.13055 -0.00040 0.00100 0.00042 0.00138 3.13193 D3 -3.13968 -0.00001 0.00176 -0.00055 0.00121 -3.13847 D4 -0.00347 -0.00024 0.00099 0.00012 0.00110 -0.00238 D5 -3.13240 0.00012 0.00576 -0.00168 0.00411 -3.12829 D6 0.00316 -0.00077 0.01474 0.00231 0.01697 0.02013 D7 0.00162 -0.00005 0.00577 -0.00138 0.00439 0.00602 D8 3.13718 -0.00094 0.01475 0.00261 0.01726 -3.12875 D9 -3.13689 0.00018 -0.00388 -0.00012 -0.00399 -3.14088 D10 -0.00120 0.00017 -0.00433 0.00003 -0.00429 -0.00549 D11 -0.00068 -0.00004 -0.00465 0.00055 -0.00411 -0.00478 D12 3.13501 -0.00006 -0.00510 0.00070 -0.00441 3.13060 D13 -3.13162 -0.00003 -0.00070 0.00116 0.00044 -3.13118 D14 0.00775 0.00018 0.00088 0.00111 0.00198 0.00973 D15 0.00407 -0.00005 -0.00115 0.00131 0.00014 0.00421 D16 -3.13975 0.00017 0.00043 0.00125 0.00169 -3.13807 D17 -0.00956 -0.00046 0.00588 -0.00237 0.00351 -0.00605 D18 3.11316 -0.00009 0.01004 0.00073 0.01069 3.12386 D19 3.12980 -0.00025 0.00746 -0.00242 0.00506 3.13486 D20 -0.03067 0.00012 0.01163 0.00068 0.01225 -0.01842 D21 0.00484 0.00039 -0.00916 0.00248 -0.00666 -0.00181 D22 -3.13072 0.00127 -0.01806 -0.00147 -0.01958 3.13288 D23 -3.11707 -0.00004 -0.01333 -0.00058 -0.01394 -3.13101 D24 0.03054 0.00084 -0.02223 -0.00453 -0.02686 0.00368 D25 -1.51032 0.00030 0.06371 0.06512 0.12786 -1.38247 D26 0.62758 0.00113 0.05713 0.06860 0.12586 0.75344 D27 2.71853 0.00163 0.06691 0.07329 0.14104 2.85958 D28 1.61187 0.00070 0.06790 0.06821 0.13513 1.74700 D29 -2.53341 0.00153 0.06131 0.07169 0.13313 -2.40029 D30 -0.44246 0.00204 0.07109 0.07637 0.14831 -0.29415 D31 -0.25973 0.00037 -0.02710 -0.02055 -0.04766 -0.30739 D32 1.81930 0.00060 -0.02893 -0.02507 -0.05400 1.76530 D33 2.87579 -0.00052 -0.01810 -0.01656 -0.03467 2.84113 D34 -1.32837 -0.00029 -0.01994 -0.02108 -0.04100 -1.36937 D35 -0.07471 0.00169 -0.08309 -0.10936 -0.19152 -0.26622 D36 2.08639 0.00123 -0.07892 -0.10988 -0.18739 1.89899 D37 -1.23232 -0.00021 0.04995 0.07058 0.11468 -1.11764 D38 -1.92560 0.00102 0.06029 0.07746 0.14360 -1.78201 Item Value Threshold Converged? Maximum Force 0.004106 0.000450 NO RMS Force 0.000922 0.000300 NO Maximum Displacement 0.214949 0.001800 NO RMS Displacement 0.066002 0.001200 NO Predicted change in Energy=-9.147042D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.502018 -1.421739 0.550870 2 1 0 1.343717 -2.426049 0.940134 3 6 0 2.725333 -1.092032 -0.033535 4 1 0 3.517351 -1.836762 -0.094981 5 6 0 2.931552 0.192990 -0.546159 6 1 0 3.884657 0.452146 -1.003000 7 6 0 1.908732 1.139855 -0.476789 8 1 0 2.070870 2.136502 -0.886288 9 6 0 0.676175 0.819000 0.113887 10 6 0 0.470200 -0.471205 0.633190 11 6 0 -0.819980 -0.835515 1.273683 12 1 0 -0.952229 -1.930023 1.355185 13 1 0 -0.875328 -0.438063 2.305376 14 6 0 -0.363531 1.900362 0.169843 15 1 0 -0.152630 2.604235 1.007844 16 1 0 -0.418027 2.461844 -0.786706 17 16 0 -2.235895 -0.090269 0.317223 18 8 0 -1.708303 1.490624 0.434748 19 8 0 -2.155614 -0.609654 -1.044105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088680 0.000000 3 C 1.395254 2.153252 0.000000 4 H 2.156603 2.478590 1.088895 0.000000 5 C 2.419584 3.404358 1.398782 2.160235 0.000000 6 H 3.406306 4.303040 2.160644 2.489681 1.088244 7 C 2.789850 3.878477 2.417567 3.404950 1.395538 8 H 3.879445 4.968042 3.402784 4.301779 2.152603 9 C 2.427732 3.414475 2.805855 3.894738 2.431928 10 C 1.405326 2.163021 2.432195 3.417618 2.808963 11 C 2.501559 2.706038 3.787329 4.657057 4.294606 12 H 2.632225 2.385304 4.019357 4.699875 4.817266 13 H 3.114111 3.277215 4.343148 5.197471 4.798105 14 C 3.829075 4.714433 4.305446 5.394208 3.779597 15 H 4.376660 5.248561 4.798909 5.865785 4.212031 16 H 4.534082 5.475145 4.803958 5.868876 4.052807 17 S 3.974846 4.319434 5.073494 6.026607 5.246729 18 O 4.336071 4.991049 5.152332 6.217683 4.916736 19 O 4.072064 4.413820 5.007752 5.881256 5.174113 6 7 8 9 10 6 H 0.000000 7 C 2.157341 0.000000 8 H 2.478003 1.089625 0.000000 9 C 3.417071 1.403938 2.163639 0.000000 10 C 3.897205 2.428362 3.416298 1.405963 0.000000 11 C 5.382840 3.796328 4.674973 2.514166 1.485772 12 H 5.884831 4.578797 5.540754 3.427777 2.161650 13 H 5.864748 4.240431 5.049275 2.964792 2.146567 14 C 4.638964 2.481871 2.664110 1.501154 2.556194 15 H 4.997466 2.932193 2.958118 2.161745 3.160160 16 H 4.753815 2.693977 2.512045 2.169627 3.377548 17 S 6.284772 4.395633 4.995515 3.057494 2.750981 18 O 5.867432 3.746583 4.055175 2.497953 2.938372 19 O 6.133024 4.461114 5.042762 3.376541 3.118876 11 12 13 14 15 11 C 0.000000 12 H 1.105478 0.000000 13 H 1.106988 1.770515 0.000000 14 C 2.985269 4.052586 3.207907 0.000000 15 H 3.513959 4.617305 3.385477 1.114523 0.000000 16 H 3.908880 4.915442 4.263749 1.110503 1.819648 17 S 1.864141 2.471813 2.434103 2.736801 3.475241 18 O 2.627518 3.622110 2.812993 1.430550 1.997169 19 O 2.684599 2.991339 3.589931 3.314425 4.307148 16 17 18 19 16 H 0.000000 17 S 3.322135 0.000000 18 O 2.024853 1.670745 0.000000 19 O 3.538300 1.459254 2.607348 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 1.653479 -1.433732 0.240697 2 1 0 1.564640 -2.504809 0.414270 3 6 0 2.878438 -0.897547 -0.157695 4 1 0 3.740630 -1.549376 -0.289741 5 6 0 2.996801 0.476094 -0.393683 6 1 0 3.951078 0.896371 -0.705126 7 6 0 1.885507 1.305320 -0.235770 8 1 0 1.980348 2.373246 -0.430245 9 6 0 0.650071 0.775794 0.169622 10 6 0 0.531966 -0.604220 0.411165 11 6 0 -0.760098 -1.190715 0.851748 12 1 0 -0.792229 -2.286540 0.709563 13 1 0 -0.927561 -1.012323 1.931357 14 6 0 -0.489927 1.737705 0.338721 15 1 0 -0.408510 2.275231 1.311653 16 1 0 -0.528956 2.472179 -0.493291 17 16 0 -2.168345 -0.385631 -0.066784 18 8 0 -1.804753 1.177244 0.398627 19 8 0 -1.940664 -0.615503 -1.489718 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0257887 0.7627467 0.6398579 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 343.5666613110 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\fht14\Labs\Year3\Transition States\Method3\rotatedA_productopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999929 -0.011247 -0.003790 0.000519 Ang= -1.36 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) = -0.770014023379E-01 A.U. after 15 cycles NFock= 14 Conv=0.79D-08 -V/T= 0.9978 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 0.000641535 -0.000819898 -0.000615198 2 1 0.000051165 0.000031886 0.000100479 3 6 -0.000590237 -0.000641973 0.000358338 4 1 0.000028911 0.000011877 0.000120517 5 6 -0.000399835 0.000853638 -0.000239518 6 1 -0.000022485 0.000028910 -0.000027255 7 6 0.001243995 -0.000371591 -0.000425538 8 1 0.000033937 -0.000020623 -0.000083521 9 6 -0.000485001 0.000282000 -0.000011361 10 6 -0.001688130 0.000155777 0.000975740 11 6 -0.006893790 0.002250530 -0.003736619 12 1 -0.000981334 0.001712771 -0.001011159 13 1 -0.000098140 -0.000027450 -0.000795942 14 6 -0.000476940 0.000437715 0.001021028 15 1 -0.000092177 -0.000150221 -0.001173853 16 1 0.000141849 0.000113759 -0.000068645 17 16 0.011898119 -0.004659253 0.004395224 18 8 -0.001913167 0.000697749 0.000603981 19 8 -0.000398276 0.000114398 0.000613302 ------------------------------------------------------------------- Cartesian Forces: Max 0.011898119 RMS 0.002184551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039262820 RMS 0.007389889 Search for a local minimum. Step number 43 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 34 37 38 40 39 41 43 42 DE= 2.93D-04 DEPred=-9.15D-06 R=-3.20D+01 Trust test=-3.20D+01 RLast= 4.87D-01 DXMaxT set to 1.69D-01 ITU= -1 1 0 -1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 1 1 1 1 1 1 1 0 -1 0 -1 0 -1 1 1 1 0 ITU= -1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.67277. Iteration 1 RMS(Cart)= 0.04786442 RMS(Int)= 0.00215933 Iteration 2 RMS(Cart)= 0.00442342 RMS(Int)= 0.00021597 Iteration 3 RMS(Cart)= 0.00002007 RMS(Int)= 0.00021565 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00021565 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05731 0.00000 -0.00019 0.00000 -0.00019 2.05712 R2 2.63665 0.00138 -0.00002 0.00000 -0.00002 2.63663 R3 2.65568 -0.00022 -0.00061 0.00000 -0.00061 2.65507 R4 2.05771 0.00001 0.00013 0.00000 0.00013 2.05784 R5 2.64331 0.00353 0.00053 0.00000 0.00054 2.64385 R6 2.05648 0.00000 0.00006 0.00000 0.00006 2.05654 R7 2.63718 0.00041 -0.00001 0.00000 -0.00001 2.63718 R8 2.05909 0.00002 -0.00008 0.00000 -0.00008 2.05901 R9 2.65306 -0.00101 -0.00066 0.00000 -0.00066 2.65240 R10 2.65688 -0.00629 0.00112 0.00000 0.00112 2.65800 R11 2.83677 -0.00863 -0.00134 0.00000 -0.00134 2.83543 R12 2.80770 0.00357 -0.00064 0.00000 -0.00064 2.80707 R13 2.08905 -0.00165 -0.00068 0.00000 -0.00068 2.08837 R14 2.09190 -0.00075 -0.00089 0.00000 -0.00089 2.09102 R15 2.10614 0.00018 -0.00247 0.00000 -0.00295 2.10319 R16 2.09855 0.00011 -0.00040 0.00000 -0.00040 2.09815 R17 2.70335 -0.01029 0.00212 0.00000 0.00218 2.70553 R18 3.77410 0.00179 0.01377 0.00000 0.01399 3.78809 R19 3.15725 0.00032 0.00108 0.00000 0.00108 3.15833 R20 2.75759 -0.00063 -0.00095 0.00000 -0.00095 2.75663 A1 2.08891 0.00142 0.00104 0.00000 0.00104 2.08996 A2 2.09008 0.00146 0.00073 0.00000 0.00073 2.09081 A3 2.10417 -0.00289 -0.00177 0.00000 -0.00178 2.10240 A4 2.09410 -0.00061 -0.00027 0.00000 -0.00027 2.09383 A5 2.09422 0.00116 0.00079 0.00000 0.00079 2.09501 A6 2.09485 -0.00055 -0.00053 0.00000 -0.00053 2.09432 A7 2.09641 -0.00008 -0.00051 0.00000 -0.00051 2.09589 A8 2.09099 0.00025 0.00075 0.00000 0.00075 2.09173 A9 2.09578 -0.00016 -0.00024 0.00000 -0.00024 2.09554 A10 2.08617 0.00235 0.00086 0.00000 0.00086 2.08703 A11 2.10517 -0.00481 -0.00129 0.00000 -0.00129 2.10388 A12 2.09185 0.00247 0.00043 0.00000 0.00043 2.09228 A13 2.08718 0.00608 0.00032 0.00000 0.00032 2.08750 A14 2.04779 0.01981 0.00948 0.00000 0.00948 2.05727 A15 2.14815 -0.02587 -0.00986 0.00000 -0.00986 2.13829 A16 2.08460 0.00022 0.00121 0.00000 0.00121 2.08581 A17 2.09090 0.01118 0.00597 0.00000 0.00598 2.09688 A18 2.10767 -0.01137 -0.00718 0.00000 -0.00717 2.10049 A19 1.95890 0.00152 0.00224 0.00000 0.00224 1.96114 A20 1.93600 0.00015 0.00328 0.00000 0.00328 1.93928 A21 1.85541 0.00022 0.00042 0.00000 0.00042 1.85583 A22 1.93040 0.01087 0.00040 0.00000 0.00037 1.93077 A23 1.94561 0.00599 0.00524 0.00000 0.00529 1.95090 A24 2.03941 -0.03926 -0.00548 0.00000 -0.00560 2.03381 A25 1.91519 -0.00176 -0.00202 0.00000 -0.00219 1.91300 A26 1.83195 0.01811 -0.00767 0.00000 -0.00773 1.82421 A27 1.96604 0.00065 0.00189 0.00000 0.00189 1.96793 A28 2.15896 -0.01458 0.00013 0.00000 -0.00057 2.15839 A29 2.48778 -0.01824 -0.06634 0.00000 -0.06657 2.42121 D1 -0.00416 -0.00066 -0.00101 0.00000 -0.00100 -0.00517 D2 3.13193 -0.00150 -0.00093 0.00000 -0.00092 3.13101 D3 -3.13847 0.00010 -0.00081 0.00000 -0.00082 -3.13929 D4 -0.00238 -0.00074 -0.00074 0.00000 -0.00074 -0.00311 D5 -3.12829 0.00027 -0.00276 0.00000 -0.00277 -3.13106 D6 0.02013 -0.00263 -0.01142 0.00000 -0.01140 0.00873 D7 0.00602 -0.00049 -0.00295 0.00000 -0.00295 0.00306 D8 -3.12875 -0.00339 -0.01161 0.00000 -0.01159 -3.14034 D9 -3.14088 0.00067 0.00269 0.00000 0.00268 -3.13819 D10 -0.00549 0.00066 0.00289 0.00000 0.00288 -0.00261 D11 -0.00478 -0.00017 0.00276 0.00000 0.00276 -0.00202 D12 3.13060 -0.00018 0.00296 0.00000 0.00296 3.13357 D13 -3.13118 -0.00013 -0.00029 0.00000 -0.00029 -3.13147 D14 0.00973 0.00062 -0.00133 0.00000 -0.00133 0.00840 D15 0.00421 -0.00015 -0.00009 0.00000 -0.00009 0.00412 D16 -3.13807 0.00061 -0.00113 0.00000 -0.00114 -3.13920 D17 -0.00605 -0.00186 -0.00236 0.00000 -0.00236 -0.00841 D18 3.12386 -0.00006 -0.00719 0.00000 -0.00718 3.11668 D19 3.13486 -0.00110 -0.00340 0.00000 -0.00341 3.13145 D20 -0.01842 0.00070 -0.00824 0.00000 -0.00823 -0.02665 D21 -0.00181 0.00177 0.00448 0.00000 0.00448 0.00266 D22 3.13288 0.00479 0.01317 0.00000 0.01318 -3.13712 D23 -3.13101 -0.00047 0.00938 0.00000 0.00939 -3.12163 D24 0.00368 0.00255 0.01807 0.00000 0.01809 0.02178 D25 -1.38247 -0.00198 -0.08602 0.00000 -0.08584 -1.46831 D26 0.75344 0.00758 -0.08468 0.00000 -0.08470 0.66874 D27 2.85958 0.00726 -0.09489 0.00000 -0.09505 2.76453 D28 1.74700 0.00013 -0.09091 0.00000 -0.09073 1.65627 D29 -2.40029 0.00969 -0.08957 0.00000 -0.08959 -2.48987 D30 -0.29415 0.00937 -0.09978 0.00000 -0.09994 -0.39408 D31 -0.30739 0.00031 0.03207 0.00000 0.03207 -0.27532 D32 1.76530 0.00169 0.03633 0.00000 0.03633 1.80163 D33 2.84113 -0.00268 0.02332 0.00000 0.02332 2.86445 D34 -1.36937 -0.00129 0.02759 0.00000 0.02758 -1.34179 D35 -0.26622 0.00873 0.12885 0.00000 0.12873 -0.13750 D36 1.89899 0.00477 0.12607 0.00000 0.12586 2.02485 D37 -1.11764 -0.00538 -0.07716 0.00000 -0.07593 -1.19357 D38 -1.78201 0.00462 -0.09661 0.00000 -0.09783 -1.87984 Item Value Threshold Converged? Maximum Force 0.039263 0.000450 NO RMS Force 0.007390 0.000300 NO Maximum Displacement 0.147804 0.001800 NO RMS Displacement 0.045465 0.001200 NO Predicted change in Energy=-2.327181D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.495774 -1.418514 0.554923 2 1 0 1.337060 -2.419976 0.951024 3 6 0 2.713719 -1.096186 -0.044591 4 1 0 3.502461 -1.844123 -0.110280 5 6 0 2.919651 0.185229 -0.567038 6 1 0 3.868172 0.436558 -1.037655 7 6 0 1.903275 1.138394 -0.489756 8 1 0 2.064982 2.132047 -0.906525 9 6 0 0.677058 0.825950 0.117564 10 6 0 0.470065 -0.462354 0.642754 11 6 0 -0.823282 -0.812617 1.283914 12 1 0 -0.955490 -1.904148 1.395148 13 1 0 -0.891828 -0.385512 2.302376 14 6 0 -0.361723 1.905753 0.196922 15 1 0 -0.188042 2.552247 1.086058 16 1 0 -0.377316 2.530602 -0.720724 17 16 0 -2.201849 -0.119907 0.278844 18 8 0 -1.717806 1.477581 0.362718 19 8 0 -2.085814 -0.674776 -1.065255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088582 0.000000 3 C 1.395243 2.153801 0.000000 4 H 2.156486 2.479301 1.088963 0.000000 5 C 2.420375 3.405320 1.399065 2.160224 0.000000 6 H 3.406739 4.303621 2.160611 2.489031 1.088273 7 C 2.791987 3.880521 2.418333 3.405408 1.395534 8 H 3.881535 4.970037 3.403715 4.302358 2.153093 9 C 2.428827 3.415596 2.805154 3.894112 2.430725 10 C 1.405004 2.163098 2.430673 3.416398 2.807745 11 C 2.505306 2.713207 3.788894 4.660455 4.293165 12 H 2.636382 2.391466 4.023524 4.705661 4.819999 13 H 3.133900 3.306529 4.360422 5.220942 4.804857 14 C 3.824816 4.708128 4.304452 5.393317 3.783021 15 H 4.345605 5.202611 4.796837 5.863370 4.241845 16 H 4.553160 5.499277 4.813029 5.879076 4.048998 17 S 3.928743 4.273877 5.022006 5.971892 5.199845 18 O 4.330289 4.986908 5.140874 6.205532 4.903124 19 O 4.000737 4.339029 4.924922 5.788624 5.103186 6 7 8 9 10 6 H 0.000000 7 C 2.157218 0.000000 8 H 2.478583 1.089583 0.000000 9 C 3.416045 1.403590 2.163557 0.000000 10 C 3.896017 2.428799 3.416861 1.406555 0.000000 11 C 5.381437 3.792949 4.670240 2.509242 1.485435 12 H 5.887712 4.580661 5.541824 3.427954 2.162654 13 H 5.872750 4.234488 5.037645 2.949991 2.148255 14 C 4.644860 2.488088 2.675388 1.500446 2.549229 15 H 5.043726 2.975866 3.036951 2.160203 3.117281 16 H 4.744432 2.681918 2.481570 2.172618 3.396309 17 S 6.236023 4.361893 4.968123 3.034595 2.718240 18 O 5.852172 3.735503 4.043363 2.494012 2.937439 19 O 6.056878 4.419458 5.013238 3.359271 3.081385 11 12 13 14 15 11 C 0.000000 12 H 1.105120 0.000000 13 H 1.106518 1.770133 0.000000 14 C 2.963803 4.037778 3.156555 0.000000 15 H 3.430013 4.532545 3.256557 1.112961 0.000000 16 H 3.923592 4.947545 4.231734 1.110294 1.816798 17 S 1.841321 2.446030 2.425156 2.737896 3.442008 18 O 2.625601 3.617060 2.813472 1.431706 2.004571 19 O 2.670502 2.973646 3.584719 3.350330 4.317796 16 17 18 19 16 H 0.000000 17 S 3.369459 0.000000 18 O 2.019805 1.671317 0.000000 19 O 3.648577 1.458748 2.609057 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 1.632188 -1.429043 0.268619 2 1 0 1.539055 -2.496709 0.459474 3 6 0 2.854464 -0.905378 -0.153898 4 1 0 3.711575 -1.563827 -0.286730 5 6 0 2.977565 0.463934 -0.413153 6 1 0 3.929694 0.872761 -0.745793 7 6 0 1.874590 1.303406 -0.251144 8 1 0 1.972877 2.367585 -0.463408 9 6 0 0.642634 0.787294 0.180109 10 6 0 0.518921 -0.589364 0.440697 11 6 0 -0.778608 -1.154118 0.892348 12 1 0 -0.816966 -2.253825 0.790053 13 1 0 -0.958106 -0.934677 1.961931 14 6 0 -0.494437 1.748585 0.365386 15 1 0 -0.444476 2.226073 1.369473 16 1 0 -0.502790 2.533103 -0.420244 17 16 0 -2.140778 -0.392238 -0.084634 18 8 0 -1.813489 1.192926 0.331825 19 8 0 -1.879301 -0.671249 -1.492373 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0049779 0.7743518 0.6487213 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 344.0710240417 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\rotatedA_productopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.003389 -0.000920 0.000141 Ang= -0.40 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 0.007847 0.002869 -0.000373 Ang= 0.96 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) = -0.773177506857E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 0.9978 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 0.000348831 -0.000610786 -0.000505613 2 1 0.000038465 0.000008577 0.000062329 3 6 -0.000351944 -0.000425690 0.000262287 4 1 0.000017260 -0.000003300 0.000073678 5 6 -0.000265258 0.000564424 -0.000112551 6 1 -0.000003295 0.000028136 -0.000026288 7 6 0.000855484 -0.000299505 -0.000350115 8 1 0.000027809 -0.000004466 -0.000055610 9 6 -0.000167445 0.000147457 -0.000046362 10 6 0.000251405 0.000008884 0.000989724 11 6 -0.002129212 -0.000221892 -0.001732737 12 1 -0.000224501 0.000594577 -0.000210108 13 1 -0.000061463 0.000072968 -0.000225106 14 6 -0.000573627 0.000446727 0.000675622 15 1 0.000053487 0.000149247 -0.000681186 16 1 0.000148578 0.000092560 -0.000091859 17 16 0.003039801 -0.000889985 0.001740508 18 8 -0.001144883 0.000435403 0.000220844 19 8 0.000140507 -0.000093334 0.000012542 ------------------------------------------------------------------- Cartesian Forces: Max 0.003039801 RMS 0.000698710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.009338180 RMS 0.001841585 Search for a local minimum. Step number 44 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 38 40 39 41 43 42 44 ITU= 0 -1 1 0 -1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 1 1 1 1 1 1 1 0 -1 0 -1 0 -1 1 1 1 ITU= 0 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00092 0.00916 0.00972 0.01198 0.01643 Eigenvalues --- 0.02087 0.02252 0.02337 0.02847 0.03016 Eigenvalues --- 0.03368 0.04274 0.05014 0.05657 0.06616 Eigenvalues --- 0.08048 0.08708 0.09342 0.10261 0.10939 Eigenvalues --- 0.11045 0.11141 0.11331 0.13297 0.14621 Eigenvalues --- 0.14787 0.15055 0.16594 0.18083 0.20991 Eigenvalues --- 0.22005 0.25438 0.26256 0.26361 0.26836 Eigenvalues --- 0.27513 0.27566 0.27861 0.28034 0.32504 Eigenvalues --- 0.39037 0.40052 0.43744 0.50289 0.56318 Eigenvalues --- 0.63934 0.65262 0.68718 0.72847 1.10376 Eigenvalues --- 5.71550 RFO step: Lambda=-1.16485150D-04 EMin= 9.21030652D-04 Quartic linear search produced a step of -0.01681. Iteration 1 RMS(Cart)= 0.02465266 RMS(Int)= 0.00070431 Iteration 2 RMS(Cart)= 0.00142665 RMS(Int)= 0.00015700 Iteration 3 RMS(Cart)= 0.00000132 RMS(Int)= 0.00015699 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015699 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05712 0.00001 0.00000 0.00008 0.00008 2.05720 R2 2.63663 0.00007 0.00000 -0.00076 -0.00076 2.63587 R3 2.65507 0.00024 0.00000 0.00115 0.00114 2.65622 R4 2.05784 0.00001 0.00000 -0.00005 -0.00005 2.05780 R5 2.64385 0.00112 0.00000 0.00047 0.00048 2.64433 R6 2.05654 0.00001 0.00000 0.00006 0.00006 2.05660 R7 2.63718 -0.00007 0.00000 -0.00085 -0.00085 2.63633 R8 2.05901 0.00002 0.00000 0.00017 0.00017 2.05918 R9 2.65240 0.00024 -0.00001 0.00157 0.00156 2.65397 R10 2.65800 -0.00076 0.00001 -0.00043 -0.00042 2.65759 R11 2.83543 -0.00095 -0.00001 0.00038 0.00037 2.83580 R12 2.80707 0.00106 -0.00001 0.00031 0.00031 2.80737 R13 2.08837 -0.00058 -0.00001 -0.00018 -0.00019 2.08818 R14 2.09102 -0.00018 -0.00001 0.00080 0.00079 2.09181 R15 2.10319 0.00012 -0.00001 -0.00018 0.00016 2.10335 R16 2.09815 0.00013 0.00000 0.00135 0.00135 2.09950 R17 2.70553 -0.00213 0.00002 -0.00148 -0.00152 2.70401 R18 3.78809 0.00010 0.00011 -0.00572 -0.00577 3.78232 R19 3.15833 -0.00007 0.00001 0.00371 0.00372 3.16205 R20 2.75663 0.00004 -0.00001 0.00124 0.00123 2.75786 A1 2.08996 0.00035 0.00001 -0.00016 -0.00015 2.08981 A2 2.09081 0.00039 0.00001 -0.00049 -0.00049 2.09032 A3 2.10240 -0.00074 -0.00001 0.00067 0.00065 2.10305 A4 2.09383 -0.00018 0.00000 0.00044 0.00044 2.09427 A5 2.09501 0.00030 0.00001 -0.00062 -0.00061 2.09440 A6 2.09432 -0.00013 0.00000 0.00018 0.00017 2.09450 A7 2.09589 -0.00008 0.00000 0.00001 0.00001 2.09590 A8 2.09173 0.00022 0.00001 -0.00009 -0.00009 2.09165 A9 2.09554 -0.00014 0.00000 0.00008 0.00008 2.09562 A10 2.08703 0.00047 0.00001 -0.00060 -0.00059 2.08643 A11 2.10388 -0.00102 -0.00001 0.00129 0.00127 2.10515 A12 2.09228 0.00055 0.00000 -0.00069 -0.00068 2.09160 A13 2.08750 0.00097 0.00000 -0.00159 -0.00160 2.08590 A14 2.05727 0.00454 0.00008 -0.00502 -0.00495 2.05232 A15 2.13829 -0.00550 -0.00008 0.00670 0.00662 2.14491 A16 2.08581 0.00026 0.00001 0.00036 0.00037 2.08618 A17 2.09688 0.00243 0.00005 -0.00464 -0.00459 2.09229 A18 2.10049 -0.00270 -0.00006 0.00428 0.00422 2.10472 A19 1.96114 0.00045 0.00002 -0.00189 -0.00187 1.95927 A20 1.93928 0.00003 0.00003 -0.00370 -0.00368 1.93560 A21 1.85583 0.00005 0.00000 0.00038 0.00037 1.85620 A22 1.93077 0.00300 0.00000 0.00438 0.00439 1.93516 A23 1.95090 0.00108 0.00004 -0.00517 -0.00516 1.94574 A24 2.03381 -0.00934 -0.00004 0.00230 0.00235 2.03616 A25 1.91300 -0.00064 -0.00001 -0.00327 -0.00316 1.90984 A26 1.82421 0.00487 -0.00006 0.00458 0.00457 1.82878 A27 1.96793 0.00010 0.00002 -0.00502 -0.00500 1.96292 A28 2.15839 -0.00439 0.00001 -0.00726 -0.00667 2.15173 A29 2.42121 -0.00511 -0.00054 0.03242 0.03198 2.45319 D1 -0.00517 -0.00025 -0.00001 0.00112 0.00112 -0.00405 D2 3.13101 -0.00056 -0.00001 0.00100 0.00099 3.13200 D3 -3.13929 0.00000 -0.00001 -0.00094 -0.00095 -3.14023 D4 -0.00311 -0.00031 -0.00001 -0.00107 -0.00107 -0.00418 D5 -3.13106 0.00013 -0.00002 0.00218 0.00216 -3.12890 D6 0.00873 -0.00107 -0.00009 0.00226 0.00217 0.01090 D7 0.00306 -0.00012 -0.00002 0.00425 0.00422 0.00728 D8 -3.14034 -0.00132 -0.00010 0.00433 0.00423 -3.13611 D9 -3.13819 0.00026 0.00002 -0.00055 -0.00053 -3.13872 D10 -0.00261 0.00025 0.00002 -0.00101 -0.00098 -0.00359 D11 -0.00202 -0.00006 0.00002 -0.00067 -0.00065 -0.00267 D12 3.13357 -0.00007 0.00002 -0.00113 -0.00111 3.13246 D13 -3.13147 -0.00005 0.00000 0.00015 0.00014 -3.13133 D14 0.00840 0.00024 -0.00001 -0.00012 -0.00014 0.00826 D15 0.00412 -0.00006 0.00000 -0.00031 -0.00032 0.00380 D16 -3.13920 0.00023 -0.00001 -0.00058 -0.00059 -3.13979 D17 -0.00841 -0.00067 -0.00002 0.00331 0.00330 -0.00511 D18 3.11668 -0.00009 -0.00006 0.00919 0.00911 3.12579 D19 3.13145 -0.00038 -0.00003 0.00304 0.00302 3.13447 D20 -0.02665 0.00020 -0.00007 0.00892 0.00884 -0.01781 D21 0.00266 0.00061 0.00004 -0.00534 -0.00530 -0.00264 D22 -3.13712 0.00181 0.00011 -0.00541 -0.00530 3.14077 D23 -3.12163 -0.00011 0.00008 -0.01138 -0.01132 -3.13295 D24 0.02178 0.00109 0.00015 -0.01146 -0.01132 0.01045 D25 -1.46831 -0.00002 -0.00071 0.05224 0.05140 -1.41691 D26 0.66874 0.00205 -0.00069 0.04753 0.04685 0.71559 D27 2.76453 0.00247 -0.00077 0.05124 0.05057 2.81510 D28 1.65627 0.00065 -0.00075 0.05821 0.05734 1.71360 D29 -2.48987 0.00273 -0.00073 0.05350 0.05279 -2.43708 D30 -0.39408 0.00315 -0.00081 0.05721 0.05652 -0.33757 D31 -0.27532 0.00037 0.00026 -0.01994 -0.01967 -0.29499 D32 1.80163 0.00075 0.00030 -0.02326 -0.02296 1.77867 D33 2.86445 -0.00084 0.00019 -0.01985 -0.01967 2.84478 D34 -1.34179 -0.00046 0.00023 -0.02318 -0.02295 -1.36474 D35 -0.13750 0.00244 0.00106 -0.06688 -0.06573 -0.20322 D36 2.02485 0.00157 0.00103 -0.06853 -0.06733 1.95752 D37 -1.19357 -0.00122 -0.00065 0.03591 0.03439 -1.15919 D38 -1.87984 0.00163 -0.00077 0.05196 0.05206 -1.82778 Item Value Threshold Converged? Maximum Force 0.009338 0.000450 NO RMS Force 0.001842 0.000300 NO Maximum Displacement 0.091213 0.001800 NO RMS Displacement 0.025109 0.001200 NO Predicted change in Energy=-6.019409D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.496031 -1.420497 0.551748 2 1 0 1.336214 -2.423557 0.943454 3 6 0 2.716444 -1.095198 -0.040157 4 1 0 3.506004 -1.842263 -0.105567 5 6 0 2.923715 0.189031 -0.555795 6 1 0 3.874431 0.443542 -1.020311 7 6 0 1.905953 1.140175 -0.479969 8 1 0 2.069213 2.135780 -0.891673 9 6 0 0.675396 0.824782 0.118903 10 6 0 0.469025 -0.464908 0.640329 11 6 0 -0.822905 -0.824057 1.279803 12 1 0 -0.956823 -1.917417 1.367542 13 1 0 -0.880276 -0.419497 2.308566 14 6 0 -0.363923 1.905396 0.182257 15 1 0 -0.171680 2.590945 1.037790 16 1 0 -0.398976 2.491978 -0.760626 17 16 0 -2.206906 -0.110535 0.303918 18 8 0 -1.714180 1.485583 0.401448 19 8 0 -2.107693 -0.643035 -1.051237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088626 0.000000 3 C 1.394840 2.153384 0.000000 4 H 2.156372 2.479180 1.088939 0.000000 5 C 2.419816 3.404926 1.399317 2.160537 0.000000 6 H 3.406288 4.303391 2.160870 2.489457 1.088307 7 C 2.790970 3.879552 2.418103 3.405183 1.395085 8 H 3.880606 4.969158 3.403411 4.301994 2.152398 9 C 2.429418 3.415885 2.806688 3.895619 2.431940 10 C 1.405609 2.163379 2.431300 3.417119 2.807819 11 C 2.502653 2.708012 3.787190 4.657837 4.293359 12 H 2.632288 2.386220 4.018775 4.700268 4.816110 13 H 3.120135 3.285211 4.348501 5.204973 4.800543 14 C 3.828513 4.712719 4.306007 5.394823 3.781427 15 H 4.371403 5.237163 4.805298 5.872474 4.229678 16 H 4.541017 5.484274 4.805492 5.870571 4.047937 17 S 3.935627 4.279343 5.032626 5.983636 5.210769 18 O 4.332822 4.987991 5.146443 6.211436 4.909931 19 O 4.020054 4.359994 4.949650 5.817734 5.123755 6 7 8 9 10 6 H 0.000000 7 C 2.156890 0.000000 8 H 2.477707 1.089671 0.000000 9 C 3.417159 1.404418 2.163955 0.000000 10 C 3.896126 2.428193 3.416315 1.406333 0.000000 11 C 5.381664 3.794954 4.673359 2.512223 1.485597 12 H 5.883620 4.577953 5.539796 3.426790 2.161403 13 H 5.868006 4.239289 5.046826 2.960232 2.146087 14 C 4.641857 2.485245 2.669560 1.500642 2.553816 15 H 5.021767 2.953792 2.991923 2.163614 3.147494 16 H 4.746107 2.686789 2.497199 2.169652 3.385155 17 S 6.248460 4.369710 4.975998 3.035904 2.720177 18 O 5.860019 3.741866 4.050799 2.495309 2.937323 19 O 6.080083 4.428944 5.019344 3.356978 3.087491 11 12 13 14 15 11 C 0.000000 12 H 1.105019 0.000000 13 H 1.106938 1.770635 0.000000 14 C 2.977446 4.046026 3.192638 0.000000 15 H 3.484954 4.588084 3.343612 1.113046 0.000000 16 H 3.916524 4.927784 4.257732 1.111007 1.815423 17 S 1.837641 2.441070 2.423638 2.734112 3.461028 18 O 2.626845 3.617642 2.821671 1.430903 2.001515 19 O 2.667808 2.966318 3.583964 3.325169 4.309386 16 17 18 19 16 H 0.000000 17 S 3.342894 0.000000 18 O 2.023118 1.673286 0.000000 19 O 3.582245 1.459399 2.606945 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 1.637235 -1.431314 0.254576 2 1 0 1.544521 -2.500695 0.436052 3 6 0 2.861486 -0.902516 -0.154278 4 1 0 3.720612 -1.558308 -0.287043 5 6 0 2.983857 0.469574 -0.400211 6 1 0 3.937709 0.883251 -0.721849 7 6 0 1.878158 1.304973 -0.239591 8 1 0 1.976453 2.371213 -0.441715 9 6 0 0.642394 0.783713 0.177020 10 6 0 0.521008 -0.594768 0.427676 11 6 0 -0.774532 -1.171513 0.870331 12 1 0 -0.810830 -2.268206 0.739889 13 1 0 -0.944728 -0.979943 1.947199 14 6 0 -0.496004 1.746442 0.347695 15 1 0 -0.432210 2.265993 1.329972 16 1 0 -0.517274 2.500150 -0.468276 17 16 0 -2.144685 -0.393280 -0.075163 18 8 0 -1.813055 1.187305 0.362625 19 8 0 -1.897058 -0.643368 -1.491490 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0137363 0.7721064 0.6462980 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 343.9992690782 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\fht14\Labs\Year3\Transition States\Method3\rotatedA_productopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.003622 -0.000768 -0.000035 Ang= -0.42 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) = -0.774012512719E-01 A.U. after 16 cycles NFock= 15 Conv=0.71D-08 -V/T= 0.9978 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 0.000378433 -0.000360256 -0.000257403 2 1 0.000029933 0.000011777 0.000043842 3 6 -0.000315636 -0.000354319 0.000147927 4 1 0.000016235 0.000009193 0.000063737 5 6 -0.000209400 0.000443926 -0.000079925 6 1 0.000001308 0.000016607 -0.000001534 7 6 0.000597302 -0.000198098 -0.000267947 8 1 -0.000001700 -0.000017917 -0.000062354 9 6 0.000237090 -0.000156216 0.000110334 10 6 0.000374777 0.000026948 0.000531853 11 6 -0.001658239 0.000037619 -0.001282544 12 1 -0.000235649 0.000324296 -0.000046803 13 1 -0.000203082 0.000054956 -0.000214193 14 6 -0.000613024 0.000907258 0.000246108 15 1 0.000126485 -0.000161911 -0.000569535 16 1 0.000061646 -0.000000936 -0.000037018 17 16 0.002252685 -0.000408075 0.001006282 18 8 -0.000910946 -0.000114434 0.000571510 19 8 0.000071782 -0.000060418 0.000097664 ------------------------------------------------------------------- Cartesian Forces: Max 0.002252685 RMS 0.000522344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.006954647 RMS 0.001384808 Search for a local minimum. Step number 45 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 40 41 43 42 44 45 DE= -8.35D-05 DEPred=-6.02D-05 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 1.82D-01 DXNew= 2.8427D-01 5.4619D-01 Trust test= 1.39D+00 RLast= 1.82D-01 DXMaxT set to 2.84D-01 ITU= 1 0 -1 1 0 -1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 1 1 1 1 1 1 1 0 -1 0 -1 0 -1 1 1 ITU= 1 0 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00088 0.00915 0.00970 0.01202 0.01687 Eigenvalues --- 0.02110 0.02261 0.02334 0.02846 0.03016 Eigenvalues --- 0.03322 0.04248 0.05020 0.05656 0.06620 Eigenvalues --- 0.08031 0.08999 0.09372 0.10264 0.10939 Eigenvalues --- 0.11042 0.11141 0.11380 0.13274 0.14589 Eigenvalues --- 0.14788 0.15037 0.16608 0.18043 0.21125 Eigenvalues --- 0.21999 0.25082 0.26243 0.26341 0.26855 Eigenvalues --- 0.27493 0.27557 0.27845 0.28034 0.32403 Eigenvalues --- 0.38710 0.40041 0.43708 0.50055 0.57024 Eigenvalues --- 0.63382 0.64504 0.68444 0.71429 0.96992 Eigenvalues --- 3.55912 RFO step: Lambda=-9.57744854D-05 EMin= 8.84032867D-04 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.06748932 RMS(Int)= 0.00559803 Iteration 2 RMS(Cart)= 0.01178263 RMS(Int)= 0.00163038 Iteration 3 RMS(Cart)= 0.00010403 RMS(Int)= 0.00162861 Iteration 4 RMS(Cart)= 0.00000084 RMS(Int)= 0.00162861 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05720 0.00000 0.00016 0.00001 0.00017 2.05737 R2 2.63587 0.00005 -0.00152 0.00078 -0.00074 2.63512 R3 2.65622 0.00016 0.00229 -0.00052 0.00177 2.65798 R4 2.05780 0.00000 -0.00009 -0.00010 -0.00019 2.05761 R5 2.64433 0.00088 0.00095 -0.00068 0.00027 2.64459 R6 2.05660 0.00001 0.00013 -0.00010 0.00003 2.05663 R7 2.63633 -0.00006 -0.00170 0.00092 -0.00077 2.63556 R8 2.05918 0.00001 0.00033 -0.00019 0.00014 2.05932 R9 2.65397 0.00009 0.00313 -0.00120 0.00193 2.65590 R10 2.65759 -0.00079 -0.00084 0.00031 -0.00053 2.65706 R11 2.83580 -0.00051 0.00074 0.00488 0.00562 2.84142 R12 2.80737 0.00106 0.00061 0.00255 0.00316 2.81054 R13 2.08818 -0.00030 -0.00038 0.00112 0.00074 2.08893 R14 2.09181 -0.00017 0.00159 0.00060 0.00218 2.09400 R15 2.10335 -0.00016 0.00032 -0.00121 0.00259 2.10594 R16 2.09950 0.00003 0.00270 -0.00174 0.00095 2.10045 R17 2.70401 -0.00145 -0.00304 0.00072 -0.00301 2.70101 R18 3.78232 0.00019 -0.01155 -0.00385 -0.01685 3.76546 R19 3.16205 -0.00030 0.00744 -0.00881 -0.00137 3.16069 R20 2.75786 -0.00006 0.00246 0.00007 0.00253 2.76039 A1 2.08981 0.00029 -0.00030 -0.00057 -0.00087 2.08894 A2 2.09032 0.00031 -0.00098 -0.00003 -0.00101 2.08931 A3 2.10305 -0.00060 0.00130 0.00059 0.00188 2.10493 A4 2.09427 -0.00013 0.00088 -0.00022 0.00066 2.09493 A5 2.09440 0.00024 -0.00123 0.00014 -0.00110 2.09330 A6 2.09450 -0.00011 0.00035 0.00010 0.00045 2.09494 A7 2.09590 -0.00006 0.00001 0.00018 0.00019 2.09609 A8 2.09165 0.00015 -0.00017 -0.00026 -0.00043 2.09121 A9 2.09562 -0.00009 0.00016 0.00009 0.00024 2.09586 A10 2.08643 0.00040 -0.00119 0.00029 -0.00090 2.08554 A11 2.10515 -0.00085 0.00255 -0.00064 0.00191 2.10707 A12 2.09160 0.00044 -0.00137 0.00035 -0.00102 2.09058 A13 2.08590 0.00087 -0.00319 0.00167 -0.00154 2.08436 A14 2.05232 0.00362 -0.00990 -0.00244 -0.01237 2.03995 A15 2.14491 -0.00448 0.01324 0.00077 0.01397 2.15888 A16 2.08618 0.00018 0.00073 -0.00148 -0.00075 2.08543 A17 2.09229 0.00213 -0.00918 -0.00070 -0.00989 2.08240 A18 2.10472 -0.00232 0.00845 0.00219 0.01063 2.11535 A19 1.95927 0.00046 -0.00375 0.00112 -0.00265 1.95662 A20 1.93560 0.00026 -0.00736 0.00091 -0.00648 1.92912 A21 1.85620 -0.00007 0.00074 -0.00252 -0.00182 1.85438 A22 1.93516 0.00189 0.00879 -0.00569 0.00247 1.93763 A23 1.94574 0.00093 -0.01033 -0.00019 -0.01094 1.93480 A24 2.03616 -0.00695 0.00469 -0.00349 0.00191 2.03806 A25 1.90984 -0.00029 -0.00632 0.00946 0.00512 1.91496 A26 1.82878 0.00359 0.00913 0.00355 0.01344 1.84222 A27 1.96292 0.00016 -0.01001 0.00401 -0.00600 1.95692 A28 2.15173 -0.00286 -0.01333 0.00430 -0.00209 2.14964 A29 2.45319 -0.00367 0.06396 0.03228 0.09656 2.54975 D1 -0.00405 -0.00021 0.00223 -0.00139 0.00082 -0.00323 D2 3.13200 -0.00043 0.00198 0.00031 0.00228 3.13428 D3 -3.14023 0.00002 -0.00189 0.00090 -0.00098 -3.14122 D4 -0.00418 -0.00020 -0.00214 0.00260 0.00047 -0.00371 D5 -3.12890 0.00007 0.00432 -0.00307 0.00126 -3.12764 D6 0.01090 -0.00080 0.00434 0.00292 0.00721 0.01811 D7 0.00728 -0.00016 0.00844 -0.00536 0.00307 0.01035 D8 -3.13611 -0.00103 0.00846 0.00063 0.00902 -3.12708 D9 -3.13872 0.00018 -0.00106 -0.00175 -0.00282 -3.14155 D10 -0.00359 0.00020 -0.00197 -0.00049 -0.00244 -0.00603 D11 -0.00267 -0.00004 -0.00131 -0.00005 -0.00137 -0.00404 D12 3.13246 -0.00003 -0.00221 0.00121 -0.00099 3.13147 D13 -3.13133 -0.00006 0.00027 0.00083 0.00105 -3.13028 D14 0.00826 0.00017 -0.00027 0.00118 0.00088 0.00914 D15 0.00380 -0.00005 -0.00064 0.00209 0.00143 0.00523 D16 -3.13979 0.00019 -0.00118 0.00244 0.00126 -3.13854 D17 -0.00511 -0.00053 0.00659 -0.00394 0.00266 -0.00245 D18 3.12579 -0.00016 0.01823 -0.00340 0.01468 3.14047 D19 3.13447 -0.00030 0.00605 -0.00360 0.00249 3.13696 D20 -0.01781 0.00007 0.01768 -0.00305 0.01451 -0.00330 D21 -0.00264 0.00052 -0.01060 0.00599 -0.00459 -0.00723 D22 3.14077 0.00139 -0.01060 -0.00004 -0.01064 3.13012 D23 -3.13295 0.00008 -0.02264 0.00543 -0.01730 3.13293 D24 0.01045 0.00095 -0.02264 -0.00060 -0.02335 -0.01290 D25 -1.41691 -0.00007 0.10279 0.03265 0.13387 -1.28304 D26 0.71559 0.00155 0.09370 0.04063 0.13453 0.85012 D27 2.81510 0.00193 0.10115 0.04264 0.14514 2.96025 D28 1.71360 0.00035 0.11467 0.03323 0.14634 1.85995 D29 -2.43708 0.00197 0.10558 0.04121 0.14700 -2.29008 D30 -0.33757 0.00235 0.11303 0.04321 0.15762 -0.17995 D31 -0.29499 0.00028 -0.03935 -0.01435 -0.05371 -0.34870 D32 1.77867 0.00067 -0.04591 -0.01618 -0.06207 1.71660 D33 2.84478 -0.00060 -0.03934 -0.00830 -0.04766 2.79712 D34 -1.36474 -0.00021 -0.04590 -0.01013 -0.05602 -1.42076 D35 -0.20322 0.00170 -0.13146 -0.06642 -0.19605 -0.39928 D36 1.95752 0.00116 -0.13466 -0.06617 -0.19845 1.75907 D37 -1.15919 -0.00080 0.06878 0.04672 0.10700 -1.05218 D38 -1.82778 0.00107 0.10412 0.05627 0.16889 -1.65889 Item Value Threshold Converged? Maximum Force 0.006955 0.000450 NO RMS Force 0.001385 0.000300 NO Maximum Displacement 0.249772 0.001800 NO RMS Displacement 0.073707 0.001200 NO Predicted change in Energy=-7.244755D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.507628 -1.424758 0.548242 2 1 0 1.348691 -2.431157 0.931912 3 6 0 2.735141 -1.088770 -0.021672 4 1 0 3.530528 -1.830158 -0.078907 5 6 0 2.942140 0.200752 -0.524434 6 1 0 3.899138 0.465774 -0.969814 7 6 0 1.916176 1.143271 -0.459771 8 1 0 2.079566 2.142617 -0.862455 9 6 0 0.676269 0.816683 0.115759 10 6 0 0.471701 -0.476675 0.627978 11 6 0 -0.819567 -0.860371 1.258360 12 1 0 -0.957463 -1.956690 1.290049 13 1 0 -0.857203 -0.512628 2.309802 14 6 0 -0.367437 1.898756 0.141394 15 1 0 -0.122754 2.672072 0.905617 16 1 0 -0.466655 2.376589 -0.857250 17 16 0 -2.255251 -0.060575 0.371975 18 8 0 -1.691238 1.507753 0.512341 19 8 0 -2.220344 -0.536237 -1.008705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088716 0.000000 3 C 1.394446 2.152573 0.000000 4 H 2.156337 2.478581 1.088840 0.000000 5 C 2.418831 3.403964 1.399459 2.160855 0.000000 6 H 3.405573 4.302737 2.161127 2.490160 1.088321 7 C 2.788866 3.877545 2.417569 3.404772 1.394678 8 H 3.878575 4.967226 3.402727 4.301416 2.151541 9 C 2.429455 3.415658 2.808663 3.897493 2.433801 10 C 1.406543 2.163675 2.433078 3.418775 2.808920 11 C 2.497726 2.697273 3.785049 4.653181 4.295903 12 H 2.628669 2.381539 4.013630 4.693837 4.811841 13 H 3.086665 3.231920 4.321186 5.166624 4.793414 14 C 3.837595 4.724210 4.310208 5.398839 3.778868 15 H 4.423785 5.311194 4.813664 5.880972 4.188800 16 H 4.508152 5.441599 4.791492 5.854913 4.057698 17 S 4.006410 4.349895 5.110397 6.067121 5.280599 18 O 4.339775 4.993217 5.159451 6.225597 4.924566 19 O 4.136584 4.482714 5.082948 5.967519 5.237262 6 7 8 9 10 6 H 0.000000 7 C 2.156683 0.000000 8 H 2.476725 1.089744 0.000000 9 C 3.418842 1.405441 2.164312 0.000000 10 C 3.897239 2.427742 3.415744 1.406055 0.000000 11 C 5.384198 3.801426 4.681961 2.521026 1.487272 12 H 5.878935 4.574869 5.537249 3.426315 2.161317 13 H 5.859687 4.254900 5.073279 2.988717 2.143785 14 C 4.635933 2.479324 2.656126 1.503617 2.565850 15 H 4.955865 2.891150 2.873433 2.169051 3.216375 16 H 4.766972 2.712369 2.556953 2.164793 3.350750 17 S 6.320913 4.420617 5.016823 3.070674 2.770369 18 O 5.876632 3.753836 4.063506 2.497988 2.937623 19 O 6.201096 4.498097 5.068222 3.388979 3.151093 11 12 13 14 15 11 C 0.000000 12 H 1.105412 0.000000 13 H 1.108094 1.770668 0.000000 14 C 3.010783 4.065956 3.279731 0.000000 15 H 3.617752 4.719106 3.557171 1.114417 0.000000 16 H 3.883073 4.860976 4.304686 1.111512 1.820241 17 S 1.867228 2.474341 2.431885 2.730565 3.507090 18 O 2.631418 3.625688 2.829915 1.429312 1.992598 19 O 2.684552 2.982754 3.587646 3.268820 4.284596 16 17 18 19 16 H 0.000000 17 S 3.263409 0.000000 18 O 2.032304 1.672563 0.000000 19 O 3.403369 1.460737 2.602197 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 1.671517 -1.438174 0.212583 2 1 0 1.585888 -2.512148 0.369270 3 6 0 2.898814 -0.890086 -0.158661 4 1 0 3.766791 -1.534705 -0.287715 5 6 0 3.012705 0.488629 -0.369987 6 1 0 3.969304 0.919152 -0.659835 7 6 0 1.895192 1.308591 -0.215227 8 1 0 1.987397 2.380033 -0.391447 9 6 0 0.654228 0.767463 0.162201 10 6 0 0.542413 -0.616763 0.382208 11 6 0 -0.747933 -1.229250 0.796748 12 1 0 -0.776841 -2.315562 0.594201 13 1 0 -0.900316 -1.113197 1.888162 14 6 0 -0.491954 1.730096 0.305265 15 1 0 -0.385220 2.344218 1.229054 16 1 0 -0.562411 2.396139 -0.581798 17 16 0 -2.185115 -0.383577 -0.043420 18 8 0 -1.794083 1.161999 0.462301 19 8 0 -1.997499 -0.555716 -1.481794 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0467774 0.7546268 0.6325898 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 343.2246416685 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\fht14\Labs\Year3\Transition States\Method3\rotatedA_productopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999914 -0.012273 -0.004505 0.000494 Ang= -1.50 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) = -0.769822357061E-01 A.U. after 17 cycles NFock= 16 Conv=0.68D-08 -V/T= 0.9978 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 0.000432067 -0.000194932 -0.000158404 2 1 0.000013196 0.000028440 0.000024548 3 6 -0.000388475 -0.000252110 0.000231113 4 1 0.000005248 0.000013873 0.000040273 5 6 -0.000209779 0.000457255 -0.000122746 6 1 -0.000036227 -0.000004685 -0.000004785 7 6 0.000460960 -0.000219234 -0.000155822 8 1 0.000013920 -0.000030901 -0.000037104 9 6 -0.000295491 0.000100392 0.000365386 10 6 -0.003104488 0.000457047 -0.000017820 11 6 -0.007496416 0.004061086 -0.002917671 12 1 -0.001139211 0.001816272 -0.001219682 13 1 -0.000099747 -0.000147406 -0.000999532 14 6 0.000091774 -0.000702972 0.000038798 15 1 -0.000135292 -0.000669903 -0.001075983 16 1 0.000001472 0.000160451 0.000204748 17 16 0.014365842 -0.006105639 0.003206150 18 8 -0.001682984 0.000908357 0.001409570 19 8 -0.000796370 0.000324610 0.001188961 ------------------------------------------------------------------- Cartesian Forces: Max 0.014365842 RMS 0.002524971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.047729298 RMS 0.008940034 Search for a local minimum. Step number 46 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 40 41 43 42 44 46 45 DE= 4.19D-04 DEPred=-7.24D-06 R=-5.78D+01 Trust test=-5.78D+01 RLast= 5.17D-01 DXMaxT set to 1.42D-01 ITU= -1 1 0 -1 1 0 -1 1 1 1 1 0 -1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 1 1 1 1 1 1 1 0 -1 0 -1 0 -1 1 ITU= 1 1 0 -1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.69020. Iteration 1 RMS(Cart)= 0.05528942 RMS(Int)= 0.00269852 Iteration 2 RMS(Cart)= 0.00539931 RMS(Int)= 0.00028233 Iteration 3 RMS(Cart)= 0.00003171 RMS(Int)= 0.00028172 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00028172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05737 -0.00002 -0.00012 0.00000 -0.00012 2.05726 R2 2.63512 0.00206 0.00051 0.00000 0.00051 2.63564 R3 2.65798 -0.00086 -0.00122 0.00000 -0.00122 2.65676 R4 2.05761 -0.00001 0.00013 0.00000 0.00013 2.05774 R5 2.64459 0.00377 -0.00019 0.00000 -0.00018 2.64441 R6 2.05663 -0.00003 -0.00002 0.00000 -0.00002 2.05661 R7 2.63556 0.00072 0.00053 0.00000 0.00053 2.63609 R8 2.05932 -0.00001 -0.00010 0.00000 -0.00010 2.05922 R9 2.65590 -0.00216 -0.00133 0.00000 -0.00133 2.65456 R10 2.65706 -0.00921 0.00036 0.00000 0.00036 2.65742 R11 2.84142 -0.01252 -0.00388 0.00000 -0.00388 2.83754 R12 2.81054 0.00393 -0.00218 0.00000 -0.00218 2.80835 R13 2.08893 -0.00169 -0.00051 0.00000 -0.00051 2.08841 R14 2.09400 -0.00099 -0.00151 0.00000 -0.00151 2.09249 R15 2.10594 -0.00035 -0.00179 0.00000 -0.00241 2.10353 R16 2.10045 -0.00012 -0.00066 0.00000 -0.00066 2.09979 R17 2.70101 -0.01317 0.00207 0.00000 0.00217 2.70318 R18 3.76546 0.00310 0.01163 0.00000 0.01191 3.77737 R19 3.16069 0.00048 0.00094 0.00000 0.00094 3.16163 R20 2.76039 -0.00125 -0.00175 0.00000 -0.00175 2.75865 A1 2.08894 0.00171 0.00060 0.00000 0.00060 2.08954 A2 2.08931 0.00171 0.00070 0.00000 0.00070 2.09001 A3 2.10493 -0.00342 -0.00130 0.00000 -0.00130 2.10363 A4 2.09493 -0.00069 -0.00045 0.00000 -0.00045 2.09448 A5 2.09330 0.00136 0.00076 0.00000 0.00076 2.09406 A6 2.09494 -0.00068 -0.00031 0.00000 -0.00031 2.09464 A7 2.09609 0.00002 -0.00013 0.00000 -0.00013 2.09596 A8 2.09121 -0.00002 0.00030 0.00000 0.00030 2.09151 A9 2.09586 0.00000 -0.00017 0.00000 -0.00017 2.09569 A10 2.08554 0.00302 0.00062 0.00000 0.00062 2.08616 A11 2.10707 -0.00610 -0.00132 0.00000 -0.00132 2.10575 A12 2.09058 0.00308 0.00070 0.00000 0.00070 2.09128 A13 2.08436 0.00829 0.00107 0.00000 0.00107 2.08543 A14 2.03995 0.02474 0.00854 0.00000 0.00855 2.04849 A15 2.15888 -0.03303 -0.00964 0.00000 -0.00964 2.14924 A16 2.08543 -0.00011 0.00051 0.00000 0.00051 2.08595 A17 2.08240 0.01403 0.00682 0.00000 0.00683 2.08922 A18 2.11535 -0.01392 -0.00733 0.00000 -0.00733 2.10801 A19 1.95662 0.00160 0.00183 0.00000 0.00183 1.95845 A20 1.92912 0.00026 0.00447 0.00000 0.00447 1.93360 A21 1.85438 0.00029 0.00126 0.00000 0.00126 1.85564 A22 1.93763 0.01266 -0.00171 0.00000 -0.00171 1.93593 A23 1.93480 0.00760 0.00755 0.00000 0.00761 1.94241 A24 2.03806 -0.04773 -0.00132 0.00000 -0.00147 2.03660 A25 1.91496 -0.00162 -0.00354 0.00000 -0.00379 1.91118 A26 1.84222 0.02063 -0.00928 0.00000 -0.00937 1.83285 A27 1.95692 0.00100 0.00414 0.00000 0.00414 1.96106 A28 2.14964 -0.01608 0.00144 0.00000 0.00031 2.14995 A29 2.54975 -0.02144 -0.06664 0.00000 -0.06673 2.48301 D1 -0.00323 -0.00061 -0.00057 0.00000 -0.00057 -0.00379 D2 3.13428 -0.00145 -0.00157 0.00000 -0.00157 3.13271 D3 -3.14122 0.00014 0.00068 0.00000 0.00068 -3.14054 D4 -0.00371 -0.00069 -0.00032 0.00000 -0.00033 -0.00404 D5 -3.12764 0.00023 -0.00087 0.00000 -0.00087 -3.12851 D6 0.01811 -0.00235 -0.00498 0.00000 -0.00497 0.01314 D7 0.01035 -0.00052 -0.00212 0.00000 -0.00212 0.00823 D8 -3.12708 -0.00310 -0.00623 0.00000 -0.00622 -3.13330 D9 -3.14155 0.00067 0.00195 0.00000 0.00195 -3.13960 D10 -0.00603 0.00061 0.00169 0.00000 0.00168 -0.00435 D11 -0.00404 -0.00017 0.00095 0.00000 0.00095 -0.00310 D12 3.13147 -0.00022 0.00068 0.00000 0.00068 3.13215 D13 -3.13028 -0.00007 -0.00072 0.00000 -0.00072 -3.13100 D14 0.00914 0.00065 -0.00061 0.00000 -0.00060 0.00853 D15 0.00523 -0.00012 -0.00099 0.00000 -0.00098 0.00425 D16 -3.13854 0.00060 -0.00087 0.00000 -0.00087 -3.13940 D17 -0.00245 -0.00186 -0.00184 0.00000 -0.00184 -0.00429 D18 3.14047 0.00015 -0.01014 0.00000 -0.01011 3.13036 D19 3.13696 -0.00114 -0.00172 0.00000 -0.00172 3.13524 D20 -0.00330 0.00087 -0.01002 0.00000 -0.01000 -0.01330 D21 -0.00723 0.00175 0.00317 0.00000 0.00317 -0.00406 D22 3.13012 0.00445 0.00735 0.00000 0.00735 3.13747 D23 3.13293 -0.00035 0.01194 0.00000 0.01196 -3.13829 D24 -0.01290 0.00234 0.01612 0.00000 0.01614 0.00324 D25 -1.28304 -0.00330 -0.09240 0.00000 -0.09215 -1.37519 D26 0.85012 0.00867 -0.09285 0.00000 -0.09288 0.75724 D27 2.96025 0.00703 -0.10018 0.00000 -0.10039 2.85986 D28 1.85995 -0.00124 -0.10100 0.00000 -0.10076 1.75918 D29 -2.29008 0.01074 -0.10146 0.00000 -0.10149 -2.39157 D30 -0.17995 0.00910 -0.10879 0.00000 -0.10900 -0.28895 D31 -0.34870 -0.00015 0.03707 0.00000 0.03707 -0.31163 D32 1.71660 0.00142 0.04284 0.00000 0.04284 1.75944 D33 2.79712 -0.00281 0.03289 0.00000 0.03290 2.83002 D34 -1.42076 -0.00124 0.03867 0.00000 0.03866 -1.38210 D35 -0.39928 0.01104 0.13532 0.00000 0.13511 -0.26417 D36 1.75907 0.00530 0.13697 0.00000 0.13666 1.89573 D37 -1.05218 -0.00569 -0.07385 0.00000 -0.07232 -1.12450 D38 -1.65889 0.00395 -0.11657 0.00000 -0.11810 -1.77699 Item Value Threshold Converged? Maximum Force 0.047729 0.000450 NO RMS Force 0.008940 0.000300 NO Maximum Displacement 0.175763 0.001800 NO RMS Displacement 0.052165 0.001200 NO Predicted change in Energy=-3.160776D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.498395 -1.421693 0.550455 2 1 0 1.338565 -2.425766 0.939632 3 6 0 2.720979 -1.093516 -0.035061 4 1 0 3.512034 -1.839139 -0.098307 5 6 0 2.928540 0.192328 -0.546661 6 1 0 3.881189 0.449758 -1.005586 7 6 0 1.908624 1.141209 -0.473815 8 1 0 2.072202 2.137950 -0.882695 9 6 0 0.675202 0.822786 0.118263 10 6 0 0.469030 -0.468013 0.636781 11 6 0 -0.822661 -0.834306 1.273888 12 1 0 -0.958240 -1.928843 1.344195 13 1 0 -0.873440 -0.447278 2.310100 14 6 0 -0.365167 1.904269 0.170411 15 1 0 -0.155542 2.617850 0.998627 16 1 0 -0.420089 2.458022 -0.791371 17 16 0 -2.217271 -0.098526 0.324063 18 8 0 -1.708417 1.491237 0.437447 19 8 0 -2.134866 -0.612084 -1.039946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088654 0.000000 3 C 1.394718 2.153133 0.000000 4 H 2.156361 2.478995 1.088908 0.000000 5 C 2.419512 3.404630 1.399362 2.160635 0.000000 6 H 3.406068 4.303190 2.160950 2.489675 1.088312 7 C 2.790320 3.878932 2.417938 3.405056 1.394959 8 H 3.879978 4.968561 3.403200 4.301816 2.152133 9 C 2.429429 3.415814 2.807299 3.896199 2.432516 10 C 1.405898 2.163471 2.431851 3.417633 2.808162 11 C 2.501135 2.704693 3.786544 4.656413 4.294168 12 H 2.631023 2.384515 4.017060 4.698107 4.814744 13 H 3.109894 3.268878 4.340190 5.193273 4.798461 14 C 3.831360 4.716312 4.307346 5.396110 3.780666 15 H 4.387969 5.260598 4.808027 5.875298 4.216946 16 H 4.531365 5.471802 4.801223 5.865793 4.050502 17 S 3.950721 4.294058 5.050276 6.002754 5.227056 18 O 4.333772 4.987905 5.150122 6.215428 4.914977 19 O 4.047892 4.390090 4.982048 5.854897 5.150581 6 7 8 9 10 6 H 0.000000 7 C 2.156826 0.000000 8 H 2.477403 1.089694 0.000000 9 C 3.417680 1.404734 2.164066 0.000000 10 C 3.896472 2.428055 3.416139 1.406247 0.000000 11 C 5.382473 3.796978 4.676044 2.514958 1.486116 12 H 5.882116 4.577039 5.539081 3.426734 2.161379 13 H 5.865573 4.244214 5.055111 2.969091 2.145379 14 C 4.640055 2.483427 2.665409 1.501563 2.557559 15 H 5.001268 2.934166 2.955083 2.165047 3.169160 16 H 4.751842 2.694019 2.514419 2.168201 3.375179 17 S 6.265763 4.381388 4.985746 3.042625 2.729565 18 O 5.866064 3.746451 4.056364 2.496066 2.935928 19 O 6.109141 4.443461 5.028601 3.361069 3.100395 11 12 13 14 15 11 C 0.000000 12 H 1.105141 0.000000 13 H 1.107297 1.770649 0.000000 14 C 2.987767 4.052438 3.219686 0.000000 15 H 3.526783 4.629920 3.410330 1.113140 0.000000 16 H 3.907273 4.908649 4.273806 1.111163 1.816486 17 S 1.840781 2.444563 2.423190 2.732231 3.476271 18 O 2.625328 3.616892 2.821676 1.430462 1.998899 19 O 2.669287 2.966890 3.583457 3.305878 4.301857 16 17 18 19 16 H 0.000000 17 S 3.318131 0.000000 18 O 2.025945 1.673062 0.000000 19 O 3.525308 1.459813 2.605477 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 1.645022 -1.433326 0.242897 2 1 0 1.553789 -2.504054 0.417203 3 6 0 2.870628 -0.899417 -0.154684 4 1 0 3.732102 -1.552346 -0.286087 5 6 0 2.991303 0.474634 -0.390552 6 1 0 3.946343 0.892865 -0.702649 7 6 0 1.882438 1.306014 -0.232009 8 1 0 1.979561 2.373780 -0.426627 9 6 0 0.644649 0.779472 0.172850 10 6 0 0.525314 -0.600679 0.414663 11 6 0 -0.769069 -1.187545 0.849062 12 1 0 -0.803817 -2.281580 0.696695 13 1 0 -0.933736 -1.018668 1.930945 14 6 0 -0.495705 1.742868 0.334565 15 1 0 -0.417761 2.292696 1.299290 16 1 0 -0.531798 2.469940 -0.504927 17 16 0 -2.153293 -0.391683 -0.066908 18 8 0 -1.809238 1.179516 0.393631 19 8 0 -1.920696 -0.616745 -1.490390 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0231206 0.7681449 0.6431100 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 343.8505531853 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\rotatedA_productopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.003570 -0.001056 0.000120 Ang= -0.43 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 0.008691 0.003447 -0.000367 Ang= 1.07 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) = -0.774304170586E-01 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 0.9978 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 0.000387555 -0.000293545 -0.000219171 2 1 0.000026429 0.000016006 0.000038935 3 6 -0.000331456 -0.000320860 0.000166807 4 1 0.000013051 0.000009318 0.000055427 5 6 -0.000215651 0.000442827 -0.000085115 6 1 -0.000007180 0.000011003 -0.000004451 7 6 0.000554664 -0.000207067 -0.000227537 8 1 -0.000000013 -0.000019612 -0.000054530 9 6 0.000068469 -0.000096744 0.000196082 10 6 -0.000258893 0.000112312 0.000397103 11 6 -0.002387577 0.000614946 -0.001428002 12 1 -0.000324722 0.000506548 -0.000232350 13 1 -0.000143937 0.000010073 -0.000311641 14 6 -0.000426840 0.000401290 0.000094056 15 1 0.000062542 -0.000220855 -0.000620952 16 1 0.000050425 0.000036868 0.000022516 17 16 0.004019910 -0.001331522 0.001214057 18 8 -0.000964715 0.000309984 0.000763603 19 8 -0.000122060 0.000019028 0.000235162 ------------------------------------------------------------------- Cartesian Forces: Max 0.004019910 RMS 0.000749385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012447236 RMS 0.002378298 Search for a local minimum. Step number 47 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 40 43 42 44 46 45 47 ITU= 0 -1 1 0 -1 1 0 -1 1 1 1 1 0 -1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 -1 0 -1 0 -1 ITU= 1 1 1 0 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00117 0.00915 0.00968 0.01200 0.01669 Eigenvalues --- 0.02085 0.02255 0.02337 0.02840 0.03016 Eigenvalues --- 0.03252 0.04195 0.04998 0.05652 0.06607 Eigenvalues --- 0.08002 0.08693 0.09426 0.10260 0.10938 Eigenvalues --- 0.11037 0.11140 0.11294 0.13293 0.14201 Eigenvalues --- 0.14788 0.15032 0.16613 0.17726 0.20931 Eigenvalues --- 0.21574 0.24889 0.26243 0.26338 0.26809 Eigenvalues --- 0.27460 0.27530 0.27825 0.28034 0.32466 Eigenvalues --- 0.38596 0.40032 0.43667 0.49733 0.54965 Eigenvalues --- 0.63478 0.64553 0.67326 0.71156 0.94068 Eigenvalues --- 5.63842 RFO step: Lambda=-1.80949080D-04 EMin= 1.17065167D-03 Quartic linear search produced a step of -0.01378. Iteration 1 RMS(Cart)= 0.02712437 RMS(Int)= 0.00090074 Iteration 2 RMS(Cart)= 0.00187766 RMS(Int)= 0.00022048 Iteration 3 RMS(Cart)= 0.00000242 RMS(Int)= 0.00022047 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05726 0.00000 0.00000 0.00001 0.00001 2.05727 R2 2.63564 0.00030 0.00000 -0.00118 -0.00118 2.63446 R3 2.65676 0.00000 -0.00001 0.00151 0.00150 2.65826 R4 2.05774 0.00000 0.00000 -0.00005 -0.00004 2.05769 R5 2.64441 0.00123 0.00000 0.00106 0.00106 2.64547 R6 2.05661 0.00000 0.00000 0.00010 0.00010 2.05671 R7 2.63609 0.00001 0.00000 -0.00126 -0.00126 2.63483 R8 2.05922 0.00000 0.00000 0.00016 0.00015 2.05938 R9 2.65456 -0.00024 -0.00001 0.00193 0.00192 2.65648 R10 2.65742 -0.00195 0.00000 -0.00009 -0.00009 2.65734 R11 2.83754 -0.00232 -0.00002 0.00296 0.00293 2.84048 R12 2.80835 0.00136 -0.00001 0.00192 0.00190 2.81026 R13 2.08841 -0.00048 0.00000 -0.00013 -0.00013 2.08828 R14 2.09249 -0.00028 -0.00001 0.00130 0.00129 2.09378 R15 2.10353 -0.00012 0.00000 -0.00190 -0.00142 2.10211 R16 2.09979 0.00000 0.00000 0.00102 0.00101 2.10081 R17 2.70318 -0.00315 0.00001 -0.00091 -0.00098 2.70221 R18 3.77737 0.00053 0.00007 -0.00353 -0.00367 3.77370 R19 3.16163 -0.00004 0.00001 0.00341 0.00342 3.16505 R20 2.75865 -0.00023 -0.00001 0.00170 0.00169 2.76033 A1 2.08954 0.00046 0.00000 0.00025 0.00025 2.08979 A2 2.09001 0.00049 0.00000 -0.00046 -0.00046 2.08955 A3 2.10363 -0.00095 -0.00001 0.00022 0.00022 2.10385 A4 2.09448 -0.00020 0.00000 0.00059 0.00059 2.09506 A5 2.09406 0.00039 0.00000 -0.00050 -0.00050 2.09357 A6 2.09464 -0.00018 0.00000 -0.00009 -0.00009 2.09455 A7 2.09596 -0.00004 0.00000 -0.00034 -0.00034 2.09562 A8 2.09151 0.00011 0.00000 0.00021 0.00021 2.09173 A9 2.09569 -0.00007 0.00000 0.00013 0.00013 2.09582 A10 2.08616 0.00075 0.00000 -0.00024 -0.00024 2.08592 A11 2.10575 -0.00154 -0.00001 0.00111 0.00111 2.10685 A12 2.09128 0.00079 0.00000 -0.00087 -0.00087 2.09041 A13 2.08543 0.00189 0.00001 -0.00186 -0.00186 2.08357 A14 2.04849 0.00635 0.00005 -0.00419 -0.00415 2.04434 A15 2.14924 -0.00824 -0.00006 0.00611 0.00603 2.15528 A16 2.08595 0.00010 0.00000 0.00081 0.00082 2.08676 A17 2.08922 0.00363 0.00004 -0.00475 -0.00471 2.08451 A18 2.10801 -0.00373 -0.00005 0.00394 0.00389 2.11190 A19 1.95845 0.00054 0.00001 -0.00143 -0.00143 1.95702 A20 1.93360 0.00020 0.00003 -0.00417 -0.00414 1.92945 A21 1.85564 0.00001 0.00001 -0.00061 -0.00061 1.85503 A22 1.93593 0.00335 -0.00001 0.00459 0.00458 1.94051 A23 1.94241 0.00196 0.00005 -0.00589 -0.00589 1.93652 A24 2.03660 -0.01245 -0.00001 -0.00164 -0.00153 2.03507 A25 1.91118 -0.00058 -0.00002 -0.00169 -0.00151 1.90967 A26 1.83285 0.00584 -0.00006 0.00590 0.00592 1.83877 A27 1.96106 0.00027 0.00003 -0.00607 -0.00605 1.95501 A28 2.14995 -0.00499 0.00002 -0.01099 -0.00997 2.13998 A29 2.48301 -0.00612 -0.00041 0.03061 0.03009 2.51310 D1 -0.00379 -0.00025 0.00000 0.00036 0.00035 -0.00344 D2 3.13271 -0.00055 -0.00001 0.00096 0.00095 3.13366 D3 -3.14054 0.00004 0.00000 -0.00205 -0.00204 3.14061 D4 -0.00404 -0.00026 0.00000 -0.00144 -0.00144 -0.00548 D5 -3.12851 0.00008 -0.00001 -0.00104 -0.00104 -3.12955 D6 0.01314 -0.00097 -0.00003 -0.00452 -0.00455 0.00859 D7 0.00823 -0.00021 -0.00001 0.00137 0.00135 0.00959 D8 -3.13330 -0.00127 -0.00004 -0.00212 -0.00215 -3.13545 D9 -3.13960 0.00024 0.00001 0.00111 0.00112 -3.13848 D10 -0.00435 0.00025 0.00001 0.00088 0.00089 -0.00346 D11 -0.00310 -0.00006 0.00001 0.00171 0.00172 -0.00138 D12 3.13215 -0.00005 0.00000 0.00148 0.00149 3.13364 D13 -3.13100 -0.00007 0.00000 0.00092 0.00090 -3.13010 D14 0.00853 0.00022 0.00000 -0.00023 -0.00024 0.00829 D15 0.00425 -0.00006 -0.00001 0.00068 0.00067 0.00492 D16 -3.13940 0.00023 -0.00001 -0.00047 -0.00048 -3.13988 D17 -0.00429 -0.00069 -0.00001 0.00016 0.00016 -0.00413 D18 3.13036 -0.00011 -0.00006 0.00868 0.00860 3.13896 D19 3.13524 -0.00040 -0.00001 -0.00099 -0.00099 3.13425 D20 -0.01330 0.00018 -0.00006 0.00753 0.00745 -0.00585 D21 -0.00406 0.00067 0.00002 -0.00072 -0.00070 -0.00476 D22 3.13747 0.00174 0.00005 0.00280 0.00286 3.14033 D23 -3.13829 0.00000 0.00007 -0.00971 -0.00966 3.13523 D24 0.00324 0.00107 0.00010 -0.00619 -0.00610 -0.00286 D25 -1.37519 -0.00052 -0.00057 0.05334 0.05257 -1.32263 D26 0.75724 0.00244 -0.00057 0.05029 0.04973 0.80697 D27 2.85986 0.00259 -0.00062 0.05222 0.05177 2.91163 D28 1.75918 0.00012 -0.00063 0.06216 0.06135 1.82053 D29 -2.39157 0.00309 -0.00063 0.05911 0.05851 -2.33306 D30 -0.28895 0.00324 -0.00067 0.06104 0.06055 -0.22840 D31 -0.31163 0.00020 0.00023 -0.02377 -0.02354 -0.33518 D32 1.75944 0.00070 0.00026 -0.02828 -0.02801 1.73142 D33 2.83002 -0.00087 0.00020 -0.02730 -0.02710 2.80292 D34 -1.38210 -0.00037 0.00024 -0.03181 -0.03157 -1.41367 D35 -0.26417 0.00257 0.00084 -0.07317 -0.07216 -0.33633 D36 1.89573 0.00150 0.00085 -0.07728 -0.07619 1.81954 D37 -1.12450 -0.00179 -0.00048 0.03560 0.03398 -1.09053 D38 -1.77699 0.00159 -0.00070 0.06811 0.06856 -1.70843 Item Value Threshold Converged? Maximum Force 0.012447 0.000450 NO RMS Force 0.002378 0.000300 NO Maximum Displacement 0.101454 0.001800 NO RMS Displacement 0.027748 0.001200 NO Predicted change in Energy=-9.399684D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.500767 -1.422765 0.551128 2 1 0 1.340818 -2.427346 0.938954 3 6 0 2.724905 -1.091950 -0.028141 4 1 0 3.517956 -1.835635 -0.088737 5 6 0 2.932187 0.195678 -0.536888 6 1 0 3.886110 0.455138 -0.992134 7 6 0 1.911090 1.142461 -0.466093 8 1 0 2.074602 2.139899 -0.873515 9 6 0 0.674521 0.822291 0.120869 10 6 0 0.469374 -0.469976 0.636005 11 6 0 -0.823881 -0.847094 1.265933 12 1 0 -0.963243 -1.942583 1.306722 13 1 0 -0.865002 -0.489424 2.313788 14 6 0 -0.367691 1.904795 0.157404 15 1 0 -0.139113 2.656426 0.944939 16 1 0 -0.446714 2.414006 -0.827652 17 16 0 -2.218738 -0.087067 0.351243 18 8 0 -1.700111 1.500076 0.482371 19 8 0 -2.158770 -0.570681 -1.025776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088658 0.000000 3 C 1.394096 2.152731 0.000000 4 H 2.156141 2.479153 1.088884 0.000000 5 C 2.419111 3.404530 1.399920 2.161064 0.000000 6 H 3.405589 4.303061 2.161287 2.489841 1.088365 7 C 2.789890 3.878517 2.417994 3.404919 1.394292 8 H 3.879622 4.968220 3.403293 4.301630 2.151456 9 C 2.430654 3.416629 2.809021 3.897900 2.433586 10 C 1.406692 2.163907 2.432152 3.418206 2.807886 11 C 2.499266 2.700006 3.785296 4.654449 4.294832 12 H 2.629159 2.383054 4.013461 4.694666 4.810970 13 H 3.094343 3.242122 4.328406 5.176363 4.797329 14 C 3.836510 4.721999 4.310344 5.399043 3.780518 15 H 4.414079 5.294806 4.816618 5.883983 4.205232 16 H 4.518244 5.454802 4.794801 5.858674 4.052468 17 S 3.957115 4.300320 5.058985 6.013379 5.234572 18 O 4.335129 4.988022 5.153638 6.219434 4.919200 19 O 4.074909 4.422046 5.011714 5.890957 5.171476 6 7 8 9 10 6 H 0.000000 7 C 2.156348 0.000000 8 H 2.476702 1.089776 0.000000 9 C 3.418754 1.405751 2.164513 0.000000 10 C 3.896250 2.427575 3.415678 1.406202 0.000000 11 C 5.383186 3.799778 4.679804 2.518576 1.487123 12 H 5.877927 4.574074 5.536117 3.425353 2.161209 13 H 5.864673 4.254113 5.070849 2.983223 2.143803 14 C 4.638725 2.482487 2.661365 1.503116 2.563059 15 H 4.979994 2.913148 2.911032 2.169135 3.200013 16 H 4.757897 2.703107 2.536587 2.165738 3.361378 17 S 6.274378 4.385801 4.989206 3.041538 2.730138 18 O 5.871280 3.750766 4.061559 2.495787 2.934514 19 O 6.131396 4.451051 5.029102 3.358974 3.111077 11 12 13 14 15 11 C 0.000000 12 H 1.105071 0.000000 13 H 1.107979 1.770735 0.000000 14 C 3.001640 4.059302 3.260306 0.000000 15 H 3.584215 4.686252 3.506713 1.112389 0.000000 16 H 3.893601 4.878752 4.298083 1.111700 1.815342 17 S 1.833010 2.435600 2.417866 2.726071 3.493433 18 O 2.625063 3.615858 2.830125 1.429946 1.996956 19 O 2.666508 2.958369 3.582335 3.276562 4.286835 16 17 18 19 16 H 0.000000 17 S 3.284087 0.000000 18 O 2.030378 1.674870 0.000000 19 O 3.446555 1.460705 2.602481 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 1.652413 -1.434939 0.230175 2 1 0 1.563262 -2.507064 0.396840 3 6 0 2.878723 -0.894487 -0.153986 4 1 0 3.743736 -1.543110 -0.283255 5 6 0 2.996137 0.482272 -0.378764 6 1 0 3.951884 0.905837 -0.681552 7 6 0 1.884004 1.308391 -0.221483 8 1 0 1.978904 2.377826 -0.408333 9 6 0 0.643718 0.775745 0.171089 10 6 0 0.528389 -0.606666 0.401398 11 6 0 -0.765808 -1.208242 0.819364 12 1 0 -0.798866 -2.296720 0.631475 13 1 0 -0.922532 -1.075991 1.908201 14 6 0 -0.500153 1.739536 0.319491 15 1 0 -0.408252 2.331138 1.257025 16 1 0 -0.553188 2.430485 -0.549792 17 16 0 -2.154528 -0.394125 -0.057332 18 8 0 -1.807034 1.169936 0.430677 19 8 0 -1.941347 -0.580694 -1.490303 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0323399 0.7660398 0.6410379 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 343.7956822803 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\fht14\Labs\Year3\Transition States\Method3\rotatedA_productopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.004710 -0.000863 -0.000305 Ang= -0.55 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) = -0.775480031399E-01 A.U. after 16 cycles NFock= 15 Conv=0.91D-08 -V/T= 0.9977 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 0.000185059 0.000143442 0.000117357 2 1 0.000001121 0.000004027 -0.000019786 3 6 -0.000120208 -0.000026231 0.000036930 4 1 -0.000003359 0.000006162 -0.000003286 5 6 -0.000064570 0.000085122 -0.000002072 6 1 -0.000003049 -0.000003149 0.000019166 7 6 -0.000013776 -0.000046295 0.000001671 8 1 -0.000006295 -0.000013541 -0.000002194 9 6 0.000226862 -0.000143117 0.000275740 10 6 -0.000464776 0.000142625 -0.000133222 11 6 -0.000616175 0.000606120 -0.000503432 12 1 -0.000151046 0.000098757 -0.000086907 13 1 -0.000191446 -0.000019868 -0.000252936 14 6 -0.000144699 -0.000283446 -0.000581489 15 1 0.000117643 -0.000346091 -0.000313335 16 1 -0.000044331 0.000024233 0.000120698 17 16 0.001554131 -0.000544544 -0.000151446 18 8 -0.000293019 0.000275266 0.001025892 19 8 0.000031933 0.000040529 0.000452652 ------------------------------------------------------------------- Cartesian Forces: Max 0.001554131 RMS 0.000337390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004908198 RMS 0.001003939 Search for a local minimum. Step number 48 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 43 44 46 45 47 48 DE= -1.18D-04 DEPred=-9.40D-05 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 2.01D-01 DXNew= 2.3904D-01 6.0247D-01 Trust test= 1.25D+00 RLast= 2.01D-01 DXMaxT set to 2.39D-01 ITU= 1 0 -1 1 0 -1 1 0 -1 1 1 1 1 0 -1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 -1 0 -1 0 ITU= -1 1 1 1 0 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00079 0.00915 0.00964 0.01197 0.01664 Eigenvalues --- 0.02096 0.02255 0.02340 0.02841 0.03016 Eigenvalues --- 0.03375 0.04158 0.05050 0.05656 0.06660 Eigenvalues --- 0.08027 0.08622 0.09474 0.10258 0.10938 Eigenvalues --- 0.11040 0.11140 0.11272 0.13352 0.13963 Eigenvalues --- 0.14789 0.15028 0.16637 0.17852 0.20795 Eigenvalues --- 0.21471 0.24644 0.26243 0.26341 0.26792 Eigenvalues --- 0.27434 0.27540 0.27817 0.28034 0.32499 Eigenvalues --- 0.38450 0.40026 0.43631 0.49280 0.54038 Eigenvalues --- 0.63843 0.64947 0.66815 0.70696 0.94103 Eigenvalues --- 4.27383 RFO step: Lambda=-4.32436699D-04 EMin= 7.85672974D-04 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.10820583 RMS(Int)= 0.02371985 Iteration 2 RMS(Cart)= 0.04568677 RMS(Int)= 0.00486585 Iteration 3 RMS(Cart)= 0.00338686 RMS(Int)= 0.00451152 Iteration 4 RMS(Cart)= 0.00008084 RMS(Int)= 0.00451140 Iteration 5 RMS(Cart)= 0.00000297 RMS(Int)= 0.00451140 Iteration 6 RMS(Cart)= 0.00000010 RMS(Int)= 0.00451140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05727 -0.00001 0.00002 0.00019 0.00021 2.05747 R2 2.63446 0.00015 -0.00235 -0.00014 -0.00251 2.63195 R3 2.65826 -0.00015 0.00300 0.00094 0.00394 2.66220 R4 2.05769 -0.00001 -0.00009 -0.00015 -0.00024 2.05745 R5 2.64547 0.00038 0.00211 -0.00037 0.00173 2.64720 R6 2.05671 -0.00001 0.00020 -0.00008 0.00012 2.05683 R7 2.63483 0.00000 -0.00252 -0.00005 -0.00257 2.63226 R8 2.05938 -0.00001 0.00031 -0.00005 0.00026 2.05963 R9 2.65648 -0.00036 0.00384 0.00005 0.00391 2.66039 R10 2.65734 -0.00137 -0.00017 -0.00037 -0.00052 2.65681 R11 2.84048 -0.00143 0.00587 0.00463 0.01049 2.85097 R12 2.81026 0.00030 0.00381 0.00199 0.00580 2.81605 R13 2.08828 -0.00008 -0.00027 0.00125 0.00099 2.08927 R14 2.09378 -0.00024 0.00258 0.00103 0.00361 2.09739 R15 2.10211 -0.00014 -0.00284 0.00253 0.00802 2.11013 R16 2.10081 -0.00009 0.00203 -0.00049 0.00153 2.10234 R17 2.70221 -0.00129 -0.00195 -0.00205 -0.00638 2.69582 R18 3.77370 0.00016 -0.00734 -0.01358 -0.02389 3.74980 R19 3.16505 -0.00004 0.00683 -0.00474 0.00210 3.16714 R20 2.76033 -0.00044 0.00337 0.00124 0.00462 2.76495 A1 2.08979 0.00019 0.00050 -0.00120 -0.00071 2.08908 A2 2.08955 0.00020 -0.00092 -0.00083 -0.00175 2.08780 A3 2.10385 -0.00038 0.00043 0.00203 0.00246 2.10630 A4 2.09506 -0.00007 0.00118 0.00023 0.00141 2.09647 A5 2.09357 0.00014 -0.00099 -0.00048 -0.00148 2.09208 A6 2.09455 -0.00007 -0.00018 0.00026 0.00009 2.09463 A7 2.09562 0.00002 -0.00069 0.00033 -0.00035 2.09527 A8 2.09173 -0.00004 0.00042 -0.00072 -0.00030 2.09143 A9 2.09582 0.00003 0.00026 0.00039 0.00065 2.09648 A10 2.08592 0.00036 -0.00047 -0.00025 -0.00074 2.08518 A11 2.10685 -0.00071 0.00221 0.00061 0.00284 2.10969 A12 2.09041 0.00035 -0.00174 -0.00035 -0.00210 2.08831 A13 2.08357 0.00103 -0.00372 0.00107 -0.00269 2.08087 A14 2.04434 0.00272 -0.00830 -0.00833 -0.01673 2.02761 A15 2.15528 -0.00375 0.01207 0.00726 0.01923 2.17450 A16 2.08676 -0.00004 0.00163 -0.00251 -0.00085 2.08591 A17 2.08451 0.00173 -0.00942 -0.00691 -0.01635 2.06816 A18 2.11190 -0.00170 0.00778 0.00945 0.01721 2.12911 A19 1.95702 0.00021 -0.00285 -0.00234 -0.00524 1.95178 A20 1.92945 0.00031 -0.00829 -0.00310 -0.01144 1.91801 A21 1.85503 -0.00003 -0.00122 -0.00132 -0.00264 1.85239 A22 1.94051 0.00099 0.00916 -0.00418 0.00016 1.94067 A23 1.93652 0.00096 -0.01179 -0.00576 -0.01894 1.91757 A24 2.03507 -0.00491 -0.00306 0.00058 -0.00152 2.03354 A25 1.90967 -0.00012 -0.00301 0.00969 0.01442 1.92409 A26 1.83877 0.00232 0.01184 0.01029 0.02509 1.86385 A27 1.95501 0.00024 -0.01210 -0.00079 -0.01288 1.94213 A28 2.13998 -0.00199 -0.01993 0.00061 0.00203 2.14202 A29 2.51310 -0.00259 0.06017 0.08075 0.13616 2.64926 D1 -0.00344 -0.00011 0.00071 0.00012 0.00080 -0.00264 D2 3.13366 -0.00024 0.00190 0.00164 0.00353 3.13719 D3 3.14061 0.00005 -0.00408 0.00038 -0.00368 3.13693 D4 -0.00548 -0.00008 -0.00288 0.00190 -0.00095 -0.00643 D5 -3.12955 0.00002 -0.00208 0.00095 -0.00112 -3.13067 D6 0.00859 -0.00035 -0.00910 0.01182 0.00268 0.01127 D7 0.00959 -0.00015 0.00270 0.00068 0.00336 0.01294 D8 -3.13545 -0.00051 -0.00431 0.01155 0.00715 -3.12830 D9 -3.13848 0.00008 0.00224 -0.00397 -0.00176 -3.14024 D10 -0.00346 0.00011 0.00177 -0.00255 -0.00076 -0.00422 D11 -0.00138 -0.00005 0.00343 -0.00245 0.00096 -0.00042 D12 3.13364 -0.00002 0.00297 -0.00103 0.00196 3.13560 D13 -3.13010 -0.00007 0.00180 -0.00048 0.00123 -3.12887 D14 0.00829 0.00008 -0.00049 0.00060 0.00006 0.00835 D15 0.00492 -0.00005 0.00134 0.00093 0.00223 0.00715 D16 -3.13988 0.00011 -0.00095 0.00202 0.00106 -3.13882 D17 -0.00413 -0.00031 0.00032 0.00198 0.00235 -0.00178 D18 3.13896 -0.00014 0.01719 0.00412 0.02105 -3.12318 D19 3.13425 -0.00015 -0.00198 0.00307 0.00118 3.13543 D20 -0.00585 0.00002 0.01490 0.00521 0.01988 0.01403 D21 -0.00476 0.00034 -0.00140 -0.00260 -0.00400 -0.00876 D22 3.14033 0.00070 0.00572 -0.01361 -0.00786 3.13247 D23 3.13523 0.00017 -0.01932 -0.00490 -0.02442 3.11081 D24 -0.00286 0.00053 -0.01219 -0.01591 -0.02828 -0.03114 D25 -1.32263 -0.00020 0.10514 0.11461 0.21487 -1.10776 D26 0.80697 0.00100 0.09946 0.12009 0.22021 1.02718 D27 2.91163 0.00126 0.10354 0.12967 0.23736 -3.13420 D28 1.82053 -0.00003 0.12269 0.11685 0.23471 2.05524 D29 -2.33306 0.00118 0.11702 0.12233 0.24006 -2.09300 D30 -0.22840 0.00143 0.12110 0.13191 0.25721 0.02881 D31 -0.33518 0.00003 -0.04709 -0.05052 -0.09763 -0.43281 D32 1.73142 0.00033 -0.05603 -0.05575 -0.11172 1.61970 D33 2.80292 -0.00034 -0.05420 -0.03952 -0.09378 2.70914 D34 -1.41367 -0.00003 -0.06314 -0.04475 -0.10787 -1.52153 D35 -0.33633 0.00086 -0.14432 -0.17215 -0.30869 -0.64502 D36 1.81954 0.00068 -0.15237 -0.17120 -0.31468 1.50486 D37 -1.09053 -0.00048 0.06795 0.10519 0.15204 -0.93849 D38 -1.70843 0.00070 0.13711 0.16295 0.32116 -1.38727 Item Value Threshold Converged? Maximum Force 0.004908 0.000450 NO RMS Force 0.001004 0.000300 NO Maximum Displacement 0.464810 0.001800 NO RMS Displacement 0.134771 0.001200 NO Predicted change in Energy=-1.847409D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.530914 -1.429213 0.548952 2 1 0 1.375141 -2.438189 0.927257 3 6 0 2.766058 -1.077457 0.009974 4 1 0 3.572513 -1.807797 -0.030342 5 6 0 2.968761 0.218146 -0.482640 6 1 0 3.932420 0.495856 -0.905625 7 6 0 1.932114 1.147348 -0.435695 8 1 0 2.092487 2.150112 -0.831489 9 6 0 0.680377 0.806285 0.110914 10 6 0 0.480975 -0.492040 0.612125 11 6 0 -0.814749 -0.915491 1.214171 12 1 0 -0.959776 -2.009651 1.150016 13 1 0 -0.828424 -0.665428 2.295437 14 6 0 -0.373215 1.885817 0.085707 15 1 0 -0.069854 2.760585 0.709905 16 1 0 -0.560032 2.207420 -0.962794 17 16 0 -2.330322 0.031474 0.486287 18 8 0 -1.641585 1.550998 0.646270 19 8 0 -2.404737 -0.372527 -0.918010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088767 0.000000 3 C 1.392770 2.151197 0.000000 4 H 2.155698 2.478474 1.088757 0.000000 5 C 2.417722 3.403462 1.400837 2.161836 0.000000 6 H 3.404249 4.302063 2.161952 2.490476 1.088428 7 C 2.787321 3.876072 2.417404 3.404130 1.392932 8 H 3.877183 4.965912 3.402787 4.300855 2.149894 9 C 2.431613 3.416976 2.812248 3.901003 2.436169 10 C 1.408778 2.164795 2.434523 3.420758 2.809262 11 C 2.491699 2.682639 3.781336 4.646837 4.298750 12 H 2.627114 2.384346 4.006310 4.687818 4.802297 13 H 3.033159 3.141703 4.279417 5.107103 4.787174 14 C 3.850939 4.739408 4.317611 5.406017 3.777956 15 H 4.488070 5.400232 4.823160 5.889390 4.137553 16 H 4.458983 5.375767 4.774889 5.836897 4.079233 17 S 4.128762 4.474835 5.237336 6.204296 5.390172 18 O 4.353835 5.009312 5.171167 6.239080 4.930135 19 O 4.331041 4.686091 5.300491 6.210915 5.423369 6 7 8 9 10 6 H 0.000000 7 C 2.155574 0.000000 8 H 2.475361 1.089911 0.000000 9 C 3.421330 1.407818 2.165190 0.000000 10 C 3.897688 2.427206 3.414961 1.405924 0.000000 11 C 5.387119 3.810856 4.694110 2.533197 1.490192 12 H 5.868288 4.565540 5.526871 3.420429 2.160610 13 H 5.853291 4.285535 5.122173 3.035549 2.139656 14 C 4.631763 2.476235 2.644010 1.508669 2.580884 15 H 4.874129 2.814748 2.724755 2.177367 3.300386 16 H 4.807790 2.759054 2.656385 2.157462 3.294109 17 S 6.432341 4.501510 5.078031 3.131381 2.862393 18 O 5.881431 3.755650 4.060296 2.496540 2.946258 19 O 6.396390 4.620706 5.157152 3.459221 3.268476 11 12 13 14 15 11 C 0.000000 12 H 1.105593 0.000000 13 H 1.109889 1.770926 0.000000 14 C 3.052165 4.080623 3.405726 0.000000 15 H 3.784533 4.872455 3.850572 1.116634 0.000000 16 H 3.815315 4.733651 4.352167 1.112512 1.828712 17 S 1.929642 2.546590 2.452426 2.725678 3.550743 18 O 2.662656 3.660170 2.879848 1.426568 1.984311 19 O 2.714602 3.007460 3.591210 3.199164 4.232987 16 17 18 19 16 H 0.000000 17 S 3.157294 0.000000 18 O 2.046883 1.675980 0.000000 19 O 3.171919 1.463149 2.594093 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 1.732292 -1.444426 0.156211 2 1 0 1.661101 -2.523485 0.282615 3 6 0 2.959592 -0.866095 -0.158555 4 1 0 3.843895 -1.490444 -0.275119 5 6 0 3.054216 0.521328 -0.327216 6 1 0 4.011587 0.976282 -0.574469 7 6 0 1.918980 1.315718 -0.184242 8 1 0 1.996851 2.393231 -0.328495 9 6 0 0.673421 0.744460 0.138553 10 6 0 0.581673 -0.647291 0.315292 11 6 0 -0.702660 -1.315201 0.668922 12 1 0 -0.717594 -2.373277 0.348629 13 1 0 -0.832406 -1.324753 1.771161 14 6 0 -0.489687 1.699612 0.243177 15 1 0 -0.338776 2.429924 1.074286 16 1 0 -0.625656 2.236923 -0.721442 17 16 0 -2.251118 -0.367844 0.014468 18 8 0 -1.753558 1.129649 0.579140 19 8 0 -2.164950 -0.440590 -1.444329 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0980470 0.7272981 0.6104424 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 341.8692650991 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\fht14\Labs\Year3\Transition States\Method3\rotatedA_productopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999739 -0.020742 -0.009605 0.000660 Ang= -2.62 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) = -0.735211879586E-01 A.U. after 18 cycles NFock= 17 Conv=0.37D-08 -V/T= 0.9979 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 -0.000210508 0.000545758 0.000575575 2 1 -0.000065084 0.000010500 -0.000127172 3 6 0.000127452 0.000526332 -0.000007836 4 1 -0.000042492 0.000009890 -0.000098859 5 6 0.000320108 -0.000408950 -0.000018335 6 1 -0.000085171 -0.000054605 0.000048489 7 6 -0.000924133 0.000161919 0.000247765 8 1 0.000058954 -0.000051218 0.000074801 9 6 -0.000339272 0.000219342 0.000568015 10 6 -0.008990582 0.001421815 -0.001767060 11 6 -0.016481888 0.012652364 -0.001768108 12 1 -0.003290905 0.004776988 -0.003033289 13 1 -0.000153547 -0.000494329 -0.002467291 14 6 0.001978464 -0.003659660 -0.000502765 15 1 -0.000815157 -0.001746658 -0.001737456 16 1 -0.000296756 0.000657852 0.000845558 17 16 0.035090131 -0.016367375 0.002472189 18 8 -0.003458348 0.000677234 0.003057180 19 8 -0.002421265 0.001122801 0.003638601 ------------------------------------------------------------------- Cartesian Forces: Max 0.035090131 RMS 0.006135517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.119861109 RMS 0.022426950 Search for a local minimum. Step number 49 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 43 44 46 45 47 49 48 DE= 4.03D-03 DEPred=-1.85D-04 R=-2.18D+01 Trust test=-2.18D+01 RLast= 8.47D-01 DXMaxT set to 1.20D-01 ITU= -1 1 0 -1 1 0 -1 1 0 -1 1 1 1 1 0 -1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 -1 0 -1 ITU= 0 -1 1 1 1 0 -1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.90182. Iteration 1 RMS(Cart)= 0.13296601 RMS(Int)= 0.02211273 Iteration 2 RMS(Cart)= 0.03757221 RMS(Int)= 0.00176992 Iteration 3 RMS(Cart)= 0.00362955 RMS(Int)= 0.00035155 Iteration 4 RMS(Cart)= 0.00002189 RMS(Int)= 0.00035145 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00035145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05747 -0.00004 -0.00018 0.00000 -0.00018 2.05729 R2 2.63195 0.00651 0.00226 0.00000 0.00226 2.63421 R3 2.66220 -0.00325 -0.00355 0.00000 -0.00355 2.65865 R4 2.05745 -0.00003 0.00022 0.00000 0.00022 2.05767 R5 2.64720 0.00873 -0.00156 0.00000 -0.00156 2.64564 R6 2.05683 -0.00011 -0.00011 0.00000 -0.00011 2.05672 R7 2.63226 0.00292 0.00232 0.00000 0.00232 2.63458 R8 2.05963 -0.00007 -0.00023 0.00000 -0.00023 2.05940 R9 2.66039 -0.00698 -0.00352 0.00000 -0.00352 2.65687 R10 2.65681 -0.02567 0.00047 0.00000 0.00047 2.65728 R11 2.85097 -0.03496 -0.00946 0.00000 -0.00946 2.84151 R12 2.81605 0.00958 -0.00523 0.00000 -0.00523 2.81082 R13 2.08927 -0.00412 -0.00089 0.00000 -0.00089 2.08838 R14 2.09739 -0.00251 -0.00326 0.00000 -0.00326 2.09413 R15 2.11013 -0.00341 -0.00723 0.00000 -0.00800 2.10213 R16 2.10234 -0.00056 -0.00138 0.00000 -0.00138 2.10096 R17 2.69582 -0.03427 0.00576 0.00000 0.00589 2.70171 R18 3.74980 0.01149 0.02155 0.00000 0.02188 3.77169 R19 3.16714 -0.00019 -0.00189 0.00000 -0.00189 3.16525 R20 2.76495 -0.00368 -0.00416 0.00000 -0.00416 2.76079 A1 2.08908 0.00442 0.00064 0.00000 0.00064 2.08972 A2 2.08780 0.00434 0.00158 0.00000 0.00158 2.08938 A3 2.10630 -0.00876 -0.00222 0.00000 -0.00222 2.10409 A4 2.09647 -0.00169 -0.00127 0.00000 -0.00127 2.09520 A5 2.09208 0.00342 0.00134 0.00000 0.00134 2.09342 A6 2.09463 -0.00174 -0.00008 0.00000 -0.00008 2.09456 A7 2.09527 0.00020 0.00032 0.00000 0.00032 2.09558 A8 2.09143 -0.00048 0.00027 0.00000 0.00027 2.09170 A9 2.09648 0.00027 -0.00059 0.00000 -0.00059 2.09589 A10 2.08518 0.00800 0.00067 0.00000 0.00067 2.08585 A11 2.10969 -0.01609 -0.00256 0.00000 -0.00256 2.10713 A12 2.08831 0.00810 0.00190 0.00000 0.00190 2.09021 A13 2.08087 0.02252 0.00243 0.00000 0.00243 2.08331 A14 2.02761 0.06498 0.01509 0.00000 0.01509 2.04271 A15 2.17450 -0.08757 -0.01734 0.00000 -0.01733 2.15717 A16 2.08591 -0.00061 0.00077 0.00000 0.00077 2.08668 A17 2.06816 0.03696 0.01475 0.00000 0.01475 2.08291 A18 2.12911 -0.03635 -0.01552 0.00000 -0.01552 2.11359 A19 1.95178 0.00444 0.00473 0.00000 0.00473 1.95651 A20 1.91801 0.00068 0.01032 0.00000 0.01032 1.92833 A21 1.85239 0.00074 0.00238 0.00000 0.00239 1.85478 A22 1.94067 0.03283 -0.00014 0.00000 -0.00008 1.94058 A23 1.91757 0.01854 0.01708 0.00000 0.01717 1.93474 A24 2.03354 -0.11986 0.00137 0.00000 0.00120 2.03474 A25 1.92409 -0.00361 -0.01301 0.00000 -0.01336 1.91073 A26 1.86385 0.04607 -0.02262 0.00000 -0.02276 1.84109 A27 1.94213 0.00286 0.01162 0.00000 0.01162 1.95375 A28 2.14202 -0.03621 -0.00183 0.00000 -0.00341 2.13861 A29 2.64926 -0.05143 -0.12280 0.00000 -0.12267 2.52659 D1 -0.00264 -0.00080 -0.00072 0.00000 -0.00072 -0.00336 D2 3.13719 -0.00216 -0.00318 0.00000 -0.00318 3.13401 D3 3.13693 0.00018 0.00331 0.00000 0.00331 3.14024 D4 -0.00643 -0.00118 0.00086 0.00000 0.00086 -0.00557 D5 -3.13067 0.00045 0.00101 0.00000 0.00101 -3.12966 D6 0.01127 -0.00318 -0.00241 0.00000 -0.00241 0.00886 D7 0.01294 -0.00053 -0.00303 0.00000 -0.00302 0.00992 D8 -3.12830 -0.00416 -0.00645 0.00000 -0.00644 -3.13474 D9 -3.14024 0.00116 0.00159 0.00000 0.00159 -3.13865 D10 -0.00422 0.00077 0.00068 0.00000 0.00068 -0.00354 D11 -0.00042 -0.00020 -0.00087 0.00000 -0.00087 -0.00128 D12 3.13560 -0.00059 -0.00177 0.00000 -0.00177 3.13383 D13 -3.12887 0.00044 -0.00111 0.00000 -0.00110 -3.12997 D14 0.00835 0.00131 -0.00005 0.00000 -0.00005 0.00830 D15 0.00715 0.00005 -0.00201 0.00000 -0.00201 0.00514 D16 -3.13882 0.00091 -0.00095 0.00000 -0.00095 -3.13978 D17 -0.00178 -0.00298 -0.00212 0.00000 -0.00212 -0.00390 D18 -3.12318 0.00185 -0.01898 0.00000 -0.01896 3.14104 D19 3.13543 -0.00212 -0.00106 0.00000 -0.00107 3.13436 D20 0.01403 0.00271 -0.01793 0.00000 -0.01791 -0.00388 D21 -0.00876 0.00250 0.00361 0.00000 0.00361 -0.00516 D22 3.13247 0.00628 0.00709 0.00000 0.00709 3.13956 D23 3.11081 -0.00074 0.02202 0.00000 0.02204 3.13285 D24 -0.03114 0.00304 0.02551 0.00000 0.02552 -0.00562 D25 -1.10776 -0.01039 -0.19377 0.00000 -0.19345 -1.30121 D26 1.02718 0.01989 -0.19859 0.00000 -0.19863 0.82855 D27 -3.13420 0.00879 -0.21406 0.00000 -0.21433 2.93465 D28 2.05524 -0.00683 -0.21167 0.00000 -0.21136 1.84389 D29 -2.09300 0.02345 -0.21649 0.00000 -0.21653 -2.30953 D30 0.02881 0.01234 -0.23196 0.00000 -0.23223 -0.20343 D31 -0.43281 -0.00239 0.08805 0.00000 0.08805 -0.34476 D32 1.61970 0.00171 0.10075 0.00000 0.10075 1.72045 D33 2.70914 -0.00613 0.08457 0.00000 0.08458 2.79372 D34 -1.52153 -0.00203 0.09728 0.00000 0.09727 -1.42426 D35 -0.64502 0.03260 0.27839 0.00000 0.27807 -0.36696 D36 1.50486 0.01115 0.28379 0.00000 0.28335 1.78821 D37 -0.93849 -0.00653 -0.13712 0.00000 -0.13529 -1.07377 D38 -1.38727 0.00035 -0.28963 0.00000 -0.29146 -1.67873 Item Value Threshold Converged? Maximum Force 0.119861 0.000450 NO RMS Force 0.022427 0.000300 NO Maximum Displacement 0.432653 0.001800 NO RMS Displacement 0.123216 0.001200 NO Predicted change in Energy=-2.371324D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.502733 -1.423643 0.548189 2 1 0 1.343207 -2.429117 0.933901 3 6 0 2.727491 -1.090506 -0.028120 4 1 0 3.521513 -1.833139 -0.088678 5 6 0 2.934309 0.198512 -0.533776 6 1 0 3.888830 0.459975 -0.986633 7 6 0 1.912122 1.143910 -0.462829 8 1 0 2.075293 2.142355 -0.867951 9 6 0 0.674542 0.821422 0.121209 10 6 0 0.469986 -0.472055 0.633459 11 6 0 -0.823028 -0.854033 1.261663 12 1 0 -0.963447 -1.949810 1.290798 13 1 0 -0.860153 -0.508162 2.313817 14 6 0 -0.368457 1.904034 0.154373 15 1 0 -0.130748 2.667764 0.927447 16 1 0 -0.458997 2.396878 -0.838079 17 16 0 -2.224806 -0.079651 0.364581 18 8 0 -1.695537 1.503370 0.504125 19 8 0 -2.175787 -0.551857 -1.017077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088669 0.000000 3 C 1.393966 2.152581 0.000000 4 H 2.156097 2.479087 1.088872 0.000000 5 C 2.418976 3.404426 1.400011 2.161140 0.000000 6 H 3.405459 4.302964 2.161353 2.489903 1.088371 7 C 2.789639 3.878278 2.417936 3.404842 1.394158 8 H 3.879384 4.967995 3.403244 4.301554 2.151303 9 C 2.430747 3.416662 2.809336 3.898203 2.433839 10 C 1.406897 2.163994 2.432385 3.418457 2.808022 11 C 2.498533 2.698313 3.784923 4.653719 4.295234 12 H 2.628758 2.382806 4.012602 4.693765 4.810080 13 H 3.088492 3.232496 4.323770 5.169772 4.796470 14 C 3.837953 4.723733 4.311087 5.399760 3.780294 15 H 4.421732 5.305731 4.817389 5.884696 4.198447 16 H 4.512926 5.447759 4.792868 5.856543 4.054619 17 S 3.966684 4.309853 5.069644 6.024977 5.244129 18 O 4.335699 4.988299 5.155061 6.221038 4.920911 19 O 4.091648 4.440016 5.030936 5.912938 5.187458 6 7 8 9 10 6 H 0.000000 7 C 2.156272 0.000000 8 H 2.476571 1.089789 0.000000 9 C 3.419007 1.405954 2.164580 0.000000 10 C 3.896392 2.427540 3.415609 1.406174 0.000000 11 C 5.383591 3.800881 4.681224 2.520019 1.487424 12 H 5.876934 4.573316 5.535337 3.425007 2.161154 13 H 5.863711 4.257302 5.075996 2.988413 2.143403 14 C 4.638070 2.481888 2.659673 1.503661 2.564822 15 H 4.969411 2.903156 2.892425 2.169676 3.210261 16 H 4.762064 2.707941 2.547214 2.164995 3.355474 17 S 6.284387 4.392708 4.994727 3.045879 2.736454 18 O 5.873345 3.752254 4.063256 2.495786 2.934028 19 O 6.148521 4.460249 5.035146 3.362434 3.119415 11 12 13 14 15 11 C 0.000000 12 H 1.105122 0.000000 13 H 1.108167 1.770759 0.000000 14 C 3.006602 4.061723 3.274699 0.000000 15 H 3.604720 4.706103 3.541266 1.112399 0.000000 16 H 3.887140 4.866239 4.305187 1.111779 1.816097 17 S 1.835594 2.438524 2.417730 2.724927 3.500027 18 O 2.625355 3.616527 2.831804 1.429684 1.995890 19 O 2.667194 2.958095 3.581572 3.266518 4.281275 16 17 18 19 16 H 0.000000 17 S 3.270729 0.000000 18 O 2.031969 1.674979 0.000000 19 O 3.416789 1.460945 2.601664 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 1.657281 -1.435904 0.224025 2 1 0 1.569156 -2.508668 0.387158 3 6 0 2.884089 -0.892585 -0.153979 4 1 0 3.750573 -1.539449 -0.282101 5 6 0 3.000229 0.485176 -0.373792 6 1 0 3.956456 0.911159 -0.671650 7 6 0 1.886371 1.308983 -0.217787 8 1 0 1.980335 2.379163 -0.400885 9 6 0 0.645173 0.773416 0.168610 10 6 0 0.531205 -0.609858 0.394199 11 6 0 -0.762503 -1.217035 0.806613 12 1 0 -0.794682 -2.303309 0.605939 13 1 0 -0.916416 -1.098138 1.897579 14 6 0 -0.500062 1.737089 0.312716 15 1 0 -0.401181 2.343223 1.240216 16 1 0 -0.561194 2.413568 -0.567449 17 16 0 -2.159850 -0.392957 -0.052296 18 8 0 -1.803846 1.165902 0.446475 19 8 0 -1.955672 -0.566642 -1.488439 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0376628 0.7637039 0.6391515 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 343.7034191862 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\rotatedA_productopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001932 -0.000636 0.000059 Ang= -0.23 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999783 0.018790 0.008964 -0.000588 Ang= 2.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.775638622103E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 0.9977 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 0.000141202 0.000201618 0.000169260 2 1 -0.000003895 0.000004247 -0.000029033 3 6 -0.000089109 0.000027638 0.000026046 4 1 -0.000006978 0.000005449 -0.000013397 5 6 -0.000035778 0.000032317 0.000002593 6 1 -0.000007679 -0.000006967 0.000020282 7 6 -0.000102355 -0.000026229 0.000033126 8 1 -0.000004592 -0.000014240 0.000005798 9 6 0.000166927 -0.000131517 0.000320440 10 6 -0.000897167 0.000201010 -0.000276276 11 6 -0.001191392 0.001077577 -0.000548206 12 1 -0.000233788 0.000238723 -0.000224585 13 1 -0.000142914 -0.000060549 -0.000305684 14 6 0.000007070 -0.000642692 -0.000661931 15 1 0.000057408 -0.000348764 -0.000339845 16 1 -0.000060235 0.000061270 0.000171351 17 16 0.002898114 -0.001161733 -0.000017743 18 8 -0.000365197 0.000439967 0.001128941 19 8 -0.000129641 0.000102876 0.000538864 ------------------------------------------------------------------- Cartesian Forces: Max 0.002898114 RMS 0.000548395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.009108983 RMS 0.001773773 Search for a local minimum. Step number 50 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 43 46 45 47 48 50 ITU= 0 -1 1 0 -1 1 0 -1 1 0 -1 1 1 1 1 0 -1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 -1 0 ITU= -1 0 -1 1 1 1 0 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00125 0.00914 0.00963 0.01199 0.01666 Eigenvalues --- 0.02088 0.02254 0.02339 0.02835 0.03016 Eigenvalues --- 0.03255 0.04137 0.05038 0.05633 0.06238 Eigenvalues --- 0.08003 0.08461 0.09543 0.10262 0.10938 Eigenvalues --- 0.11024 0.11139 0.11227 0.13238 0.13519 Eigenvalues --- 0.14789 0.15026 0.16616 0.17605 0.20599 Eigenvalues --- 0.21268 0.24426 0.26242 0.26337 0.26755 Eigenvalues --- 0.27362 0.27530 0.27802 0.28034 0.32373 Eigenvalues --- 0.37706 0.40020 0.43550 0.47668 0.53781 Eigenvalues --- 0.61339 0.64242 0.66417 0.70400 0.92468 Eigenvalues --- 7.53460 RFO step: Lambda=-9.67517381D-05 EMin= 1.25268295D-03 Quartic linear search produced a step of 0.25083. Iteration 1 RMS(Cart)= 0.02485539 RMS(Int)= 0.00075716 Iteration 2 RMS(Cart)= 0.00160511 RMS(Int)= 0.00019832 Iteration 3 RMS(Cart)= 0.00000200 RMS(Int)= 0.00019831 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019831 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05729 -0.00001 0.00001 0.00000 0.00001 2.05730 R2 2.63421 0.00039 -0.00006 -0.00077 -0.00084 2.63338 R3 2.65865 -0.00029 0.00010 0.00091 0.00101 2.65966 R4 2.05767 -0.00001 -0.00001 -0.00003 -0.00003 2.05764 R5 2.64564 0.00063 0.00004 0.00065 0.00070 2.64633 R6 2.05672 -0.00002 0.00000 0.00002 0.00003 2.05675 R7 2.63458 0.00010 -0.00006 -0.00080 -0.00086 2.63372 R8 2.05940 -0.00002 0.00001 0.00003 0.00004 2.05944 R9 2.65687 -0.00063 0.00010 0.00086 0.00096 2.65782 R10 2.65728 -0.00228 -0.00001 -0.00030 -0.00031 2.65697 R11 2.84151 -0.00277 0.00026 0.00241 0.00267 2.84418 R12 2.81082 0.00059 0.00014 0.00131 0.00145 2.81227 R13 2.08838 -0.00021 0.00002 0.00028 0.00031 2.08869 R14 2.09413 -0.00030 0.00009 0.00068 0.00077 2.09490 R15 2.10213 -0.00013 0.00001 -0.00134 -0.00091 2.10122 R16 2.10096 -0.00012 0.00004 -0.00009 -0.00006 2.10090 R17 2.70171 -0.00257 -0.00012 -0.00036 -0.00056 2.70115 R18 3.77169 0.00047 -0.00050 -0.00294 -0.00363 3.76805 R19 3.16525 0.00008 0.00005 0.00170 0.00175 3.16700 R20 2.76079 -0.00055 0.00011 0.00080 0.00092 2.76170 A1 2.08972 0.00032 -0.00002 0.00005 0.00004 2.08976 A2 2.08938 0.00033 -0.00004 -0.00034 -0.00039 2.08899 A3 2.10409 -0.00065 0.00006 0.00029 0.00035 2.10444 A4 2.09520 -0.00012 0.00003 0.00033 0.00036 2.09557 A5 2.09342 0.00025 -0.00004 -0.00012 -0.00016 2.09326 A6 2.09456 -0.00013 0.00000 -0.00020 -0.00020 2.09436 A7 2.09558 0.00003 -0.00001 -0.00025 -0.00026 2.09532 A8 2.09170 -0.00008 -0.00001 -0.00001 -0.00002 2.09168 A9 2.09589 0.00005 0.00002 0.00026 0.00028 2.09616 A10 2.08585 0.00062 -0.00002 0.00017 0.00015 2.08600 A11 2.10713 -0.00124 0.00007 0.00029 0.00036 2.10748 A12 2.09021 0.00062 -0.00005 -0.00045 -0.00051 2.08970 A13 2.08331 0.00182 -0.00007 -0.00025 -0.00031 2.08299 A14 2.04271 0.00484 -0.00041 -0.00251 -0.00293 2.03978 A15 2.15717 -0.00666 0.00048 0.00275 0.00322 2.16039 A16 2.08668 -0.00009 -0.00002 -0.00018 -0.00021 2.08647 A17 2.08291 0.00290 -0.00040 -0.00264 -0.00304 2.07986 A18 2.11359 -0.00281 0.00042 0.00282 0.00325 2.11684 A19 1.95651 0.00029 -0.00013 -0.00097 -0.00110 1.95541 A20 1.92833 0.00027 -0.00028 -0.00188 -0.00216 1.92617 A21 1.85478 0.00001 -0.00006 -0.00057 -0.00064 1.85414 A22 1.94058 0.00215 0.00002 -0.00018 -0.00020 1.94038 A23 1.93474 0.00175 -0.00045 -0.00204 -0.00253 1.93221 A24 2.03474 -0.00911 -0.00008 -0.00208 -0.00206 2.03268 A25 1.91073 -0.00035 0.00027 0.00093 0.00140 1.91213 A26 1.84109 0.00397 0.00058 0.00495 0.00561 1.84670 A27 1.95375 0.00031 -0.00032 -0.00293 -0.00325 1.95050 A28 2.13861 -0.00355 -0.00034 -0.00981 -0.00919 2.12942 A29 2.52659 -0.00443 0.00338 0.02091 0.02408 2.55067 D1 -0.00336 -0.00014 0.00002 -0.00029 -0.00027 -0.00363 D2 3.13401 -0.00032 0.00009 0.00028 0.00036 3.13437 D3 3.14024 0.00006 -0.00009 -0.00076 -0.00085 3.13939 D4 -0.00557 -0.00012 -0.00002 -0.00019 -0.00021 -0.00579 D5 -3.12966 0.00003 -0.00003 -0.00240 -0.00243 -3.13209 D6 0.00886 -0.00045 0.00007 -0.00284 -0.00277 0.00609 D7 0.00992 -0.00017 0.00008 -0.00194 -0.00185 0.00806 D8 -3.13474 -0.00066 0.00018 -0.00237 -0.00219 -3.13694 D9 -3.13865 0.00012 -0.00004 0.00085 0.00080 -3.13785 D10 -0.00354 0.00014 -0.00002 0.00122 0.00120 -0.00234 D11 -0.00128 -0.00006 0.00002 0.00142 0.00144 0.00016 D12 3.13383 -0.00004 0.00005 0.00179 0.00184 3.13567 D13 -3.12997 -0.00006 0.00003 0.00021 0.00024 -3.12973 D14 0.00830 0.00013 0.00000 -0.00012 -0.00012 0.00818 D15 0.00514 -0.00005 0.00006 0.00058 0.00063 0.00577 D16 -3.13978 0.00014 0.00003 0.00025 0.00028 -3.13949 D17 -0.00390 -0.00042 0.00006 -0.00200 -0.00195 -0.00585 D18 3.14104 -0.00008 0.00052 0.00157 0.00209 -3.14005 D19 3.13436 -0.00023 0.00003 -0.00233 -0.00230 3.13206 D20 -0.00388 0.00011 0.00049 0.00125 0.00174 -0.00215 D21 -0.00516 0.00043 -0.00010 0.00301 0.00291 -0.00225 D22 3.13956 0.00091 -0.00019 0.00346 0.00326 -3.14036 D23 3.13285 0.00010 -0.00060 -0.00083 -0.00143 3.13141 D24 -0.00562 0.00057 -0.00069 -0.00038 -0.00108 -0.00670 D25 -1.30121 -0.00058 0.00537 0.04045 0.04564 -1.25557 D26 0.82855 0.00167 0.00541 0.04009 0.04552 0.87407 D27 2.93465 0.00167 0.00578 0.04354 0.04947 2.98412 D28 1.84389 -0.00024 0.00586 0.04420 0.04988 1.89377 D29 -2.30953 0.00201 0.00590 0.04384 0.04976 -2.25977 D30 -0.20343 0.00200 0.00626 0.04728 0.05371 -0.14972 D31 -0.34476 -0.00005 -0.00240 -0.02258 -0.02498 -0.36974 D32 1.72045 0.00033 -0.00275 -0.02517 -0.02792 1.69253 D33 2.79372 -0.00054 -0.00231 -0.02302 -0.02533 2.76838 D34 -1.42426 -0.00015 -0.00266 -0.02561 -0.02827 -1.45253 D35 -0.36696 0.00156 -0.00768 -0.06244 -0.06993 -0.43689 D36 1.78821 0.00090 -0.00786 -0.06260 -0.07021 1.71800 D37 -1.07377 -0.00121 0.00420 0.03396 0.03717 -1.03660 D38 -1.67873 0.00101 0.00745 0.06817 0.07660 -1.60212 Item Value Threshold Converged? Maximum Force 0.009109 0.000450 NO RMS Force 0.001774 0.000300 NO Maximum Displacement 0.087003 0.001800 NO RMS Displacement 0.025553 0.001200 NO Predicted change in Energy=-5.475419D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.507099 -1.423652 0.551248 2 1 0 1.348759 -2.428956 0.937905 3 6 0 2.733288 -1.087758 -0.019317 4 1 0 3.530236 -1.827639 -0.074562 5 6 0 2.938584 0.201564 -0.525836 6 1 0 3.894328 0.464933 -0.975025 7 6 0 1.913912 1.143955 -0.459857 8 1 0 2.075673 2.142360 -0.865691 9 6 0 0.674365 0.819083 0.119891 10 6 0 0.470509 -0.474942 0.630581 11 6 0 -0.824269 -0.865605 1.251584 12 1 0 -0.968742 -1.961402 1.254819 13 1 0 -0.855231 -0.545782 2.312571 14 6 0 -0.370471 1.902147 0.143171 15 1 0 -0.113042 2.692783 0.881407 16 1 0 -0.487190 2.357486 -0.864317 17 16 0 -2.231224 -0.064808 0.387795 18 8 0 -1.684286 1.511179 0.548365 19 8 0 -2.203232 -0.508698 -1.004310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088674 0.000000 3 C 1.393524 2.152209 0.000000 4 H 2.155905 2.479015 1.088854 0.000000 5 C 2.418799 3.404367 1.400379 2.161334 0.000000 6 H 3.405162 4.302769 2.161537 2.489836 1.088384 7 C 2.789343 3.877992 2.417849 3.404603 1.393702 8 H 3.879103 4.967725 3.403303 4.301457 2.151001 9 C 2.430921 3.416681 2.809731 3.898583 2.434129 10 C 1.407432 2.164242 2.432710 3.418910 2.808266 11 C 2.497431 2.695276 3.784277 4.652514 4.296177 12 H 2.629444 2.385341 4.011446 4.693181 4.807947 13 H 3.074657 3.208367 4.313804 5.154986 4.796677 14 C 3.840929 4.727135 4.312686 5.401318 3.780133 15 H 4.436091 5.326562 4.817197 5.884010 4.183172 16 H 4.503112 5.434035 4.791160 5.854801 4.061834 17 S 3.980983 4.325285 5.085129 6.042828 5.256671 18 O 4.335686 4.987561 5.156713 6.223101 4.923406 19 O 4.125949 4.480650 5.067026 5.956231 5.212646 6 7 8 9 10 6 H 0.000000 7 C 2.156042 0.000000 8 H 2.476534 1.089808 0.000000 9 C 3.419419 1.406459 2.164740 0.000000 10 C 3.896649 2.427611 3.415502 1.406009 0.000000 11 C 5.384541 3.803287 4.684055 2.522857 1.488191 12 H 5.874416 4.570891 5.532259 3.423296 2.161175 13 H 5.864140 4.267285 5.090939 3.001727 2.142824 14 C 4.637290 2.481312 2.656902 1.505076 2.568145 15 H 4.946582 2.882083 2.854083 2.170407 3.230778 16 H 4.774067 2.720577 2.571877 2.164384 3.342836 17 S 6.297642 4.400201 4.999218 3.048849 2.743449 18 O 5.876757 3.754783 4.066354 2.495159 2.931651 19 O 6.174873 4.469739 5.035509 3.362647 3.134150 11 12 13 14 15 11 C 0.000000 12 H 1.105285 0.000000 13 H 1.108574 1.770792 0.000000 14 C 3.015786 4.064566 3.306606 0.000000 15 H 3.647602 4.746904 3.617648 1.111920 0.000000 16 H 3.870268 4.834813 4.319379 1.111750 1.816580 17 S 1.834919 2.437757 2.414427 2.718667 3.512073 18 O 2.623594 3.615231 2.833875 1.429387 1.993969 19 O 2.667954 2.956007 3.580528 3.238503 4.263133 16 17 18 19 16 H 0.000000 17 S 3.236811 0.000000 18 O 2.035913 1.675906 0.000000 19 O 3.343562 1.461430 2.600001 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 1.667655 -1.436827 0.213295 2 1 0 1.583178 -2.510758 0.370609 3 6 0 2.894530 -0.886217 -0.152103 4 1 0 3.765280 -1.528093 -0.276162 5 6 0 3.005929 0.493549 -0.363989 6 1 0 3.962405 0.925179 -0.652831 7 6 0 1.887689 1.311230 -0.211206 8 1 0 1.977806 2.382777 -0.388258 9 6 0 0.645698 0.768293 0.164035 10 6 0 0.535876 -0.616813 0.379176 11 6 0 -0.757406 -1.237171 0.775773 12 1 0 -0.788062 -2.317150 0.542625 13 1 0 -0.906138 -1.152209 1.871034 14 6 0 -0.503595 1.730284 0.301691 15 1 0 -0.388998 2.366107 1.206657 16 1 0 -0.585394 2.376513 -0.599245 17 16 0 -2.165502 -0.393317 -0.044048 18 8 0 -1.798409 1.153570 0.486086 19 8 0 -1.980380 -0.529478 -1.487297 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0487334 0.7601830 0.6365440 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 343.6075557338 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\fht14\Labs\Year3\Transition States\Method3\rotatedA_productopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.005028 -0.001095 -0.000295 Ang= -0.59 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) = -0.776380659748E-01 A.U. after 16 cycles NFock= 15 Conv=0.83D-08 -V/T= 0.9977 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 -0.000111292 0.000341532 0.000284914 2 1 -0.000018747 -0.000004105 -0.000054673 3 6 0.000102770 0.000232550 -0.000038131 4 1 -0.000017458 -0.000003373 -0.000047445 5 6 0.000088204 -0.000221666 0.000036208 6 1 -0.000011493 -0.000011852 0.000018932 7 6 -0.000408837 0.000064689 0.000174210 8 1 0.000009178 -0.000002860 0.000045328 9 6 -0.000045123 0.000045982 0.000292747 10 6 -0.001336609 0.000238331 -0.000498867 11 6 -0.001022214 0.001305200 -0.000286997 12 1 -0.000197747 0.000270685 -0.000319904 13 1 -0.000043032 -0.000101362 -0.000298409 14 6 0.000310387 -0.001378743 -0.000769651 15 1 -0.000019936 -0.000194723 -0.000221426 16 1 -0.000062516 0.000094238 0.000187328 17 16 0.002925818 -0.001551779 -0.000178033 18 8 -0.000009048 0.000721517 0.001058422 19 8 -0.000132305 0.000155739 0.000615447 ------------------------------------------------------------------- Cartesian Forces: Max 0.002925818 RMS 0.000616443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009772645 RMS 0.001891761 Search for a local minimum. Step number 51 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 43 46 47 49 48 50 51 DE= -7.42D-05 DEPred=-5.48D-05 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 1.88D-01 DXNew= 2.0101D-01 5.6310D-01 Trust test= 1.36D+00 RLast= 1.88D-01 DXMaxT set to 2.01D-01 ITU= 1 0 -1 1 0 -1 1 0 -1 1 0 -1 1 1 1 1 0 -1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 -1 ITU= 0 -1 0 -1 1 1 1 0 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00150 0.00915 0.00954 0.01189 0.01667 Eigenvalues --- 0.02095 0.02245 0.02339 0.02829 0.03017 Eigenvalues --- 0.03303 0.04055 0.05112 0.05635 0.06196 Eigenvalues --- 0.07925 0.08080 0.09603 0.10278 0.10935 Eigenvalues --- 0.10994 0.11127 0.11146 0.12680 0.13452 Eigenvalues --- 0.14789 0.15022 0.16601 0.17186 0.20437 Eigenvalues --- 0.21260 0.24478 0.26244 0.26346 0.26703 Eigenvalues --- 0.27344 0.27542 0.27797 0.28034 0.32288 Eigenvalues --- 0.37197 0.40017 0.43458 0.47152 0.53739 Eigenvalues --- 0.61479 0.64235 0.67203 0.70034 0.96759 Eigenvalues --- 5.45385 RFO step: Lambda=-9.23763743D-05 EMin= 1.49796836D-03 Quartic linear search produced a step of 0.66762. Iteration 1 RMS(Cart)= 0.01956786 RMS(Int)= 0.00051486 Iteration 2 RMS(Cart)= 0.00095533 RMS(Int)= 0.00023734 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00023734 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05730 -0.00001 0.00001 0.00003 0.00003 2.05733 R2 2.63338 0.00059 -0.00056 -0.00011 -0.00066 2.63271 R3 2.65966 -0.00046 0.00067 0.00009 0.00076 2.66042 R4 2.05764 -0.00001 -0.00002 0.00002 -0.00001 2.05763 R5 2.64633 0.00047 0.00046 -0.00014 0.00032 2.64665 R6 2.05675 -0.00002 0.00002 -0.00004 -0.00002 2.05673 R7 2.63372 0.00025 -0.00058 -0.00012 -0.00069 2.63302 R8 2.05944 -0.00002 0.00002 0.00001 0.00003 2.05947 R9 2.65782 -0.00086 0.00064 -0.00019 0.00045 2.65827 R10 2.65697 -0.00264 -0.00021 -0.00070 -0.00091 2.65607 R11 2.84418 -0.00363 0.00178 -0.00148 0.00030 2.84448 R12 2.81227 0.00033 0.00097 -0.00084 0.00013 2.81240 R13 2.08869 -0.00024 0.00021 0.00035 0.00056 2.08924 R14 2.09490 -0.00031 0.00051 -0.00028 0.00024 2.09514 R15 2.10122 0.00002 -0.00060 -0.00063 -0.00073 2.10049 R16 2.10090 -0.00012 -0.00004 -0.00023 -0.00026 2.10064 R17 2.70115 -0.00296 -0.00038 -0.00008 -0.00055 2.70060 R18 3.76805 0.00055 -0.00242 -0.00086 -0.00350 3.76455 R19 3.16700 0.00036 0.00117 0.00474 0.00591 3.17291 R20 2.76170 -0.00064 0.00061 -0.00027 0.00034 2.76205 A1 2.08976 0.00032 0.00002 -0.00027 -0.00024 2.08951 A2 2.08899 0.00032 -0.00026 -0.00010 -0.00036 2.08863 A3 2.10444 -0.00064 0.00023 0.00036 0.00060 2.10504 A4 2.09557 -0.00011 0.00024 -0.00002 0.00023 2.09579 A5 2.09326 0.00023 -0.00011 0.00002 -0.00009 2.09317 A6 2.09436 -0.00013 -0.00013 -0.00001 -0.00014 2.09421 A7 2.09532 0.00007 -0.00017 0.00013 -0.00004 2.09528 A8 2.09168 -0.00016 -0.00001 -0.00031 -0.00032 2.09136 A9 2.09616 0.00009 0.00018 0.00018 0.00036 2.09652 A10 2.08600 0.00066 0.00010 0.00004 0.00014 2.08613 A11 2.10748 -0.00132 0.00024 -0.00001 0.00023 2.10771 A12 2.08970 0.00066 -0.00034 -0.00002 -0.00036 2.08934 A13 2.08299 0.00205 -0.00021 0.00060 0.00038 2.08337 A14 2.03978 0.00512 -0.00195 0.00027 -0.00168 2.03810 A15 2.16039 -0.00717 0.00215 -0.00086 0.00129 2.16168 A16 2.08647 -0.00017 -0.00014 -0.00066 -0.00080 2.08567 A17 2.07986 0.00295 -0.00203 -0.00058 -0.00261 2.07725 A18 2.11684 -0.00279 0.00217 0.00125 0.00342 2.12026 A19 1.95541 0.00018 -0.00074 -0.00123 -0.00197 1.95344 A20 1.92617 0.00015 -0.00144 0.00006 -0.00139 1.92478 A21 1.85414 0.00008 -0.00043 0.00036 -0.00007 1.85407 A22 1.94038 0.00244 -0.00014 0.00015 -0.00002 1.94036 A23 1.93221 0.00183 -0.00169 0.00240 0.00065 1.93286 A24 2.03268 -0.00977 -0.00138 0.00055 -0.00072 2.03196 A25 1.91213 -0.00040 0.00093 -0.00413 -0.00296 1.90917 A26 1.84670 0.00410 0.00374 0.00072 0.00455 1.85125 A27 1.95050 0.00022 -0.00217 -0.00294 -0.00511 1.94539 A28 2.12942 -0.00365 -0.00613 -0.01089 -0.01578 2.11365 A29 2.55067 -0.00461 0.01608 -0.00567 0.00996 2.56063 D1 -0.00363 -0.00010 -0.00018 0.00015 -0.00004 -0.00367 D2 3.13437 -0.00027 0.00024 -0.00043 -0.00019 3.13418 D3 3.13939 0.00007 -0.00057 0.00097 0.00040 3.13979 D4 -0.00579 -0.00010 -0.00014 0.00039 0.00025 -0.00554 D5 -3.13209 0.00004 -0.00162 -0.00100 -0.00263 -3.13472 D6 0.00609 -0.00031 -0.00185 0.00134 -0.00051 0.00558 D7 0.00806 -0.00013 -0.00124 -0.00183 -0.00306 0.00500 D8 -3.13694 -0.00049 -0.00146 0.00052 -0.00095 -3.13789 D9 -3.13785 0.00011 0.00054 0.00050 0.00104 -3.13681 D10 -0.00234 0.00010 0.00080 0.00073 0.00153 -0.00080 D11 0.00016 -0.00006 0.00096 -0.00008 0.00088 0.00104 D12 3.13567 -0.00006 0.00123 0.00015 0.00138 3.13705 D13 -3.12973 -0.00004 0.00016 -0.00108 -0.00092 -3.13066 D14 0.00818 0.00012 -0.00008 -0.00041 -0.00049 0.00770 D15 0.00577 -0.00005 0.00042 -0.00085 -0.00043 0.00535 D16 -3.13949 0.00011 0.00019 -0.00018 0.00001 -3.13949 D17 -0.00585 -0.00035 -0.00130 -0.00103 -0.00233 -0.00818 D18 -3.14005 0.00002 0.00139 -0.00291 -0.00152 -3.14158 D19 3.13206 -0.00019 -0.00153 -0.00036 -0.00189 3.13017 D20 -0.00215 0.00018 0.00116 -0.00224 -0.00109 -0.00323 D21 -0.00225 0.00035 0.00194 0.00213 0.00407 0.00182 D22 -3.14036 0.00070 0.00218 -0.00026 0.00191 -3.13845 D23 3.13141 0.00001 -0.00096 0.00415 0.00319 3.13460 D24 -0.00670 0.00036 -0.00072 0.00176 0.00103 -0.00566 D25 -1.25557 -0.00071 0.03047 0.00554 0.03580 -1.21977 D26 0.87407 0.00173 0.03039 0.00205 0.03247 0.90654 D27 2.98412 0.00148 0.03303 0.00535 0.03856 3.02268 D28 1.89377 -0.00037 0.03330 0.00356 0.03665 1.93042 D29 -2.25977 0.00207 0.03322 0.00007 0.03332 -2.22645 D30 -0.14972 0.00182 0.03586 0.00337 0.03941 -0.11031 D31 -0.36974 -0.00017 -0.01668 -0.00849 -0.02517 -0.39491 D32 1.69253 0.00015 -0.01864 -0.00879 -0.02742 1.66511 D33 2.76838 -0.00052 -0.01691 -0.00611 -0.02302 2.74536 D34 -1.45253 -0.00020 -0.01887 -0.00640 -0.02528 -1.47780 D35 -0.43689 0.00187 -0.04669 -0.00743 -0.05391 -0.49080 D36 1.71800 0.00093 -0.04687 -0.00338 -0.04997 1.66804 D37 -1.03660 -0.00110 0.02482 0.00115 0.02486 -1.01174 D38 -1.60212 0.00084 0.05114 0.01404 0.06630 -1.53583 Item Value Threshold Converged? Maximum Force 0.009773 0.000450 NO RMS Force 0.001892 0.000300 NO Maximum Displacement 0.077623 0.001800 NO RMS Displacement 0.019849 0.001200 NO Predicted change in Energy=-6.318663D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.509939 -1.422732 0.555935 2 1 0 1.353283 -2.427346 0.945114 3 6 0 2.736954 -1.085209 -0.011023 4 1 0 3.536365 -1.822793 -0.061074 5 6 0 2.940276 0.203212 -0.521090 6 1 0 3.896564 0.467650 -0.968462 7 6 0 1.913156 1.142732 -0.460176 8 1 0 2.073237 2.140697 -0.867804 9 6 0 0.672716 0.816236 0.117318 10 6 0 0.469391 -0.477208 0.628370 11 6 0 -0.825294 -0.874387 1.245587 12 1 0 -0.972956 -1.969891 1.226231 13 1 0 -0.849113 -0.577314 2.313481 14 6 0 -0.372713 1.899045 0.135653 15 1 0 -0.099407 2.709013 0.846118 16 1 0 -0.511130 2.329944 -0.879652 17 16 0 -2.229445 -0.056006 0.401830 18 8 0 -1.674904 1.518229 0.584643 19 8 0 -2.217851 -0.467622 -1.000578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088692 0.000000 3 C 1.393173 2.151761 0.000000 4 H 2.155725 2.478658 1.088850 0.000000 5 C 2.418583 3.404135 1.400549 2.161396 0.000000 6 H 3.404895 4.302447 2.161655 2.489824 1.088373 7 C 2.788668 3.877338 2.417457 3.404177 1.393335 8 H 3.878448 4.967094 3.403095 4.301257 2.150770 9 C 2.430289 3.416027 2.809456 3.898305 2.434172 10 C 1.407835 2.164400 2.433172 3.419394 2.808825 11 C 2.495919 2.692241 3.783269 4.650903 4.296729 12 H 2.629344 2.387401 4.009600 4.691777 4.805090 13 H 3.060854 3.185216 4.303621 5.140248 4.796195 14 C 3.841252 4.727785 4.312460 5.401080 3.779293 15 H 4.443593 5.338754 4.814120 5.880400 4.169889 16 H 4.497577 5.425644 4.792476 5.856407 4.069859 17 S 3.984304 4.330629 5.088696 6.048171 5.257850 18 O 4.335124 4.986725 5.157247 6.223882 4.924612 19 O 4.151070 4.514337 5.090258 5.985830 5.223620 6 7 8 9 10 6 H 0.000000 7 C 2.155921 0.000000 8 H 2.476639 1.089826 0.000000 9 C 3.419595 1.406695 2.164745 0.000000 10 C 3.897197 2.427673 3.415301 1.405529 0.000000 11 C 5.385074 3.804932 4.686004 2.524922 1.488260 12 H 5.871159 4.567498 5.528219 3.420589 2.160071 13 H 5.863834 4.275729 5.103752 3.013482 2.141979 14 C 4.636237 2.480367 2.654806 1.505235 2.568752 15 H 4.927900 2.865319 2.825047 2.170237 3.243910 16 H 4.785791 2.731775 2.591313 2.164890 3.334014 17 S 6.299199 4.397860 4.995052 3.043730 2.740885 18 O 5.878530 3.755905 4.067632 2.494496 2.929452 19 O 6.185616 4.466598 5.023385 3.354603 3.142425 11 12 13 14 15 11 C 0.000000 12 H 1.105580 0.000000 13 H 1.108701 1.771079 0.000000 14 C 3.021375 4.064273 3.332002 0.000000 15 H 3.677941 4.774905 3.676297 1.111533 0.000000 16 H 3.857859 4.810052 4.331567 1.111610 1.814246 17 S 1.831206 2.433383 2.414847 2.709341 3.518492 18 O 2.623604 3.615432 2.839386 1.429095 1.992116 19 O 2.673935 2.960617 3.587264 3.208842 4.241356 16 17 18 19 16 H 0.000000 17 S 3.207423 0.000000 18 O 2.038973 1.679034 0.000000 19 O 3.279313 1.461612 2.598331 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 1.675152 -1.436057 0.205329 2 1 0 1.595211 -2.510998 0.358176 3 6 0 2.901233 -0.878299 -0.150423 4 1 0 3.775996 -1.515271 -0.271466 5 6 0 3.007035 0.502908 -0.356848 6 1 0 3.962895 0.940149 -0.639175 7 6 0 1.884245 1.314122 -0.206331 8 1 0 1.969785 2.386912 -0.378161 9 6 0 0.642831 0.763628 0.160600 10 6 0 0.537481 -0.622677 0.366934 11 6 0 -0.753393 -1.255230 0.752212 12 1 0 -0.781594 -2.328809 0.489651 13 1 0 -0.895279 -1.200978 1.850457 14 6 0 -0.509895 1.721828 0.297743 15 1 0 -0.382891 2.378232 1.185724 16 1 0 -0.610511 2.349799 -0.613962 17 16 0 -2.163510 -0.397457 -0.040952 18 8 0 -1.796295 1.141159 0.522047 19 8 0 -1.994403 -0.491293 -1.489712 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0561336 0.7590132 0.6360774 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 343.6265782118 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\fht14\Labs\Year3\Transition States\Method3\rotatedA_productopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.005104 -0.000669 -0.000721 Ang= -0.60 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) = -0.777179149613E-01 A.U. after 16 cycles NFock= 15 Conv=0.61D-08 -V/T= 0.9977 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 -0.000270607 0.000276616 0.000256919 2 1 -0.000020526 -0.000010552 -0.000043945 3 6 0.000246361 0.000256776 -0.000120084 4 1 -0.000011950 -0.000005698 -0.000043308 5 6 0.000177914 -0.000347955 0.000033332 6 1 -0.000000520 -0.000006987 0.000016169 7 6 -0.000478691 0.000192562 0.000210742 8 1 0.000011176 0.000011138 0.000052495 9 6 -0.000138389 0.000220283 0.000262531 10 6 -0.000607791 -0.000002810 -0.000368739 11 6 -0.000279348 0.000887949 -0.000821107 12 1 -0.000175179 0.000166603 -0.000146098 13 1 -0.000296217 0.000039836 -0.000356777 14 6 0.000214005 -0.000757417 -0.000680462 15 1 0.000064022 -0.000025143 0.000023719 16 1 -0.000038335 -0.000067057 0.000005715 17 16 0.000491614 -0.000666171 0.000279599 18 8 0.000594174 -0.000085836 0.000671955 19 8 0.000518287 -0.000076136 0.000767345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000887949 RMS 0.000346431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005147565 RMS 0.001197558 Search for a local minimum. Step number 52 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 46 49 48 50 51 52 DE= -7.98D-05 DEPred=-6.32D-05 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 1.46D-01 DXNew= 3.3805D-01 4.3841D-01 Trust test= 1.26D+00 RLast= 1.46D-01 DXMaxT set to 3.38D-01 ITU= 1 1 0 -1 1 0 -1 1 0 -1 1 0 -1 1 1 1 1 0 -1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 ITU= -1 0 -1 0 -1 1 1 1 0 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00044 0.00914 0.00980 0.01214 0.01661 Eigenvalues --- 0.02089 0.02246 0.02340 0.02839 0.03017 Eigenvalues --- 0.03391 0.04035 0.05099 0.05665 0.06260 Eigenvalues --- 0.08009 0.08917 0.09561 0.10279 0.10938 Eigenvalues --- 0.11053 0.11140 0.11307 0.13391 0.14789 Eigenvalues --- 0.14978 0.15613 0.16692 0.18155 0.20939 Eigenvalues --- 0.21522 0.24627 0.26240 0.26346 0.26853 Eigenvalues --- 0.27507 0.27581 0.27858 0.28035 0.32407 Eigenvalues --- 0.39266 0.40049 0.43648 0.50294 0.56218 Eigenvalues --- 0.63630 0.64593 0.67272 0.75345 0.92622 Eigenvalues --- 3.04346 RFO step: Lambda=-9.86961588D-04 EMin= 4.39341455D-04 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.11750483 RMS(Int)= 0.03263196 Iteration 2 RMS(Cart)= 0.05225822 RMS(Int)= 0.00488200 Iteration 3 RMS(Cart)= 0.00431392 RMS(Int)= 0.00434280 Iteration 4 RMS(Cart)= 0.00007199 RMS(Int)= 0.00434269 Iteration 5 RMS(Cart)= 0.00000185 RMS(Int)= 0.00434269 Iteration 6 RMS(Cart)= 0.00000005 RMS(Int)= 0.00434269 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05733 0.00000 0.00007 0.00021 0.00028 2.05761 R2 2.63271 0.00054 -0.00133 -0.00158 -0.00291 2.62980 R3 2.66042 -0.00040 0.00153 0.00177 0.00329 2.66372 R4 2.05763 0.00000 -0.00002 -0.00009 -0.00011 2.05752 R5 2.64665 0.00022 0.00064 0.00072 0.00136 2.64801 R6 2.05673 -0.00001 -0.00004 -0.00003 -0.00008 2.05665 R7 2.63302 0.00038 -0.00139 -0.00154 -0.00293 2.63009 R8 2.05947 -0.00001 0.00007 -0.00007 -0.00001 2.05946 R9 2.65827 -0.00062 0.00089 0.00041 0.00131 2.65958 R10 2.65607 -0.00209 -0.00181 -0.00192 -0.00374 2.65233 R11 2.84448 -0.00247 0.00060 0.00839 0.00899 2.85347 R12 2.81240 -0.00019 0.00026 0.00478 0.00504 2.81745 R13 2.08924 -0.00014 0.00112 0.00182 0.00294 2.09218 R14 2.09514 -0.00033 0.00048 0.00178 0.00226 2.09740 R15 2.10049 0.00012 -0.00146 -0.00078 0.00475 2.10524 R16 2.10064 -0.00003 -0.00053 -0.00129 -0.00182 2.09882 R17 2.70060 -0.00102 -0.00110 -0.00332 -0.00653 2.69407 R18 3.76455 0.00017 -0.00700 -0.00837 -0.01778 3.74677 R19 3.17291 0.00025 0.01182 0.00054 0.01237 3.18528 R20 2.76205 -0.00071 0.00069 0.00310 0.00379 2.76583 A1 2.08951 0.00024 -0.00048 -0.00083 -0.00131 2.08821 A2 2.08863 0.00023 -0.00071 -0.00085 -0.00156 2.08707 A3 2.10504 -0.00048 0.00120 0.00167 0.00286 2.10790 A4 2.09579 -0.00003 0.00046 0.00047 0.00093 2.09672 A5 2.09317 0.00007 -0.00017 -0.00019 -0.00037 2.09281 A6 2.09421 -0.00004 -0.00029 -0.00027 -0.00056 2.09365 A7 2.09528 0.00005 -0.00008 -0.00017 -0.00025 2.09503 A8 2.09136 -0.00012 -0.00063 -0.00063 -0.00127 2.09010 A9 2.09652 0.00007 0.00072 0.00080 0.00153 2.09805 A10 2.08613 0.00042 0.00027 0.00072 0.00100 2.08713 A11 2.10771 -0.00083 0.00045 -0.00006 0.00038 2.10809 A12 2.08934 0.00041 -0.00072 -0.00065 -0.00137 2.08797 A13 2.08337 0.00125 0.00077 0.00196 0.00272 2.08610 A14 2.03810 0.00314 -0.00336 -0.00535 -0.00872 2.02938 A15 2.16168 -0.00438 0.00258 0.00335 0.00592 2.16761 A16 2.08567 0.00011 -0.00160 -0.00277 -0.00438 2.08129 A17 2.07725 0.00226 -0.00523 -0.00925 -0.01449 2.06276 A18 2.12026 -0.00237 0.00684 0.01203 0.01886 2.13912 A19 1.95344 0.00022 -0.00394 -0.00442 -0.00840 1.94503 A20 1.92478 0.00047 -0.00277 -0.00340 -0.00622 1.91857 A21 1.85407 0.00000 -0.00015 -0.00274 -0.00296 1.85111 A22 1.94036 0.00120 -0.00004 -0.01469 -0.02026 1.92010 A23 1.93286 0.00037 0.00131 -0.00840 -0.00839 1.92447 A24 2.03196 -0.00515 -0.00144 -0.00957 -0.01080 2.02116 A25 1.90917 0.00031 -0.00593 0.01810 0.01961 1.92877 A26 1.85125 0.00288 0.00910 0.02153 0.03358 1.88483 A27 1.94539 0.00023 -0.01022 -0.00835 -0.01858 1.92681 A28 2.11365 -0.00057 -0.03155 -0.00737 -0.01733 2.09632 A29 2.56063 -0.00205 0.01991 0.08148 0.08859 2.64922 D1 -0.00367 -0.00014 -0.00008 -0.00194 -0.00203 -0.00570 D2 3.13418 -0.00033 -0.00039 -0.00161 -0.00203 3.13215 D3 3.13979 0.00008 0.00080 -0.00143 -0.00062 3.13917 D4 -0.00554 -0.00011 0.00049 -0.00111 -0.00062 -0.00616 D5 -3.13472 0.00005 -0.00525 0.00199 -0.00323 -3.13795 D6 0.00558 -0.00044 -0.00103 0.00533 0.00423 0.00981 D7 0.00500 -0.00017 -0.00613 0.00148 -0.00464 0.00036 D8 -3.13789 -0.00066 -0.00190 0.00482 0.00283 -3.13506 D9 -3.13681 0.00011 0.00208 -0.00229 -0.00022 -3.13703 D10 -0.00080 0.00013 0.00307 -0.00073 0.00235 0.00155 D11 0.00104 -0.00008 0.00177 -0.00197 -0.00021 0.00083 D12 3.13705 -0.00006 0.00276 -0.00041 0.00235 3.13940 D13 -3.13066 -0.00010 -0.00185 0.00005 -0.00183 -3.13248 D14 0.00770 0.00011 -0.00097 0.00217 0.00119 0.00889 D15 0.00535 -0.00008 -0.00086 0.00161 0.00074 0.00608 D16 -3.13949 0.00013 0.00002 0.00374 0.00376 -3.13573 D17 -0.00818 -0.00039 -0.00466 -0.00179 -0.00647 -0.01465 D18 -3.14158 -0.00010 -0.00305 0.00330 0.00019 -3.14139 D19 3.13017 -0.00019 -0.00378 0.00035 -0.00344 3.12672 D20 -0.00323 0.00011 -0.00217 0.00543 0.00321 -0.00002 D21 0.00182 0.00042 0.00814 -0.00004 0.00809 0.00991 D22 -3.13845 0.00092 0.00383 -0.00345 0.00032 -3.13813 D23 3.13460 0.00014 0.00638 -0.00555 0.00080 3.13540 D24 -0.00566 0.00064 0.00207 -0.00896 -0.00698 -0.01264 D25 -1.21977 -0.00005 0.07161 0.16356 0.23089 -0.98888 D26 0.90654 0.00142 0.06493 0.17072 0.23631 1.14285 D27 3.02268 0.00174 0.07712 0.18569 0.26646 -2.99404 D28 1.93042 0.00023 0.07331 0.16890 0.23791 2.16833 D29 -2.22645 0.00170 0.06663 0.17606 0.24333 -1.98312 D30 -0.11031 0.00202 0.07882 0.19103 0.27348 0.16317 D31 -0.39491 0.00004 -0.05034 -0.08291 -0.13329 -0.52820 D32 1.66511 0.00049 -0.05485 -0.09136 -0.14618 1.51893 D33 2.74536 -0.00046 -0.04604 -0.07952 -0.12559 2.61978 D34 -1.47780 -0.00001 -0.05055 -0.08796 -0.13847 -1.61628 D35 -0.49080 0.00256 -0.10782 -0.22889 -0.32906 -0.81986 D36 1.66804 0.00182 -0.09993 -0.22934 -0.32088 1.34716 D37 -1.01174 0.00156 0.04971 0.15586 0.18738 -0.82436 D38 -1.53583 -0.00004 0.13260 0.28315 0.43394 -1.10189 Item Value Threshold Converged? Maximum Force 0.005148 0.000450 NO RMS Force 0.001198 0.000300 NO Maximum Displacement 0.481206 0.001800 NO RMS Displacement 0.146942 0.001200 NO Predicted change in Energy=-4.678389D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.540920 -1.422516 0.561916 2 1 0 1.389497 -2.429559 0.947278 3 6 0 2.780720 -1.063851 0.041440 4 1 0 3.596013 -1.785302 0.024907 5 6 0 2.978343 0.227132 -0.466358 6 1 0 3.945829 0.508504 -0.877781 7 6 0 1.932460 1.145149 -0.445503 8 1 0 2.086683 2.145725 -0.848956 9 6 0 0.678526 0.796455 0.090036 10 6 0 0.476957 -0.498423 0.592651 11 6 0 -0.824018 -0.941308 1.170739 12 1 0 -0.984772 -2.026483 1.021405 13 1 0 -0.824877 -0.779004 2.268704 14 6 0 -0.382776 1.870169 0.060813 15 1 0 -0.019522 2.779861 0.591475 16 1 0 -0.654519 2.113997 -0.988111 17 16 0 -2.338844 0.081235 0.568906 18 8 0 -1.583949 1.574893 0.769643 19 8 0 -2.443605 -0.250426 -0.852781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088838 0.000000 3 C 1.391632 2.149698 0.000000 4 H 2.154855 2.476802 1.088792 0.000000 5 C 2.417617 3.403058 1.401267 2.161654 0.000000 6 H 3.403698 4.300917 2.162116 2.489732 1.088333 7 C 2.785875 3.874685 2.415851 3.402386 1.391783 8 H 3.875663 4.964449 3.402333 4.300544 2.149985 9 C 2.426979 3.412845 2.807546 3.896336 2.433692 10 C 1.409578 2.165128 2.435337 3.421535 2.811558 11 C 2.489007 2.676654 3.779480 4.643483 4.301545 12 H 2.637238 2.409382 4.008231 4.694120 4.795674 13 H 2.987345 3.061691 4.247608 5.058807 4.791383 14 C 3.846231 4.734389 4.314691 5.403196 3.778174 15 H 4.482837 5.408326 4.787277 5.850966 4.077086 16 H 4.441786 5.344870 4.791613 5.856429 4.126762 17 S 4.160996 4.510852 5.272511 6.245192 5.418997 18 O 4.335022 4.990849 5.152046 6.219127 4.915146 19 O 4.387665 4.762510 5.362356 6.293104 5.456638 6 7 8 9 10 6 H 0.000000 7 C 2.155419 0.000000 8 H 2.477447 1.089822 0.000000 9 C 3.419773 1.407388 2.164519 0.000000 10 C 3.899890 2.428494 3.414816 1.403553 0.000000 11 C 5.389790 3.816244 4.699056 2.538775 1.490929 12 H 5.860366 4.552066 5.508122 3.406315 2.157648 13 H 5.858129 4.321133 5.172140 3.080404 2.140713 14 C 4.633780 2.478373 2.646100 1.509994 2.575310 15 H 4.800186 2.749153 2.629272 2.161623 3.315666 16 H 4.873703 2.815235 2.744915 2.162251 3.256345 17 S 6.463170 4.517187 5.085051 3.137735 2.874944 18 O 5.867677 3.745183 4.052068 2.487293 2.928703 19 O 6.434397 4.611231 5.124946 3.425284 3.268097 11 12 13 14 15 11 C 0.000000 12 H 1.107134 0.000000 13 H 1.109897 1.771306 0.000000 14 C 3.054675 4.058205 3.476831 0.000000 15 H 3.850956 4.921127 4.015871 1.114045 0.000000 16 H 3.744898 4.614195 4.359510 1.110647 1.828028 17 S 1.924187 2.545730 2.433397 2.699008 3.558419 18 O 2.658880 3.659550 2.892094 1.425638 1.982706 19 O 2.682352 2.965661 3.555748 3.094930 4.140615 16 17 18 19 16 H 0.000000 17 S 3.064861 0.000000 18 O 2.060139 1.685579 0.000000 19 O 2.968104 1.463615 2.589027 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 1.752522 -1.441719 0.140385 2 1 0 1.690990 -2.522636 0.256150 3 6 0 2.981470 -0.847199 -0.129568 4 1 0 3.877104 -1.459810 -0.219095 5 6 0 3.065079 0.542243 -0.290848 6 1 0 4.024397 1.008918 -0.506235 7 6 0 1.917082 1.320994 -0.178110 8 1 0 1.983833 2.400434 -0.312517 9 6 0 0.671564 0.730985 0.107046 10 6 0 0.585007 -0.661307 0.261939 11 6 0 -0.699353 -1.357204 0.560291 12 1 0 -0.711501 -2.381727 0.140825 13 1 0 -0.820773 -1.473139 1.657418 14 6 0 -0.506165 1.670749 0.206438 15 1 0 -0.307358 2.451099 0.976260 16 1 0 -0.708412 2.139686 -0.779834 17 16 0 -2.266482 -0.368544 0.041492 18 8 0 -1.721981 1.094349 0.677603 19 8 0 -2.198994 -0.345771 -1.420389 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1396275 0.7230542 0.6072296 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 342.1311949009 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\fht14\Labs\Year3\Transition States\Method3\rotatedA_productopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999737 -0.021140 -0.008821 0.000673 Ang= -2.63 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) = -0.734426869727E-01 A.U. after 18 cycles NFock= 17 Conv=0.51D-08 -V/T= 0.9979 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 -0.001002543 -0.000399324 0.000442913 2 1 -0.000048222 0.000020899 -0.000002579 3 6 0.000807548 0.000520294 -0.000344136 4 1 -0.000019581 0.000009053 -0.000031593 5 6 0.000866661 -0.000839415 -0.000115861 6 1 -0.000084458 -0.000045762 -0.000021948 7 6 -0.000809710 0.000679642 0.000377122 8 1 0.000115313 -0.000029576 0.000039226 9 6 -0.001958338 0.000943664 0.000033874 10 6 -0.008084100 0.000440135 -0.001111551 11 6 -0.016625338 0.012483318 0.002798788 12 1 -0.003426098 0.005548908 -0.002926059 13 1 0.001055621 -0.000858538 -0.001712213 14 6 0.003860770 -0.003327958 0.000402595 15 1 -0.001839296 0.000443291 -0.001097971 16 1 -0.000579261 0.000420221 0.000496627 17 16 0.036879545 -0.017319382 -0.000545234 18 8 -0.004121478 -0.000578204 0.001657152 19 8 -0.004987037 0.001888733 0.001660847 ------------------------------------------------------------------- Cartesian Forces: Max 0.036879545 RMS 0.006374181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.116403685 RMS 0.021653729 Search for a local minimum. Step number 53 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 46 49 48 50 51 53 52 DE= 4.28D-03 DEPred=-4.68D-05 R=-9.14D+01 Trust test=-9.14D+01 RLast= 9.44D-01 DXMaxT set to 1.69D-01 ITU= -1 1 1 0 -1 1 0 -1 1 0 -1 1 0 -1 1 1 1 1 0 -1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 ITU= 0 -1 0 -1 0 -1 1 1 1 0 -1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.84342. Iteration 1 RMS(Cart)= 0.13553572 RMS(Int)= 0.02593764 Iteration 2 RMS(Cart)= 0.04187757 RMS(Int)= 0.00200904 Iteration 3 RMS(Cart)= 0.00402839 RMS(Int)= 0.00052883 Iteration 4 RMS(Cart)= 0.00002909 RMS(Int)= 0.00052870 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.00052870 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05761 -0.00001 -0.00023 0.00000 -0.00023 2.05737 R2 2.62980 0.00719 0.00246 0.00000 0.00246 2.63226 R3 2.66372 -0.00283 -0.00278 0.00000 -0.00278 2.66094 R4 2.05752 -0.00002 0.00009 0.00000 0.00009 2.05761 R5 2.64801 0.00885 -0.00115 0.00000 -0.00115 2.64687 R6 2.05665 -0.00008 0.00006 0.00000 0.00006 2.05672 R7 2.63009 0.00377 0.00247 0.00000 0.00247 2.63256 R8 2.05946 -0.00003 0.00001 0.00000 0.00001 2.05947 R9 2.65958 -0.00624 -0.00110 0.00000 -0.00110 2.65847 R10 2.65233 -0.02235 0.00315 0.00000 0.00315 2.65548 R11 2.85347 -0.03372 -0.00758 0.00000 -0.00758 2.84589 R12 2.81745 0.01076 -0.00425 0.00000 -0.00425 2.81319 R13 2.09218 -0.00455 -0.00248 0.00000 -0.00248 2.08970 R14 2.09740 -0.00182 -0.00191 0.00000 -0.00191 2.09549 R15 2.10524 -0.00297 -0.00400 0.00000 -0.00512 2.10012 R16 2.09882 -0.00024 0.00153 0.00000 0.00153 2.10035 R17 2.69407 -0.03431 0.00551 0.00000 0.00570 2.69976 R18 3.74677 0.01246 0.01500 0.00000 0.01548 3.76226 R19 3.18528 -0.00074 -0.01043 0.00000 -0.01043 3.17485 R20 2.76583 -0.00168 -0.00319 0.00000 -0.00319 2.76264 A1 2.08821 0.00437 0.00110 0.00000 0.00110 2.08931 A2 2.08707 0.00427 0.00131 0.00000 0.00131 2.08839 A3 2.10790 -0.00864 -0.00241 0.00000 -0.00241 2.10549 A4 2.09672 -0.00173 -0.00078 0.00000 -0.00078 2.09594 A5 2.09281 0.00347 0.00031 0.00000 0.00031 2.09312 A6 2.09365 -0.00175 0.00047 0.00000 0.00047 2.09412 A7 2.09503 0.00008 0.00021 0.00000 0.00021 2.09524 A8 2.09010 -0.00017 0.00107 0.00000 0.00107 2.09117 A9 2.09805 0.00010 -0.00129 0.00000 -0.00129 2.09676 A10 2.08713 0.00772 -0.00084 0.00000 -0.00084 2.08629 A11 2.10809 -0.01566 -0.00032 0.00000 -0.00032 2.10777 A12 2.08797 0.00794 0.00116 0.00000 0.00116 2.08912 A13 2.08610 0.02153 -0.00230 0.00000 -0.00230 2.08380 A14 2.02938 0.06380 0.00735 0.00000 0.00736 2.03673 A15 2.16761 -0.08538 -0.00500 0.00000 -0.00500 2.16261 A16 2.08129 -0.00054 0.00369 0.00000 0.00370 2.08499 A17 2.06276 0.03540 0.01222 0.00000 0.01222 2.07498 A18 2.13912 -0.03485 -0.01590 0.00000 -0.01590 2.12322 A19 1.94503 0.00466 0.00709 0.00000 0.00709 1.95213 A20 1.91857 -0.00111 0.00524 0.00000 0.00525 1.92382 A21 1.85111 0.00094 0.00250 0.00000 0.00251 1.85361 A22 1.92010 0.03636 0.01709 0.00000 0.01730 1.93740 A23 1.92447 0.01864 0.00707 0.00000 0.00720 1.93167 A24 2.02116 -0.11640 0.00911 0.00000 0.00891 2.03007 A25 1.92877 -0.00630 -0.01654 0.00000 -0.01711 1.91166 A26 1.88483 0.04025 -0.02832 0.00000 -0.02855 1.85628 A27 1.92681 0.00280 0.01567 0.00000 0.01567 1.94248 A28 2.09632 -0.03640 0.01462 0.00000 0.01186 2.10818 A29 2.64922 -0.04805 -0.07472 0.00000 -0.07366 2.57556 D1 -0.00570 -0.00008 0.00171 0.00000 0.00171 -0.00399 D2 3.13215 -0.00047 0.00171 0.00000 0.00171 3.13386 D3 3.13917 -0.00017 0.00052 0.00000 0.00052 3.13970 D4 -0.00616 -0.00057 0.00052 0.00000 0.00053 -0.00564 D5 -3.13795 0.00032 0.00272 0.00000 0.00272 -3.13523 D6 0.00981 -0.00085 -0.00357 0.00000 -0.00356 0.00625 D7 0.00036 0.00042 0.00391 0.00000 0.00391 0.00427 D8 -3.13506 -0.00075 -0.00238 0.00000 -0.00237 -3.13743 D9 -3.13703 0.00050 0.00018 0.00000 0.00018 -3.13684 D10 0.00155 -0.00002 -0.00198 0.00000 -0.00198 -0.00043 D11 0.00083 0.00011 0.00018 0.00000 0.00018 0.00101 D12 3.13940 -0.00041 -0.00198 0.00000 -0.00198 3.13742 D13 -3.13248 0.00090 0.00154 0.00000 0.00154 -3.13094 D14 0.00889 0.00065 -0.00101 0.00000 -0.00101 0.00788 D15 0.00608 0.00038 -0.00062 0.00000 -0.00062 0.00546 D16 -3.13573 0.00013 -0.00317 0.00000 -0.00317 -3.13890 D17 -0.01465 -0.00098 0.00546 0.00000 0.00546 -0.00919 D18 -3.14139 0.00287 -0.00016 0.00000 -0.00015 -3.14154 D19 3.12672 -0.00123 0.00291 0.00000 0.00291 3.12963 D20 -0.00002 0.00261 -0.00271 0.00000 -0.00271 -0.00272 D21 0.00991 0.00048 -0.00683 0.00000 -0.00683 0.00308 D22 -3.13813 0.00197 -0.00027 0.00000 -0.00026 -3.13839 D23 3.13540 -0.00225 -0.00067 0.00000 -0.00067 3.13473 D24 -0.01264 -0.00076 0.00588 0.00000 0.00590 -0.00674 D25 -0.98888 -0.01094 -0.19474 0.00000 -0.19427 -1.18315 D26 1.14285 0.01767 -0.19931 0.00000 -0.19937 0.94348 D27 -2.99404 -0.00082 -0.22474 0.00000 -0.22514 3.06400 D28 2.16833 -0.00799 -0.20066 0.00000 -0.20020 1.96814 D29 -1.98312 0.02062 -0.20523 0.00000 -0.20529 -2.18842 D30 0.16317 0.00212 -0.23066 0.00000 -0.23107 -0.06789 D31 -0.52820 -0.00395 0.11242 0.00000 0.11243 -0.41577 D32 1.51893 -0.00064 0.12329 0.00000 0.12329 1.64222 D33 2.61978 -0.00530 0.10592 0.00000 0.10592 2.72570 D34 -1.61628 -0.00199 0.11679 0.00000 0.11679 -1.49949 D35 -0.81986 0.03188 0.27754 0.00000 0.27699 -0.54287 D36 1.34716 0.00507 0.27064 0.00000 0.26994 1.61710 D37 -0.82436 -0.00484 -0.15804 0.00000 -0.15558 -0.97995 D38 -1.10189 -0.00872 -0.36599 0.00000 -0.36845 -1.47034 Item Value Threshold Converged? Maximum Force 0.116404 0.000450 NO RMS Force 0.021654 0.000300 NO Maximum Displacement 0.420733 0.001800 NO RMS Displacement 0.126500 0.001200 NO Predicted change in Energy=-2.735624D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.513235 -1.423000 0.553417 2 1 0 1.357271 -2.428603 0.940379 3 6 0 2.741796 -1.082008 -0.007493 4 1 0 3.543228 -1.817560 -0.054872 5 6 0 2.944359 0.207613 -0.515132 6 1 0 3.902038 0.474831 -0.957838 7 6 0 1.914903 1.144400 -0.457205 8 1 0 2.074164 2.143415 -0.862572 9 6 0 0.672850 0.814259 0.114991 10 6 0 0.469637 -0.480197 0.622663 11 6 0 -0.825587 -0.884759 1.234942 12 1 0 -0.976315 -1.979472 1.193359 13 1 0 -0.844090 -0.610427 2.309201 14 6 0 -0.374440 1.896363 0.129444 15 1 0 -0.084414 2.722305 0.814117 16 1 0 -0.535138 2.300676 -0.893322 17 16 0 -2.238962 -0.041771 0.426322 18 8 0 -1.662834 1.524238 0.622002 19 8 0 -2.242635 -0.434056 -0.981984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088715 0.000000 3 C 1.392931 2.151438 0.000000 4 H 2.155589 2.478367 1.088841 0.000000 5 C 2.418432 3.403967 1.400661 2.161437 0.000000 6 H 3.404708 4.302208 2.161728 2.489810 1.088367 7 C 2.788232 3.876924 2.417206 3.403897 1.393092 8 H 3.878013 4.966681 3.402977 4.301146 2.150648 9 C 2.429772 3.415530 2.809158 3.897998 2.434097 10 C 1.408108 2.164514 2.433512 3.419730 2.809254 11 C 2.494848 2.689813 3.782694 4.649761 4.297503 12 H 2.630028 2.389842 4.008970 4.691542 4.803537 13 H 3.049596 3.166296 4.295118 5.127823 4.795664 14 C 3.842037 4.728824 4.312816 5.401418 3.779125 15 H 4.450169 5.350350 4.809917 5.875823 4.155003 16 H 4.489393 5.413848 4.792238 5.856273 4.078093 17 S 4.000366 4.346736 5.106685 6.067840 5.274025 18 O 4.333397 4.984712 5.156506 6.223251 4.924714 19 O 4.176365 4.542359 5.119964 6.020783 5.247342 6 7 8 9 10 6 H 0.000000 7 C 2.155843 0.000000 8 H 2.476766 1.089825 0.000000 9 C 3.419623 1.406804 2.164710 0.000000 10 C 3.897619 2.427802 3.415227 1.405220 0.000000 11 C 5.385834 3.806722 4.688066 2.527106 1.488678 12 H 5.869377 4.565313 5.525439 3.418707 2.159699 13 H 5.863195 4.283044 5.114685 3.024135 2.141787 14 C 4.635860 2.480060 2.653449 1.505980 2.569781 15 H 4.907419 2.846632 2.793897 2.168609 3.255710 16 H 4.798583 2.744062 2.614218 2.164571 3.322806 17 S 6.316221 4.409332 5.003932 3.050961 2.750868 18 O 5.879196 3.756217 4.068476 2.493302 2.926635 19 O 6.211575 4.477951 5.029153 3.355846 3.151737 11 12 13 14 15 11 C 0.000000 12 H 1.105823 0.000000 13 H 1.108888 1.771121 0.000000 14 C 3.026599 4.064021 3.354983 0.000000 15 H 3.706392 4.800627 3.730883 1.111338 0.000000 16 H 3.841987 4.782106 4.338908 1.111459 1.815563 17 S 1.833609 2.436659 2.411280 2.705724 3.525986 18 O 2.622965 3.615763 2.841439 1.428653 1.990900 19 O 2.669441 2.953640 3.580354 3.186892 4.224513 16 17 18 19 16 H 0.000000 17 S 3.183006 0.000000 18 O 2.042244 1.680059 0.000000 19 O 3.225240 1.461925 2.596894 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 1.682818 -1.437063 0.196343 2 1 0 1.604648 -2.512920 0.343720 3 6 0 2.910033 -0.874706 -0.147105 4 1 0 3.787509 -1.508741 -0.263770 5 6 0 3.013765 0.507746 -0.346902 6 1 0 3.970701 0.948687 -0.619640 7 6 0 1.887746 1.315008 -0.201589 8 1 0 1.971443 2.388812 -0.367894 9 6 0 0.645043 0.759525 0.153691 10 6 0 0.541189 -0.627688 0.352431 11 6 0 -0.749498 -1.268955 0.725347 12 1 0 -0.776803 -2.336451 0.438027 13 1 0 -0.887850 -1.240888 1.825213 14 6 0 -0.510717 1.715982 0.285539 15 1 0 -0.370406 2.392787 1.155780 16 1 0 -0.627669 2.320175 -0.639997 17 16 0 -2.172796 -0.395360 -0.031738 18 8 0 -1.788082 1.133216 0.549679 19 8 0 -2.015556 -0.466315 -1.483450 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0676050 0.7556151 0.6332835 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 343.5474132749 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\rotatedA_productopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.003403 -0.000946 0.000111 Ang= -0.40 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999812 0.017702 0.007864 -0.000538 Ang= 2.22 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) = -0.777614855848E-01 A.U. after 14 cycles NFock= 13 Conv=0.58D-08 -V/T= 0.9977 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 -0.000399757 0.000203671 0.000299054 2 1 -0.000021259 -0.000006374 -0.000035546 3 6 0.000346168 0.000297541 -0.000165039 4 1 -0.000012027 -0.000005041 -0.000042400 5 6 0.000268311 -0.000434752 0.000014408 6 1 -0.000007682 -0.000010687 0.000007132 7 6 -0.000535112 0.000274057 0.000246848 8 1 0.000015837 0.000010301 0.000051411 9 6 -0.000394439 0.000330416 0.000257727 10 6 -0.001104178 -0.000067412 -0.000494335 11 6 -0.001101645 0.001356628 -0.000221978 12 1 -0.000263320 0.000389767 -0.000354494 13 1 0.000008881 -0.000083623 -0.000248814 14 6 0.000604825 -0.001225768 -0.000588360 15 1 -0.000158269 0.000239314 0.000016546 16 1 -0.000099032 -0.000027754 0.000040477 17 16 0.002649187 -0.001438213 0.000078739 18 8 0.000327771 0.000102925 0.000627644 19 8 -0.000124262 0.000095003 0.000510983 ------------------------------------------------------------------- Cartesian Forces: Max 0.002649187 RMS 0.000573311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.010155861 RMS 0.001939275 Search for a local minimum. Step number 54 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 46 49 48 50 51 52 54 ITU= 0 -1 1 1 0 -1 1 0 -1 1 0 -1 1 0 -1 1 1 1 1 0 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 ITU= 1 0 -1 0 -1 0 -1 1 1 1 0 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00053 0.00911 0.00965 0.01207 0.01672 Eigenvalues --- 0.02094 0.02244 0.02340 0.02817 0.03005 Eigenvalues --- 0.03070 0.04011 0.05019 0.05628 0.06278 Eigenvalues --- 0.07868 0.08782 0.09763 0.10265 0.10938 Eigenvalues --- 0.11018 0.11140 0.11266 0.13477 0.14685 Eigenvalues --- 0.14790 0.15057 0.16594 0.17148 0.20783 Eigenvalues --- 0.21397 0.24196 0.26243 0.26337 0.26782 Eigenvalues --- 0.27351 0.27564 0.27812 0.28034 0.32395 Eigenvalues --- 0.38072 0.40036 0.43657 0.48230 0.56934 Eigenvalues --- 0.58648 0.64199 0.68374 0.72343 0.92075 Eigenvalues --- 4.95063 RFO step: Lambda=-1.30894144D-04 EMin= 5.30783538D-04 Quartic linear search produced a step of 0.11802. Iteration 1 RMS(Cart)= 0.03626265 RMS(Int)= 0.00146650 Iteration 2 RMS(Cart)= 0.00278538 RMS(Int)= 0.00034426 Iteration 3 RMS(Cart)= 0.00000616 RMS(Int)= 0.00034423 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034423 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05737 0.00000 0.00001 0.00002 0.00003 2.05740 R2 2.63226 0.00088 -0.00005 -0.00090 -0.00096 2.63130 R3 2.66094 -0.00048 0.00006 0.00115 0.00121 2.66215 R4 2.05761 0.00000 0.00000 -0.00002 -0.00002 2.05759 R5 2.64687 0.00052 0.00003 0.00058 0.00061 2.64747 R6 2.05672 -0.00001 0.00000 -0.00001 -0.00001 2.05671 R7 2.63256 0.00058 -0.00005 -0.00093 -0.00098 2.63158 R8 2.05947 -0.00001 0.00000 0.00003 0.00003 2.05950 R9 2.65847 -0.00083 0.00002 0.00077 0.00080 2.65927 R10 2.65548 -0.00253 -0.00007 -0.00046 -0.00053 2.65495 R11 2.84589 -0.00384 0.00017 0.00076 0.00093 2.84682 R12 2.81319 0.00039 0.00009 0.00039 0.00049 2.81368 R13 2.08970 -0.00034 0.00005 0.00073 0.00079 2.09049 R14 2.09549 -0.00026 0.00004 0.00031 0.00035 2.09584 R15 2.10012 0.00017 -0.00004 -0.00156 -0.00091 2.09921 R16 2.10035 -0.00003 -0.00003 0.00006 0.00003 2.10038 R17 2.69976 -0.00289 -0.00010 -0.00072 -0.00094 2.69882 R18 3.76226 0.00075 -0.00027 -0.00477 -0.00533 3.75692 R19 3.17485 0.00032 0.00023 0.00840 0.00863 3.18348 R20 2.76264 -0.00052 0.00007 0.00058 0.00065 2.76329 A1 2.08931 0.00037 -0.00002 -0.00029 -0.00032 2.08899 A2 2.08839 0.00036 -0.00003 -0.00039 -0.00041 2.08797 A3 2.10549 -0.00073 0.00005 0.00068 0.00073 2.10622 A4 2.09594 -0.00011 0.00002 0.00027 0.00028 2.09622 A5 2.09312 0.00023 -0.00001 -0.00008 -0.00009 2.09302 A6 2.09412 -0.00012 -0.00001 -0.00018 -0.00019 2.09393 A7 2.09524 0.00005 0.00000 -0.00010 -0.00011 2.09514 A8 2.09117 -0.00013 -0.00002 -0.00023 -0.00025 2.09091 A9 2.09676 0.00007 0.00003 0.00033 0.00036 2.09713 A10 2.08629 0.00069 0.00002 0.00016 0.00018 2.08647 A11 2.10777 -0.00138 0.00001 0.00030 0.00030 2.10807 A12 2.08912 0.00069 -0.00003 -0.00045 -0.00048 2.08865 A13 2.08380 0.00204 0.00005 0.00025 0.00030 2.08410 A14 2.03673 0.00540 -0.00016 -0.00144 -0.00161 2.03513 A15 2.16261 -0.00744 0.00011 0.00117 0.00128 2.16389 A16 2.08499 -0.00003 -0.00008 -0.00091 -0.00100 2.08399 A17 2.07498 0.00322 -0.00027 -0.00395 -0.00421 2.07077 A18 2.12322 -0.00320 0.00035 0.00486 0.00521 2.12842 A19 1.95213 0.00028 -0.00015 -0.00311 -0.00327 1.94885 A20 1.92382 0.00006 -0.00011 -0.00220 -0.00232 1.92150 A21 1.85361 0.00011 -0.00005 -0.00026 -0.00032 1.85330 A22 1.93740 0.00294 -0.00035 0.00187 0.00146 1.93886 A23 1.93167 0.00160 -0.00014 -0.00044 -0.00066 1.93102 A24 2.03007 -0.01016 -0.00022 -0.00363 -0.00370 2.02637 A25 1.91166 -0.00036 0.00029 -0.00316 -0.00254 1.90912 A26 1.85628 0.00417 0.00059 0.00736 0.00807 1.86435 A27 1.94248 0.00024 -0.00034 -0.00753 -0.00788 1.93460 A28 2.10818 -0.00298 -0.00065 -0.02310 -0.02177 2.08641 A29 2.57556 -0.00414 0.00176 0.01452 0.01508 2.59063 D1 -0.00399 -0.00008 -0.00004 -0.00003 -0.00007 -0.00405 D2 3.13386 -0.00022 -0.00004 0.00020 0.00016 3.13403 D3 3.13970 0.00005 -0.00001 0.00036 0.00035 3.14005 D4 -0.00564 -0.00009 -0.00001 0.00059 0.00058 -0.00506 D5 -3.13523 0.00005 -0.00006 -0.00370 -0.00376 -3.13899 D6 0.00625 -0.00028 0.00008 -0.00240 -0.00232 0.00393 D7 0.00427 -0.00008 -0.00009 -0.00409 -0.00418 0.00010 D8 -3.13743 -0.00041 0.00005 -0.00278 -0.00274 -3.14017 D9 -3.13684 0.00010 0.00000 0.00095 0.00094 -3.13590 D10 -0.00043 0.00008 0.00004 0.00219 0.00224 0.00180 D11 0.00101 -0.00004 0.00000 0.00118 0.00117 0.00218 D12 3.13742 -0.00006 0.00004 0.00242 0.00247 3.13989 D13 -3.13094 0.00000 -0.00003 -0.00193 -0.00197 -3.13291 D14 0.00788 0.00010 0.00002 -0.00146 -0.00144 0.00644 D15 0.00546 -0.00002 0.00001 -0.00069 -0.00068 0.00479 D16 -3.13890 0.00008 0.00007 -0.00022 -0.00015 -3.13905 D17 -0.00919 -0.00029 -0.00012 -0.00204 -0.00216 -0.01135 D18 -3.14154 0.00016 0.00000 0.00049 0.00049 -3.14105 D19 3.12963 -0.00019 -0.00006 -0.00157 -0.00163 3.12800 D20 -0.00272 0.00026 0.00006 0.00096 0.00102 -0.00171 D21 0.00308 0.00027 0.00015 0.00477 0.00492 0.00800 D22 -3.13839 0.00061 0.00001 0.00343 0.00343 -3.13496 D23 3.13473 -0.00013 0.00002 0.00203 0.00205 3.13678 D24 -0.00674 0.00021 -0.00013 0.00069 0.00056 -0.00619 D25 -1.18315 -0.00078 0.00432 0.06153 0.06557 -1.11758 D26 0.94348 0.00188 0.00436 0.05850 0.06289 1.00637 D27 3.06400 0.00121 0.00488 0.06531 0.07043 3.13443 D28 1.96814 -0.00037 0.00445 0.06420 0.06836 2.03650 D29 -2.18842 0.00229 0.00449 0.06116 0.06568 -2.12273 D30 -0.06789 0.00162 0.00501 0.06797 0.07322 0.00533 D31 -0.41577 -0.00024 -0.00246 -0.04177 -0.04423 -0.46001 D32 1.64222 0.00011 -0.00270 -0.04547 -0.04817 1.59405 D33 2.72570 -0.00058 -0.00232 -0.04043 -0.04276 2.68294 D34 -1.49949 -0.00023 -0.00256 -0.04414 -0.04670 -1.54619 D35 -0.54287 0.00258 -0.00615 -0.08638 -0.09224 -0.63511 D36 1.61710 0.00104 -0.00601 -0.08362 -0.08924 1.52786 D37 -0.97995 -0.00043 0.00375 0.04093 0.04333 -0.93662 D38 -1.47034 0.00017 0.00773 0.11517 0.12425 -1.34609 Item Value Threshold Converged? Maximum Force 0.010156 0.000450 NO RMS Force 0.001939 0.000300 NO Maximum Displacement 0.132382 0.001800 NO RMS Displacement 0.037342 0.001200 NO Predicted change in Energy=-7.479759D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.519406 -1.421774 0.560117 2 1 0 1.365662 -2.426572 0.950083 3 6 0 2.749983 -1.077445 0.006975 4 1 0 3.555385 -1.809150 -0.031517 5 6 0 2.950183 0.211374 -0.504512 6 1 0 3.909530 0.480984 -0.942115 7 6 0 1.916959 1.143729 -0.455275 8 1 0 2.074589 2.142575 -0.861743 9 6 0 0.672284 0.810245 0.110284 10 6 0 0.469662 -0.484069 0.617774 11 6 0 -0.826731 -0.900053 1.220476 12 1 0 -0.984284 -1.991814 1.136799 13 1 0 -0.834271 -0.668835 2.305153 14 6 0 -0.378204 1.890020 0.113710 15 1 0 -0.065716 2.749675 0.744063 16 1 0 -0.578973 2.244569 -0.920388 17 16 0 -2.245254 -0.019105 0.459425 18 8 0 -1.640071 1.537242 0.681919 19 8 0 -2.281073 -0.365350 -0.960807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088729 0.000000 3 C 1.392425 2.150800 0.000000 4 H 2.155296 2.477828 1.088828 0.000000 5 C 2.418208 3.403721 1.400983 2.161599 0.000000 6 H 3.404391 4.301809 2.161949 2.489844 1.088362 7 C 2.787629 3.876339 2.416860 3.403454 1.392573 8 H 3.877434 4.966125 3.402845 4.300949 2.150306 9 C 2.429377 3.415116 2.809070 3.897897 2.434224 10 C 1.408750 2.164847 2.434139 3.420395 2.810009 11 C 2.492514 2.685137 3.781129 4.647245 4.298364 12 H 2.631724 2.397108 4.007159 4.691154 4.798748 13 H 3.025204 3.124989 4.277319 5.101903 4.794901 14 C 3.842939 4.730070 4.313095 5.401673 3.778652 15 H 4.466255 5.374460 4.808150 5.873396 4.134919 16 H 4.476289 5.394426 4.793509 5.857956 4.094115 17 S 4.018741 4.367535 5.126127 6.090377 5.289126 18 O 4.330462 4.981783 5.154096 6.220939 4.923005 19 O 4.227633 4.604217 5.172543 6.083780 5.282694 6 7 8 9 10 6 H 0.000000 7 C 2.155593 0.000000 8 H 2.476762 1.089843 0.000000 9 C 3.419900 1.407226 2.164810 0.000000 10 C 3.898368 2.428133 3.415263 1.404937 0.000000 11 C 5.386671 3.809596 4.691576 2.530749 1.488935 12 H 5.863961 4.558897 5.517613 3.413134 2.157926 13 H 5.862634 4.298211 5.137579 3.045461 2.140473 14 C 4.635171 2.479611 2.651695 1.506470 2.570847 15 H 4.877779 2.819304 2.743736 2.169726 3.280195 16 H 4.822589 2.767284 2.656170 2.164536 3.303187 17 S 6.332121 4.417338 5.007933 3.053153 2.758991 18 O 5.878030 3.755067 4.067926 2.490437 2.922462 19 O 6.248215 4.489583 5.027056 3.354337 3.173729 11 12 13 14 15 11 C 0.000000 12 H 1.106241 0.000000 13 H 1.109073 1.771391 0.000000 14 C 3.034900 4.059887 3.399730 0.000000 15 H 3.758541 4.845589 3.835869 1.110856 0.000000 16 H 3.812260 4.726864 4.353989 1.111473 1.813550 17 S 1.835068 2.437307 2.412413 2.692611 3.535187 18 O 2.625256 3.618178 2.854992 1.428154 1.988077 19 O 2.675633 2.954150 3.584946 3.140413 4.185424 16 17 18 19 16 H 0.000000 17 S 3.131229 0.000000 18 O 2.047835 1.684626 0.000000 19 O 3.116160 1.462268 2.594088 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 1.697816 -1.436886 0.181176 2 1 0 1.626155 -2.514303 0.320347 3 6 0 2.924411 -0.863508 -0.143708 4 1 0 3.808025 -1.490070 -0.254127 5 6 0 3.020272 0.521337 -0.332831 6 1 0 3.976931 0.970949 -0.592030 7 6 0 1.887443 1.319038 -0.192714 8 1 0 1.965051 2.394856 -0.348763 9 6 0 0.644590 0.752013 0.145051 10 6 0 0.547302 -0.637452 0.328821 11 6 0 -0.740571 -1.297683 0.678685 12 1 0 -0.765259 -2.350262 0.339221 13 1 0 -0.867884 -1.324982 1.780088 14 6 0 -0.518122 1.701530 0.271428 15 1 0 -0.360879 2.417083 1.106448 16 1 0 -0.667899 2.265596 -0.674494 17 16 0 -2.179009 -0.397662 -0.020125 18 8 0 -1.776027 1.113637 0.605613 19 8 0 -2.052592 -0.408213 -1.476880 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0840619 0.7512366 0.6301534 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 343.4545500625 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\fht14\Labs\Year3\Transition States\Method3\rotatedA_productopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 -0.007834 -0.001688 -0.000677 Ang= -0.92 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) = -0.778259878742E-01 A.U. after 16 cycles NFock= 15 Conv=0.90D-08 -V/T= 0.9977 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 -0.000682196 0.000210483 0.000299689 2 1 -0.000036970 -0.000012561 -0.000033098 3 6 0.000564741 0.000441854 -0.000275291 4 1 -0.000008525 -0.000005330 -0.000054820 5 6 0.000435067 -0.000668136 0.000071623 6 1 -0.000004698 -0.000020352 -0.000001956 7 6 -0.000808863 0.000414916 0.000353892 8 1 0.000006874 0.000016366 0.000055753 9 6 -0.000421338 0.000323255 0.000345961 10 6 -0.000882190 -0.000029190 -0.000697025 11 6 -0.001663394 0.001647519 -0.000718315 12 1 -0.000377126 0.000524371 -0.000359595 13 1 -0.000163997 0.000030191 -0.000340927 14 6 0.000684735 -0.000757545 -0.000551098 15 1 -0.000039763 0.000418265 0.000227890 16 1 -0.000114539 -0.000173831 -0.000049725 17 16 0.002823590 -0.001431249 0.001090296 18 8 0.000521800 -0.000882198 0.000058113 19 8 0.000166791 -0.000046828 0.000578635 ------------------------------------------------------------------- Cartesian Forces: Max 0.002823590 RMS 0.000667481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.013161736 RMS 0.002588936 Search for a local minimum. Step number 55 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 49 51 53 52 54 55 DE= -6.45D-05 DEPred=-7.48D-05 R= 8.62D-01 TightC=F SS= 1.41D+00 RLast= 2.66D-01 DXNew= 2.8427D-01 7.9815D-01 Trust test= 8.62D-01 RLast= 2.66D-01 DXMaxT set to 2.84D-01 ITU= 1 0 -1 1 1 0 -1 1 0 -1 1 0 -1 1 0 -1 1 1 1 1 ITU= 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 ITU= 1 1 0 -1 0 -1 0 -1 1 1 1 0 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00158 0.00915 0.00964 0.01206 0.01677 Eigenvalues --- 0.02130 0.02256 0.02336 0.02815 0.02997 Eigenvalues --- 0.03064 0.04055 0.04914 0.05664 0.06640 Eigenvalues --- 0.07828 0.08708 0.09795 0.10279 0.10938 Eigenvalues --- 0.11013 0.11139 0.11223 0.13354 0.14544 Eigenvalues --- 0.14792 0.15030 0.16592 0.17791 0.20355 Eigenvalues --- 0.21383 0.23706 0.26239 0.26330 0.26767 Eigenvalues --- 0.27302 0.27589 0.27827 0.28034 0.32171 Eigenvalues --- 0.37178 0.40072 0.43511 0.48181 0.55433 Eigenvalues --- 0.57294 0.64194 0.68269 0.70018 0.93943 Eigenvalues --- 4.02507 RFO step: Lambda=-1.68536065D-04 EMin= 1.57527117D-03 Quartic linear search produced a step of -0.10685. Iteration 1 RMS(Cart)= 0.00971700 RMS(Int)= 0.00007709 Iteration 2 RMS(Cart)= 0.00007572 RMS(Int)= 0.00003204 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003204 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05740 0.00000 0.00000 0.00003 0.00003 2.05743 R2 2.63130 0.00129 0.00010 0.00081 0.00091 2.63221 R3 2.66215 -0.00068 -0.00013 -0.00067 -0.00080 2.66135 R4 2.05759 0.00000 0.00000 -0.00002 -0.00002 2.05757 R5 2.64747 0.00070 -0.00007 -0.00091 -0.00097 2.64650 R6 2.05671 -0.00001 0.00000 -0.00009 -0.00009 2.05662 R7 2.63158 0.00092 0.00010 0.00088 0.00098 2.63257 R8 2.05950 0.00000 0.00000 -0.00009 -0.00009 2.05941 R9 2.65927 -0.00114 -0.00009 -0.00113 -0.00122 2.65805 R10 2.65495 -0.00360 0.00006 -0.00012 -0.00006 2.65488 R11 2.84682 -0.00488 -0.00010 -0.00111 -0.00121 2.84560 R12 2.81368 0.00073 -0.00005 -0.00037 -0.00042 2.81326 R13 2.09049 -0.00044 -0.00008 0.00087 0.00079 2.09128 R14 2.09584 -0.00033 -0.00004 -0.00032 -0.00036 2.09548 R15 2.09921 0.00005 0.00010 -0.00027 -0.00023 2.09898 R16 2.10038 0.00001 0.00000 -0.00001 -0.00001 2.10037 R17 2.69882 -0.00320 0.00010 -0.00035 -0.00023 2.69859 R18 3.75692 0.00120 0.00057 0.00008 0.00068 3.75760 R19 3.18348 0.00007 -0.00092 0.00198 0.00106 3.18454 R20 2.76329 -0.00055 -0.00007 -0.00022 -0.00029 2.76300 A1 2.08899 0.00055 0.00003 -0.00073 -0.00070 2.08829 A2 2.08797 0.00051 0.00004 0.00026 0.00030 2.08827 A3 2.10622 -0.00106 -0.00008 0.00047 0.00039 2.10661 A4 2.09622 -0.00012 -0.00003 -0.00039 -0.00042 2.09580 A5 2.09302 0.00026 0.00001 0.00008 0.00009 2.09311 A6 2.09393 -0.00015 0.00002 0.00031 0.00034 2.09427 A7 2.09514 0.00006 0.00001 0.00048 0.00049 2.09563 A8 2.09091 -0.00016 0.00003 -0.00036 -0.00033 2.09059 A9 2.09713 0.00010 -0.00004 -0.00012 -0.00016 2.09697 A10 2.08647 0.00094 -0.00002 -0.00014 -0.00016 2.08630 A11 2.10807 -0.00186 -0.00003 -0.00032 -0.00035 2.10772 A12 2.08865 0.00092 0.00005 0.00046 0.00051 2.08916 A13 2.08410 0.00268 -0.00003 0.00119 0.00116 2.08526 A14 2.03513 0.00735 0.00017 0.00116 0.00133 2.03646 A15 2.16389 -0.01004 -0.00014 -0.00233 -0.00247 2.16143 A16 2.08399 0.00013 0.00011 -0.00106 -0.00095 2.08304 A17 2.07077 0.00461 0.00045 -0.00081 -0.00037 2.07040 A18 2.12842 -0.00474 -0.00056 0.00186 0.00130 2.12972 A19 1.94885 0.00049 0.00035 -0.00175 -0.00140 1.94745 A20 1.92150 0.00029 0.00025 0.00054 0.00079 1.92229 A21 1.85330 0.00010 0.00003 -0.00060 -0.00057 1.85273 A22 1.93886 0.00383 -0.00016 -0.00027 -0.00042 1.93844 A23 1.93102 0.00146 0.00007 0.00045 0.00053 1.93154 A24 2.02637 -0.01316 0.00040 -0.00342 -0.00304 2.02333 A25 1.90912 -0.00005 0.00027 0.00079 0.00102 1.91014 A26 1.86435 0.00579 -0.00086 0.00230 0.00142 1.86577 A27 1.93460 0.00031 0.00084 -0.00234 -0.00150 1.93310 A28 2.08641 -0.00239 0.00233 -0.00683 -0.00468 2.08173 A29 2.59063 -0.00456 -0.00161 0.00076 -0.00075 2.58988 D1 -0.00405 -0.00014 0.00001 0.00001 0.00001 -0.00404 D2 3.13403 -0.00038 -0.00002 -0.00031 -0.00033 3.13370 D3 3.14005 0.00007 -0.00004 0.00171 0.00168 -3.14146 D4 -0.00506 -0.00017 -0.00006 0.00140 0.00133 -0.00373 D5 -3.13899 0.00009 0.00040 0.00124 0.00164 -3.13735 D6 0.00393 -0.00053 0.00025 0.00636 0.00661 0.01054 D7 0.00010 -0.00012 0.00045 -0.00047 -0.00002 0.00008 D8 -3.14017 -0.00074 0.00029 0.00465 0.00494 -3.13523 D9 -3.13590 0.00017 -0.00010 -0.00183 -0.00193 -3.13783 D10 0.00180 0.00013 -0.00024 -0.00125 -0.00149 0.00031 D11 0.00218 -0.00006 -0.00013 -0.00215 -0.00228 -0.00009 D12 3.13989 -0.00010 -0.00026 -0.00157 -0.00183 3.13805 D13 -3.13291 0.00000 0.00021 -0.00109 -0.00088 -3.13379 D14 0.00644 0.00018 0.00015 0.00018 0.00034 0.00678 D15 0.00479 -0.00004 0.00007 -0.00050 -0.00043 0.00436 D16 -3.13905 0.00014 0.00002 0.00077 0.00078 -3.13826 D17 -0.01135 -0.00049 0.00023 0.00073 0.00096 -0.01039 D18 -3.14105 0.00018 -0.00005 -0.00093 -0.00098 3.14115 D19 3.12800 -0.00030 0.00017 0.00200 0.00218 3.13017 D20 -0.00171 0.00036 -0.00011 0.00035 0.00023 -0.00147 D21 0.00800 0.00046 -0.00053 -0.00058 -0.00111 0.00689 D22 -3.13496 0.00110 -0.00037 -0.00589 -0.00625 -3.14121 D23 3.13678 -0.00013 -0.00022 0.00123 0.00101 3.13778 D24 -0.00619 0.00052 -0.00006 -0.00407 -0.00414 -0.01032 D25 -1.11758 -0.00078 -0.00701 0.02558 0.01860 -1.09898 D26 1.00637 0.00276 -0.00672 0.02670 0.01998 1.02635 D27 3.13443 0.00186 -0.00753 0.02758 0.02003 -3.12872 D28 2.03650 -0.00018 -0.00730 0.02381 0.01654 2.05304 D29 -2.12273 0.00336 -0.00702 0.02494 0.01792 -2.10482 D30 0.00533 0.00246 -0.00782 0.02582 0.01797 0.02330 D31 -0.46001 -0.00018 0.00473 -0.01797 -0.01324 -0.47325 D32 1.59405 0.00043 0.00515 -0.01946 -0.01431 1.57973 D33 2.68294 -0.00082 0.00457 -0.01271 -0.00814 2.67481 D34 -1.54619 -0.00020 0.00499 -0.01420 -0.00921 -1.55539 D35 -0.63511 0.00492 0.00986 -0.02258 -0.01276 -0.64787 D36 1.52786 0.00230 0.00954 -0.02255 -0.01305 1.51480 D37 -0.93662 0.00141 -0.00463 0.01489 0.01039 -0.92623 D38 -1.34609 -0.00086 -0.01328 0.03612 0.02271 -1.32337 Item Value Threshold Converged? Maximum Force 0.013162 0.000450 NO RMS Force 0.002589 0.000300 NO Maximum Displacement 0.033167 0.001800 NO RMS Displacement 0.009709 0.001200 NO Predicted change in Energy=-8.539571D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.516194 -1.420585 0.557509 2 1 0 1.360977 -2.426173 0.944894 3 6 0 2.749275 -1.076251 0.008750 4 1 0 3.553822 -1.808950 -0.028376 5 6 0 2.952226 0.212718 -0.499856 6 1 0 3.913605 0.483191 -0.932322 7 6 0 1.918446 1.145405 -0.453948 8 1 0 2.078401 2.145006 -0.857509 9 6 0 0.672056 0.810989 0.105647 10 6 0 0.466507 -0.483267 0.612015 11 6 0 -0.829488 -0.898141 1.215785 12 1 0 -0.991260 -1.988940 1.122637 13 1 0 -0.832409 -0.677514 2.302492 14 6 0 -0.379147 1.889177 0.108138 15 1 0 -0.061164 2.755333 0.726512 16 1 0 -0.591801 2.232161 -0.927477 17 16 0 -2.237159 -0.020133 0.475522 18 8 0 -1.632792 1.537609 0.694690 19 8 0 -2.277222 -0.365387 -0.944681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088745 0.000000 3 C 1.392908 2.150820 0.000000 4 H 2.155463 2.477255 1.088817 0.000000 5 C 2.418241 3.403398 1.400468 2.161331 0.000000 6 H 3.404635 4.301657 2.161745 2.490075 1.088316 7 C 2.787321 3.876042 2.416634 3.403495 1.393094 8 H 3.877086 4.965786 3.402495 4.300941 2.150633 9 C 2.428306 3.414406 2.808185 3.897002 2.433873 10 C 1.408325 2.164664 2.434458 3.420388 2.810596 11 C 2.491686 2.684474 3.781032 4.646603 4.298696 12 H 2.632437 2.399122 4.008160 4.692015 4.799048 13 H 3.018784 3.116380 4.271850 5.094322 4.792612 14 C 3.840414 4.727625 4.311689 5.400280 3.778652 15 H 4.467092 5.377563 4.805704 5.871172 4.129091 16 H 4.471173 5.386947 4.794257 5.858768 4.101358 17 S 4.006950 4.353841 5.118377 6.081879 5.285385 18 O 4.322713 4.973613 5.148329 6.214761 4.919824 19 O 4.214264 4.588445 5.165272 6.076559 5.280076 6 7 8 9 10 6 H 0.000000 7 C 2.155928 0.000000 8 H 2.476933 1.089793 0.000000 9 C 3.419426 1.406581 2.164504 0.000000 10 C 3.898910 2.428369 3.415483 1.404905 0.000000 11 C 5.386963 3.809886 4.692026 2.531435 1.488711 12 H 5.864469 4.558084 5.516639 3.411816 2.157052 13 H 5.859685 4.299791 5.140529 3.050440 2.140707 14 C 4.635414 2.479530 2.652822 1.505829 2.568562 15 H 4.869615 2.811443 2.731183 2.168769 3.283303 16 H 4.832970 2.776079 2.672540 2.164350 3.295998 17 S 6.329870 4.414912 5.008878 3.048131 2.746440 18 O 5.875499 3.752931 4.068318 2.487423 2.915104 19 O 6.248726 4.486307 5.028034 3.344442 3.156778 11 12 13 14 15 11 C 0.000000 12 H 1.106657 0.000000 13 H 1.108882 1.771195 0.000000 14 C 3.032957 4.055081 3.407131 0.000000 15 H 3.765313 4.850786 3.855253 1.110732 0.000000 16 H 3.801165 4.709589 4.353942 1.111467 1.814102 17 S 1.816708 2.418104 2.396518 2.689357 3.535698 18 O 2.617196 3.609882 2.851739 1.428030 1.988436 19 O 2.654689 2.926333 3.567778 3.129565 4.176445 16 17 18 19 16 H 0.000000 17 S 3.122249 0.000000 18 O 2.048778 1.685187 0.000000 19 O 3.096482 1.462115 2.593111 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 1.690291 -1.437787 0.179812 2 1 0 1.615217 -2.515297 0.316564 3 6 0 2.920876 -0.867525 -0.137447 4 1 0 3.802841 -1.497050 -0.244027 5 6 0 3.022136 0.516768 -0.323966 6 1 0 3.981756 0.964390 -0.575355 7 6 0 1.890030 1.317570 -0.190688 8 1 0 1.971913 2.393429 -0.343897 9 6 0 0.644189 0.753234 0.137755 10 6 0 0.541153 -0.635899 0.320649 11 6 0 -0.748673 -1.292806 0.668620 12 1 0 -0.777693 -2.342801 0.320255 13 1 0 -0.873527 -1.329560 1.769837 14 6 0 -0.517652 1.703470 0.259000 15 1 0 -0.355712 2.428782 1.084484 16 1 0 -0.674125 2.255328 -0.693012 17 16 0 -2.174364 -0.397344 -0.014004 18 8 0 -1.771153 1.115656 0.608976 19 8 0 -2.048214 -0.408390 -1.470625 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0907442 0.7537084 0.6312858 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 343.7145844445 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\fht14\Labs\Year3\Transition States\Method3\rotatedA_productopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000510 0.000271 0.000664 Ang= 0.10 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) = -0.778559786762E-01 A.U. after 15 cycles NFock= 14 Conv=0.98D-08 -V/T= 0.9977 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 -0.000453623 -0.000045424 0.000076063 2 1 -0.000014897 0.000001540 0.000028072 3 6 0.000360241 0.000199498 -0.000181197 4 1 0.000010884 0.000000421 -0.000007827 5 6 0.000260253 -0.000353824 0.000001256 6 1 0.000001643 -0.000018257 -0.000033641 7 6 -0.000353377 0.000263595 0.000245320 8 1 -0.000019062 0.000018766 0.000009739 9 6 -0.000440730 0.000322142 0.000523529 10 6 0.000534473 -0.000159983 -0.000416403 11 6 0.001620920 -0.000965886 0.001559053 12 1 0.000121226 -0.000268077 -0.000045194 13 1 0.000451206 -0.000132289 0.000504213 14 6 0.000432335 -0.000352526 -0.000517696 15 1 -0.000124018 0.000547844 0.000189484 16 1 -0.000082887 -0.000135490 -0.000038527 17 16 -0.002485751 0.001399103 -0.001072877 18 8 0.000630352 -0.000424688 -0.000064623 19 8 -0.000449186 0.000103536 -0.000758747 ------------------------------------------------------------------- Cartesian Forces: Max 0.002485751 RMS 0.000593732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.009651765 RMS 0.002067973 Search for a local minimum. Step number 56 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 49 53 52 54 55 56 DE= -3.00D-05 DEPred=-8.54D-05 R= 3.51D-01 Trust test= 3.51D-01 RLast= 6.14D-02 DXMaxT set to 2.84D-01 ITU= 0 1 0 -1 1 1 0 -1 1 0 -1 1 0 -1 1 0 -1 1 1 1 ITU= 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 ITU= 1 1 1 0 -1 0 -1 0 -1 1 1 1 0 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00011 0.00918 0.00974 0.01214 0.01688 Eigenvalues --- 0.02136 0.02267 0.02339 0.02824 0.03006 Eigenvalues --- 0.03109 0.04117 0.04935 0.05661 0.06933 Eigenvalues --- 0.07824 0.08987 0.09828 0.10282 0.10938 Eigenvalues --- 0.11028 0.11139 0.11294 0.13470 0.14788 Eigenvalues --- 0.14967 0.15230 0.16592 0.18711 0.20551 Eigenvalues --- 0.21559 0.23822 0.26239 0.26332 0.26812 Eigenvalues --- 0.27369 0.27598 0.27848 0.28034 0.32250 Eigenvalues --- 0.37785 0.40095 0.43516 0.49608 0.55306 Eigenvalues --- 0.59705 0.64200 0.69119 0.71031 1.01442 Eigenvalues --- 7.14210 RFO step: Lambda=-2.35748192D-04 EMin= 1.09641994D-04 Quartic linear search produced a step of -0.39314. Iteration 1 RMS(Cart)= 0.11336741 RMS(Int)= 0.01928407 Iteration 2 RMS(Cart)= 0.03405421 RMS(Int)= 0.00261135 Iteration 3 RMS(Cart)= 0.00123694 RMS(Int)= 0.00251067 Iteration 4 RMS(Cart)= 0.00000881 RMS(Int)= 0.00251067 Iteration 5 RMS(Cart)= 0.00000010 RMS(Int)= 0.00251067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05743 0.00001 -0.00001 0.00015 0.00014 2.05757 R2 2.63221 -0.00018 -0.00036 0.00085 0.00049 2.63270 R3 2.66135 0.00016 0.00032 0.00052 0.00083 2.66218 R4 2.05757 0.00001 0.00001 -0.00016 -0.00016 2.05741 R5 2.64650 -0.00098 0.00038 -0.00149 -0.00111 2.64539 R6 2.05662 0.00001 0.00003 -0.00023 -0.00020 2.05642 R7 2.63257 0.00010 -0.00039 0.00100 0.00061 2.63318 R8 2.05941 0.00001 0.00004 -0.00014 -0.00011 2.05930 R9 2.65805 0.00042 0.00048 -0.00131 -0.00083 2.65723 R10 2.65488 0.00241 0.00002 -0.00064 -0.00061 2.65427 R11 2.84560 0.00226 0.00048 0.00049 0.00096 2.84657 R12 2.81326 -0.00071 0.00017 0.00105 0.00122 2.81448 R13 2.09128 0.00025 -0.00031 0.00315 0.00284 2.09412 R14 2.09548 0.00047 0.00014 0.00025 0.00039 2.09587 R15 2.09898 0.00051 0.00009 0.00093 0.00495 2.10393 R16 2.10037 0.00001 0.00000 0.00020 0.00020 2.10057 R17 2.69859 0.00190 0.00009 -0.00281 -0.00381 2.69478 R18 3.75760 -0.00067 -0.00027 -0.01323 -0.01492 3.74268 R19 3.18454 -0.00010 -0.00042 0.01492 0.01450 3.19904 R20 2.76300 0.00072 0.00011 0.00133 0.00144 2.76444 A1 2.08829 -0.00041 0.00027 -0.00251 -0.00224 2.08605 A2 2.08827 -0.00045 -0.00012 -0.00026 -0.00038 2.08790 A3 2.10661 0.00086 -0.00015 0.00276 0.00260 2.10921 A4 2.09580 0.00017 0.00017 -0.00047 -0.00031 2.09549 A5 2.09311 -0.00033 -0.00003 -0.00026 -0.00030 2.09281 A6 2.09427 0.00015 -0.00013 0.00074 0.00061 2.09488 A7 2.09563 0.00001 -0.00019 0.00118 0.00098 2.09661 A8 2.09059 -0.00004 0.00013 -0.00136 -0.00124 2.08935 A9 2.09697 0.00003 0.00006 0.00020 0.00026 2.09723 A10 2.08630 -0.00071 0.00006 -0.00039 -0.00033 2.08598 A11 2.10772 0.00147 0.00014 0.00029 0.00043 2.10815 A12 2.08916 -0.00076 -0.00020 0.00010 -0.00010 2.08906 A13 2.08526 -0.00190 -0.00046 0.00284 0.00238 2.08764 A14 2.03646 -0.00599 -0.00052 -0.00222 -0.00275 2.03370 A15 2.16143 0.00789 0.00097 -0.00068 0.00028 2.16171 A16 2.08304 -0.00006 0.00037 -0.00425 -0.00389 2.07915 A17 2.07040 -0.00365 0.00014 -0.01156 -0.01143 2.05897 A18 2.12972 0.00371 -0.00051 0.01574 0.01520 2.14492 A19 1.94745 -0.00028 0.00055 -0.00916 -0.00863 1.93882 A20 1.92229 -0.00066 -0.00031 -0.00380 -0.00413 1.91816 A21 1.85273 0.00008 0.00022 -0.00121 -0.00103 1.85170 A22 1.93844 -0.00247 0.00016 0.00443 0.00232 1.94076 A23 1.93154 -0.00063 -0.00021 -0.00263 -0.00343 1.92812 A24 2.02333 0.00965 0.00120 -0.01769 -0.01609 2.00724 A25 1.91014 -0.00032 -0.00040 0.00162 0.00469 1.91483 A26 1.86577 -0.00487 -0.00056 0.02303 0.02382 1.88959 A27 1.93310 -0.00027 0.00059 -0.01790 -0.01731 1.91579 A28 2.08173 0.00215 0.00184 -0.04329 -0.02763 2.05410 A29 2.58988 0.00445 0.00030 0.04880 0.03740 2.62728 D1 -0.00404 0.00024 -0.00001 0.00038 0.00036 -0.00368 D2 3.13370 0.00051 0.00013 0.00068 0.00078 3.13448 D3 -3.14146 -0.00007 -0.00066 0.00444 0.00378 -3.13768 D4 -0.00373 0.00020 -0.00052 0.00474 0.00420 0.00048 D5 -3.13735 -0.00007 -0.00065 -0.00368 -0.00430 3.14154 D6 0.01054 0.00078 -0.00260 0.00969 0.00702 0.01756 D7 0.00008 0.00024 0.00001 -0.00775 -0.00773 -0.00765 D8 -3.13523 0.00109 -0.00194 0.00563 0.00359 -3.13164 D9 -3.13783 -0.00018 0.00076 -0.00311 -0.00234 -3.14017 D10 0.00031 -0.00022 0.00059 0.00084 0.00144 0.00175 D11 -0.00009 0.00010 0.00090 -0.00281 -0.00192 -0.00201 D12 3.13805 0.00006 0.00072 0.00113 0.00185 3.13990 D13 -3.13379 0.00013 0.00034 -0.00659 -0.00625 -3.14004 D14 0.00678 -0.00020 -0.00013 -0.00336 -0.00349 0.00329 D15 0.00436 0.00010 0.00017 -0.00264 -0.00247 0.00188 D16 -3.13826 -0.00024 -0.00031 0.00059 0.00029 -3.13797 D17 -0.01039 0.00065 -0.00038 0.00028 -0.00012 -0.01051 D18 3.14115 0.00027 0.00039 0.00663 0.00699 -3.13505 D19 3.13017 0.00031 -0.00086 0.00351 0.00265 3.13282 D20 -0.00147 -0.00007 -0.00009 0.00986 0.00976 0.00829 D21 0.00689 -0.00066 0.00044 0.00520 0.00564 0.01253 D22 -3.14121 -0.00158 0.00246 -0.00876 -0.00637 3.13561 D23 3.13778 -0.00034 -0.00040 -0.00164 -0.00204 3.13575 D24 -0.01032 -0.00126 0.00163 -0.01560 -0.01404 -0.02436 D25 -1.09898 0.00023 -0.00731 0.20502 0.19556 -0.90342 D26 1.02635 -0.00228 -0.00785 0.20830 0.20075 1.22710 D27 -3.12872 -0.00210 -0.00788 0.22380 0.21779 -2.91093 D28 2.05304 -0.00010 -0.00650 0.21166 0.20299 2.25603 D29 -2.10482 -0.00262 -0.00704 0.21494 0.20817 -1.89664 D30 0.02330 -0.00243 -0.00706 0.23043 0.22522 0.24852 D31 -0.47325 -0.00036 0.00521 -0.13206 -0.12688 -0.60014 D32 1.57973 -0.00086 0.00563 -0.14167 -0.13604 1.44370 D33 2.67481 0.00053 0.00320 -0.11823 -0.11503 2.55977 D34 -1.55539 0.00004 0.00362 -0.12784 -0.12419 -1.67958 D35 -0.64787 -0.00511 0.00502 -0.26404 -0.25549 -0.90336 D36 1.51480 -0.00309 0.00513 -0.26156 -0.25254 1.26227 D37 -0.92623 -0.00216 -0.00409 0.13277 0.12037 -0.80586 D38 -1.32337 0.00086 -0.00893 0.36366 0.36305 -0.96033 Item Value Threshold Converged? Maximum Force 0.009652 0.000450 NO RMS Force 0.002068 0.000300 NO Maximum Displacement 0.431405 0.001800 NO RMS Displacement 0.122680 0.001200 NO Predicted change in Energy=-2.142840D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.538793 -1.419697 0.563543 2 1 0 1.387918 -2.427024 0.948328 3 6 0 2.783001 -1.060127 0.050160 4 1 0 3.597571 -1.782402 0.038379 5 6 0 2.983474 0.230147 -0.454495 6 1 0 3.953505 0.514375 -0.857556 7 6 0 1.935770 1.148657 -0.438014 8 1 0 2.094885 2.151749 -0.833002 9 6 0 0.678264 0.796811 0.083641 10 6 0 0.471957 -0.499849 0.582599 11 6 0 -0.826637 -0.948066 1.157870 12 1 0 -1.007144 -2.020844 0.946725 13 1 0 -0.803538 -0.851763 2.262526 14 6 0 -0.387302 1.860858 0.045838 15 1 0 -0.023691 2.810959 0.498222 16 1 0 -0.715756 2.045176 -0.999982 17 16 0 -2.307888 0.091541 0.614888 18 8 0 -1.542557 1.585372 0.835153 19 8 0 -2.461559 -0.179626 -0.814400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088821 0.000000 3 C 1.393165 2.149738 0.000000 4 H 2.155440 2.475098 1.088735 0.000000 5 C 2.417745 3.402097 1.399883 2.161109 0.000000 6 H 3.404555 4.300614 2.161732 2.490898 1.088212 7 C 2.785166 3.873962 2.415541 3.402887 1.393419 8 H 3.874894 4.963678 3.401415 4.300571 2.150677 9 C 2.425639 3.412390 2.807002 3.895734 2.434069 10 C 1.408766 2.164889 2.436868 3.422072 2.813569 11 C 2.484133 2.671232 3.777442 4.639288 4.301727 12 H 2.643860 2.429260 4.011484 4.699505 4.791180 13 H 2.948832 3.001841 4.219152 5.018235 4.784788 14 C 3.839258 4.727772 4.310800 5.399316 3.777788 15 H 4.510441 5.443501 4.802457 5.867194 4.075697 16 H 4.419609 5.312432 4.794476 5.859465 4.156463 17 S 4.133210 4.484789 5.249991 6.222417 5.400120 18 O 4.312648 4.969891 5.130822 6.196585 4.897426 19 O 4.409004 4.793380 5.387779 6.325282 5.472278 6 7 8 9 10 6 H 0.000000 7 C 2.156290 0.000000 8 H 2.477108 1.089737 0.000000 9 C 3.419478 1.406144 2.164003 0.000000 10 C 3.901778 2.429397 3.415961 1.404581 0.000000 11 C 5.389846 3.817589 4.701885 2.542300 1.489357 12 H 5.855835 4.541363 5.495502 3.394803 2.152615 13 H 5.850702 4.335713 5.196560 3.108227 2.138431 14 C 4.633762 2.477501 2.649195 1.506339 2.568925 15 H 4.788583 2.734827 2.587486 2.172881 3.348766 16 H 4.915855 2.854846 2.817613 2.162393 3.223721 17 S 6.446078 4.498303 5.072007 3.113957 2.842239 18 O 5.849701 3.729670 4.041598 2.473589 2.910361 19 O 6.452640 4.608960 5.118285 3.408577 3.264915 11 12 13 14 15 11 C 0.000000 12 H 1.108159 0.000000 13 H 1.109087 1.771874 0.000000 14 C 3.052816 4.032791 3.527785 0.000000 15 H 3.900016 4.951227 4.139621 1.113354 0.000000 16 H 3.691628 4.517421 4.363934 1.111573 1.819339 17 S 1.889369 2.502842 2.422313 2.672629 3.553364 18 O 2.652357 3.647452 2.919447 1.426017 1.980540 19 O 2.674569 2.933764 3.559252 3.034160 4.075509 16 17 18 19 16 H 0.000000 17 S 2.993222 0.000000 18 O 2.064641 1.692861 0.000000 19 O 2.834081 1.462878 2.584726 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 1.748515 -1.440232 0.127936 2 1 0 1.689784 -2.522107 0.235772 3 6 0 2.981228 -0.841159 -0.121940 4 1 0 3.878079 -1.452824 -0.204809 5 6 0 3.064734 0.548312 -0.270495 6 1 0 4.025584 1.019833 -0.467069 7 6 0 1.912400 1.324616 -0.165161 8 1 0 1.980801 2.405824 -0.282795 9 6 0 0.664772 0.729559 0.092859 10 6 0 0.576875 -0.665180 0.233654 11 6 0 -0.704324 -1.370641 0.514789 12 1 0 -0.725730 -2.366762 0.029710 13 1 0 -0.801754 -1.556804 1.603791 14 6 0 -0.518352 1.657932 0.178861 15 1 0 -0.324227 2.492675 0.889547 16 1 0 -0.763694 2.069031 -0.824334 17 16 0 -2.245269 -0.378165 0.056317 18 8 0 -1.700909 1.078299 0.725769 19 8 0 -2.222796 -0.290482 -1.403758 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1572810 0.7272136 0.6099094 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 342.6176890015 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\fht14\Labs\Year3\Transition States\Method3\rotatedA_productopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999837 -0.016439 -0.007445 0.000135 Ang= -2.07 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) = -0.759781569073E-01 A.U. after 18 cycles NFock= 17 Conv=0.37D-08 -V/T= 0.9978 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 -0.000205790 -0.000623668 -0.000381924 2 1 -0.000037673 0.000032399 0.000093295 3 6 0.000062563 -0.000024748 -0.000006619 4 1 0.000026068 0.000021647 0.000041401 5 6 0.000237148 0.000080503 -0.000034173 6 1 -0.000049772 -0.000052691 -0.000075645 7 6 0.000184096 0.000067953 0.000212825 8 1 0.000019597 -0.000033908 -0.000078866 9 6 -0.000699912 0.000368456 0.000427645 10 6 -0.003775485 0.000895649 -0.000461395 11 6 -0.013067369 0.008455016 0.001591875 12 1 -0.002471199 0.004129960 -0.001679288 13 1 0.000713445 -0.000465401 -0.000828844 14 6 0.001669232 0.000223438 0.000099153 15 1 -0.000608686 -0.000173013 -0.000673076 16 1 -0.000269556 0.000058642 0.000234092 17 16 0.025286544 -0.011711013 0.001312906 18 8 -0.003513954 -0.002381607 0.000195721 19 8 -0.003499296 0.001132387 0.000010917 ------------------------------------------------------------------- Cartesian Forces: Max 0.025286544 RMS 0.004398386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.079372476 RMS 0.015047840 Search for a local minimum. Step number 57 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 49 53 52 54 55 57 56 DE= 1.88D-03 DEPred=-2.14D-04 R=-8.76D+00 Trust test=-8.76D+00 RLast= 7.78D-01 DXMaxT set to 1.42D-01 ITU= -1 0 1 0 -1 1 1 0 -1 1 0 -1 1 0 -1 1 0 -1 1 1 ITU= 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 ITU= 1 1 1 1 0 -1 0 -1 0 -1 1 1 1 0 -1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.76755. Iteration 1 RMS(Cart)= 0.10570765 RMS(Int)= 0.01075250 Iteration 2 RMS(Cart)= 0.01595786 RMS(Int)= 0.00049979 Iteration 3 RMS(Cart)= 0.00036050 RMS(Int)= 0.00043695 Iteration 4 RMS(Cart)= 0.00000062 RMS(Int)= 0.00043695 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05757 0.00001 -0.00011 0.00000 -0.00011 2.05746 R2 2.63270 0.00462 -0.00037 0.00000 -0.00037 2.63233 R3 2.66218 -0.00176 -0.00064 0.00000 -0.00064 2.66154 R4 2.05741 0.00000 0.00012 0.00000 0.00012 2.05753 R5 2.64539 0.00669 0.00085 0.00000 0.00085 2.64624 R6 2.05642 -0.00003 0.00015 0.00000 0.00015 2.05657 R7 2.63318 0.00222 -0.00047 0.00000 -0.00047 2.63271 R8 2.05930 0.00000 0.00008 0.00000 0.00008 2.05939 R9 2.65723 -0.00416 0.00063 0.00000 0.00063 2.65786 R10 2.65427 -0.01598 0.00047 0.00000 0.00047 2.65474 R11 2.84657 -0.02259 -0.00074 0.00000 -0.00074 2.84583 R12 2.81448 0.00893 -0.00094 0.00000 -0.00094 2.81354 R13 2.09412 -0.00328 -0.00218 0.00000 -0.00218 2.09194 R14 2.09587 -0.00085 -0.00030 0.00000 -0.00030 2.09557 R15 2.10393 -0.00322 -0.00380 0.00000 -0.00465 2.09928 R16 2.10057 -0.00013 -0.00015 0.00000 -0.00015 2.10042 R17 2.69478 -0.02326 0.00292 0.00000 0.00307 2.69785 R18 3.74268 0.00996 0.01145 0.00000 0.01182 3.75450 R19 3.19904 -0.00069 -0.01113 0.00000 -0.01113 3.18791 R20 2.76444 0.00015 -0.00111 0.00000 -0.00111 2.76333 A1 2.08605 0.00324 0.00172 0.00000 0.00172 2.08777 A2 2.08790 0.00311 0.00029 0.00000 0.00029 2.08819 A3 2.10921 -0.00635 -0.00200 0.00000 -0.00200 2.10721 A4 2.09549 -0.00123 0.00023 0.00000 0.00023 2.09573 A5 2.09281 0.00249 0.00023 0.00000 0.00023 2.09304 A6 2.09488 -0.00126 -0.00047 0.00000 -0.00047 2.09441 A7 2.09661 -0.00002 -0.00075 0.00000 -0.00075 2.09585 A8 2.08935 0.00001 0.00095 0.00000 0.00095 2.09030 A9 2.09723 0.00001 -0.00020 0.00000 -0.00020 2.09703 A10 2.08598 0.00552 0.00025 0.00000 0.00025 2.08623 A11 2.10815 -0.01114 -0.00033 0.00000 -0.00033 2.10782 A12 2.08906 0.00561 0.00008 0.00000 0.00008 2.08914 A13 2.08764 0.01507 -0.00183 0.00000 -0.00183 2.08581 A14 2.03370 0.04570 0.00211 0.00000 0.00211 2.03582 A15 2.16171 -0.06081 -0.00022 0.00000 -0.00021 2.16149 A16 2.07915 -0.00009 0.00299 0.00000 0.00299 2.08214 A17 2.05897 0.02563 0.00878 0.00000 0.00878 2.06775 A18 2.14492 -0.02552 -0.01167 0.00000 -0.01166 2.13326 A19 1.93882 0.00354 0.00663 0.00000 0.00663 1.94544 A20 1.91816 -0.00083 0.00317 0.00000 0.00317 1.92133 A21 1.85170 0.00062 0.00079 0.00000 0.00080 1.85250 A22 1.94076 0.02592 -0.00178 0.00000 -0.00166 1.93910 A23 1.92812 0.01111 0.00263 0.00000 0.00272 1.93083 A24 2.00724 -0.07937 0.01235 0.00000 0.01218 2.01942 A25 1.91483 -0.00428 -0.00360 0.00000 -0.00402 1.91082 A26 1.88959 0.02729 -0.01828 0.00000 -0.01844 1.87115 A27 1.91579 0.00156 0.01329 0.00000 0.01329 1.92908 A28 2.05410 -0.02222 0.02121 0.00000 0.01865 2.07275 A29 2.62728 -0.03020 -0.02871 0.00000 -0.02693 2.60036 D1 -0.00368 0.00004 -0.00028 0.00000 -0.00027 -0.00395 D2 3.13448 -0.00015 -0.00060 0.00000 -0.00059 3.13388 D3 -3.13768 -0.00023 -0.00290 0.00000 -0.00290 -3.14058 D4 0.00048 -0.00042 -0.00322 0.00000 -0.00322 -0.00275 D5 3.14154 0.00019 0.00330 0.00000 0.00329 -3.13835 D6 0.01756 -0.00043 -0.00539 0.00000 -0.00537 0.01218 D7 -0.00765 0.00046 0.00593 0.00000 0.00593 -0.00172 D8 -3.13164 -0.00016 -0.00275 0.00000 -0.00274 -3.13437 D9 -3.14017 0.00037 0.00179 0.00000 0.00179 -3.13838 D10 0.00175 -0.00008 -0.00110 0.00000 -0.00110 0.00064 D11 -0.00201 0.00018 0.00147 0.00000 0.00148 -0.00054 D12 3.13990 -0.00027 -0.00142 0.00000 -0.00142 3.13848 D13 -3.14004 0.00078 0.00480 0.00000 0.00480 -3.13524 D14 0.00329 0.00049 0.00267 0.00000 0.00267 0.00597 D15 0.00188 0.00033 0.00190 0.00000 0.00190 0.00378 D16 -3.13797 0.00004 -0.00022 0.00000 -0.00023 -3.13820 D17 -0.01051 -0.00055 0.00009 0.00000 0.00010 -0.01042 D18 -3.13505 0.00213 -0.00536 0.00000 -0.00536 -3.14041 D19 3.13282 -0.00084 -0.00203 0.00000 -0.00203 3.13079 D20 0.00829 0.00183 -0.00749 0.00000 -0.00749 0.00080 D21 0.01253 0.00012 -0.00433 0.00000 -0.00433 0.00820 D22 3.13561 0.00133 0.00489 0.00000 0.00490 3.14051 D23 3.13575 -0.00159 0.00156 0.00000 0.00156 3.13731 D24 -0.02436 -0.00038 0.01078 0.00000 0.01079 -0.01357 D25 -0.90342 -0.00760 -0.15010 0.00000 -0.14976 -1.05318 D26 1.22710 0.01236 -0.15408 0.00000 -0.15413 1.07297 D27 -2.91093 -0.00169 -0.16717 0.00000 -0.16748 -3.07840 D28 2.25603 -0.00568 -0.15581 0.00000 -0.15546 2.10057 D29 -1.89664 0.01428 -0.15978 0.00000 -0.15982 -2.05646 D30 0.24852 0.00023 -0.17287 0.00000 -0.17317 0.07535 D31 -0.60014 -0.00278 0.09739 0.00000 0.09740 -0.50274 D32 1.44370 -0.00040 0.10441 0.00000 0.10441 1.54811 D33 2.55977 -0.00373 0.08829 0.00000 0.08830 2.64807 D34 -1.67958 -0.00134 0.09532 0.00000 0.09531 -1.58426 D35 -0.90336 0.02476 0.19610 0.00000 0.19571 -0.70765 D36 1.26227 0.00415 0.19384 0.00000 0.19335 1.45561 D37 -0.80586 0.00161 -0.09239 0.00000 -0.09082 -0.89667 D38 -0.96033 -0.01106 -0.27866 0.00000 -0.28023 -1.24055 Item Value Threshold Converged? Maximum Force 0.079372 0.000450 NO RMS Force 0.015048 0.000300 NO Maximum Displacement 0.339267 0.001800 NO RMS Displacement 0.096247 0.001200 NO Predicted change in Energy=-1.481603D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.520092 -1.420294 0.557637 2 1 0 1.365629 -2.426494 0.943781 3 6 0 2.755619 -1.072729 0.016314 4 1 0 3.562139 -1.803451 -0.016151 5 6 0 2.958315 0.216810 -0.490571 6 1 0 3.921608 0.490241 -0.916811 7 6 0 1.921768 1.146778 -0.449923 8 1 0 2.081804 2.147399 -0.850879 9 6 0 0.672928 0.808621 0.101651 10 6 0 0.466856 -0.486447 0.605514 11 6 0 -0.829624 -0.908796 1.203401 12 1 0 -0.996548 -1.996385 1.081951 13 1 0 -0.825481 -0.717632 2.295721 14 6 0 -0.381161 1.884143 0.096476 15 1 0 -0.050380 2.771150 0.677755 16 1 0 -0.621791 2.191600 -0.944188 17 16 0 -2.247200 -0.000619 0.505313 18 8 0 -1.613691 1.546249 0.732765 19 8 0 -2.311815 -0.323893 -0.919333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088763 0.000000 3 C 1.392968 2.150569 0.000000 4 H 2.155457 2.476754 1.088798 0.000000 5 C 2.418126 3.403097 1.400332 2.161280 0.000000 6 H 3.404618 4.301416 2.161742 2.490267 1.088292 7 C 2.786822 3.875561 2.416381 3.403355 1.393170 8 H 3.876580 4.965301 3.402246 4.300857 2.150643 9 C 2.427689 3.413940 2.807911 3.896708 2.433919 10 C 1.408427 2.164716 2.435019 3.420780 2.811288 11 C 2.489941 2.681407 3.780214 4.644921 4.299419 12 H 2.634438 2.404987 4.008426 4.693045 4.797082 13 H 3.002729 3.090131 4.259820 5.076904 4.791003 14 C 3.840148 4.727662 4.311486 5.400060 3.778455 15 H 4.477613 5.393640 4.804846 5.870159 4.116052 16 H 4.459700 5.370387 4.794300 5.858920 4.113723 17 S 4.026252 4.373746 5.139722 6.104960 5.304380 18 O 4.318755 4.970268 5.144242 6.210522 4.916014 19 O 4.250535 4.627712 5.207214 6.124391 5.315117 6 7 8 9 10 6 H 0.000000 7 C 2.156012 0.000000 8 H 2.476974 1.089780 0.000000 9 C 3.419438 1.406480 2.164388 0.000000 10 C 3.899578 2.428608 3.415594 1.404829 0.000000 11 C 5.387653 3.811695 4.694338 2.533976 1.488861 12 H 5.862305 4.554413 5.512080 3.408254 2.156028 13 H 5.857830 4.308359 5.153814 3.064085 2.140182 14 C 4.635034 2.479060 2.651978 1.505948 2.568648 15 H 4.849936 2.792778 2.696664 2.169468 3.299195 16 H 4.851582 2.793858 2.705566 2.163957 3.280041 17 S 6.349612 4.428237 5.019315 3.056953 2.759016 18 O 5.871609 3.749373 4.065218 2.484155 2.911482 19 O 6.286365 4.506267 5.041415 3.351670 3.173736 11 12 13 14 15 11 C 0.000000 12 H 1.107006 0.000000 13 H 1.108929 1.771358 0.000000 14 C 3.037583 4.050723 3.435598 0.000000 15 H 3.798095 4.877294 3.923034 1.110893 0.000000 16 H 3.777273 4.667430 4.359144 1.111492 1.814686 17 S 1.822535 2.424814 2.396029 2.683575 3.540968 18 O 2.619830 3.612901 2.861690 1.427643 1.986793 19 O 2.654243 2.921009 3.563818 3.103984 4.152598 16 17 18 19 16 H 0.000000 17 S 3.090119 0.000000 18 O 2.052441 1.686971 0.000000 19 O 3.030595 1.462292 2.591185 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 1.699991 -1.438606 0.168450 2 1 0 1.627654 -2.517134 0.298641 3 6 0 2.931713 -0.862738 -0.134197 4 1 0 3.816583 -1.488951 -0.235901 5 6 0 3.030208 0.522749 -0.312115 6 1 0 3.990638 0.975086 -0.551585 7 6 0 1.894119 1.318951 -0.184500 8 1 0 1.973972 2.396068 -0.329627 9 6 0 0.647204 0.748567 0.128633 10 6 0 0.546285 -0.641867 0.301996 11 6 0 -0.742305 -1.308941 0.635546 12 1 0 -0.770983 -2.348044 0.254884 13 1 0 -0.860530 -1.380338 1.735841 14 6 0 -0.518794 1.694802 0.242501 15 1 0 -0.347168 2.446598 1.042144 16 1 0 -0.696652 2.215093 -0.723458 17 16 0 -2.184922 -0.394800 -0.000723 18 8 0 -1.757386 1.106241 0.639556 19 8 0 -2.080776 -0.378625 -1.459212 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1048655 0.7493973 0.6277493 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 343.5913037674 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\rotatedA_productopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.003988 -0.001430 0.000093 Ang= -0.49 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999905 0.012424 0.006007 -0.000026 Ang= 1.58 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) = -0.779053644682E-01 A.U. after 14 cycles NFock= 13 Conv=0.53D-08 -V/T= 0.9977 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 -0.000411618 -0.000155493 -0.000027725 2 1 -0.000016271 0.000007871 0.000045994 3 6 0.000301717 0.000147325 -0.000143872 4 1 0.000016231 0.000003776 0.000003433 5 6 0.000240422 -0.000259455 -0.000002235 6 1 -0.000004559 -0.000023955 -0.000046036 7 6 -0.000234758 0.000217725 0.000236013 8 1 -0.000021087 0.000011793 -0.000010995 9 6 -0.000474638 0.000316051 0.000558421 10 6 0.000140602 -0.000051233 -0.000469269 11 6 -0.000051861 -0.000163030 0.001554609 12 1 -0.000101932 0.000149367 -0.000276619 13 1 0.000633638 -0.000233557 0.000500418 14 6 0.000554976 -0.000237412 -0.000376688 15 1 -0.000181278 0.000546046 0.000095249 16 1 -0.000101930 -0.000123054 -0.000003509 17 16 0.000505512 0.000216799 -0.000496145 18 8 0.000153058 -0.000625823 -0.000215513 19 8 -0.000946223 0.000256260 -0.000925532 ------------------------------------------------------------------- Cartesian Forces: Max 0.001554609 RMS 0.000385219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003211767 RMS 0.000816986 Search for a local minimum. Step number 58 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 49 53 54 55 57 56 58 ITU= 0 -1 0 1 0 -1 1 1 0 -1 1 0 -1 1 0 -1 1 0 -1 1 ITU= 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 ITU= 1 1 1 1 1 0 -1 0 -1 0 -1 1 1 1 0 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00016 0.00888 0.00979 0.01214 0.01759 Eigenvalues --- 0.02156 0.02271 0.02341 0.02835 0.03009 Eigenvalues --- 0.03245 0.04016 0.04999 0.05580 0.06061 Eigenvalues --- 0.07778 0.09194 0.09837 0.10269 0.10938 Eigenvalues --- 0.11036 0.11138 0.11342 0.13544 0.14706 Eigenvalues --- 0.14792 0.15084 0.16592 0.18689 0.20868 Eigenvalues --- 0.21945 0.23602 0.26228 0.26334 0.26847 Eigenvalues --- 0.27467 0.27627 0.27916 0.28036 0.32175 Eigenvalues --- 0.39135 0.40104 0.43583 0.50341 0.54972 Eigenvalues --- 0.63747 0.64181 0.67408 0.79462 0.98574 Eigenvalues --- 10.67391 RFO step: Lambda=-2.02906926D-04 EMin= 1.56089374D-04 Quartic linear search produced a step of 0.14336. Iteration 1 RMS(Cart)= 0.07978291 RMS(Int)= 0.00579887 Iteration 2 RMS(Cart)= 0.00850381 RMS(Int)= 0.00140920 Iteration 3 RMS(Cart)= 0.00007666 RMS(Int)= 0.00140821 Iteration 4 RMS(Cart)= 0.00000063 RMS(Int)= 0.00140821 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05746 0.00001 0.00000 -0.00005 -0.00005 2.05741 R2 2.63233 0.00023 0.00002 0.00245 0.00246 2.63479 R3 2.66154 0.00003 0.00003 -0.00015 -0.00012 2.66142 R4 2.05753 0.00001 -0.00001 -0.00021 -0.00022 2.05732 R5 2.64624 -0.00025 -0.00004 -0.00169 -0.00173 2.64451 R6 2.05657 0.00001 -0.00001 -0.00009 -0.00010 2.05647 R7 2.63271 0.00026 0.00002 0.00251 0.00253 2.63524 R8 2.05939 0.00001 0.00000 0.00009 0.00009 2.05947 R9 2.65786 0.00004 -0.00003 0.00021 0.00019 2.65805 R10 2.65474 0.00087 -0.00002 0.00237 0.00236 2.65710 R11 2.84583 0.00004 0.00003 -0.00287 -0.00284 2.84299 R12 2.81354 0.00037 0.00004 -0.00017 -0.00013 2.81341 R13 2.09194 -0.00010 0.00009 0.00018 0.00028 2.09222 R14 2.09557 0.00046 0.00001 0.00030 0.00031 2.09588 R15 2.09928 0.00026 0.00004 0.00485 0.00711 2.10639 R16 2.10042 -0.00001 0.00001 0.00283 0.00283 2.10325 R17 2.69785 -0.00073 -0.00010 -0.00136 -0.00212 2.69574 R18 3.75450 0.00030 -0.00045 -0.01163 -0.01285 3.74165 R19 3.18791 -0.00008 0.00048 0.00620 0.00668 3.19459 R20 2.76333 0.00089 0.00005 0.00099 0.00104 2.76437 A1 2.08777 -0.00008 -0.00007 -0.00136 -0.00143 2.08634 A2 2.08819 -0.00014 -0.00001 0.00003 0.00002 2.08821 A3 2.10721 0.00023 0.00009 0.00133 0.00141 2.10862 A4 2.09573 0.00004 -0.00001 -0.00042 -0.00042 2.09530 A5 2.09304 -0.00005 -0.00001 -0.00095 -0.00098 2.09207 A6 2.09441 0.00002 0.00002 0.00138 0.00140 2.09581 A7 2.09585 0.00000 0.00003 0.00122 0.00126 2.09711 A8 2.09030 -0.00003 -0.00004 -0.00040 -0.00045 2.08985 A9 2.09703 0.00002 0.00001 -0.00081 -0.00080 2.09622 A10 2.08623 -0.00015 -0.00001 -0.00181 -0.00182 2.08440 A11 2.10782 0.00033 0.00001 0.00211 0.00213 2.10995 A12 2.08914 -0.00019 0.00000 -0.00030 -0.00031 2.08882 A13 2.08581 -0.00037 0.00008 -0.00218 -0.00214 2.08367 A14 2.03582 -0.00127 -0.00009 -0.00421 -0.00436 2.03146 A15 2.16149 0.00164 0.00001 0.00620 0.00615 2.16764 A16 2.08214 -0.00011 -0.00013 0.00015 0.00002 2.08216 A17 2.06775 -0.00113 -0.00038 -0.00860 -0.00899 2.05876 A18 2.13326 0.00123 0.00051 0.00842 0.00892 2.14219 A19 1.94544 0.00002 -0.00029 -0.00264 -0.00294 1.94251 A20 1.92133 -0.00090 -0.00014 -0.00559 -0.00573 1.91560 A21 1.85250 0.00017 -0.00003 0.00291 0.00286 1.85536 A22 1.93910 0.00015 0.00009 0.02470 0.02375 1.96285 A23 1.93083 0.00081 -0.00010 -0.00447 -0.00493 1.92590 A24 2.01942 0.00067 -0.00056 -0.01578 -0.01597 2.00345 A25 1.91082 -0.00074 0.00010 -0.00636 -0.00448 1.90634 A26 1.87115 -0.00155 0.00077 0.01084 0.01225 1.88340 A27 1.92908 -0.00019 -0.00058 -0.00976 -0.01033 1.91874 A28 2.07275 -0.00066 -0.00129 -0.02890 -0.02226 2.05049 A29 2.60036 0.00047 0.00150 0.02941 0.02414 2.62450 D1 -0.00395 0.00021 0.00001 0.00369 0.00369 -0.00026 D2 3.13388 0.00043 0.00003 0.00622 0.00624 3.14012 D3 -3.14058 -0.00010 0.00013 0.00333 0.00346 -3.13712 D4 -0.00275 0.00012 0.00014 0.00587 0.00601 0.00326 D5 -3.13835 -0.00004 -0.00014 -0.00830 -0.00844 3.13639 D6 0.01218 0.00061 0.00024 -0.00443 -0.00422 0.00796 D7 -0.00172 0.00027 -0.00026 -0.00795 -0.00822 -0.00994 D8 -3.13437 0.00092 0.00012 -0.00408 -0.00399 -3.13837 D9 -3.13838 -0.00010 -0.00008 0.00006 -0.00003 -3.13840 D10 0.00064 -0.00020 0.00005 0.00281 0.00286 0.00350 D11 -0.00054 0.00011 -0.00006 0.00260 0.00252 0.00198 D12 3.13848 0.00002 0.00006 0.00534 0.00540 -3.13930 D13 -3.13524 0.00022 -0.00021 -0.00672 -0.00696 3.14099 D14 0.00597 -0.00012 -0.00012 -0.00938 -0.00951 -0.00354 D15 0.00378 0.00013 -0.00008 -0.00397 -0.00407 -0.00029 D16 -3.13820 -0.00021 0.00001 -0.00663 -0.00662 3.13837 D17 -0.01042 0.00051 0.00000 0.00724 0.00724 -0.00317 D18 -3.14041 0.00049 0.00023 0.02529 0.02545 -3.11496 D19 3.13079 0.00017 0.00009 0.00458 0.00468 3.13547 D20 0.00080 0.00015 0.00033 0.02263 0.02289 0.02369 D21 0.00820 -0.00058 0.00019 0.00140 0.00159 0.00980 D22 3.14051 -0.00127 -0.00021 -0.00272 -0.00294 3.13756 D23 3.13731 -0.00058 -0.00007 -0.01810 -0.01821 3.11910 D24 -0.01357 -0.00126 -0.00047 -0.02222 -0.02274 -0.03631 D25 -1.05318 -0.00061 0.00657 0.12380 0.12913 -0.92405 D26 1.07297 -0.00089 0.00668 0.12951 0.13633 1.20930 D27 -3.07840 -0.00181 0.00721 0.12863 0.13692 -2.94148 D28 2.10057 -0.00062 0.00681 0.14278 0.14837 2.24895 D29 -2.05646 -0.00090 0.00693 0.14849 0.15557 -1.90089 D30 0.07535 -0.00182 0.00746 0.14761 0.15617 0.23152 D31 -0.50274 -0.00058 -0.00423 -0.08464 -0.08887 -0.59162 D32 1.54811 -0.00092 -0.00453 -0.08621 -0.09074 1.45737 D33 2.64807 0.00010 -0.00383 -0.08060 -0.08444 2.56363 D34 -1.58426 -0.00025 -0.00414 -0.08217 -0.08631 -1.67057 D35 -0.70765 -0.00290 -0.00857 -0.16230 -0.16904 -0.87669 D36 1.45561 -0.00260 -0.00849 -0.17061 -0.17705 1.27857 D37 -0.89667 -0.00321 0.00424 0.04424 0.04401 -0.85267 D38 -1.24055 0.00059 0.01187 0.21383 0.23018 -1.01038 Item Value Threshold Converged? Maximum Force 0.003212 0.000450 NO RMS Force 0.000817 0.000300 NO Maximum Displacement 0.315562 0.001800 NO RMS Displacement 0.084326 0.001200 NO Predicted change in Energy=-1.739611D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.536484 -1.421317 0.564633 2 1 0 1.385955 -2.427791 0.951542 3 6 0 2.778059 -1.065292 0.039540 4 1 0 3.589377 -1.790925 0.018245 5 6 0 2.978583 0.225977 -0.461237 6 1 0 3.944841 0.507975 -0.874865 7 6 0 1.935234 1.150618 -0.427912 8 1 0 2.097163 2.154977 -0.818758 9 6 0 0.678518 0.802683 0.099416 10 6 0 0.474219 -0.497117 0.595233 11 6 0 -0.822874 -0.943498 1.173854 12 1 0 -1.008378 -2.015036 0.966046 13 1 0 -0.796140 -0.840507 2.277833 14 6 0 -0.384082 1.866677 0.052982 15 1 0 -0.047026 2.825467 0.510767 16 1 0 -0.699250 2.053222 -0.998026 17 16 0 -2.283080 0.070177 0.586884 18 8 0 -1.553603 1.577735 0.816983 19 8 0 -2.454933 -0.187777 -0.842741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088736 0.000000 3 C 1.394269 2.150838 0.000000 4 H 2.156275 2.476230 1.088684 0.000000 5 C 2.417776 3.402190 1.399416 2.161219 0.000000 6 H 3.405071 4.301439 2.161640 2.491774 1.088239 7 C 2.785498 3.874224 2.416428 3.404104 1.394507 8 H 3.875308 4.964025 3.401534 4.300863 2.150759 9 C 2.428725 3.415047 2.810870 3.899550 2.436642 10 C 1.408363 2.164652 2.437067 3.422143 2.812620 11 C 2.483149 2.670481 3.777330 4.639130 4.300264 12 H 2.643852 2.429693 4.012173 4.699777 4.791152 13 H 2.951869 3.006669 4.223196 5.024122 4.784186 14 C 3.842039 4.731056 4.312280 5.400707 3.776749 15 H 4.532723 5.463006 4.831270 5.897210 4.105661 16 H 4.417333 5.313038 4.784700 5.848299 4.141669 17 S 4.100502 4.453610 5.215746 6.186502 5.367303 18 O 4.313540 4.970245 5.133547 6.199685 4.899164 19 O 4.408370 4.794740 5.378908 6.312295 5.462585 6 7 8 9 10 6 H 0.000000 7 C 2.156682 0.000000 8 H 2.475819 1.089825 0.000000 9 C 3.421248 1.406580 2.164324 0.000000 10 C 3.900848 2.428254 3.415687 1.406077 0.000000 11 C 5.388425 3.815512 4.700816 2.541209 1.488795 12 H 5.855674 4.541953 5.497174 3.396499 2.153991 13 H 5.851052 4.329669 5.189702 3.101643 2.136088 14 C 4.631041 2.474515 2.645680 1.504446 2.572594 15 H 4.819310 2.759636 2.610505 2.187985 3.364282 16 H 4.895971 2.842574 2.804000 2.160202 3.227961 17 S 6.412128 4.471167 5.050619 3.089540 2.815066 18 O 5.851463 3.728830 4.041899 2.469407 2.909681 19 O 6.437562 4.608356 5.119634 3.418653 3.277711 11 12 13 14 15 11 C 0.000000 12 H 1.107154 0.000000 13 H 1.109094 1.773513 0.000000 14 C 3.057119 4.036227 3.528256 0.000000 15 H 3.904705 4.956001 4.138002 1.114653 0.000000 16 H 3.703064 4.528120 4.371991 1.112991 1.816098 17 S 1.871971 2.473206 2.428918 2.668081 3.549275 18 O 2.649139 3.636962 2.925017 1.426522 1.979994 19 O 2.702108 2.950103 3.593832 3.051479 4.087742 16 17 18 19 16 H 0.000000 17 S 2.992144 0.000000 18 O 2.061617 1.690506 0.000000 19 O 2.851073 1.462841 2.585365 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 1.742348 -1.439445 0.130171 2 1 0 1.684282 -2.520806 0.242569 3 6 0 2.972873 -0.841348 -0.138291 4 1 0 3.867593 -1.454165 -0.234026 5 6 0 3.055091 0.547840 -0.285813 6 1 0 4.012595 1.019303 -0.498353 7 6 0 1.905005 1.326221 -0.159026 8 1 0 1.974965 2.407669 -0.274330 9 6 0 0.658297 0.733848 0.111683 10 6 0 0.573893 -0.662670 0.251918 11 6 0 -0.705091 -1.366748 0.543439 12 1 0 -0.733699 -2.363926 0.063223 13 1 0 -0.795248 -1.543915 1.634573 14 6 0 -0.520886 1.664603 0.192792 15 1 0 -0.351847 2.505086 0.905158 16 1 0 -0.757053 2.078545 -0.813004 17 16 0 -2.219884 -0.387160 0.043356 18 8 0 -1.711124 1.077832 0.716239 19 8 0 -2.222954 -0.291212 -1.416332 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1423677 0.7315255 0.6134670 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 342.6984888714 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\fht14\Labs\Year3\Transition States\Method3\rotatedA_productopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999909 -0.012094 -0.005931 -0.000683 Ang= -1.55 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) = -0.770837323522E-01 A.U. after 16 cycles NFock= 15 Conv=0.10D-07 -V/T= 0.9978 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 0.000558969 0.000196351 -0.000496650 2 1 -0.000053089 -0.000014938 -0.000064301 3 6 -0.000612949 -0.000077571 0.000398568 4 1 -0.000008782 -0.000002771 -0.000054132 5 6 -0.000346006 0.000589018 0.000250575 6 1 -0.000021595 -0.000032901 0.000008590 7 6 0.000295004 -0.000502149 0.000070737 8 1 -0.000010794 -0.000040074 -0.000027727 9 6 0.001666156 -0.000164966 -0.000007677 10 6 -0.002418569 0.001258898 -0.000803948 11 6 -0.010158819 0.006818958 -0.002308065 12 1 -0.001380658 0.002430973 -0.000842163 13 1 -0.000550466 0.000116026 -0.001021345 14 6 -0.000526411 0.001346618 0.000042408 15 1 0.000574116 -0.001784088 -0.000764949 16 1 0.000122072 0.000072302 0.000318812 17 16 0.014712254 -0.008092116 0.004386858 18 8 -0.001987518 -0.001980981 -0.000095276 19 8 0.000147084 -0.000136589 0.001009686 ------------------------------------------------------------------- Cartesian Forces: Max 0.014712254 RMS 0.002944678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056235515 RMS 0.011318096 Search for a local minimum. Step number 59 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 49 53 54 55 57 56 59 58 DE= 8.22D-04 DEPred=-1.74D-04 R=-4.72D+00 Trust test=-4.72D+00 RLast= 5.25D-01 DXMaxT set to 7.11D-02 ITU= -1 0 -1 0 1 0 -1 1 1 0 -1 1 0 -1 1 0 -1 1 0 -1 ITU= 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 1 1 1 1 1 1 0 -1 0 -1 0 -1 1 1 1 0 -1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.77801. Iteration 1 RMS(Cart)= 0.07005280 RMS(Int)= 0.00335072 Iteration 2 RMS(Cart)= 0.00569024 RMS(Int)= 0.00023765 Iteration 3 RMS(Cart)= 0.00004142 RMS(Int)= 0.00023607 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00023607 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05741 0.00000 0.00004 0.00000 0.00004 2.05745 R2 2.63479 0.00274 -0.00191 0.00000 -0.00191 2.63287 R3 2.66142 -0.00164 0.00009 0.00000 0.00009 2.66151 R4 2.05732 0.00000 0.00017 0.00000 0.00017 2.05748 R5 2.64451 0.00500 0.00135 0.00000 0.00135 2.64586 R6 2.05647 -0.00003 0.00008 0.00000 0.00008 2.05655 R7 2.63524 0.00087 -0.00197 0.00000 -0.00197 2.63327 R8 2.05947 -0.00003 -0.00007 0.00000 -0.00007 2.05940 R9 2.65805 -0.00359 -0.00015 0.00000 -0.00015 2.65790 R10 2.65710 -0.01462 -0.00183 0.00000 -0.00184 2.65526 R11 2.84299 -0.01684 0.00221 0.00000 0.00221 2.84520 R12 2.81341 0.00610 0.00010 0.00000 0.00010 2.81351 R13 2.09222 -0.00196 -0.00022 0.00000 -0.00022 2.09200 R14 2.09588 -0.00102 -0.00024 0.00000 -0.00024 2.09564 R15 2.10639 -0.00426 -0.00553 0.00000 -0.00596 2.10043 R16 2.10325 -0.00032 -0.00220 0.00000 -0.00220 2.10104 R17 2.69574 -0.01366 0.00165 0.00000 0.00175 2.69748 R18 3.74165 0.00723 0.01000 0.00000 0.01017 3.75182 R19 3.19459 0.00019 -0.00520 0.00000 -0.00520 3.18940 R20 2.76437 -0.00098 -0.00081 0.00000 -0.00081 2.76356 A1 2.08634 0.00252 0.00111 0.00000 0.00111 2.08746 A2 2.08821 0.00246 -0.00002 0.00000 -0.00002 2.08819 A3 2.10862 -0.00498 -0.00109 0.00000 -0.00109 2.10753 A4 2.09530 -0.00088 0.00033 0.00000 0.00033 2.09563 A5 2.09207 0.00180 0.00076 0.00000 0.00076 2.09283 A6 2.09581 -0.00092 -0.00109 0.00000 -0.00109 2.09472 A7 2.09711 0.00005 -0.00098 0.00000 -0.00098 2.09613 A8 2.08985 -0.00014 0.00035 0.00000 0.00035 2.09020 A9 2.09622 0.00010 0.00063 0.00000 0.00062 2.09685 A10 2.08440 0.00432 0.00142 0.00000 0.00142 2.08582 A11 2.10995 -0.00865 -0.00166 0.00000 -0.00166 2.10829 A12 2.08882 0.00433 0.00024 0.00000 0.00024 2.08907 A13 2.08367 0.01183 0.00167 0.00000 0.00167 2.08534 A14 2.03146 0.03532 0.00339 0.00000 0.00340 2.03486 A15 2.16764 -0.04721 -0.00478 0.00000 -0.00477 2.16287 A16 2.08216 0.00014 -0.00002 0.00000 -0.00002 2.08215 A17 2.05876 0.02089 0.00699 0.00000 0.00700 2.06575 A18 2.14219 -0.02100 -0.00694 0.00000 -0.00694 2.13524 A19 1.94251 0.00204 0.00228 0.00000 0.00229 1.94479 A20 1.91560 0.00098 0.00446 0.00000 0.00446 1.92006 A21 1.85536 0.00021 -0.00223 0.00000 -0.00223 1.85314 A22 1.96285 0.01683 -0.01848 0.00000 -0.01842 1.94443 A23 1.92590 0.00543 0.00384 0.00000 0.00389 1.92979 A24 2.00345 -0.05624 0.01243 0.00000 0.01233 2.01578 A25 1.90634 -0.00101 0.00348 0.00000 0.00326 1.90960 A26 1.88340 0.02255 -0.00953 0.00000 -0.00961 1.87379 A27 1.91874 0.00075 0.00804 0.00000 0.00804 1.92678 A28 2.05049 -0.01136 0.01732 0.00000 0.01593 2.06642 A29 2.62450 -0.01884 -0.01878 0.00000 -0.01775 2.60675 D1 -0.00026 -0.00037 -0.00287 0.00000 -0.00287 -0.00313 D2 3.14012 -0.00108 -0.00485 0.00000 -0.00485 3.13527 D3 -3.13712 0.00000 -0.00269 0.00000 -0.00269 -3.13982 D4 0.00326 -0.00072 -0.00468 0.00000 -0.00468 -0.00141 D5 3.13639 0.00029 0.00657 0.00000 0.00657 -3.14023 D6 0.00796 -0.00159 0.00328 0.00000 0.00329 0.01125 D7 -0.00994 -0.00007 0.00639 0.00000 0.00639 -0.00355 D8 -3.13837 -0.00195 0.00311 0.00000 0.00311 -3.13525 D9 -3.13840 0.00065 0.00002 0.00000 0.00002 -3.13838 D10 0.00350 0.00032 -0.00222 0.00000 -0.00222 0.00128 D11 0.00198 -0.00007 -0.00196 0.00000 -0.00196 0.00002 D12 -3.13930 -0.00040 -0.00420 0.00000 -0.00421 3.13968 D13 3.14099 0.00036 0.00541 0.00000 0.00542 -3.13678 D14 -0.00354 0.00087 0.00740 0.00000 0.00740 0.00386 D15 -0.00029 0.00003 0.00317 0.00000 0.00317 0.00288 D16 3.13837 0.00054 0.00515 0.00000 0.00515 -3.13967 D17 -0.00317 -0.00169 -0.00563 0.00000 -0.00564 -0.00881 D18 -3.11496 0.00098 -0.01980 0.00000 -0.01979 -3.13474 D19 3.13547 -0.00118 -0.00364 0.00000 -0.00365 3.13182 D20 0.02369 0.00149 -0.01781 0.00000 -0.01780 0.00589 D21 0.00980 0.00131 -0.00124 0.00000 -0.00124 0.00856 D22 3.13756 0.00363 0.00229 0.00000 0.00229 3.13986 D23 3.11910 0.00002 0.01416 0.00000 0.01417 3.13328 D24 -0.03631 0.00234 0.01769 0.00000 0.01770 -0.01861 D25 -0.92405 -0.00381 -0.10046 0.00000 -0.10026 -1.02431 D26 1.20930 0.01058 -0.10606 0.00000 -0.10608 1.10322 D27 -2.94148 0.00361 -0.10653 0.00000 -0.10670 -3.04818 D28 2.24895 -0.00221 -0.11543 0.00000 -0.11524 2.13371 D29 -1.90089 0.01218 -0.12104 0.00000 -0.12106 -2.02195 D30 0.23152 0.00521 -0.12150 0.00000 -0.12168 0.10984 D31 -0.59162 -0.00075 0.06914 0.00000 0.06914 -0.52247 D32 1.45737 0.00136 0.07059 0.00000 0.07059 1.52797 D33 2.56363 -0.00289 0.06570 0.00000 0.06570 2.62932 D34 -1.67057 -0.00077 0.06715 0.00000 0.06715 -1.60342 D35 -0.87669 0.02339 0.13151 0.00000 0.13130 -0.74539 D36 1.27857 0.00879 0.13774 0.00000 0.13748 1.41605 D37 -0.85267 0.00974 -0.03424 0.00000 -0.03344 -0.88610 D38 -1.01038 -0.00932 -0.17908 0.00000 -0.17988 -1.19026 Item Value Threshold Converged? Maximum Force 0.056236 0.000450 NO RMS Force 0.011318 0.000300 NO Maximum Displacement 0.247747 0.001800 NO RMS Displacement 0.066628 0.001200 NO Predicted change in Energy=-4.508151D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.523005 -1.420387 0.559139 2 1 0 1.369269 -2.426631 0.945441 3 6 0 2.759817 -1.071262 0.021020 4 1 0 3.567205 -1.801080 -0.009279 5 6 0 2.962238 0.218636 -0.484501 6 1 0 3.926146 0.493719 -0.908251 7 6 0 1.924451 1.147718 -0.445077 8 1 0 2.085079 2.149148 -0.843798 9 6 0 0.673905 0.807707 0.101525 10 6 0 0.468007 -0.488384 0.603597 11 6 0 -0.828591 -0.915744 1.197617 12 1 0 -1.000015 -2.000332 1.056844 13 1 0 -0.819018 -0.744095 2.293177 14 6 0 -0.381923 1.880976 0.087603 15 1 0 -0.048809 2.784996 0.641868 16 1 0 -0.639575 2.161936 -0.956825 17 16 0 -2.251877 0.012246 0.522042 18 8 0 -1.601078 1.552210 0.753317 19 8 0 -2.339169 -0.295130 -0.905038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088757 0.000000 3 C 1.393257 2.150629 0.000000 4 H 2.155639 2.476636 1.088773 0.000000 5 C 2.418051 3.402899 1.400129 2.161266 0.000000 6 H 3.404721 4.301423 2.161720 2.490601 1.088280 7 C 2.786534 3.875273 2.416393 3.403523 1.393467 8 H 3.876305 4.965030 3.402091 4.300863 2.150670 9 C 2.427917 3.414186 2.808564 3.897336 2.434522 10 C 1.408413 2.164702 2.435475 3.421084 2.811587 11 C 2.488438 2.678986 3.779582 4.643645 4.299619 12 H 2.636224 2.409907 4.009045 4.694233 4.795729 13 H 2.991543 3.071794 4.251799 5.065320 4.789597 14 C 3.840585 4.728429 4.311691 5.400235 3.778107 15 H 4.490288 5.409636 4.810879 5.876363 4.113553 16 H 4.450611 5.358080 4.792246 5.856649 4.119777 17 S 4.037765 4.386352 5.151902 6.118183 5.314388 18 O 4.316704 4.969009 5.141622 6.207838 4.912684 19 O 4.280935 4.660480 5.240193 6.160805 5.342819 6 7 8 9 10 6 H 0.000000 7 C 2.156161 0.000000 8 H 2.476717 1.089790 0.000000 9 C 3.419840 1.406501 2.164373 0.000000 10 C 3.899864 2.428534 3.415619 1.405105 0.000000 11 C 5.387838 3.812553 4.695787 2.535586 1.488846 12 H 5.860799 4.551757 5.508941 3.405837 2.155577 13 H 5.856441 4.313190 5.161903 3.072498 2.139276 14 C 4.634185 2.478059 2.650571 1.505614 2.569532 15 H 4.842839 2.784939 2.676749 2.173467 3.314148 16 H 4.861185 2.804417 2.727028 2.163162 3.268922 17 S 6.359680 4.434674 5.024048 3.061012 2.766776 18 O 5.867830 3.745547 4.061387 2.480860 2.909906 19 O 6.314782 4.524580 5.054920 3.362742 3.192736 11 12 13 14 15 11 C 0.000000 12 H 1.107039 0.000000 13 H 1.108966 1.771838 0.000000 14 C 3.041921 4.047965 3.456386 0.000000 15 H 3.822615 4.896566 3.971715 1.111497 0.000000 16 H 3.761577 4.637807 4.363454 1.111824 1.814670 17 S 1.828472 2.429740 2.400428 2.679107 3.543446 18 O 2.623916 3.615793 2.873291 1.427445 1.985376 19 O 2.662361 2.924043 3.569454 3.090564 4.138338 16 17 18 19 16 H 0.000000 17 S 3.067203 0.000000 18 O 2.054468 1.687755 0.000000 19 O 2.988055 1.462414 2.589900 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 1.707473 -1.438921 0.160379 2 1 0 1.637826 -2.518074 0.286753 3 6 0 2.939172 -0.858669 -0.135241 4 1 0 3.825928 -1.482332 -0.235911 5 6 0 3.034693 0.527649 -0.306591 6 1 0 3.994668 0.983804 -0.540522 7 6 0 1.895900 1.320470 -0.178779 8 1 0 1.974074 2.398571 -0.317445 9 6 0 0.648770 0.745733 0.125505 10 6 0 0.550855 -0.646069 0.291703 11 6 0 -0.735945 -1.320821 0.616541 12 1 0 -0.765199 -2.351472 0.213505 13 1 0 -0.847826 -1.415636 1.715768 14 6 0 -0.519850 1.689006 0.232449 15 1 0 -0.347734 2.461301 1.013065 16 1 0 -0.711090 2.186212 -0.743445 17 16 0 -2.189733 -0.393925 0.007714 18 8 0 -1.748265 1.099595 0.658116 19 8 0 -2.108150 -0.358324 -1.451989 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1122815 0.7463727 0.6253347 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 343.4566553855 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\rotatedA_productopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002736 -0.001167 -0.000124 Ang= -0.34 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 0.009352 0.004762 0.000564 Ang= 1.20 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) = -0.779358547940E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9977 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 -0.000198943 -0.000068032 -0.000135677 2 1 -0.000022864 0.000002630 0.000023710 3 6 0.000102409 0.000097301 -0.000023807 4 1 0.000011632 0.000001648 -0.000008922 5 6 0.000103075 -0.000072800 0.000055872 6 1 -0.000005123 -0.000024798 -0.000034989 7 6 -0.000118692 0.000052620 0.000198793 8 1 -0.000022639 0.000002902 -0.000015039 9 6 -0.000001652 0.000195196 0.000482423 10 6 -0.000128247 0.000174747 -0.000550005 11 6 -0.001463293 0.000749101 0.000672783 12 1 -0.000226891 0.000386344 -0.000329058 13 1 0.000417425 -0.000179645 0.000278632 14 6 0.000259897 0.000133640 -0.000281341 15 1 0.000001356 0.000115856 -0.000066999 16 1 -0.000041862 -0.000103982 0.000058974 17 16 0.002012634 -0.000811821 0.000566814 18 8 -0.000073176 -0.000818029 -0.000287497 19 8 -0.000605047 0.000167122 -0.000604666 ------------------------------------------------------------------- Cartesian Forces: Max 0.002012634 RMS 0.000444801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006553463 RMS 0.001191489 Search for a local minimum. Step number 60 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 49 53 55 57 56 59 58 60 ITU= 0 -1 0 -1 0 1 0 -1 1 1 0 -1 1 0 -1 1 0 -1 1 0 ITU= -1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 1 1 1 1 1 1 0 -1 0 -1 0 -1 1 1 1 0 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00055 0.00883 0.00976 0.01199 0.01631 Eigenvalues --- 0.01877 0.02225 0.02339 0.02832 0.02964 Eigenvalues --- 0.03017 0.03890 0.04903 0.05444 0.05970 Eigenvalues --- 0.07793 0.09145 0.09899 0.10269 0.10937 Eigenvalues --- 0.11018 0.11136 0.11403 0.12930 0.13824 Eigenvalues --- 0.14792 0.15022 0.16587 0.18295 0.20894 Eigenvalues --- 0.22482 0.23548 0.26232 0.26334 0.26838 Eigenvalues --- 0.27467 0.27666 0.27994 0.28048 0.31473 Eigenvalues --- 0.38354 0.40130 0.43367 0.50619 0.56146 Eigenvalues --- 0.62650 0.63969 0.64674 0.73282 0.95247 Eigenvalues --- 10.61142 RFO step: Lambda=-2.05367880D-04 EMin= 5.53018408D-04 Quartic linear search produced a step of 0.03278. Iteration 1 RMS(Cart)= 0.04814919 RMS(Int)= 0.00185117 Iteration 2 RMS(Cart)= 0.00220822 RMS(Int)= 0.00019932 Iteration 3 RMS(Cart)= 0.00000841 RMS(Int)= 0.00019922 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00019922 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05745 0.00001 0.00000 -0.00029 -0.00029 2.05716 R2 2.63287 0.00046 0.00002 0.00345 0.00346 2.63633 R3 2.66151 -0.00020 0.00000 -0.00180 -0.00180 2.65972 R4 2.05748 0.00001 0.00000 -0.00011 -0.00011 2.05737 R5 2.64586 0.00042 -0.00001 -0.00125 -0.00127 2.64459 R6 2.05655 0.00000 0.00000 0.00012 0.00012 2.05667 R7 2.63327 0.00024 0.00002 0.00325 0.00327 2.63654 R8 2.05940 0.00000 0.00000 0.00032 0.00032 2.05972 R9 2.65790 -0.00044 0.00000 0.00142 0.00143 2.65933 R10 2.65526 -0.00130 0.00002 0.00326 0.00329 2.65855 R11 2.84520 -0.00202 -0.00002 -0.00617 -0.00619 2.83901 R12 2.81351 0.00108 0.00000 -0.00116 -0.00116 2.81235 R13 2.09200 -0.00030 0.00000 -0.00411 -0.00410 2.08790 R14 2.09564 0.00025 0.00000 0.00026 0.00026 2.09590 R15 2.10043 -0.00039 0.00004 0.00952 0.00997 2.11039 R16 2.10104 -0.00007 0.00002 0.00396 0.00398 2.10502 R17 2.69748 -0.00206 -0.00001 -0.00038 -0.00035 2.69713 R18 3.75182 0.00105 -0.00009 0.00066 0.00031 3.75213 R19 3.18940 0.00005 0.00005 -0.01377 -0.01372 3.17567 R20 2.76356 0.00059 0.00001 0.00028 0.00029 2.76385 A1 2.08746 0.00026 -0.00001 0.00129 0.00127 2.08873 A2 2.08819 0.00020 0.00000 0.00052 0.00051 2.08871 A3 2.10753 -0.00045 0.00001 -0.00178 -0.00178 2.10575 A4 2.09563 -0.00007 0.00000 -0.00009 -0.00009 2.09554 A5 2.09283 0.00017 -0.00001 -0.00122 -0.00124 2.09158 A6 2.09472 -0.00010 0.00001 0.00132 0.00134 2.09606 A7 2.09613 0.00001 0.00001 0.00052 0.00053 2.09667 A8 2.09020 -0.00005 0.00000 0.00093 0.00092 2.09112 A9 2.09685 0.00004 -0.00001 -0.00146 -0.00146 2.09539 A10 2.08582 0.00043 -0.00001 -0.00233 -0.00236 2.08347 A11 2.10829 -0.00083 0.00002 0.00284 0.00285 2.11114 A12 2.08907 0.00039 0.00000 -0.00052 -0.00054 2.08852 A13 2.08534 0.00121 -0.00002 -0.00697 -0.00702 2.07832 A14 2.03486 0.00341 -0.00003 -0.00555 -0.00565 2.02921 A15 2.16287 -0.00462 0.00005 0.01225 0.01223 2.17510 A16 2.08215 -0.00006 0.00000 0.00627 0.00628 2.08843 A17 2.06575 0.00179 -0.00007 0.00272 0.00265 2.06840 A18 2.13524 -0.00173 0.00006 -0.00894 -0.00889 2.12635 A19 1.94479 0.00022 -0.00002 0.01006 0.01003 1.95482 A20 1.92006 -0.00056 -0.00004 -0.00359 -0.00364 1.91642 A21 1.85314 0.00015 0.00002 0.00732 0.00732 1.86046 A22 1.94443 0.00192 0.00017 0.02737 0.02770 1.97213 A23 1.92979 0.00127 -0.00003 -0.00507 -0.00518 1.92461 A24 2.01578 -0.00655 -0.00012 -0.00060 -0.00066 2.01511 A25 1.90960 -0.00050 -0.00004 -0.00550 -0.00565 1.90395 A26 1.87379 0.00196 0.00009 -0.01350 -0.01351 1.86028 A27 1.92678 -0.00012 -0.00008 0.01036 0.01029 1.93707 A28 2.06642 -0.00164 -0.00021 0.01530 0.01633 2.08275 A29 2.60675 -0.00225 0.00021 -0.00177 -0.00274 2.60401 D1 -0.00313 0.00009 0.00003 0.00580 0.00581 0.00268 D2 3.13527 0.00012 0.00005 0.00940 0.00944 -3.13847 D3 -3.13982 -0.00006 0.00003 0.00000 0.00003 -3.13979 D4 -0.00141 -0.00003 0.00004 0.00361 0.00366 0.00225 D5 -3.14023 0.00002 -0.00006 -0.00746 -0.00750 3.13546 D6 0.01125 0.00016 -0.00003 -0.01391 -0.01398 -0.00273 D7 -0.00355 0.00017 -0.00006 -0.00166 -0.00171 -0.00526 D8 -3.13525 0.00031 -0.00003 -0.00812 -0.00819 3.13974 D9 -3.13838 0.00003 0.00000 0.00427 0.00423 -3.13415 D10 0.00128 -0.00008 0.00002 0.00236 0.00237 0.00365 D11 0.00002 0.00006 0.00002 0.00787 0.00787 0.00789 D12 3.13968 -0.00005 0.00004 0.00596 0.00600 -3.13750 D13 -3.13678 0.00019 -0.00005 -0.00059 -0.00071 -3.13748 D14 0.00386 0.00004 -0.00007 -0.01032 -0.01044 -0.00658 D15 0.00288 0.00008 -0.00003 -0.00250 -0.00257 0.00032 D16 -3.13967 -0.00006 -0.00005 -0.01223 -0.01230 3.13122 D17 -0.00881 0.00009 0.00005 0.01227 0.01235 0.00354 D18 -3.13474 0.00042 0.00019 0.03089 0.03094 -3.10381 D19 3.13182 -0.00005 0.00003 0.00252 0.00259 3.13441 D20 0.00589 0.00028 0.00017 0.02114 0.02118 0.02707 D21 0.00856 -0.00020 0.00001 -0.00619 -0.00620 0.00236 D22 3.13986 -0.00032 -0.00002 0.00060 0.00057 3.14043 D23 3.13328 -0.00047 -0.00013 -0.02644 -0.02665 3.10663 D24 -0.01861 -0.00059 -0.00017 -0.01965 -0.01987 -0.03849 D25 -1.02431 -0.00081 0.00095 -0.08275 -0.08187 -1.10619 D26 1.10322 0.00075 0.00099 -0.07451 -0.07356 1.02965 D27 -3.04818 -0.00049 0.00099 -0.09702 -0.09603 3.13897 D28 2.13371 -0.00053 0.00109 -0.06302 -0.06193 2.07178 D29 -2.02195 0.00103 0.00113 -0.05478 -0.05361 -2.07556 D30 0.10984 -0.00021 0.00113 -0.07729 -0.07608 0.03376 D31 -0.52247 -0.00045 -0.00065 0.04461 0.04396 -0.47852 D32 1.52797 -0.00048 -0.00066 0.05759 0.05693 1.58490 D33 2.62932 -0.00032 -0.00061 0.03786 0.03724 2.66656 D34 -1.60342 -0.00035 -0.00063 0.05083 0.05021 -1.55321 D35 -0.74539 0.00087 -0.00124 0.10414 0.10276 -0.64263 D36 1.41605 -0.00049 -0.00130 0.08650 0.08517 1.50121 D37 -0.88610 -0.00123 0.00035 -0.09456 -0.09445 -0.98055 D38 -1.19026 -0.00042 0.00165 -0.17460 -0.17272 -1.36298 Item Value Threshold Converged? Maximum Force 0.006553 0.000450 NO RMS Force 0.001191 0.000300 NO Maximum Displacement 0.145646 0.001800 NO RMS Displacement 0.047253 0.001200 NO Predicted change in Energy=-1.106985D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.516929 -1.424982 0.556200 2 1 0 1.363318 -2.430206 0.944767 3 6 0 2.747498 -1.081701 -0.004270 4 1 0 3.548348 -1.817522 -0.054271 5 6 0 2.949947 0.210714 -0.501423 6 1 0 3.905739 0.481564 -0.945932 7 6 0 1.921201 1.150466 -0.429885 8 1 0 2.085359 2.153813 -0.822767 9 6 0 0.673742 0.817076 0.129642 10 6 0 0.472424 -0.484131 0.625164 11 6 0 -0.821288 -0.902083 1.230527 12 1 0 -0.995892 -1.987982 1.125317 13 1 0 -0.814192 -0.686304 2.318415 14 6 0 -0.373879 1.893658 0.107557 15 1 0 -0.092832 2.788383 0.713906 16 1 0 -0.577251 2.212848 -0.940106 17 16 0 -2.220414 -0.023736 0.461097 18 8 0 -1.633152 1.536039 0.676245 19 8 0 -2.306539 -0.359666 -0.959762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088603 0.000000 3 C 1.395088 2.152926 0.000000 4 H 2.157181 2.479479 1.088712 0.000000 5 C 2.418182 3.403426 1.399458 2.161428 0.000000 6 H 3.405544 4.303144 2.161492 2.491703 1.088342 7 C 2.787245 3.875838 2.417951 3.405532 1.395195 8 H 3.877168 4.965758 3.402487 4.301445 2.150909 9 C 2.433051 3.418302 2.814916 3.903626 2.438652 10 C 1.407461 2.164035 2.435003 3.420655 2.808937 11 C 2.489055 2.681291 3.780637 4.645692 4.296531 12 H 2.637258 2.407080 4.013761 4.697936 4.801061 13 H 3.014162 3.109607 4.270461 5.093236 4.787992 14 C 3.845751 4.734403 4.313729 5.402122 3.775047 15 H 4.513163 5.422854 4.853947 5.921373 4.168921 16 H 4.456269 5.373687 4.773238 5.835166 4.079475 17 S 3.992526 4.343751 5.100589 6.063159 5.264413 18 O 4.324935 4.978156 5.148374 6.215141 4.914080 19 O 4.248758 4.624091 5.193996 6.101227 5.307170 6 7 8 9 10 6 H 0.000000 7 C 2.156879 0.000000 8 H 2.474949 1.089958 0.000000 9 C 3.422752 1.407257 2.164858 0.000000 10 C 3.897251 2.425694 3.414208 1.406845 0.000000 11 C 5.384815 3.806728 4.690748 2.530331 1.488233 12 H 5.866405 4.558283 5.517572 3.412828 2.160479 13 H 5.856418 4.290601 5.132318 3.043818 2.136201 14 C 4.628065 2.471553 2.642165 1.502340 2.576437 15 H 4.905614 2.836787 2.740175 2.194322 3.322158 16 H 4.805683 2.762471 2.665848 2.158130 3.290226 17 S 6.305935 4.396086 4.992965 3.031991 2.736833 18 O 5.867085 3.742408 4.056600 2.477387 2.918415 19 O 6.268992 4.520515 5.062125 3.384317 3.201580 11 12 13 14 15 11 C 0.000000 12 H 1.104867 0.000000 13 H 1.109104 1.775067 0.000000 14 C 3.045883 4.060771 3.426072 0.000000 15 H 3.796984 4.878364 3.894644 1.116772 0.000000 16 H 3.804472 4.699809 4.367973 1.113930 1.817046 17 S 1.822381 2.408092 2.422001 2.685345 3.535326 18 O 2.628839 3.609223 2.882053 1.427258 1.985540 19 O 2.701399 2.952417 3.616662 3.154649 4.196650 16 17 18 19 16 H 0.000000 17 S 3.108965 0.000000 18 O 2.045871 1.680495 0.000000 19 O 3.099783 1.462569 2.593003 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 1.693399 -1.438154 0.175258 2 1 0 1.622495 -2.515245 0.316338 3 6 0 2.920074 -0.864837 -0.160666 4 1 0 3.800580 -1.493321 -0.283188 5 6 0 3.015932 0.519876 -0.339165 6 1 0 3.968999 0.971364 -0.608070 7 6 0 1.884864 1.320247 -0.175880 8 1 0 1.966787 2.397469 -0.320416 9 6 0 0.640427 0.755186 0.159464 10 6 0 0.546824 -0.637575 0.334585 11 6 0 -0.737686 -1.299297 0.690952 12 1 0 -0.778416 -2.343860 0.333238 13 1 0 -0.847244 -1.337676 1.793964 14 6 0 -0.516926 1.707817 0.259743 15 1 0 -0.391559 2.462494 1.073331 16 1 0 -0.665772 2.237596 -0.708771 17 16 0 -2.157242 -0.400513 -0.014825 18 8 0 -1.771085 1.116098 0.597412 19 8 0 -2.084096 -0.409871 -1.475534 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0770921 0.7538521 0.6314223 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 343.4573842769 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\fht14\Labs\Year3\Transition States\Method3\rotatedA_productopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.006851 0.001188 -0.000755 Ang= 0.80 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) = -0.773957576119E-01 A.U. after 15 cycles NFock= 14 Conv=0.90D-08 -V/T= 0.9978 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 0.001257304 0.001118363 -0.000311006 2 1 -0.000047862 -0.000081844 -0.000274646 3 6 -0.001038564 -0.000050252 0.000714743 4 1 -0.000079474 -0.000040589 -0.000165923 5 6 -0.000813595 0.000792382 0.000455918 6 1 0.000037765 0.000032474 0.000157959 7 6 0.000280506 -0.000949121 -0.000293298 8 1 0.000028781 -0.000010143 0.000121786 9 6 0.003933716 -0.000573635 -0.000402200 10 6 0.000235427 0.000600015 -0.000396384 11 6 0.001222438 0.000597936 -0.003713216 12 1 0.000855996 -0.001253909 0.000813051 13 1 -0.001598872 0.000403692 -0.000718692 14 6 -0.002114748 0.002273248 -0.000059285 15 1 0.001123036 -0.003130267 -0.001388257 16 1 0.000442339 0.000226694 0.000512885 17 16 -0.008411867 0.000799967 0.002515033 18 8 0.000920526 0.000085981 0.000572012 19 8 0.003767148 -0.000840993 0.001859520 ------------------------------------------------------------------- Cartesian Forces: Max 0.008411867 RMS 0.001706693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.011979311 RMS 0.002968234 Search for a local minimum. Step number 61 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 49 53 55 57 56 59 58 61 60 DE= 5.40D-04 DEPred=-1.11D-04 R=-4.88D+00 Trust test=-4.88D+00 RLast= 3.25D-01 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 1 0 -1 1 1 0 -1 1 0 -1 1 0 -1 1 ITU= 0 -1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 1 1 1 1 1 1 0 -1 0 -1 0 -1 1 1 1 0 -1 0 ITU= 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.88063. Iteration 1 RMS(Cart)= 0.04083096 RMS(Int)= 0.00145584 Iteration 2 RMS(Cart)= 0.00175522 RMS(Int)= 0.00002101 Iteration 3 RMS(Cart)= 0.00000368 RMS(Int)= 0.00002075 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05716 -0.00002 0.00026 0.00000 0.00026 2.05742 R2 2.63633 -0.00160 -0.00305 0.00000 -0.00305 2.63329 R3 2.65972 -0.00026 0.00158 0.00000 0.00158 2.66130 R4 2.05737 -0.00002 0.00010 0.00000 0.00010 2.05747 R5 2.64459 -0.00068 0.00112 0.00000 0.00112 2.64571 R6 2.05667 -0.00002 -0.00010 0.00000 -0.00010 2.05657 R7 2.63654 -0.00147 -0.00288 0.00000 -0.00288 2.63366 R8 2.05972 -0.00005 -0.00028 0.00000 -0.00028 2.05944 R9 2.65933 -0.00025 -0.00126 0.00000 -0.00126 2.65807 R10 2.65855 -0.00206 -0.00289 0.00000 -0.00290 2.65566 R11 2.83901 0.00250 0.00545 0.00000 0.00545 2.84446 R12 2.81235 -0.00182 0.00102 0.00000 0.00102 2.81337 R13 2.08790 0.00102 0.00361 0.00000 0.00361 2.09151 R14 2.09590 -0.00064 -0.00023 0.00000 -0.00023 2.09567 R15 2.11039 -0.00292 -0.00878 0.00000 -0.00882 2.10157 R16 2.10502 -0.00050 -0.00350 0.00000 -0.00350 2.10152 R17 2.69713 0.00777 0.00031 0.00000 0.00031 2.69743 R18 3.75213 -0.00185 -0.00027 0.00000 -0.00025 3.75188 R19 3.17567 0.00110 0.01208 0.00000 0.01208 3.18776 R20 2.76385 -0.00184 -0.00026 0.00000 -0.00026 2.76360 A1 2.08873 -0.00022 -0.00112 0.00000 -0.00112 2.08761 A2 2.08871 -0.00013 -0.00045 0.00000 -0.00045 2.08825 A3 2.10575 0.00035 0.00156 0.00000 0.00157 2.10732 A4 2.09554 0.00014 0.00008 0.00000 0.00008 2.09562 A5 2.09158 -0.00028 0.00110 0.00000 0.00110 2.09268 A6 2.09606 0.00014 -0.00118 0.00000 -0.00118 2.09488 A7 2.09667 0.00010 -0.00047 0.00000 -0.00047 2.09620 A8 2.09112 -0.00021 -0.00081 0.00000 -0.00081 2.09031 A9 2.09539 0.00012 0.00128 0.00000 0.00128 2.09668 A10 2.08347 -0.00028 0.00208 0.00000 0.00208 2.08555 A11 2.11114 0.00058 -0.00251 0.00000 -0.00251 2.10863 A12 2.08852 -0.00029 0.00048 0.00000 0.00048 2.08900 A13 2.07832 -0.00053 0.00618 0.00000 0.00619 2.08451 A14 2.02921 -0.00242 0.00497 0.00000 0.00498 2.03419 A15 2.17510 0.00296 -0.01077 0.00000 -0.01076 2.16434 A16 2.08843 0.00009 -0.00553 0.00000 -0.00553 2.08289 A17 2.06840 -0.00010 -0.00233 0.00000 -0.00233 2.06607 A18 2.12635 0.00001 0.00783 0.00000 0.00783 2.13418 A19 1.95482 -0.00124 -0.00883 0.00000 -0.00883 1.94599 A20 1.91642 0.00242 0.00321 0.00000 0.00321 1.91963 A21 1.86046 -0.00048 -0.00645 0.00000 -0.00644 1.85401 A22 1.97213 -0.00608 -0.02439 0.00000 -0.02441 1.94773 A23 1.92461 -0.00416 0.00456 0.00000 0.00457 1.92918 A24 2.01511 0.01198 0.00059 0.00000 0.00058 2.01569 A25 1.90395 0.00312 0.00498 0.00000 0.00498 1.90893 A26 1.86028 -0.00038 0.01189 0.00000 0.01190 1.87218 A27 1.93707 -0.00035 -0.00906 0.00000 -0.00906 1.92801 A28 2.08275 0.00941 -0.01438 0.00000 -0.01451 2.06824 A29 2.60401 0.00601 0.00241 0.00000 0.00254 2.60655 D1 0.00268 -0.00045 -0.00512 0.00000 -0.00512 -0.00244 D2 -3.13847 -0.00101 -0.00832 0.00000 -0.00832 3.13640 D3 -3.13979 0.00025 -0.00002 0.00000 -0.00002 -3.13981 D4 0.00225 -0.00031 -0.00322 0.00000 -0.00323 -0.00098 D5 3.13546 0.00019 0.00660 0.00000 0.00660 -3.14112 D6 -0.00273 -0.00114 0.01231 0.00000 0.01231 0.00958 D7 -0.00526 -0.00051 0.00151 0.00000 0.00151 -0.00375 D8 3.13974 -0.00184 0.00721 0.00000 0.00722 -3.13623 D9 -3.13415 0.00021 -0.00373 0.00000 -0.00373 -3.13787 D10 0.00365 0.00036 -0.00209 0.00000 -0.00209 0.00156 D11 0.00789 -0.00035 -0.00693 0.00000 -0.00693 0.00096 D12 -3.13750 -0.00020 -0.00529 0.00000 -0.00529 3.14040 D13 -3.13748 -0.00056 0.00062 0.00000 0.00063 -3.13685 D14 -0.00658 0.00041 0.00919 0.00000 0.00920 0.00262 D15 0.00032 -0.00041 0.00226 0.00000 0.00226 0.00258 D16 3.13122 0.00056 0.01083 0.00000 0.01083 -3.14113 D17 0.00354 -0.00122 -0.01087 0.00000 -0.01088 -0.00734 D18 -3.10381 -0.00148 -0.02724 0.00000 -0.02723 -3.13104 D19 3.13441 -0.00025 -0.00228 0.00000 -0.00228 3.13213 D20 0.02707 -0.00050 -0.01865 0.00000 -0.01863 0.00843 D21 0.00236 0.00126 0.00546 0.00000 0.00546 0.00782 D22 3.14043 0.00263 -0.00051 0.00000 -0.00050 3.13992 D23 3.10663 0.00142 0.02346 0.00000 0.02347 3.13010 D24 -0.03849 0.00279 0.01750 0.00000 0.01751 -0.02098 D25 -1.10619 0.00351 0.07210 0.00000 0.07211 -1.03408 D26 1.02965 0.00020 0.06478 0.00000 0.06478 1.09444 D27 3.13897 0.00505 0.08457 0.00000 0.08457 -3.05965 D28 2.07178 0.00333 0.05453 0.00000 0.05453 2.12631 D29 -2.07556 0.00002 0.04721 0.00000 0.04721 -2.02835 D30 0.03376 0.00486 0.06700 0.00000 0.06699 0.10075 D31 -0.47852 0.00175 -0.03871 0.00000 -0.03871 -0.51722 D32 1.58490 0.00195 -0.05013 0.00000 -0.05014 1.53476 D33 2.66656 0.00039 -0.03279 0.00000 -0.03279 2.63377 D34 -1.55321 0.00060 -0.04422 0.00000 -0.04422 -1.59743 D35 -0.64263 0.00454 -0.09049 0.00000 -0.09048 -0.73311 D36 1.50121 0.00682 -0.07500 0.00000 -0.07500 1.42622 D37 -0.98055 0.01156 0.08317 0.00000 0.08319 -0.89736 D38 -1.36298 -0.00157 0.15210 0.00000 0.15208 -1.21090 Item Value Threshold Converged? Maximum Force 0.011979 0.000450 NO RMS Force 0.002968 0.000300 NO Maximum Displacement 0.128844 0.001800 NO RMS Displacement 0.041518 0.001200 NO Predicted change in Energy=-4.876363D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.522212 -1.420913 0.558791 2 1 0 1.368460 -2.427026 0.945376 3 6 0 2.758301 -1.072540 0.017962 4 1 0 3.564904 -1.803113 -0.014714 5 6 0 2.960742 0.217652 -0.486578 6 1 0 3.923705 0.492177 -0.912849 7 6 0 1.924024 1.148064 -0.443291 8 1 0 2.085084 2.149720 -0.841326 9 6 0 0.673844 0.808887 0.104895 10 6 0 0.468473 -0.487804 0.606211 11 6 0 -0.827786 -0.913994 1.201627 12 1 0 -0.999646 -1.998793 1.065113 13 1 0 -0.818459 -0.737056 2.296363 14 6 0 -0.380974 1.882589 0.090015 15 1 0 -0.053835 2.785585 0.650688 16 1 0 -0.632216 2.168126 -0.955001 17 16 0 -2.247693 0.007433 0.514589 18 8 0 -1.605215 1.550155 0.744426 19 8 0 -2.334859 -0.302900 -0.911877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088739 0.000000 3 C 1.393476 2.150904 0.000000 4 H 2.155823 2.476975 1.088766 0.000000 5 C 2.418069 3.402965 1.400050 2.161286 0.000000 6 H 3.404821 4.301631 2.161693 2.490731 1.088288 7 C 2.786623 3.875348 2.416580 3.403764 1.393673 8 H 3.876412 4.965124 3.402141 4.300935 2.150700 9 C 2.428530 3.414679 2.809322 3.898086 2.435015 10 C 1.408299 2.164622 2.435419 3.421033 2.811273 11 C 2.488513 2.679258 3.779712 4.643893 4.299256 12 H 2.636300 2.409490 4.009568 4.694617 4.796357 13 H 2.994254 3.076326 4.254042 5.068671 4.789424 14 C 3.841223 4.729159 4.311964 5.400492 3.777769 15 H 4.492994 5.411199 4.815972 5.881681 4.120112 16 H 4.451329 5.359996 4.790008 5.854117 4.114986 17 S 4.031663 4.380494 5.145188 6.111016 5.307948 18 O 4.317696 4.970019 5.142621 6.208931 4.913134 19 O 4.276660 4.655735 5.234236 6.153271 5.338093 6 7 8 9 10 6 H 0.000000 7 C 2.156246 0.000000 8 H 2.476508 1.089810 0.000000 9 C 3.420191 1.406591 2.164432 0.000000 10 C 3.899556 2.428199 3.415454 1.405313 0.000000 11 C 5.387485 3.811863 4.695191 2.534962 1.488773 12 H 5.861455 4.552564 5.510012 3.406708 2.156166 13 H 5.856465 4.310522 5.158404 3.069111 2.138910 14 C 4.633491 2.477288 2.649566 1.505224 2.570366 15 H 4.850277 2.791091 2.684288 2.175946 3.315096 16 H 4.854585 2.799416 2.719739 2.162568 3.271523 17 S 6.352850 4.429649 5.020045 3.057050 2.762465 18 O 5.868120 3.745380 4.061083 2.480440 2.910766 19 O 6.308865 4.523599 5.055316 3.364846 3.193345 11 12 13 14 15 11 C 0.000000 12 H 1.106780 0.000000 13 H 1.108982 1.772227 0.000000 14 C 3.042400 4.049531 3.452811 0.000000 15 H 3.819610 4.894546 3.962562 1.112104 0.000000 16 H 3.766796 4.645329 4.364188 1.112076 1.814943 17 S 1.826796 2.426034 2.402434 2.679760 3.542550 18 O 2.624016 3.614497 2.873817 1.427421 1.985410 19 O 2.666759 2.927002 3.575019 3.098034 4.145288 16 17 18 19 16 H 0.000000 17 S 3.072142 0.000000 18 O 2.053452 1.686889 0.000000 19 O 3.001136 1.462433 2.590276 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 1.705577 -1.438837 0.162173 2 1 0 1.635693 -2.517750 0.290289 3 6 0 2.936764 -0.859462 -0.138291 4 1 0 3.822772 -1.483742 -0.241614 5 6 0 3.032402 0.526663 -0.310480 6 1 0 3.991634 0.982220 -0.548625 7 6 0 1.894511 1.320437 -0.178379 8 1 0 1.973190 2.398434 -0.317728 9 6 0 0.647642 0.746906 0.129646 10 6 0 0.550160 -0.645008 0.296905 11 6 0 -0.736435 -1.318149 0.625540 12 1 0 -0.767179 -2.350559 0.227865 13 1 0 -0.848030 -1.406247 1.725371 14 6 0 -0.519567 1.691386 0.235845 15 1 0 -0.352827 2.461561 1.020577 16 1 0 -0.705782 2.192562 -0.739275 17 16 0 -2.185411 -0.394925 0.004809 18 8 0 -1.751289 1.101535 0.651136 19 8 0 -2.104863 -0.364197 -1.455080 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1080622 0.7473772 0.6261383 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 343.4652326152 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\rotatedA_productopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000793 0.000164 -0.000090 Ang= 0.09 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.006056 -0.001024 0.000665 Ang= -0.71 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) = -0.779476764431E-01 A.U. after 12 cycles NFock= 11 Conv=0.68D-08 -V/T= 0.9977 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 -0.000027663 0.000078499 -0.000153230 2 1 -0.000024893 -0.000007706 -0.000012044 3 6 -0.000034698 0.000080548 0.000061307 4 1 0.000001207 -0.000003736 -0.000027767 5 6 -0.000010025 0.000028431 0.000101657 6 1 0.000000152 -0.000017550 -0.000012103 7 6 -0.000072746 -0.000067185 0.000143490 8 1 -0.000018148 0.000001789 0.000001597 9 6 0.000473891 0.000111777 0.000372183 10 6 -0.000028952 0.000216303 -0.000540926 11 6 -0.000984504 0.000614311 0.000159633 12 1 -0.000059816 0.000132440 -0.000177424 13 1 0.000183401 -0.000103340 0.000188049 14 6 -0.000032405 0.000378678 -0.000250813 15 1 0.000127216 -0.000274373 -0.000217066 16 1 0.000020684 -0.000064720 0.000108991 17 16 0.000446307 -0.000439070 0.000774449 18 8 0.000085984 -0.000683743 -0.000191379 19 8 -0.000044993 0.000018649 -0.000328603 ------------------------------------------------------------------- Cartesian Forces: Max 0.000984504 RMS 0.000274090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003215924 RMS 0.000649753 Search for a local minimum. Step number 62 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 49 53 54 55 57 56 59 58 61 60 62 ITU= 0 -1 0 -1 0 -1 0 1 0 -1 1 1 0 -1 1 0 -1 1 0 -1 ITU= 1 0 -1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 1 1 1 1 1 1 1 0 -1 0 -1 0 -1 1 1 1 0 -1 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00188 0.00911 0.00971 0.01188 0.01827 Eigenvalues --- 0.02052 0.02233 0.02345 0.02834 0.03005 Eigenvalues --- 0.03313 0.03887 0.05071 0.05569 0.06379 Eigenvalues --- 0.07859 0.08970 0.09965 0.10288 0.10938 Eigenvalues --- 0.11036 0.11138 0.11244 0.13651 0.14781 Eigenvalues --- 0.14915 0.15114 0.16595 0.17792 0.20244 Eigenvalues --- 0.22687 0.23055 0.26208 0.26337 0.26821 Eigenvalues --- 0.27426 0.27639 0.27961 0.28043 0.31787 Eigenvalues --- 0.39481 0.40192 0.43681 0.49938 0.57407 Eigenvalues --- 0.63482 0.64145 0.68760 0.88735 1.10247 Eigenvalues --- 8.25116 RFO step: Lambda=-3.88409208D-05 EMin= 1.88451131D-03 Quartic linear search produced a step of -0.01665. Iteration 1 RMS(Cart)= 0.01595507 RMS(Int)= 0.00018595 Iteration 2 RMS(Cart)= 0.00025052 RMS(Int)= 0.00002406 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00002406 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05742 0.00001 0.00000 0.00005 0.00005 2.05747 R2 2.63329 0.00015 -0.00001 0.00069 0.00069 2.63397 R3 2.66130 -0.00018 0.00000 -0.00032 -0.00032 2.66098 R4 2.05747 0.00000 0.00000 0.00000 0.00000 2.05746 R5 2.64571 0.00020 0.00000 -0.00063 -0.00063 2.64508 R6 2.05657 0.00000 0.00000 -0.00004 -0.00004 2.05653 R7 2.63366 0.00001 -0.00001 0.00074 0.00073 2.63439 R8 2.05944 0.00000 0.00000 -0.00002 -0.00002 2.05943 R9 2.65807 -0.00037 0.00000 -0.00113 -0.00113 2.65694 R10 2.65566 -0.00117 -0.00001 0.00033 0.00032 2.65598 R11 2.84446 -0.00118 0.00001 0.00095 0.00096 2.84542 R12 2.81337 0.00063 0.00000 0.00161 0.00162 2.81499 R13 2.09151 -0.00010 0.00001 0.00067 0.00068 2.09219 R14 2.09567 0.00017 0.00000 0.00045 0.00045 2.09612 R15 2.10157 -0.00067 -0.00002 -0.00330 -0.00327 2.09830 R16 2.10152 -0.00012 -0.00001 -0.00054 -0.00055 2.10097 R17 2.69743 -0.00058 0.00000 0.00012 0.00012 2.69756 R18 3.75188 0.00059 0.00000 0.00362 0.00360 3.75548 R19 3.18776 0.00017 0.00003 0.00103 0.00106 3.18882 R20 2.76360 0.00032 0.00000 0.00100 0.00100 2.76459 A1 2.08761 0.00015 0.00000 -0.00046 -0.00046 2.08715 A2 2.08825 0.00012 0.00000 0.00010 0.00010 2.08836 A3 2.10732 -0.00027 0.00000 0.00036 0.00036 2.10768 A4 2.09562 -0.00003 0.00000 -0.00022 -0.00022 2.09540 A5 2.09268 0.00009 0.00000 0.00005 0.00005 2.09273 A6 2.09488 -0.00005 0.00000 0.00017 0.00017 2.09505 A7 2.09620 0.00002 0.00000 0.00028 0.00028 2.09648 A8 2.09031 -0.00007 0.00000 -0.00031 -0.00031 2.09000 A9 2.09668 0.00005 0.00000 0.00002 0.00003 2.09670 A10 2.08555 0.00027 0.00000 -0.00006 -0.00005 2.08549 A11 2.10863 -0.00051 -0.00001 -0.00004 -0.00005 2.10859 A12 2.08900 0.00024 0.00000 0.00010 0.00010 2.08910 A13 2.08451 0.00080 0.00001 0.00080 0.00081 2.08531 A14 2.03419 0.00207 0.00001 0.00129 0.00130 2.03549 A15 2.16434 -0.00288 -0.00002 -0.00213 -0.00215 2.16219 A16 2.08289 -0.00004 -0.00001 -0.00084 -0.00086 2.08204 A17 2.06607 0.00121 -0.00001 -0.00198 -0.00199 2.06408 A18 2.13418 -0.00116 0.00002 0.00277 0.00278 2.13697 A19 1.94599 -0.00001 -0.00002 -0.00324 -0.00326 1.94273 A20 1.91963 -0.00021 0.00001 -0.00261 -0.00261 1.91702 A21 1.85401 0.00008 -0.00001 0.00031 0.00029 1.85430 A22 1.94773 0.00061 -0.00005 -0.00018 -0.00022 1.94750 A23 1.92918 0.00047 0.00001 -0.00112 -0.00111 1.92807 A24 2.01569 -0.00322 0.00000 -0.00196 -0.00195 2.01375 A25 1.90893 -0.00004 0.00001 -0.00115 -0.00114 1.90779 A26 1.87218 0.00125 0.00003 0.00077 0.00079 1.87297 A27 1.92801 -0.00020 -0.00002 -0.00465 -0.00467 1.92334 A28 2.06824 -0.00003 -0.00003 -0.00241 -0.00229 2.06595 A29 2.60655 -0.00074 0.00000 0.00251 0.00237 2.60892 D1 -0.00244 0.00003 -0.00001 0.00033 0.00031 -0.00212 D2 3.13640 0.00000 -0.00002 -0.00034 -0.00036 3.13604 D3 -3.13981 -0.00003 0.00000 -0.00089 -0.00089 -3.14070 D4 -0.00098 -0.00005 -0.00001 -0.00155 -0.00156 -0.00254 D5 -3.14112 0.00004 0.00001 0.00310 0.00311 -3.13801 D6 0.00958 0.00002 0.00003 0.00899 0.00901 0.01859 D7 -0.00375 0.00009 0.00000 0.00431 0.00431 0.00056 D8 -3.13623 0.00008 0.00002 0.01020 0.01021 -3.12602 D9 -3.13787 0.00004 -0.00001 -0.00063 -0.00064 -3.13851 D10 0.00156 -0.00003 0.00000 -0.00203 -0.00203 -0.00047 D11 0.00096 0.00001 -0.00002 -0.00130 -0.00131 -0.00035 D12 3.14040 -0.00006 -0.00001 -0.00269 -0.00270 3.13770 D13 -3.13685 0.00010 0.00000 0.00229 0.00229 -3.13457 D14 0.00262 0.00008 0.00002 0.00283 0.00285 0.00547 D15 0.00258 0.00002 0.00001 0.00089 0.00090 0.00348 D16 -3.14113 0.00001 0.00002 0.00144 0.00146 -3.13967 D17 -0.00734 -0.00005 -0.00002 -0.00006 -0.00008 -0.00742 D18 -3.13104 0.00018 -0.00006 0.00256 0.00249 -3.12854 D19 3.13213 -0.00006 -0.00001 0.00049 0.00048 3.13261 D20 0.00843 0.00017 -0.00004 0.00310 0.00306 0.01149 D21 0.00782 -0.00004 0.00001 -0.00348 -0.00346 0.00436 D22 3.13992 -0.00001 0.00000 -0.00964 -0.00964 3.13028 D23 3.13010 -0.00023 0.00005 -0.00626 -0.00620 3.12390 D24 -0.02098 -0.00020 0.00004 -0.01242 -0.01238 -0.03336 D25 -1.03408 -0.00021 0.00016 0.03058 0.03073 -1.00334 D26 1.09444 0.00049 0.00015 0.02821 0.02835 1.12279 D27 -3.05965 0.00015 0.00019 0.02689 0.02709 -3.03256 D28 2.12631 -0.00002 0.00012 0.03329 0.03340 2.15972 D29 -2.02835 0.00069 0.00011 0.03092 0.03102 -1.99733 D30 0.10075 0.00035 0.00015 0.02960 0.02976 0.13050 D31 -0.51722 -0.00016 -0.00009 -0.01769 -0.01779 -0.53501 D32 1.53476 -0.00021 -0.00011 -0.02096 -0.02107 1.51369 D33 2.63377 -0.00018 -0.00007 -0.01160 -0.01167 2.62210 D34 -1.59743 -0.00023 -0.00010 -0.01487 -0.01496 -1.61239 D35 -0.73311 0.00090 -0.00020 -0.02338 -0.02359 -0.75670 D36 1.42622 0.00026 -0.00017 -0.02560 -0.02576 1.40045 D37 -0.89736 0.00024 0.00019 0.00424 0.00439 -0.89297 D38 -1.21090 -0.00039 0.00034 0.03081 0.03119 -1.17970 Item Value Threshold Converged? Maximum Force 0.003216 0.000450 NO RMS Force 0.000650 0.000300 NO Maximum Displacement 0.067588 0.001800 NO RMS Displacement 0.016073 0.001200 NO Predicted change in Energy=-1.961103D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.520848 -1.421481 0.553645 2 1 0 1.365022 -2.429310 0.934970 3 6 0 2.760571 -1.071051 0.021598 4 1 0 3.566965 -1.801921 -0.009439 5 6 0 2.966207 0.220738 -0.476600 6 1 0 3.931860 0.497224 -0.895404 7 6 0 1.928060 1.150349 -0.438112 8 1 0 2.090757 2.152908 -0.833174 9 6 0 0.675495 0.809223 0.101822 10 6 0 0.467307 -0.488356 0.600146 11 6 0 -0.827889 -0.916095 1.198892 12 1 0 -1.003451 -1.998596 1.046804 13 1 0 -0.806186 -0.756467 2.296352 14 6 0 -0.382928 1.879973 0.080096 15 1 0 -0.049992 2.794325 0.614922 16 1 0 -0.648704 2.142778 -0.966978 17 16 0 -2.250723 0.014918 0.535378 18 8 0 -1.596539 1.554457 0.757518 19 8 0 -2.357615 -0.287371 -0.892013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088765 0.000000 3 C 1.393839 2.150970 0.000000 4 H 2.156013 2.476707 1.088763 0.000000 5 C 2.418130 3.402804 1.399717 2.161087 0.000000 6 H 3.405019 4.301572 2.161550 2.490813 1.088268 7 C 2.786344 3.875090 2.416408 3.403772 1.394061 8 H 3.876121 4.964851 3.401940 4.300976 2.151008 9 C 2.427922 3.414335 2.808809 3.897570 2.434799 10 C 1.408131 2.164556 2.435838 3.421246 2.811884 11 C 2.487634 2.677374 3.779825 4.643220 4.300561 12 H 2.635973 2.409915 4.009894 4.695001 4.796289 13 H 2.982341 3.060377 4.242078 5.053127 4.782796 14 C 3.840339 4.728219 4.312023 5.400556 3.778845 15 H 4.499368 5.421352 4.815851 5.881979 4.112447 16 H 4.441080 5.345698 4.788437 5.852298 4.123383 17 S 4.035880 4.382641 5.153287 6.119087 5.318159 18 O 4.314612 4.967166 5.139969 6.206067 4.911263 19 O 4.291690 4.667311 5.257819 6.178466 5.364123 6 7 8 9 10 6 H 0.000000 7 C 2.156595 0.000000 8 H 2.476857 1.089801 0.000000 9 C 3.419900 1.405993 2.163948 0.000000 10 C 3.900149 2.428401 3.415592 1.405482 0.000000 11 C 5.388762 3.813822 4.697507 2.537804 1.489628 12 H 5.861620 4.551329 5.508486 3.405246 2.154869 13 H 5.848772 4.311537 5.162429 3.076155 2.137940 14 C 4.634758 2.478216 2.650976 1.505734 2.569500 15 H 4.838688 2.779249 2.662931 2.174909 3.323223 16 H 4.867703 2.811464 2.742745 2.161991 3.259482 17 S 6.364282 4.438369 5.029153 3.062947 2.764990 18 O 5.866267 3.743747 4.060123 2.479405 2.908146 19 O 6.338225 4.543135 5.074095 3.374905 3.201112 11 12 13 14 15 11 C 0.000000 12 H 1.107140 0.000000 13 H 1.109221 1.772898 0.000000 14 C 3.044289 4.045104 3.470123 0.000000 15 H 3.835800 4.905883 4.000895 1.110371 0.000000 16 H 3.752307 4.618673 4.368037 1.111786 1.812561 17 S 1.825238 2.423114 2.404735 2.678501 3.546074 18 O 2.624741 3.613810 2.886701 1.427485 1.987313 19 O 2.665941 2.919085 3.576682 3.088974 4.134347 16 17 18 19 16 H 0.000000 17 S 3.057994 0.000000 18 O 2.053874 1.687448 0.000000 19 O 2.971804 1.462960 2.586990 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 1.706061 -1.440435 0.151323 2 1 0 1.634277 -2.520123 0.271861 3 6 0 2.940449 -0.860733 -0.136806 4 1 0 3.826109 -1.485818 -0.238199 5 6 0 3.039177 0.525960 -0.299727 6 1 0 4.000670 0.981960 -0.527587 7 6 0 1.900442 1.320113 -0.173191 8 1 0 1.980916 2.398621 -0.307395 9 6 0 0.651533 0.746341 0.123167 10 6 0 0.550948 -0.646213 0.284588 11 6 0 -0.735466 -1.321683 0.613024 12 1 0 -0.768357 -2.347833 0.198664 13 1 0 -0.834880 -1.427772 1.712675 14 6 0 -0.518139 1.689461 0.221272 15 1 0 -0.345635 2.476004 0.985809 16 1 0 -0.714129 2.169456 -0.762223 17 16 0 -2.189349 -0.393634 0.015996 18 8 0 -1.743162 1.101483 0.658666 19 8 0 -2.126764 -0.354384 -1.445097 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1164482 0.7453700 0.6240075 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 343.4074151464 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\fht14\Labs\Year3\Transition States\Method3\rotatedA_productopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000977 -0.000865 0.000534 Ang= -0.16 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) = -0.779732196249E-01 A.U. after 16 cycles NFock= 15 Conv=0.54D-08 -V/T= 0.9977 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 0.000182471 0.000074573 -0.000100080 2 1 -0.000000641 0.000003149 0.000005279 3 6 -0.000216891 -0.000075965 0.000037601 4 1 0.000004233 -0.000000976 0.000006073 5 6 -0.000179463 0.000157383 -0.000039736 6 1 -0.000000896 0.000003247 0.000004999 7 6 0.000248219 -0.000077718 0.000071084 8 1 0.000007011 0.000007722 0.000005829 9 6 -0.000257041 -0.000040504 0.000524672 10 6 0.000020350 0.000226720 -0.000186879 11 6 -0.000324856 0.000266911 -0.000266096 12 1 -0.000097224 0.000084976 -0.000026312 13 1 -0.000050133 -0.000005663 0.000007255 14 6 -0.000019570 -0.000424630 -0.000709886 15 1 -0.000005073 0.000259285 0.000369682 16 1 0.000006031 -0.000012588 -0.000151501 17 16 0.000435054 -0.000016158 0.000468451 18 8 0.000292169 -0.000341920 0.000059099 19 8 -0.000043749 -0.000087845 -0.000079536 ------------------------------------------------------------------- Cartesian Forces: Max 0.000709886 RMS 0.000208348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002101381 RMS 0.000438684 Search for a local minimum. Step number 63 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 49 53 55 57 56 59 58 61 60 62 63 DE= -2.55D-05 DEPred=-1.96D-05 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 9.72D-02 DXNew= 8.4090D-02 2.9162D-01 Trust test= 1.30D+00 RLast= 9.72D-02 DXMaxT set to 8.41D-02 ITU= 1 0 -1 0 -1 0 -1 0 1 0 -1 1 1 0 -1 1 0 -1 1 0 ITU= -1 1 0 -1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 1 1 1 1 1 1 1 0 -1 0 -1 0 -1 1 1 1 0 ITU= -1 0 0 Eigenvalues --- 0.00089 0.00909 0.00972 0.01158 0.01712 Eigenvalues --- 0.01855 0.02228 0.02357 0.02834 0.03006 Eigenvalues --- 0.03244 0.04196 0.05075 0.05514 0.06392 Eigenvalues --- 0.07832 0.08759 0.10039 0.10575 0.10939 Eigenvalues --- 0.11037 0.11138 0.11490 0.13526 0.14171 Eigenvalues --- 0.14797 0.15039 0.16593 0.17139 0.20473 Eigenvalues --- 0.22342 0.23831 0.26237 0.26348 0.26779 Eigenvalues --- 0.27521 0.27852 0.28034 0.28199 0.32377 Eigenvalues --- 0.38976 0.40022 0.43536 0.50157 0.56215 Eigenvalues --- 0.63462 0.64098 0.67094 0.77093 0.96260 Eigenvalues --- 6.21657 En-DIIS/RFO-DIIS IScMMF= 0 using points: 63 62 RFO step: Lambda=-1.03573605D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.49219 -0.49219 Iteration 1 RMS(Cart)= 0.02613764 RMS(Int)= 0.00049301 Iteration 2 RMS(Cart)= 0.00081814 RMS(Int)= 0.00010196 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00010196 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05747 0.00000 0.00002 0.00008 0.00010 2.05757 R2 2.63397 -0.00009 0.00034 0.00025 0.00059 2.63456 R3 2.66098 -0.00008 -0.00016 -0.00008 -0.00024 2.66074 R4 2.05746 0.00000 0.00000 0.00002 0.00002 2.05749 R5 2.64508 0.00020 -0.00031 -0.00035 -0.00066 2.64442 R6 2.05653 0.00000 -0.00002 -0.00002 -0.00004 2.05649 R7 2.63439 -0.00018 0.00036 0.00023 0.00059 2.63498 R8 2.05943 0.00001 -0.00001 0.00001 0.00000 2.05943 R9 2.65694 -0.00006 -0.00056 -0.00004 -0.00060 2.65634 R10 2.65598 -0.00084 0.00016 -0.00011 0.00005 2.65602 R11 2.84542 -0.00091 0.00047 -0.00117 -0.00069 2.84473 R12 2.81499 0.00020 0.00080 0.00024 0.00103 2.81602 R13 2.09219 -0.00006 0.00034 0.00038 0.00071 2.09290 R14 2.09612 0.00001 0.00022 0.00029 0.00051 2.09664 R15 2.09830 0.00025 -0.00161 0.00185 0.00040 2.09870 R16 2.10097 0.00014 -0.00027 0.00056 0.00029 2.10126 R17 2.69756 -0.00037 0.00006 -0.00023 -0.00022 2.69734 R18 3.75548 0.00015 0.00177 -0.00503 -0.00333 3.75215 R19 3.18882 -0.00011 0.00052 -0.00385 -0.00333 3.18549 R20 2.76459 0.00010 0.00049 0.00041 0.00090 2.76549 A1 2.08715 0.00010 -0.00023 -0.00047 -0.00069 2.08645 A2 2.08836 0.00009 0.00005 -0.00002 0.00003 2.08838 A3 2.10768 -0.00019 0.00018 0.00049 0.00067 2.10835 A4 2.09540 -0.00003 -0.00011 -0.00016 -0.00027 2.09513 A5 2.09273 0.00006 0.00002 -0.00006 -0.00003 2.09270 A6 2.09505 -0.00003 0.00008 0.00022 0.00030 2.09535 A7 2.09648 0.00001 0.00014 0.00030 0.00044 2.09692 A8 2.09000 -0.00002 -0.00015 -0.00028 -0.00043 2.08956 A9 2.09670 0.00001 0.00001 -0.00002 0.00000 2.09670 A10 2.08549 0.00016 -0.00003 -0.00016 -0.00018 2.08531 A11 2.10859 -0.00032 -0.00002 0.00017 0.00014 2.10873 A12 2.08910 0.00017 0.00005 -0.00001 0.00004 2.08914 A13 2.08531 0.00043 0.00040 0.00029 0.00068 2.08600 A14 2.03549 0.00120 0.00064 -0.00027 0.00036 2.03585 A15 2.16219 -0.00164 -0.00106 -0.00011 -0.00118 2.16101 A16 2.08204 0.00003 -0.00042 -0.00058 -0.00101 2.08103 A17 2.06408 0.00084 -0.00098 -0.00221 -0.00320 2.06088 A18 2.13697 -0.00087 0.00137 0.00276 0.00412 2.14109 A19 1.94273 0.00015 -0.00161 -0.00038 -0.00199 1.94074 A20 1.91702 0.00009 -0.00129 -0.00055 -0.00183 1.91518 A21 1.85430 -0.00003 0.00014 -0.00049 -0.00036 1.85394 A22 1.94750 0.00064 -0.00011 0.00489 0.00469 1.95220 A23 1.92807 0.00020 -0.00055 -0.00104 -0.00161 1.92646 A24 2.01375 -0.00210 -0.00096 -0.00534 -0.00628 2.00747 A25 1.90779 0.00005 -0.00056 0.00168 0.00125 1.90904 A26 1.87297 0.00109 0.00039 0.00413 0.00456 1.87754 A27 1.92334 0.00022 -0.00230 0.00178 -0.00052 1.92282 A28 2.06595 -0.00007 -0.00112 0.00040 -0.00017 2.06578 A29 2.60892 -0.00029 0.00117 0.01029 0.01105 2.61997 D1 -0.00212 -0.00003 0.00015 0.00110 0.00125 -0.00087 D2 3.13604 -0.00006 -0.00018 0.00275 0.00257 3.13861 D3 -3.14070 0.00001 -0.00044 0.00151 0.00107 -3.13963 D4 -0.00254 -0.00002 -0.00077 0.00316 0.00239 -0.00015 D5 -3.13801 0.00002 0.00153 0.00011 0.00164 -3.13637 D6 0.01859 -0.00013 0.00443 0.00267 0.00709 0.02568 D7 0.00056 -0.00003 0.00212 -0.00030 0.00182 0.00239 D8 -3.12602 -0.00017 0.00503 0.00226 0.00727 -3.11875 D9 -3.13851 0.00002 -0.00031 -0.00283 -0.00315 3.14153 D10 -0.00047 0.00002 -0.00100 -0.00183 -0.00283 -0.00329 D11 -0.00035 0.00000 -0.00065 -0.00119 -0.00183 -0.00218 D12 3.13770 -0.00001 -0.00133 -0.00018 -0.00151 3.13618 D13 -3.13457 0.00001 0.00113 -0.00116 -0.00003 -3.13460 D14 0.00547 0.00002 0.00140 -0.00236 -0.00095 0.00452 D15 0.00348 0.00001 0.00044 -0.00015 0.00029 0.00377 D16 -3.13967 0.00002 0.00072 -0.00135 -0.00063 -3.14030 D17 -0.00742 -0.00007 -0.00004 0.00520 0.00515 -0.00227 D18 -3.12854 0.00009 0.00123 0.00994 0.01117 -3.11738 D19 3.13261 -0.00006 0.00024 0.00399 0.00423 3.13684 D20 0.01149 0.00010 0.00151 0.00873 0.01024 0.02174 D21 0.00436 0.00007 -0.00170 -0.00383 -0.00553 -0.00118 D22 3.13028 0.00023 -0.00475 -0.00655 -0.01131 3.11897 D23 3.12390 -0.00007 -0.00305 -0.00894 -0.01198 3.11192 D24 -0.03336 0.00010 -0.00609 -0.01166 -0.01776 -0.05112 D25 -1.00334 -0.00019 0.01513 0.02636 0.04139 -0.96195 D26 1.12279 0.00045 0.01395 0.03112 0.04508 1.16787 D27 -3.03256 0.00051 0.01333 0.03185 0.04527 -2.98729 D28 2.15972 -0.00006 0.01644 0.03132 0.04767 2.20738 D29 -1.99733 0.00058 0.01527 0.03608 0.05136 -1.94598 D30 0.13050 0.00065 0.01465 0.03681 0.05154 0.18204 D31 -0.53501 -0.00001 -0.00875 -0.01746 -0.02622 -0.56124 D32 1.51369 0.00010 -0.01037 -0.01864 -0.02901 1.48468 D33 2.62210 -0.00017 -0.00575 -0.01478 -0.02053 2.60157 D34 -1.61239 -0.00006 -0.00736 -0.01596 -0.02332 -1.63571 D35 -0.75670 0.00074 -0.01161 -0.03227 -0.04374 -0.80043 D36 1.40045 0.00040 -0.01268 -0.03411 -0.04663 1.35382 D37 -0.89297 0.00045 0.00216 0.00727 0.00905 -0.88391 D38 -1.17970 -0.00046 0.01535 0.03633 0.05207 -1.12764 Item Value Threshold Converged? Maximum Force 0.002101 0.000450 NO RMS Force 0.000439 0.000300 NO Maximum Displacement 0.104317 0.001800 NO RMS Displacement 0.026637 0.001200 NO Predicted change in Energy=-1.740238D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.521365 -1.421537 0.548356 2 1 0 1.363548 -2.431120 0.924334 3 6 0 2.764880 -1.069132 0.025729 4 1 0 3.570784 -1.800613 -0.004027 5 6 0 2.974863 0.225262 -0.462821 6 1 0 3.943977 0.504591 -0.871575 7 6 0 1.935969 1.154622 -0.427280 8 1 0 2.101901 2.159580 -0.814834 9 6 0 0.678906 0.809861 0.098891 10 6 0 0.467347 -0.489026 0.592435 11 6 0 -0.827134 -0.921377 1.190778 12 1 0 -1.009703 -1.999368 1.014155 13 1 0 -0.793628 -0.788995 2.291834 14 6 0 -0.383860 1.875351 0.061579 15 1 0 -0.049798 2.810048 0.559720 16 1 0 -0.670764 2.099420 -0.989080 17 16 0 -2.257752 0.032891 0.570182 18 8 0 -1.578486 1.561728 0.777047 19 8 0 -2.403349 -0.265939 -0.855000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088818 0.000000 3 C 1.394152 2.150869 0.000000 4 H 2.156141 2.476144 1.088775 0.000000 5 C 2.418074 3.402485 1.399368 2.160969 0.000000 6 H 3.405176 4.301431 2.161488 2.491160 1.088249 7 C 2.785742 3.874542 2.416070 3.403701 1.394372 8 H 3.875527 4.964313 3.401569 4.300949 2.151177 9 C 2.427116 3.413803 2.808426 3.897195 2.434891 10 C 1.408003 2.164501 2.436460 3.421601 2.812723 11 C 2.485621 2.673837 3.779119 4.641368 4.301669 12 H 2.637644 2.413876 4.011210 4.696495 4.796583 13 H 2.966314 3.036452 4.228084 5.034128 4.776858 14 C 3.838789 4.726888 4.311129 5.399650 3.778731 15 H 4.513866 5.440619 4.822406 5.889365 4.107953 16 H 4.423378 5.322159 4.782595 5.845624 4.132798 17 S 4.049390 4.394381 5.170853 6.137043 5.337075 18 O 4.308276 4.961864 5.133297 6.199226 4.904733 19 O 4.325298 4.695057 5.303904 6.226528 5.414818 6 7 8 9 10 6 H 0.000000 7 C 2.156857 0.000000 8 H 2.476984 1.089804 0.000000 9 C 3.419895 1.405675 2.163689 0.000000 10 C 3.900968 2.428631 3.415741 1.405507 0.000000 11 C 5.389822 3.816100 4.700428 2.541173 1.490176 12 H 5.862145 4.549986 5.506735 3.403069 2.154219 13 H 5.841697 4.315314 5.170065 3.087669 2.137288 14 C 4.634644 2.477910 2.651017 1.505368 2.568392 15 H 4.828454 2.767286 2.634827 2.178100 3.339520 16 H 4.883966 2.829014 2.778786 2.160614 3.239836 17 S 6.384560 4.454269 5.044567 3.074047 2.774718 18 O 5.859444 3.737316 4.054227 2.474070 2.902603 19 O 6.393946 4.585916 5.116838 3.401111 3.222691 11 12 13 14 15 11 C 0.000000 12 H 1.107517 0.000000 13 H 1.109492 1.773177 0.000000 14 C 3.048486 4.038877 3.498669 0.000000 15 H 3.863420 4.925283 4.062833 1.110586 0.000000 16 H 3.728464 4.574701 4.372920 1.111937 1.813662 17 S 1.828233 2.425864 2.404837 2.676716 3.547925 18 O 2.627073 3.614020 2.904562 1.427370 1.985553 19 O 2.664444 2.905300 3.573144 3.082787 4.123388 16 17 18 19 16 H 0.000000 17 S 3.036506 0.000000 18 O 2.057249 1.685687 0.000000 19 O 2.935089 1.463435 2.585410 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 1.709670 -1.442808 0.137636 2 1 0 1.635913 -2.523279 0.250188 3 6 0 2.947627 -0.863070 -0.136269 4 1 0 3.832767 -1.489254 -0.235523 5 6 0 3.050370 0.524473 -0.285934 6 1 0 4.014742 0.981163 -0.499725 7 6 0 1.911194 1.319232 -0.163824 8 1 0 1.994621 2.398761 -0.287639 9 6 0 0.658611 0.744791 0.113622 10 6 0 0.554358 -0.648439 0.266889 11 6 0 -0.731862 -1.328309 0.589439 12 1 0 -0.769197 -2.344052 0.149592 13 1 0 -0.819602 -1.462508 1.687284 14 6 0 -0.513132 1.686458 0.193707 15 1 0 -0.340032 2.500116 0.929504 16 1 0 -0.722439 2.129852 -0.804290 17 16 0 -2.198388 -0.387170 0.036272 18 8 0 -1.725756 1.102208 0.668658 19 8 0 -2.170943 -0.345963 -1.426325 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1307949 0.7410819 0.6197683 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 343.2477558304 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\fht14\Labs\Year3\Transition States\Method3\rotatedA_productopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000891 -0.001706 0.000982 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) = -0.779855004281E-01 A.U. after 16 cycles NFock= 15 Conv=0.81D-08 -V/T= 0.9977 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 0.000462120 -0.000040864 -0.000149143 2 1 0.000003885 0.000010466 0.000003622 3 6 -0.000359938 -0.000220133 0.000187759 4 1 -0.000002169 0.000002536 0.000003455 5 6 -0.000273226 0.000385717 -0.000041813 6 1 -0.000011037 0.000000241 -0.000003069 7 6 0.000464870 -0.000204321 -0.000114103 8 1 0.000010858 -0.000004449 -0.000006308 9 6 -0.000213323 -0.000070783 0.000364459 10 6 -0.000320448 0.000192063 0.000098116 11 6 -0.000981607 0.000703206 -0.000312986 12 1 -0.000202188 0.000333903 -0.000123242 13 1 0.000007284 -0.000040340 -0.000130533 14 6 -0.000239385 -0.000525125 -0.000410322 15 1 0.000117525 0.000083678 0.000186632 16 1 -0.000050445 0.000088646 -0.000043016 17 16 0.001827207 -0.001322528 0.000304280 18 8 -0.000051123 0.000536950 0.000134695 19 8 -0.000188863 0.000091139 0.000051519 ------------------------------------------------------------------- Cartesian Forces: Max 0.001827207 RMS 0.000400164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.006147115 RMS 0.001198727 Search for a local minimum. Step number 64 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 49 53 55 57 56 59 58 61 60 62 63 64 DE= -1.23D-05 DEPred=-1.74D-05 R= 7.06D-01 TightC=F SS= 1.41D+00 RLast= 1.55D-01 DXNew= 1.4142D-01 4.6526D-01 Trust test= 7.06D-01 RLast= 1.55D-01 DXMaxT set to 1.41D-01 ITU= 1 1 0 -1 0 -1 0 -1 0 1 0 -1 1 1 0 -1 1 0 -1 1 ITU= 0 -1 1 0 -1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 1 1 1 1 1 1 1 0 -1 0 -1 0 -1 1 1 1 ITU= 0 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00116 0.00749 0.00936 0.01073 0.01427 Eigenvalues --- 0.01891 0.02226 0.02359 0.02839 0.03005 Eigenvalues --- 0.03261 0.04085 0.05008 0.05468 0.06229 Eigenvalues --- 0.07857 0.08807 0.10069 0.10638 0.10939 Eigenvalues --- 0.11039 0.11138 0.11456 0.13287 0.13934 Eigenvalues --- 0.14795 0.15019 0.15466 0.16606 0.20150 Eigenvalues --- 0.21850 0.23553 0.26217 0.26344 0.26731 Eigenvalues --- 0.27480 0.27797 0.28027 0.28050 0.32210 Eigenvalues --- 0.38888 0.39966 0.43496 0.50143 0.54921 Eigenvalues --- 0.63836 0.64193 0.66918 0.77350 0.96003 Eigenvalues --- 4.92833 RFO step: Lambda=-5.00804821D-05 EMin= 1.15684213D-03 Quartic linear search produced a step of -0.25693. Iteration 1 RMS(Cart)= 0.01502226 RMS(Int)= 0.00009684 Iteration 2 RMS(Cart)= 0.00013930 RMS(Int)= 0.00002439 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002439 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05757 -0.00001 -0.00003 0.00016 0.00014 2.05771 R2 2.63456 -0.00002 -0.00015 -0.00025 -0.00040 2.63416 R3 2.66074 0.00000 0.00006 -0.00001 0.00005 2.66079 R4 2.05749 0.00000 -0.00001 0.00011 0.00011 2.05759 R5 2.64442 0.00068 0.00017 -0.00022 -0.00005 2.64437 R6 2.05649 -0.00001 0.00001 -0.00002 -0.00001 2.05648 R7 2.63498 -0.00022 -0.00015 -0.00029 -0.00044 2.63454 R8 2.05943 0.00000 0.00000 0.00001 0.00001 2.05944 R9 2.65634 -0.00014 0.00015 -0.00072 -0.00056 2.65578 R10 2.65602 -0.00149 -0.00001 -0.00114 -0.00115 2.65488 R11 2.84473 -0.00175 0.00018 -0.00007 0.00011 2.84484 R12 2.81602 0.00051 -0.00027 0.00208 0.00181 2.81783 R13 2.09290 -0.00027 -0.00018 0.00125 0.00107 2.09397 R14 2.09664 -0.00013 -0.00013 0.00095 0.00081 2.09745 R15 2.09870 0.00001 -0.00010 -0.00302 -0.00316 2.09554 R16 2.10126 0.00007 -0.00007 -0.00062 -0.00070 2.10056 R17 2.69734 -0.00175 0.00006 -0.00022 -0.00015 2.69719 R18 3.75215 0.00069 0.00085 0.00156 0.00242 3.75457 R19 3.18549 0.00041 0.00086 -0.00387 -0.00302 3.18247 R20 2.76549 -0.00005 -0.00023 0.00153 0.00130 2.76680 A1 2.08645 0.00026 0.00018 -0.00047 -0.00029 2.08616 A2 2.08838 0.00027 -0.00001 -0.00012 -0.00013 2.08826 A3 2.10835 -0.00053 -0.00017 0.00060 0.00042 2.10877 A4 2.09513 -0.00011 0.00007 -0.00010 -0.00003 2.09511 A5 2.09270 0.00022 0.00001 0.00022 0.00023 2.09293 A6 2.09535 -0.00011 -0.00008 -0.00013 -0.00020 2.09515 A7 2.09692 -0.00002 -0.00011 0.00013 0.00002 2.09694 A8 2.08956 0.00004 0.00011 -0.00057 -0.00046 2.08910 A9 2.09670 -0.00002 0.00000 0.00043 0.00044 2.09713 A10 2.08531 0.00043 0.00005 0.00042 0.00047 2.08578 A11 2.10873 -0.00089 -0.00004 -0.00037 -0.00040 2.10833 A12 2.08914 0.00046 -0.00001 -0.00006 -0.00007 2.08908 A13 2.08600 0.00114 -0.00018 0.00164 0.00147 2.08746 A14 2.03585 0.00360 -0.00009 0.00205 0.00196 2.03781 A15 2.16101 -0.00475 0.00030 -0.00381 -0.00350 2.15751 A16 2.08103 0.00003 0.00026 -0.00155 -0.00130 2.07973 A17 2.06088 0.00219 0.00082 -0.00263 -0.00181 2.05906 A18 2.14109 -0.00222 -0.00106 0.00400 0.00293 2.14402 A19 1.94074 0.00030 0.00051 -0.00324 -0.00273 1.93801 A20 1.91518 0.00001 0.00047 -0.00256 -0.00209 1.91309 A21 1.85394 0.00003 0.00009 -0.00143 -0.00134 1.85260 A22 1.95220 0.00178 -0.00121 -0.00256 -0.00374 1.94845 A23 1.92646 0.00087 0.00041 -0.00056 -0.00014 1.92632 A24 2.00747 -0.00615 0.00161 -0.00440 -0.00279 2.00468 A25 1.90904 -0.00018 -0.00032 0.00245 0.00209 1.91114 A26 1.87754 0.00241 -0.00117 0.00306 0.00188 1.87941 A27 1.92282 0.00001 0.00013 -0.00200 -0.00186 1.92096 A28 2.06578 -0.00181 0.00004 0.00364 0.00355 2.06934 A29 2.61997 -0.00250 -0.00284 0.00466 0.00191 2.62188 D1 -0.00087 -0.00004 -0.00032 0.00102 0.00070 -0.00017 D2 3.13861 -0.00012 -0.00066 0.00166 0.00100 3.13961 D3 -3.13963 0.00000 -0.00028 0.00016 -0.00012 -3.13974 D4 -0.00015 -0.00007 -0.00061 0.00080 0.00018 0.00003 D5 -3.13637 0.00003 -0.00042 0.00545 0.00503 -3.13134 D6 0.02568 -0.00020 -0.00182 0.01483 0.01300 0.03868 D7 0.00239 -0.00002 -0.00047 0.00631 0.00585 0.00823 D8 -3.11875 -0.00025 -0.00187 0.01569 0.01381 -3.10494 D9 3.14153 0.00007 0.00081 -0.00403 -0.00322 3.13831 D10 -0.00329 0.00004 0.00073 -0.00537 -0.00464 -0.00793 D11 -0.00218 0.00000 0.00047 -0.00339 -0.00291 -0.00510 D12 3.13618 -0.00003 0.00039 -0.00472 -0.00434 3.13184 D13 -3.13460 0.00003 0.00001 0.00324 0.00326 -3.13134 D14 0.00452 0.00007 0.00024 0.00279 0.00304 0.00756 D15 0.00377 0.00001 -0.00007 0.00191 0.00183 0.00560 D16 -3.14030 0.00005 0.00016 0.00145 0.00162 -3.13868 D17 -0.00227 -0.00017 -0.00132 0.00435 0.00302 0.00075 D18 -3.11738 0.00012 -0.00287 0.00894 0.00607 -3.11130 D19 3.13684 -0.00013 -0.00109 0.00390 0.00281 3.13965 D20 0.02174 0.00016 -0.00263 0.00849 0.00586 0.02759 D21 -0.00118 0.00014 0.00142 -0.00881 -0.00739 -0.00856 D22 3.11897 0.00043 0.00291 -0.01872 -0.01582 3.10315 D23 3.11192 -0.00003 0.00308 -0.01364 -0.01056 3.10136 D24 -0.05112 0.00026 0.00456 -0.02356 -0.01900 -0.07011 D25 -0.96195 -0.00054 -0.01064 0.03063 0.02002 -0.94193 D26 1.16787 0.00107 -0.01158 0.03160 0.02002 1.18789 D27 -2.98729 0.00045 -0.01163 0.03201 0.02035 -2.96694 D28 2.20738 -0.00034 -0.01225 0.03534 0.02311 2.23050 D29 -1.94598 0.00126 -0.01319 0.03631 0.02311 -1.92287 D30 0.18204 0.00065 -0.01324 0.03672 0.02345 0.20549 D31 -0.56124 -0.00012 0.00674 -0.02069 -0.01396 -0.57520 D32 1.48468 0.00009 0.00745 -0.02599 -0.01853 1.46614 D33 2.60157 -0.00039 0.00527 -0.01090 -0.00562 2.59594 D34 -1.63571 -0.00017 0.00599 -0.01620 -0.01020 -1.64591 D35 -0.80043 0.00199 0.01124 -0.01594 -0.00474 -0.80517 D36 1.35382 0.00074 0.01198 -0.01734 -0.00540 1.34842 D37 -0.88391 0.00030 -0.00233 -0.00474 -0.00697 -0.89089 D38 -1.12764 -0.00084 -0.01338 0.00732 -0.00616 -1.13380 Item Value Threshold Converged? Maximum Force 0.006147 0.000450 NO RMS Force 0.001199 0.000300 NO Maximum Displacement 0.052531 0.001800 NO RMS Displacement 0.015040 0.001200 NO Predicted change in Energy=-2.572062D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.516414 -1.421311 0.538760 2 1 0 1.354365 -2.433198 0.906877 3 6 0 2.763509 -1.068402 0.025659 4 1 0 3.567660 -1.801849 -0.005142 5 6 0 2.979981 0.229032 -0.451789 6 1 0 3.953012 0.509466 -0.850339 7 6 0 1.941820 1.158982 -0.419664 8 1 0 2.111013 2.165716 -0.801164 9 6 0 0.680954 0.812364 0.095273 10 6 0 0.464296 -0.486692 0.584412 11 6 0 -0.828473 -0.917756 1.189730 12 1 0 -1.016391 -1.993578 1.002264 13 1 0 -0.781052 -0.800269 2.292398 14 6 0 -0.385237 1.874164 0.049141 15 1 0 -0.047938 2.813594 0.532246 16 1 0 -0.678677 2.082382 -1.002583 17 16 0 -2.253219 0.034212 0.594255 18 8 0 -1.572959 1.563886 0.777291 19 8 0 -2.420011 -0.274497 -0.827202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088892 0.000000 3 C 1.393938 2.150558 0.000000 4 H 2.155980 2.475693 1.088831 0.000000 5 C 2.418025 3.402362 1.399340 2.160865 0.000000 6 H 3.405071 4.301168 2.161471 2.490989 1.088244 7 C 2.785222 3.874090 2.415518 3.403191 1.394137 8 H 3.875010 4.963862 3.401309 4.300818 2.151258 9 C 2.425691 3.412603 2.806984 3.895801 2.434148 10 C 1.408030 2.164508 2.436590 3.421707 2.813297 11 C 2.485121 2.672331 3.778901 4.640618 4.302793 12 H 2.637693 2.413058 4.012150 4.697356 4.798463 13 H 2.956229 3.024258 4.215912 5.019278 4.768164 14 C 3.836165 4.723906 4.309739 5.398279 3.779164 15 H 4.514606 5.443862 4.819830 5.887585 4.100803 16 H 4.412486 5.307519 4.778427 5.840678 4.138123 17 S 4.041257 4.381838 5.167844 6.132946 5.340276 18 O 4.302619 4.956077 5.128240 6.194057 4.901198 19 O 4.321629 4.681125 5.312865 6.233843 5.436395 6 7 8 9 10 6 H 0.000000 7 C 2.156907 0.000000 8 H 2.477609 1.089808 0.000000 9 C 3.419400 1.405378 2.163383 0.000000 10 C 3.901535 2.428886 3.415664 1.404900 0.000000 11 C 5.390867 3.818051 4.702344 2.543526 1.491134 12 H 5.864498 4.550992 5.507516 3.402488 2.153541 13 H 5.831258 4.313696 5.170225 3.092799 2.136923 14 C 4.635933 2.479205 2.653166 1.505427 2.565514 15 H 4.819560 2.757356 2.618931 2.174202 3.340209 16 H 4.893852 2.838920 2.798193 2.160285 3.228790 17 S 6.389838 4.459988 5.053417 3.076341 2.767007 18 O 5.856393 3.735013 4.052822 2.471853 2.896978 19 O 6.421103 4.609394 5.146406 3.412947 3.218215 11 12 13 14 15 11 C 0.000000 12 H 1.108083 0.000000 13 H 1.109923 1.773081 0.000000 14 C 3.048314 4.033140 3.513041 0.000000 15 H 3.868397 4.926228 4.086025 1.108914 0.000000 16 H 3.718804 4.554878 4.379161 1.111569 1.813339 17 S 1.814038 2.410010 2.397357 2.678045 3.548531 18 O 2.623531 3.607760 2.917515 1.427290 1.986833 19 O 2.648545 2.876167 3.562937 3.086263 4.124455 16 17 18 19 16 H 0.000000 17 S 3.037116 0.000000 18 O 2.058283 1.684090 0.000000 19 O 2.935623 1.464125 2.582934 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 1.701224 -1.445513 0.128766 2 1 0 1.620464 -2.526255 0.234409 3 6 0 2.944257 -0.871864 -0.133643 4 1 0 3.826113 -1.502979 -0.231503 5 6 0 3.056939 0.515922 -0.273297 6 1 0 4.026044 0.967991 -0.475153 7 6 0 1.921152 1.316144 -0.158189 8 1 0 2.010883 2.395727 -0.277055 9 6 0 0.663605 0.746927 0.105734 10 6 0 0.549772 -0.645236 0.256291 11 6 0 -0.738569 -1.320512 0.584410 12 1 0 -0.782787 -2.332680 0.135624 13 1 0 -0.813892 -1.466049 1.682168 14 6 0 -0.507254 1.690875 0.171785 15 1 0 -0.328927 2.513698 0.893486 16 1 0 -0.717405 2.117559 -0.832885 17 16 0 -2.197121 -0.383164 0.050801 18 8 0 -1.717682 1.112326 0.658919 19 8 0 -2.186483 -0.356931 -1.413050 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1387290 0.7414231 0.6187878 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 343.3410838516 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\fht14\Labs\Year3\Transition States\Method3\rotatedA_productopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001964 -0.000484 0.001375 Ang= 0.28 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) = -0.779415114198E-01 A.U. after 15 cycles NFock= 14 Conv=0.50D-08 -V/T= 0.9977 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 0.000424143 -0.000291392 0.000023608 2 1 0.000025651 0.000018689 0.000034401 3 6 -0.000185807 -0.000327260 0.000108822 4 1 -0.000000110 0.000008626 0.000033445 5 6 -0.000164880 0.000307626 -0.000188894 6 1 -0.000006771 0.000012574 -0.000010156 7 6 0.000502394 -0.000045262 -0.000264455 8 1 0.000023928 0.000004815 -0.000002418 9 6 -0.000878680 -0.000065006 0.000149990 10 6 0.000355551 -0.000346067 0.000791041 11 6 0.002484957 -0.001500781 0.000725065 12 1 0.000152741 -0.000282557 0.000095768 13 1 0.000165201 -0.000056930 0.000056530 14 6 -0.000018769 -0.001226074 -0.000387106 15 1 -0.000121682 0.000936452 0.000508911 16 1 -0.000180313 0.000128615 -0.000122509 17 16 -0.002282395 0.000908530 -0.001689390 18 8 0.000236369 0.001579965 0.000356134 19 8 -0.000531528 0.000235440 -0.000218789 ------------------------------------------------------------------- Cartesian Forces: Max 0.002484957 RMS 0.000681803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.011750479 RMS 0.002426649 Search for a local minimum. Step number 65 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 49 53 55 57 56 59 58 61 60 62 63 65 64 DE= 4.40D-05 DEPred=-2.57D-05 R=-1.71D+00 Trust test=-1.71D+00 RLast= 7.17D-02 DXMaxT set to 7.07D-02 ITU= -1 1 1 0 -1 0 -1 0 -1 0 1 0 -1 1 1 0 -1 1 0 -1 ITU= 1 0 -1 1 0 -1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 1 1 1 1 1 1 1 0 -1 0 -1 0 -1 1 1 ITU= 1 0 -1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.73232. Iteration 1 RMS(Cart)= 0.01101917 RMS(Int)= 0.00005027 Iteration 2 RMS(Cart)= 0.00007431 RMS(Int)= 0.00000080 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05771 -0.00001 -0.00010 0.00000 -0.00010 2.05761 R2 2.63416 -0.00089 0.00030 0.00000 0.00030 2.63446 R3 2.66079 0.00069 -0.00004 0.00000 -0.00004 2.66075 R4 2.05759 -0.00001 -0.00008 0.00000 -0.00008 2.05751 R5 2.64437 -0.00071 0.00004 0.00000 0.00004 2.64441 R6 2.05648 0.00000 0.00001 0.00000 0.00001 2.05649 R7 2.63454 -0.00045 0.00033 0.00000 0.00033 2.63486 R8 2.05944 0.00001 -0.00001 0.00000 -0.00001 2.05943 R9 2.65578 0.00115 0.00041 0.00000 0.00041 2.65619 R10 2.65488 0.00341 0.00084 0.00000 0.00084 2.65572 R11 2.84484 0.00391 -0.00008 0.00000 -0.00008 2.84476 R12 2.81783 -0.00154 -0.00133 0.00000 -0.00133 2.81651 R13 2.09397 0.00023 -0.00078 0.00000 -0.00078 2.09319 R14 2.09745 0.00006 -0.00060 0.00000 -0.00060 2.09685 R15 2.09554 0.00168 0.00231 0.00000 0.00231 2.09786 R16 2.10056 0.00019 0.00051 0.00000 0.00051 2.10107 R17 2.69719 0.00229 0.00011 0.00000 0.00011 2.69730 R18 3.75457 -0.00149 -0.00177 0.00000 -0.00177 3.75280 R19 3.18247 0.00030 0.00221 0.00000 0.00221 3.18468 R20 2.76680 0.00022 -0.00095 0.00000 -0.00095 2.76584 A1 2.08616 -0.00050 0.00021 0.00000 0.00021 2.08638 A2 2.08826 -0.00047 0.00009 0.00000 0.00009 2.08835 A3 2.10877 0.00097 -0.00031 0.00000 -0.00031 2.10846 A4 2.09511 0.00016 0.00002 0.00000 0.00002 2.09513 A5 2.09293 -0.00033 -0.00017 0.00000 -0.00017 2.09276 A6 2.09515 0.00017 0.00015 0.00000 0.00015 2.09530 A7 2.09694 -0.00006 -0.00002 0.00000 -0.00002 2.09692 A8 2.08910 0.00016 0.00034 0.00000 0.00034 2.08944 A9 2.09713 -0.00010 -0.00032 0.00000 -0.00032 2.09681 A10 2.08578 -0.00094 -0.00034 0.00000 -0.00034 2.08544 A11 2.10833 0.00183 0.00030 0.00000 0.00030 2.10862 A12 2.08908 -0.00089 0.00005 0.00000 0.00005 2.08912 A13 2.08746 -0.00271 -0.00107 0.00000 -0.00107 2.08639 A14 2.03781 -0.00744 -0.00143 0.00000 -0.00143 2.03638 A15 2.15751 0.01016 0.00257 0.00000 0.00257 2.16007 A16 2.07973 0.00008 0.00095 0.00000 0.00095 2.08068 A17 2.05906 -0.00429 0.00133 0.00000 0.00133 2.06040 A18 2.14402 0.00420 -0.00215 0.00000 -0.00215 2.14187 A19 1.93801 -0.00022 0.00200 0.00000 0.00200 1.94001 A20 1.91309 -0.00028 0.00153 0.00000 0.00153 1.91463 A21 1.85260 -0.00001 0.00098 0.00000 0.00098 1.85359 A22 1.94845 -0.00300 0.00274 0.00000 0.00274 1.95120 A23 1.92632 -0.00070 0.00010 0.00000 0.00010 1.92642 A24 2.00468 0.01175 0.00204 0.00000 0.00205 2.00672 A25 1.91114 -0.00021 -0.00153 0.00000 -0.00153 1.90960 A26 1.87941 -0.00519 -0.00137 0.00000 -0.00137 1.87804 A27 1.92096 -0.00015 0.00136 0.00000 0.00136 1.92232 A28 2.06934 0.00113 -0.00260 0.00000 -0.00260 2.06673 A29 2.62188 0.00354 -0.00140 0.00000 -0.00140 2.62048 D1 -0.00017 0.00010 -0.00051 0.00000 -0.00051 -0.00068 D2 3.13961 0.00029 -0.00073 0.00000 -0.00073 3.13887 D3 -3.13974 -0.00002 0.00009 0.00000 0.00009 -3.13966 D4 0.00003 0.00017 -0.00013 0.00000 -0.00013 -0.00010 D5 -3.13134 -0.00005 -0.00368 0.00000 -0.00368 -3.13502 D6 0.03868 0.00037 -0.00952 0.00000 -0.00952 0.02916 D7 0.00823 0.00007 -0.00428 0.00000 -0.00428 0.00395 D8 -3.10494 0.00049 -0.01012 0.00000 -0.01011 -3.11505 D9 3.13831 -0.00016 0.00236 0.00000 0.00236 3.14067 D10 -0.00793 -0.00009 0.00340 0.00000 0.00340 -0.00454 D11 -0.00510 0.00003 0.00213 0.00000 0.00213 -0.00296 D12 3.13184 0.00010 0.00318 0.00000 0.00318 3.13502 D13 -3.13134 -0.00005 -0.00238 0.00000 -0.00238 -3.13372 D14 0.00756 -0.00023 -0.00223 0.00000 -0.00223 0.00534 D15 0.00560 0.00002 -0.00134 0.00000 -0.00134 0.00426 D16 -3.13868 -0.00016 -0.00118 0.00000 -0.00118 -3.13987 D17 0.00075 0.00046 -0.00221 0.00000 -0.00221 -0.00146 D18 -3.11130 -0.00014 -0.00445 0.00000 -0.00445 -3.11575 D19 3.13965 0.00029 -0.00206 0.00000 -0.00206 3.13759 D20 0.02759 -0.00031 -0.00429 0.00000 -0.00429 0.02330 D21 -0.00856 -0.00037 0.00541 0.00000 0.00541 -0.00316 D22 3.10315 -0.00096 0.01159 0.00000 0.01159 3.11474 D23 3.10136 -0.00006 0.00773 0.00000 0.00773 3.10909 D24 -0.07011 -0.00065 0.01391 0.00000 0.01391 -0.05620 D25 -0.94193 0.00043 -0.01466 0.00000 -0.01466 -0.95659 D26 1.18789 -0.00239 -0.01466 0.00000 -0.01466 1.17323 D27 -2.96694 -0.00125 -0.01491 0.00000 -0.01491 -2.98184 D28 2.23050 0.00006 -0.01693 0.00000 -0.01693 2.21357 D29 -1.92287 -0.00276 -0.01693 0.00000 -0.01692 -1.93979 D30 0.20549 -0.00162 -0.01717 0.00000 -0.01717 0.18832 D31 -0.57520 -0.00005 0.01022 0.00000 0.01022 -0.56497 D32 1.46614 -0.00037 0.01357 0.00000 0.01357 1.47971 D33 2.59594 0.00047 0.00412 0.00000 0.00412 2.60006 D34 -1.64591 0.00015 0.00747 0.00000 0.00747 -1.63844 D35 -0.80517 -0.00568 0.00347 0.00000 0.00347 -0.80170 D36 1.34842 -0.00249 0.00395 0.00000 0.00396 1.35237 D37 -0.89089 -0.00318 0.00511 0.00000 0.00510 -0.88578 D38 -1.13380 0.00168 0.00451 0.00000 0.00451 -1.12929 Item Value Threshold Converged? Maximum Force 0.011750 0.000450 NO RMS Force 0.002427 0.000300 NO Maximum Displacement 0.038546 0.001800 NO RMS Displacement 0.011018 0.001200 NO Predicted change in Energy=-5.961399D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.520029 -1.421480 0.545786 2 1 0 1.361068 -2.431686 0.919664 3 6 0 2.764510 -1.068943 0.025706 4 1 0 3.569939 -1.800958 -0.004328 5 6 0 2.976247 0.226274 -0.459877 6 1 0 3.946419 0.505901 -0.865903 7 6 0 1.937552 1.155796 -0.425247 8 1 0 2.104367 2.161233 -0.811180 9 6 0 0.679461 0.810539 0.097920 10 6 0 0.466528 -0.488395 0.590285 11 6 0 -0.827503 -0.920387 1.190497 12 1 0 -1.011501 -1.997812 1.010972 13 1 0 -0.790262 -0.791976 2.292020 14 6 0 -0.384228 1.875045 0.058260 15 1 0 -0.049295 2.811025 0.552393 16 1 0 -0.672895 2.094885 -0.992705 17 16 0 -2.256541 0.033182 0.576627 18 8 0 -1.577007 1.562277 0.777132 19 8 0 -2.407819 -0.268274 -0.847600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088838 0.000000 3 C 1.394094 2.150786 0.000000 4 H 2.156098 2.476023 1.088790 0.000000 5 C 2.418062 3.402453 1.399361 2.160941 0.000000 6 H 3.405148 4.301361 2.161483 2.491114 1.088248 7 C 2.785603 3.874422 2.415923 3.403565 1.394309 8 H 3.875389 4.964193 3.401500 4.300915 2.151199 9 C 2.426736 3.413484 2.808041 3.896823 2.434693 10 C 1.408011 2.164503 2.436495 3.421629 2.812878 11 C 2.485489 2.673428 3.779070 4.641175 4.301986 12 H 2.637650 2.413641 4.011459 4.696719 4.797091 13 H 2.963622 3.033189 4.224843 5.030170 4.774554 14 C 3.838092 4.726098 4.310763 5.399291 3.778849 15 H 4.514081 5.441510 4.821727 5.888903 4.106036 16 H 4.420485 5.318270 4.781497 5.844323 4.134228 17 S 4.047156 4.390939 5.170024 6.135914 5.337948 18 O 4.306734 4.960276 5.131933 6.197829 4.903796 19 O 4.324280 4.691277 5.306290 6.228468 5.420615 6 7 8 9 10 6 H 0.000000 7 C 2.156871 0.000000 8 H 2.477151 1.089805 0.000000 9 C 3.419762 1.405596 2.163607 0.000000 10 C 3.901122 2.428700 3.415721 1.405344 0.000000 11 C 5.390122 3.816634 4.700952 2.541804 1.490432 12 H 5.862781 4.550261 5.506952 3.402918 2.154039 13 H 5.838931 4.314896 5.170123 3.089048 2.137191 14 C 4.634991 2.478257 2.651591 1.505384 2.567622 15 H 4.826064 2.764620 2.630555 2.177057 3.339713 16 H 4.886615 2.831665 2.783978 2.160526 3.236892 17 S 6.386006 4.455831 5.046991 3.074663 2.772604 18 O 5.858646 3.736719 4.053887 2.473477 2.901069 19 O 6.401252 4.592233 5.124807 3.404283 3.221464 11 12 13 14 15 11 C 0.000000 12 H 1.107668 0.000000 13 H 1.109607 1.773153 0.000000 14 C 3.048424 4.037344 3.502506 0.000000 15 H 3.864741 4.925550 4.069024 1.110138 0.000000 16 H 3.725874 4.569414 4.374604 1.111839 1.813577 17 S 1.824357 2.421512 2.402797 2.677073 3.548088 18 O 2.626071 3.612300 2.907982 1.427348 1.985896 19 O 2.660167 2.897464 3.570430 3.083718 4.123675 16 17 18 19 16 H 0.000000 17 S 3.036668 0.000000 18 O 2.057526 1.685259 0.000000 19 O 2.935223 1.463620 2.584747 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 1.707370 -1.443548 0.135291 2 1 0 1.631708 -2.524096 0.246018 3 6 0 2.946710 -0.865466 -0.135554 4 1 0 3.830957 -1.492997 -0.234426 5 6 0 3.052155 0.522149 -0.282570 6 1 0 4.017818 0.977586 -0.493181 7 6 0 1.913897 1.318398 -0.162343 8 1 0 1.999040 2.397942 -0.284853 9 6 0 0.659959 0.745381 0.111500 10 6 0 0.553109 -0.647565 0.264071 11 6 0 -0.733698 -1.326168 0.588132 12 1 0 -0.772894 -2.340976 0.145913 13 1 0 -0.818103 -1.463362 1.685985 14 6 0 -0.511545 1.687683 0.187825 15 1 0 -0.337044 2.503825 0.919855 16 1 0 -0.721077 2.126605 -0.811990 17 16 0 -2.198044 -0.386114 0.040163 18 8 0 -1.723584 1.104943 0.666049 19 8 0 -2.175096 -0.348929 -1.422805 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1329229 0.7411779 0.6195061 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 343.2730689065 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\rotatedA_productopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000535 -0.000129 0.000373 Ang= 0.08 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001428 0.000355 -0.001002 Ang= -0.20 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) = -0.779924968189E-01 A.U. after 8 cycles NFock= 7 Conv=0.10D-07 -V/T= 0.9977 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 0.000451832 -0.000107153 -0.000102492 2 1 0.000009824 0.000012702 0.000011898 3 6 -0.000313379 -0.000248774 0.000166530 4 1 -0.000001575 0.000004201 0.000011470 5 6 -0.000244944 0.000364696 -0.000081197 6 1 -0.000009872 0.000003550 -0.000005020 7 6 0.000474726 -0.000161797 -0.000154679 8 1 0.000014256 -0.000001938 -0.000005268 9 6 -0.000392011 -0.000070315 0.000308027 10 6 -0.000137208 0.000049533 0.000283444 11 6 -0.000064165 0.000113969 -0.000034395 12 1 -0.000104042 0.000167275 -0.000060725 13 1 0.000049570 -0.000044094 -0.000079357 14 6 -0.000180806 -0.000712826 -0.000406057 15 1 0.000053435 0.000310701 0.000274555 16 1 -0.000084995 0.000099577 -0.000064421 17 16 0.000728136 -0.000726961 -0.000238347 18 8 0.000026939 0.000819191 0.000195502 19 8 -0.000275722 0.000128463 -0.000019468 ------------------------------------------------------------------- Cartesian Forces: Max 0.000819191 RMS 0.000269395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001382641 RMS 0.000303092 Search for a local minimum. Step number 66 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 49 53 55 57 56 59 58 61 60 62 63 65 64 66 ITU= 0 -1 1 1 0 -1 0 -1 0 -1 0 1 0 -1 1 1 0 -1 1 0 ITU= -1 1 0 -1 1 0 -1 1 1 1 1 0 -1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 1 1 1 1 1 1 1 0 -1 0 -1 0 -1 1 ITU= 1 1 0 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00046 0.00776 0.00968 0.01045 0.01322 Eigenvalues --- 0.01883 0.02231 0.02358 0.02846 0.03004 Eigenvalues --- 0.03261 0.04166 0.05086 0.05528 0.06512 Eigenvalues --- 0.07943 0.09512 0.10130 0.10633 0.10938 Eigenvalues --- 0.11079 0.11142 0.11461 0.13476 0.14235 Eigenvalues --- 0.14796 0.15023 0.16539 0.18877 0.20551 Eigenvalues --- 0.22713 0.25997 0.26334 0.26521 0.26785 Eigenvalues --- 0.27505 0.27850 0.28034 0.29604 0.33434 Eigenvalues --- 0.38745 0.40453 0.43337 0.50015 0.54284 Eigenvalues --- 0.64087 0.65446 0.68431 0.88784 1.00169 Eigenvalues --- 7.79490 RFO step: Lambda=-7.59683105D-06 EMin= 4.56160647D-04 Quartic linear search produced a step of 0.00039. Iteration 1 RMS(Cart)= 0.00453628 RMS(Int)= 0.00001756 Iteration 2 RMS(Cart)= 0.00002673 RMS(Int)= 0.00000321 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000321 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05761 -0.00001 0.00000 -0.00004 -0.00004 2.05757 R2 2.63446 -0.00025 0.00000 -0.00043 -0.00043 2.63402 R3 2.66075 0.00018 0.00000 0.00034 0.00034 2.66110 R4 2.05751 0.00000 0.00000 0.00000 0.00000 2.05751 R5 2.64441 0.00031 0.00000 0.00042 0.00042 2.64483 R6 2.05649 -0.00001 0.00000 0.00002 0.00002 2.05651 R7 2.63486 -0.00028 0.00000 -0.00046 -0.00046 2.63440 R8 2.05943 0.00000 0.00000 0.00003 0.00003 2.05947 R9 2.65619 0.00020 0.00000 0.00071 0.00071 2.65691 R10 2.65572 -0.00017 0.00000 -0.00023 -0.00023 2.65549 R11 2.84476 -0.00024 0.00000 -0.00055 -0.00055 2.84422 R12 2.81651 -0.00004 0.00000 -0.00051 -0.00051 2.81600 R13 2.09319 -0.00014 0.00000 -0.00030 -0.00030 2.09289 R14 2.09685 -0.00008 0.00000 -0.00014 -0.00014 2.09671 R15 2.09786 0.00045 0.00000 0.00126 0.00127 2.09912 R16 2.10107 0.00010 0.00000 0.00023 0.00023 2.10130 R17 2.69730 -0.00067 0.00000 -0.00047 -0.00047 2.69683 R18 3.75280 0.00011 0.00000 -0.00031 -0.00031 3.75249 R19 3.18468 0.00039 0.00000 0.00130 0.00130 3.18598 R20 2.76584 0.00002 0.00000 -0.00015 -0.00015 2.76569 A1 2.08638 0.00006 0.00000 0.00036 0.00036 2.08673 A2 2.08835 0.00007 0.00000 -0.00014 -0.00014 2.08821 A3 2.10846 -0.00013 0.00000 -0.00021 -0.00021 2.10824 A4 2.09513 -0.00004 0.00000 0.00022 0.00022 2.09534 A5 2.09276 0.00007 0.00000 -0.00008 -0.00008 2.09268 A6 2.09530 -0.00003 0.00000 -0.00014 -0.00014 2.09516 A7 2.09692 -0.00003 0.00000 -0.00022 -0.00022 2.09671 A8 2.08944 0.00007 0.00000 0.00016 0.00016 2.08960 A9 2.09681 -0.00004 0.00000 0.00005 0.00005 2.09687 A10 2.08544 0.00007 0.00000 0.00002 0.00002 2.08545 A11 2.10862 -0.00017 0.00000 0.00019 0.00019 2.10881 A12 2.08912 0.00010 0.00000 -0.00020 -0.00020 2.08892 A13 2.08639 0.00012 0.00000 -0.00065 -0.00065 2.08573 A14 2.03638 0.00066 0.00000 -0.00076 -0.00076 2.03561 A15 2.16007 -0.00078 0.00000 0.00141 0.00141 2.16148 A16 2.08068 0.00004 0.00000 0.00060 0.00060 2.08129 A17 2.06040 0.00046 0.00000 0.00061 0.00061 2.06100 A18 2.14187 -0.00049 0.00000 -0.00119 -0.00119 2.14069 A19 1.94001 0.00016 0.00000 0.00083 0.00083 1.94084 A20 1.91463 -0.00007 0.00000 0.00005 0.00005 1.91467 A21 1.85359 0.00002 0.00000 0.00040 0.00040 1.85399 A22 1.95120 0.00051 0.00000 -0.00026 -0.00026 1.95093 A23 1.92642 0.00045 0.00000 0.00063 0.00063 1.92704 A24 2.00672 -0.00138 0.00000 0.00130 0.00130 2.00802 A25 1.90960 -0.00019 0.00000 -0.00031 -0.00031 1.90930 A26 1.87804 0.00037 0.00000 -0.00096 -0.00096 1.87708 A27 1.92232 -0.00003 0.00000 -0.00052 -0.00052 1.92180 A28 2.06673 -0.00103 0.00000 -0.00059 -0.00057 2.06617 A29 2.62048 -0.00090 0.00000 -0.00194 -0.00196 2.61852 D1 -0.00068 0.00000 0.00000 0.00025 0.00025 -0.00043 D2 3.13887 -0.00001 0.00000 0.00018 0.00018 3.13906 D3 -3.13966 0.00000 0.00000 0.00009 0.00009 -3.13957 D4 -0.00010 -0.00001 0.00000 0.00002 0.00002 -0.00008 D5 -3.13502 0.00000 0.00000 -0.00116 -0.00115 -3.13618 D6 0.02916 -0.00004 0.00000 -0.00226 -0.00225 0.02691 D7 0.00395 0.00000 0.00000 -0.00099 -0.00099 0.00296 D8 -3.11505 -0.00004 0.00000 -0.00209 -0.00209 -3.11714 D9 3.14067 0.00001 0.00000 0.00089 0.00089 3.14156 D10 -0.00454 0.00001 0.00000 0.00080 0.00080 -0.00374 D11 -0.00296 0.00001 0.00000 0.00082 0.00082 -0.00214 D12 3.13502 0.00001 0.00000 0.00073 0.00073 3.13575 D13 -3.13372 0.00001 0.00000 -0.00034 -0.00034 -3.13406 D14 0.00534 -0.00001 0.00000 -0.00064 -0.00064 0.00470 D15 0.00426 0.00001 0.00000 -0.00044 -0.00044 0.00382 D16 -3.13987 -0.00001 0.00000 -0.00073 -0.00073 -3.14060 D17 -0.00146 0.00000 0.00000 -0.00034 -0.00034 -0.00180 D18 -3.11575 0.00005 0.00000 -0.00021 -0.00021 -3.11596 D19 3.13759 -0.00002 0.00000 -0.00064 -0.00064 3.13696 D20 0.02330 0.00003 0.00000 -0.00051 -0.00051 0.02280 D21 -0.00316 0.00000 0.00000 0.00114 0.00114 -0.00201 D22 3.11474 0.00006 0.00000 0.00232 0.00232 3.11706 D23 3.10909 -0.00003 0.00000 0.00096 0.00096 3.11005 D24 -0.05620 0.00003 0.00000 0.00214 0.00214 -0.05406 D25 -0.95659 -0.00028 0.00000 -0.00856 -0.00856 -0.96515 D26 1.17323 0.00014 0.00000 -0.00869 -0.00869 1.16454 D27 -2.98184 -0.00002 0.00000 -0.00853 -0.00852 -2.99037 D28 2.21357 -0.00025 0.00000 -0.00838 -0.00838 2.20519 D29 -1.93979 0.00018 0.00000 -0.00852 -0.00851 -1.94831 D30 0.18832 0.00002 0.00000 -0.00835 -0.00835 0.17997 D31 -0.56497 -0.00010 0.00000 0.00271 0.00270 -0.56227 D32 1.47971 -0.00003 0.00000 0.00373 0.00373 1.48344 D33 2.60006 -0.00015 0.00000 0.00154 0.00154 2.60160 D34 -1.63844 -0.00008 0.00000 0.00256 0.00256 -1.63588 D35 -0.80170 -0.00006 0.00000 0.00877 0.00877 -0.79293 D36 1.35237 -0.00014 0.00000 0.00974 0.00974 1.36211 D37 -0.88578 -0.00062 0.00000 -0.00601 -0.00602 -0.89180 D38 -1.12929 -0.00017 0.00000 -0.01503 -0.01502 -1.14431 Item Value Threshold Converged? Maximum Force 0.001383 0.000450 NO RMS Force 0.000303 0.000300 NO Maximum Displacement 0.018231 0.001800 NO RMS Displacement 0.004521 0.001200 NO Predicted change in Energy=-3.791730D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.520477 -1.421661 0.547311 2 1 0 1.362036 -2.431334 0.922782 3 6 0 2.763827 -1.069476 0.024904 4 1 0 3.569487 -1.801206 -0.005811 5 6 0 2.974419 0.225494 -0.462478 6 1 0 3.943679 0.504509 -0.871128 7 6 0 1.936115 1.155031 -0.426338 8 1 0 2.102244 2.160181 -0.813364 9 6 0 0.678553 0.810383 0.099511 10 6 0 0.466882 -0.488435 0.592377 11 6 0 -0.827171 -0.919727 1.192377 12 1 0 -1.011252 -1.997413 1.015488 13 1 0 -0.791300 -0.787978 2.293474 14 6 0 -0.383840 1.875815 0.060994 15 1 0 -0.049823 2.809239 0.562040 16 1 0 -0.668099 2.102219 -0.989910 17 16 0 -2.254489 0.029790 0.570246 18 8 0 -1.580520 1.561895 0.772348 19 8 0 -2.402160 -0.271079 -0.854402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088817 0.000000 3 C 1.393866 2.150781 0.000000 4 H 2.156023 2.476324 1.088788 0.000000 5 C 2.418003 3.402566 1.399584 2.161056 0.000000 6 H 3.404997 4.301414 2.161562 2.491007 1.088260 7 C 2.785694 3.874494 2.416021 3.403540 1.394066 8 H 3.875497 4.964284 3.401627 4.300875 2.151006 9 C 2.427217 3.413745 2.808523 3.897305 2.434939 10 C 1.408192 2.164561 2.436307 3.421601 2.812500 11 C 2.485861 2.673999 3.778980 4.641472 4.301414 12 H 2.638244 2.414410 4.011676 4.697309 4.797006 13 H 2.965629 3.035832 4.226651 5.032872 4.775252 14 C 3.838786 4.726764 4.310899 5.399421 3.778292 15 H 4.512934 5.439402 4.821781 5.888808 4.107483 16 H 4.423872 5.322870 4.782009 5.844853 4.131370 17 S 4.044454 4.388698 5.166167 6.132135 5.333507 18 O 4.309111 4.962575 5.133823 6.199883 4.904919 19 O 4.321541 4.689803 5.300758 6.222697 5.413667 6 7 8 9 10 6 H 0.000000 7 C 2.156694 0.000000 8 H 2.476988 1.089823 0.000000 9 C 3.420050 1.405974 2.163837 0.000000 10 C 3.900756 2.428458 3.415506 1.405222 0.000000 11 C 5.389574 3.815837 4.700032 2.540638 1.490163 12 H 5.862616 4.550136 5.506736 3.402671 2.154278 13 H 5.839970 4.314099 5.168818 3.086859 2.136932 14 C 4.634302 2.477744 2.650657 1.505095 2.568225 15 H 4.828438 2.767173 2.635224 2.177129 3.338048 16 H 4.882139 2.827845 2.776568 2.160821 3.240880 17 S 6.381238 4.452023 5.043219 3.071425 2.770362 18 O 5.859680 3.737528 4.054033 2.474044 2.903119 19 O 6.393081 4.586683 5.118825 3.401514 3.220530 11 12 13 14 15 11 C 0.000000 12 H 1.107512 0.000000 13 H 1.109532 1.773234 0.000000 14 C 3.048217 4.038143 3.499398 0.000000 15 H 3.860930 4.922790 4.060495 1.110808 0.000000 16 H 3.730929 4.576719 4.375960 1.111963 1.814026 17 S 1.823695 2.419386 2.403993 2.677027 3.547669 18 O 2.627243 3.612735 2.908366 1.427100 1.985732 19 O 2.662824 2.900231 3.573678 3.085567 4.126519 16 17 18 19 16 H 0.000000 17 S 3.040671 0.000000 18 O 2.056701 1.685949 0.000000 19 O 2.942427 1.463540 2.584802 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 1.707593 -1.443142 0.137480 2 1 0 1.632610 -2.523527 0.250038 3 6 0 2.945727 -0.864610 -0.136718 4 1 0 3.830342 -1.491438 -0.236735 5 6 0 3.049751 0.523117 -0.285811 6 1 0 4.014560 0.978769 -0.499899 7 6 0 1.911593 1.318739 -0.163327 8 1 0 1.995808 2.398224 -0.287156 9 6 0 0.658200 0.745377 0.114208 10 6 0 0.553033 -0.647485 0.267587 11 6 0 -0.733441 -1.325706 0.592527 12 1 0 -0.772963 -2.341441 0.152865 13 1 0 -0.818748 -1.459664 1.690633 14 6 0 -0.512451 1.688092 0.192769 15 1 0 -0.338941 2.500107 0.930618 16 1 0 -0.719211 2.133633 -0.804831 17 16 0 -2.195467 -0.387869 0.036826 18 8 0 -1.726997 1.105376 0.663867 19 8 0 -2.170006 -0.349757 -1.425997 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1298920 0.7418887 0.6201697 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 343.2850692802 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\fht14\Labs\Year3\Transition States\Method3\rotatedA_productopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000049 0.000193 -0.000256 Ang= 0.04 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) = -0.779960463219E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9977 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 0.000325764 -0.000025332 -0.000065155 2 1 0.000003737 0.000002292 -0.000004152 3 6 -0.000233885 -0.000165311 0.000119447 4 1 -0.000002490 0.000002680 0.000005506 5 6 -0.000186161 0.000251879 -0.000049814 6 1 -0.000001486 0.000005058 0.000008037 7 6 0.000295012 -0.000130433 -0.000110429 8 1 0.000009395 -0.000001486 0.000002075 9 6 0.000011284 -0.000131008 0.000147783 10 6 -0.000032838 0.000086974 0.000216347 11 6 -0.000007903 0.000035601 -0.000264181 12 1 0.000001885 0.000008802 0.000011662 13 1 -0.000074564 0.000010201 -0.000082165 14 6 -0.000184861 -0.000263730 -0.000329924 15 1 0.000034827 0.000086657 0.000121493 16 1 -0.000018396 0.000068670 -0.000031305 17 16 0.000087031 -0.000214636 -0.000017221 18 8 -0.000015064 0.000374862 0.000253369 19 8 -0.000011287 -0.000001740 0.000068628 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374862 RMS 0.000139457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000325229 RMS 0.000113561 Search for a local minimum. Step number 67 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 49 53 55 57 56 59 58 61 60 62 63 65 64 66 67 DE= -3.55D-06 DEPred=-3.79D-06 R= 9.36D-01 TightC=F SS= 1.41D+00 RLast= 3.08D-02 DXNew= 1.1892D-01 9.2276D-02 Trust test= 9.36D-01 RLast= 3.08D-02 DXMaxT set to 9.23D-02 ITU= 1 0 -1 1 1 0 -1 0 -1 0 -1 0 1 0 -1 1 1 0 -1 1 ITU= 0 -1 1 0 -1 1 0 -1 1 1 1 1 0 -1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 -1 0 -1 0 -1 ITU= 1 1 1 0 -1 0 0 Eigenvalues --- 0.00031 0.00813 0.00945 0.01056 0.01210 Eigenvalues --- 0.01782 0.02211 0.02354 0.02818 0.03003 Eigenvalues --- 0.03139 0.04155 0.04950 0.05583 0.06239 Eigenvalues --- 0.07878 0.09225 0.10133 0.10441 0.10938 Eigenvalues --- 0.11042 0.11141 0.11511 0.13524 0.14789 Eigenvalues --- 0.14996 0.15539 0.16514 0.18343 0.20549 Eigenvalues --- 0.22621 0.23583 0.26247 0.26364 0.26702 Eigenvalues --- 0.27494 0.27845 0.28034 0.28236 0.31404 Eigenvalues --- 0.38553 0.40116 0.43266 0.49514 0.53568 Eigenvalues --- 0.63622 0.64141 0.68739 0.86640 1.11556 Eigenvalues --- 6.62447 En-DIIS/RFO-DIIS IScMMF= 0 using points: 67 66 RFO step: Lambda=-1.75861722D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.94864 0.05136 Iteration 1 RMS(Cart)= 0.02346113 RMS(Int)= 0.00033681 Iteration 2 RMS(Cart)= 0.00046935 RMS(Int)= 0.00003515 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00003515 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05757 0.00000 0.00000 0.00006 0.00007 2.05763 R2 2.63402 -0.00023 0.00002 -0.00089 -0.00087 2.63316 R3 2.66110 0.00011 -0.00002 0.00084 0.00082 2.66192 R4 2.05751 0.00000 0.00000 0.00005 0.00005 2.05756 R5 2.64483 0.00015 -0.00002 0.00047 0.00045 2.64528 R6 2.05651 0.00000 0.00000 0.00000 0.00000 2.05651 R7 2.63440 -0.00023 0.00002 -0.00092 -0.00090 2.63351 R8 2.05947 0.00000 0.00000 0.00005 0.00005 2.05951 R9 2.65691 0.00012 -0.00004 0.00057 0.00054 2.65744 R10 2.65549 -0.00013 0.00001 -0.00109 -0.00107 2.65441 R11 2.84422 0.00011 0.00003 -0.00090 -0.00088 2.84334 R12 2.81600 -0.00008 0.00003 0.00074 0.00077 2.81677 R13 2.09289 -0.00001 0.00002 0.00084 0.00085 2.09375 R14 2.09671 -0.00008 0.00001 0.00041 0.00041 2.09713 R15 2.09912 0.00017 -0.00007 0.00042 0.00042 2.09954 R16 2.10130 0.00005 -0.00001 0.00000 -0.00001 2.10129 R17 2.69683 0.00011 0.00002 -0.00104 -0.00103 2.69580 R18 3.75249 -0.00005 0.00002 -0.00131 -0.00133 3.75116 R19 3.18598 0.00016 -0.00007 0.00155 0.00148 3.18746 R20 2.76569 -0.00007 0.00001 0.00096 0.00097 2.76666 A1 2.08673 0.00002 -0.00002 -0.00003 -0.00004 2.08669 A2 2.08821 0.00003 0.00001 -0.00041 -0.00041 2.08780 A3 2.10824 -0.00005 0.00001 0.00044 0.00045 2.10870 A4 2.09534 -0.00002 -0.00001 0.00027 0.00026 2.09560 A5 2.09268 0.00003 0.00000 0.00001 0.00001 2.09269 A6 2.09516 -0.00001 0.00001 -0.00028 -0.00027 2.09489 A7 2.09671 -0.00001 0.00001 -0.00017 -0.00016 2.09655 A8 2.08960 0.00004 -0.00001 -0.00028 -0.00029 2.08932 A9 2.09687 -0.00002 0.00000 0.00044 0.00044 2.09731 A10 2.08545 0.00002 0.00000 0.00030 0.00030 2.08575 A11 2.10881 -0.00006 -0.00001 0.00010 0.00009 2.10890 A12 2.08892 0.00004 0.00001 -0.00040 -0.00039 2.08853 A13 2.08573 0.00002 0.00003 0.00044 0.00047 2.08620 A14 2.03561 0.00022 0.00004 0.00024 0.00027 2.03588 A15 2.16148 -0.00024 -0.00007 -0.00080 -0.00088 2.16061 A16 2.08129 0.00002 -0.00003 -0.00072 -0.00075 2.08054 A17 2.06100 0.00021 -0.00003 -0.00256 -0.00260 2.05840 A18 2.14069 -0.00022 0.00006 0.00316 0.00322 2.14390 A19 1.94084 0.00000 -0.00004 -0.00276 -0.00281 1.93804 A20 1.91467 0.00012 0.00000 -0.00252 -0.00252 1.91215 A21 1.85399 -0.00002 -0.00002 -0.00035 -0.00038 1.85361 A22 1.95093 0.00006 0.00001 -0.00020 -0.00020 1.95073 A23 1.92704 0.00006 -0.00003 0.00059 0.00055 1.92760 A24 2.00802 -0.00018 -0.00007 -0.00373 -0.00379 2.00423 A25 1.90930 0.00001 0.00002 0.00064 0.00069 1.90999 A26 1.87708 0.00022 0.00005 0.00338 0.00344 1.88052 A27 1.92180 0.00006 0.00003 -0.00477 -0.00475 1.91706 A28 2.06617 -0.00015 0.00003 -0.00295 -0.00272 2.06345 A29 2.61852 -0.00011 0.00010 0.00395 0.00388 2.62240 D1 -0.00043 -0.00004 -0.00001 0.00120 0.00119 0.00076 D2 3.13906 -0.00007 -0.00001 0.00146 0.00144 3.14050 D3 -3.13957 0.00001 0.00000 0.00074 0.00074 -3.13883 D4 -0.00008 -0.00002 0.00000 0.00099 0.00099 0.00091 D5 -3.13618 0.00001 0.00006 0.00124 0.00130 -3.13488 D6 0.02691 -0.00012 0.00012 0.00721 0.00732 0.03423 D7 0.00296 -0.00004 0.00005 0.00170 0.00175 0.00471 D8 -3.11714 -0.00016 0.00011 0.00768 0.00777 -3.10937 D9 3.14156 0.00002 -0.00005 -0.00147 -0.00152 3.14004 D10 -0.00374 0.00003 -0.00004 -0.00208 -0.00212 -0.00586 D11 -0.00214 -0.00002 -0.00004 -0.00122 -0.00127 -0.00341 D12 3.13575 0.00000 -0.00004 -0.00183 -0.00187 3.13388 D13 -3.13406 -0.00003 0.00002 0.00075 0.00077 -3.13329 D14 0.00470 0.00001 0.00003 0.00048 0.00051 0.00521 D15 0.00382 -0.00001 0.00002 0.00014 0.00016 0.00399 D16 -3.14060 0.00003 0.00004 -0.00013 -0.00009 -3.14069 D17 -0.00180 -0.00007 0.00002 0.00222 0.00224 0.00044 D18 -3.11596 -0.00006 0.00001 0.00720 0.00721 -3.10875 D19 3.13696 -0.00003 0.00003 0.00195 0.00198 3.13894 D20 0.02280 -0.00001 0.00003 0.00692 0.00695 0.02975 D21 -0.00201 0.00008 -0.00006 -0.00328 -0.00333 -0.00535 D22 3.11706 0.00022 -0.00012 -0.00961 -0.00974 3.10732 D23 3.11005 0.00007 -0.00005 -0.00861 -0.00866 3.10139 D24 -0.05406 0.00021 -0.00011 -0.01495 -0.01507 -0.06913 D25 -0.96515 0.00001 0.00044 0.03491 0.03532 -0.92983 D26 1.16454 0.00010 0.00045 0.03601 0.03646 1.20100 D27 -2.99037 0.00032 0.00044 0.03821 0.03868 -2.95169 D28 2.20519 0.00002 0.00043 0.04010 0.04050 2.24569 D29 -1.94831 0.00011 0.00044 0.04120 0.04164 -1.90667 D30 0.17997 0.00033 0.00043 0.04341 0.04386 0.22383 D31 -0.56227 0.00007 -0.00014 -0.02909 -0.02923 -0.59150 D32 1.48344 0.00012 -0.00019 -0.03274 -0.03293 1.45051 D33 2.60160 -0.00007 -0.00008 -0.02284 -0.02292 2.57868 D34 -1.63588 -0.00002 -0.00013 -0.02650 -0.02662 -1.66250 D35 -0.79293 0.00009 -0.00045 -0.03179 -0.03221 -0.82513 D36 1.36211 0.00021 -0.00050 -0.03099 -0.03145 1.33066 D37 -0.89180 0.00011 0.00031 -0.00046 -0.00025 -0.89205 D38 -1.14431 -0.00013 0.00077 0.02972 0.03060 -1.11371 Item Value Threshold Converged? Maximum Force 0.000325 0.000450 YES RMS Force 0.000114 0.000300 YES Maximum Displacement 0.090371 0.001800 NO RMS Displacement 0.023692 0.001200 NO Predicted change in Energy=-4.651737D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.521359 -1.421558 0.543504 2 1 0 1.361049 -2.432473 0.914919 3 6 0 2.767579 -1.067209 0.030709 4 1 0 3.573740 -1.798513 0.002135 5 6 0 2.981219 0.230042 -0.449910 6 1 0 3.953523 0.511085 -0.849843 7 6 0 1.942012 1.158033 -0.418657 8 1 0 2.109739 2.164782 -0.800880 9 6 0 0.680397 0.810210 0.096036 10 6 0 0.466366 -0.489087 0.584984 11 6 0 -0.826885 -0.924010 1.185101 12 1 0 -1.018838 -1.996234 0.982439 13 1 0 -0.777283 -0.821533 2.288997 14 6 0 -0.385373 1.871047 0.044306 15 1 0 -0.046320 2.818999 0.514218 16 1 0 -0.687571 2.067005 -1.007703 17 16 0 -2.257993 0.044102 0.602704 18 8 0 -1.565782 1.571157 0.787113 19 8 0 -2.441871 -0.249597 -0.819751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088852 0.000000 3 C 1.393408 2.150372 0.000000 4 H 2.155793 2.476102 1.088815 0.000000 5 C 2.417818 3.402454 1.399820 2.161125 0.000000 6 H 3.404694 4.301144 2.161677 2.490852 1.088258 7 C 2.785138 3.873975 2.415615 3.403053 1.393592 8 H 3.874969 4.963794 3.401479 4.300679 2.150785 9 C 2.426568 3.413042 2.808078 3.896882 2.434838 10 C 1.408628 2.164732 2.436602 3.422000 2.812941 11 C 2.484643 2.671239 3.778002 4.640007 4.301947 12 H 2.641120 2.420480 4.013207 4.700198 4.796705 13 H 2.947970 3.009265 4.210257 5.011549 4.767993 14 C 3.837456 4.725277 4.309831 5.398335 3.777710 15 H 4.521150 5.451533 4.822284 5.889693 4.098565 16 H 4.410860 5.304585 4.779086 5.841299 4.140723 17 S 4.054031 4.396404 5.178665 6.145325 5.347141 18 O 4.306521 4.961021 5.129439 6.195607 4.899391 19 O 4.351913 4.715530 5.341361 6.265956 5.456807 6 7 8 9 10 6 H 0.000000 7 C 2.156535 0.000000 8 H 2.477226 1.089848 0.000000 9 C 3.420164 1.406258 2.163872 0.000000 10 C 3.901197 2.428546 3.415306 1.404654 0.000000 11 C 5.390064 3.817556 4.701969 2.542731 1.490569 12 H 5.862446 4.547428 5.502932 3.398416 2.152972 13 H 5.831698 4.317944 5.176901 3.097821 2.135613 14 C 4.634115 2.477790 2.650699 1.504631 2.566715 15 H 4.815171 2.753639 2.608845 2.176747 3.348326 16 H 4.897506 2.843925 2.806649 2.160812 3.225187 17 S 6.396163 4.463638 5.054149 3.078599 2.776101 18 O 5.853726 3.732180 4.047662 2.470212 2.900877 19 O 6.440544 4.621767 5.152352 3.422048 3.238591 11 12 13 14 15 11 C 0.000000 12 H 1.107963 0.000000 13 H 1.109751 1.773517 0.000000 14 C 3.051014 4.029544 3.527353 0.000000 15 H 3.881943 4.934723 4.115534 1.111030 0.000000 16 H 3.711330 4.536553 4.384055 1.111956 1.814646 17 S 1.823320 2.417162 2.405288 2.675116 3.549561 18 O 2.632531 3.614357 2.932977 1.426556 1.985030 19 O 2.661286 2.885073 3.572433 3.077809 4.115145 16 17 18 19 16 H 0.000000 17 S 3.025191 0.000000 18 O 2.058758 1.686731 0.000000 19 O 2.911965 1.464052 2.581606 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 1.711424 -1.444954 0.124740 2 1 0 1.634814 -2.526019 0.229762 3 6 0 2.951882 -0.865739 -0.134800 4 1 0 3.836937 -1.492407 -0.232170 5 6 0 3.058414 0.523216 -0.272457 6 1 0 4.025671 0.979508 -0.473747 7 6 0 1.919773 1.318182 -0.155729 8 1 0 2.005260 2.398515 -0.271232 9 6 0 0.663152 0.743419 0.105256 10 6 0 0.555656 -0.649571 0.250430 11 6 0 -0.730420 -1.332059 0.569828 12 1 0 -0.774833 -2.335774 0.102745 13 1 0 -0.801641 -1.496698 1.664985 14 6 0 -0.509141 1.684450 0.169337 15 1 0 -0.331024 2.516503 0.883726 16 1 0 -0.727551 2.101945 -0.837858 17 16 0 -2.200883 -0.384670 0.055350 18 8 0 -1.713485 1.107911 0.671553 19 8 0 -2.208757 -0.339475 -1.407983 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1426546 0.7385970 0.6167028 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 343.1679474715 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\fht14\Labs\Year3\Transition States\Method3\rotatedA_productopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001112 -0.001480 0.000691 Ang= -0.23 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) = -0.779952100419E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 0.9977 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 0.000127356 -0.000113799 0.000063483 2 1 0.000007936 -0.000002982 -0.000000135 3 6 -0.000039756 -0.000134143 0.000012351 4 1 0.000000532 0.000006626 0.000024500 5 6 -0.000029457 0.000082590 -0.000096887 6 1 0.000006601 0.000011970 0.000018412 7 6 0.000117984 -0.000001959 -0.000147550 8 1 0.000014110 -0.000002943 0.000000765 9 6 0.000139244 -0.000233291 -0.000320491 10 6 0.000040651 -0.000047431 0.000612650 11 6 0.000083470 -0.000109295 -0.000449520 12 1 -0.000008887 0.000006516 0.000056576 13 1 -0.000228576 0.000089696 -0.000187761 14 6 -0.000084967 0.000045565 -0.000052381 15 1 -0.000094107 0.000124385 0.000007840 16 1 -0.000012517 0.000062191 -0.000016786 17 16 0.000358220 0.000076887 -0.000277079 18 8 -0.000387169 0.000199112 0.000503590 19 8 -0.000010667 -0.000059694 0.000248423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000612650 RMS 0.000174871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000465726 RMS 0.000193451 Search for a local minimum. Step number 68 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 53 57 59 58 60 62 63 65 64 66 67 68 DE= 8.36D-07 DEPred=-4.65D-06 R=-1.80D-01 Trust test=-1.80D-01 RLast= 1.28D-01 DXMaxT set to 5.00D-02 ITU= -1 1 0 -1 1 1 0 -1 0 -1 0 -1 0 1 0 -1 1 1 0 -1 ITU= 1 0 -1 1 0 -1 1 0 -1 1 1 1 1 0 -1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 -1 0 -1 0 ITU= -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00075 0.00895 0.00953 0.00982 0.01146 Eigenvalues --- 0.01860 0.02209 0.02343 0.02764 0.02960 Eigenvalues --- 0.03027 0.04219 0.05114 0.05579 0.06475 Eigenvalues --- 0.07883 0.08588 0.10093 0.10207 0.10938 Eigenvalues --- 0.11022 0.11140 0.11515 0.13371 0.14779 Eigenvalues --- 0.14950 0.15393 0.16441 0.17142 0.20567 Eigenvalues --- 0.21564 0.23133 0.26230 0.26349 0.26765 Eigenvalues --- 0.27557 0.27869 0.27876 0.28035 0.31255 Eigenvalues --- 0.38513 0.40048 0.43198 0.49399 0.53256 Eigenvalues --- 0.62731 0.64121 0.68776 0.77724 1.10848 Eigenvalues --- 7.73159 En-DIIS/RFO-DIIS IScMMF= 0 using points: 68 67 66 RFO step: Lambda=-4.00202784D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.45224 0.61140 -0.06364 Iteration 1 RMS(Cart)= 0.00926981 RMS(Int)= 0.00004435 Iteration 2 RMS(Cart)= 0.00006302 RMS(Int)= 0.00001802 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001802 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05763 0.00000 -0.00004 -0.00001 -0.00005 2.05758 R2 2.63316 0.00000 0.00045 -0.00050 -0.00005 2.63311 R3 2.66192 0.00012 -0.00043 0.00051 0.00008 2.66200 R4 2.05756 0.00000 -0.00003 -0.00001 -0.00003 2.05753 R5 2.64528 0.00020 -0.00022 0.00038 0.00017 2.64544 R6 2.05651 0.00000 0.00000 0.00000 0.00000 2.05651 R7 2.63351 0.00004 0.00046 -0.00047 0.00000 2.63350 R8 2.05951 0.00000 -0.00002 -0.00001 -0.00003 2.05948 R9 2.65744 0.00012 -0.00025 0.00033 0.00008 2.65752 R10 2.65441 0.00013 0.00057 -0.00024 0.00034 2.65475 R11 2.84334 0.00047 0.00044 -0.00026 0.00018 2.84352 R12 2.81677 -0.00010 -0.00045 -0.00045 -0.00090 2.81587 R13 2.09375 -0.00002 -0.00049 0.00018 -0.00030 2.09344 R14 2.09713 -0.00019 -0.00024 -0.00028 -0.00051 2.09661 R15 2.09954 0.00017 -0.00015 0.00097 0.00079 2.10033 R16 2.10129 0.00003 0.00002 -0.00007 -0.00005 2.10124 R17 2.69580 0.00026 0.00053 0.00006 0.00059 2.69639 R18 3.75116 -0.00007 0.00071 -0.00100 -0.00028 3.75088 R19 3.18746 -0.00016 -0.00073 0.00180 0.00107 3.18853 R20 2.76666 -0.00023 -0.00054 -0.00025 -0.00079 2.76587 A1 2.08669 0.00004 0.00005 0.00013 0.00018 2.08686 A2 2.08780 0.00005 0.00021 -0.00019 0.00003 2.08783 A3 2.10870 -0.00009 -0.00026 0.00006 -0.00020 2.10849 A4 2.09560 -0.00002 -0.00013 0.00015 0.00002 2.09563 A5 2.09269 0.00003 -0.00001 0.00005 0.00004 2.09273 A6 2.09489 -0.00001 0.00014 -0.00020 -0.00006 2.09483 A7 2.09655 -0.00003 0.00007 -0.00018 -0.00011 2.09644 A8 2.08932 0.00006 0.00017 0.00003 0.00020 2.08952 A9 2.09731 -0.00004 -0.00024 0.00015 -0.00009 2.09722 A10 2.08575 0.00003 -0.00016 0.00018 0.00002 2.08577 A11 2.10890 -0.00008 -0.00004 -0.00009 -0.00013 2.10877 A12 2.08853 0.00006 0.00020 -0.00009 0.00011 2.08864 A13 2.08620 0.00000 -0.00030 0.00018 -0.00012 2.08609 A14 2.03588 0.00041 -0.00020 0.00021 0.00002 2.03590 A15 2.16061 -0.00041 0.00057 -0.00037 0.00020 2.16081 A16 2.08054 0.00008 0.00045 -0.00022 0.00023 2.08076 A17 2.05840 0.00027 0.00146 -0.00012 0.00134 2.05974 A18 2.14390 -0.00034 -0.00184 0.00036 -0.00148 2.14242 A19 1.93804 0.00005 0.00159 -0.00086 0.00073 1.93877 A20 1.91215 0.00033 0.00138 0.00025 0.00163 1.91378 A21 1.85361 -0.00005 0.00023 0.00011 0.00035 1.85395 A22 1.95073 0.00036 0.00010 0.00006 0.00016 1.95089 A23 1.92760 0.00001 -0.00026 0.00133 0.00107 1.92867 A24 2.00423 -0.00038 0.00216 -0.00081 0.00135 2.00558 A25 1.90999 -0.00006 -0.00040 -0.00030 -0.00072 1.90927 A26 1.88052 0.00033 -0.00195 0.00073 -0.00123 1.87930 A27 1.91706 0.00032 0.00257 -0.00087 0.00170 1.91876 A28 2.06345 -0.00037 0.00145 -0.00271 -0.00137 2.06208 A29 2.62240 -0.00031 -0.00225 -0.00019 -0.00235 2.62005 D1 0.00076 -0.00008 -0.00064 -0.00020 -0.00083 -0.00007 D2 3.14050 -0.00012 -0.00078 -0.00056 -0.00134 3.13916 D3 -3.13883 0.00002 -0.00040 0.00043 0.00003 -3.13880 D4 0.00091 -0.00003 -0.00054 0.00006 -0.00048 0.00043 D5 -3.13488 0.00001 -0.00079 -0.00088 -0.00167 -3.13654 D6 0.03423 -0.00022 -0.00415 -0.00151 -0.00566 0.02857 D7 0.00471 -0.00008 -0.00102 -0.00151 -0.00253 0.00218 D8 -3.10937 -0.00031 -0.00439 -0.00214 -0.00652 -3.11589 D9 3.14004 0.00002 0.00089 0.00046 0.00135 3.14139 D10 -0.00586 0.00007 0.00121 0.00083 0.00205 -0.00382 D11 -0.00341 -0.00003 0.00075 0.00009 0.00084 -0.00257 D12 3.13388 0.00002 0.00107 0.00047 0.00154 3.13542 D13 -3.13329 -0.00008 -0.00044 -0.00095 -0.00139 -3.13469 D14 0.00521 0.00000 -0.00032 -0.00028 -0.00060 0.00461 D15 0.00399 -0.00003 -0.00012 -0.00058 -0.00069 0.00329 D16 -3.14069 0.00005 0.00000 0.00009 0.00010 -3.14060 D17 0.00044 -0.00011 -0.00125 -0.00117 -0.00241 -0.00198 D18 -3.10875 -0.00015 -0.00396 -0.00190 -0.00587 -3.11462 D19 3.13894 -0.00003 -0.00112 -0.00050 -0.00162 3.13731 D20 0.02975 -0.00007 -0.00384 -0.00124 -0.00508 0.02467 D21 -0.00535 0.00015 0.00190 0.00204 0.00394 -0.00141 D22 3.10732 0.00040 0.00548 0.00269 0.00818 3.11550 D23 3.10139 0.00021 0.00480 0.00284 0.00765 3.10904 D24 -0.06913 0.00047 0.00839 0.00350 0.01189 -0.05724 D25 -0.92983 0.00004 -0.01989 0.00666 -0.01322 -0.94305 D26 1.20100 0.00022 -0.02052 0.00725 -0.01327 1.18773 D27 -2.95169 0.00039 -0.02173 0.00867 -0.01307 -2.96476 D28 2.24569 -0.00002 -0.02272 0.00587 -0.01683 2.22886 D29 -1.90667 0.00017 -0.02335 0.00647 -0.01688 -1.92355 D30 0.22383 0.00034 -0.02455 0.00788 -0.01668 0.20715 D31 -0.59150 0.00014 0.01618 -0.00817 0.00801 -0.58348 D32 1.45051 0.00032 0.01828 -0.00840 0.00988 1.46039 D33 2.57868 -0.00010 0.01265 -0.00881 0.00384 2.58252 D34 -1.66250 0.00007 0.01475 -0.00904 0.00570 -1.65680 D35 -0.82513 0.00028 0.01820 -0.01071 0.00747 -0.81766 D36 1.33066 0.00029 0.01785 -0.00898 0.00885 1.33951 D37 -0.89205 0.00009 -0.00024 0.00379 0.00359 -0.88846 D38 -1.11371 -0.00007 -0.01772 0.01424 -0.00353 -1.11724 Item Value Threshold Converged? Maximum Force 0.000466 0.000450 NO RMS Force 0.000193 0.000300 YES Maximum Displacement 0.036560 0.001800 NO RMS Displacement 0.009252 0.001200 NO Predicted change in Energy=-6.239796D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.522717 -1.420983 0.548175 2 1 0 1.363926 -2.430701 0.923401 3 6 0 2.767265 -1.067516 0.030806 4 1 0 3.574068 -1.798120 0.003140 5 6 0 2.978300 0.227872 -0.456203 6 1 0 3.948995 0.507715 -0.860858 7 6 0 1.939005 1.155747 -0.424507 8 1 0 2.105234 2.161283 -0.810512 9 6 0 0.679473 0.809438 0.096382 10 6 0 0.467047 -0.489157 0.588398 11 6 0 -0.827409 -0.923369 1.185236 12 1 0 -1.016300 -1.997209 0.989237 13 1 0 -0.785564 -0.812293 2.288349 14 6 0 -0.384704 1.872336 0.051896 15 1 0 -0.046290 2.815088 0.533565 16 1 0 -0.683140 2.080961 -0.998723 17 16 0 -2.256931 0.039431 0.590173 18 8 0 -1.569438 1.567765 0.786470 19 8 0 -2.427188 -0.252042 -0.834004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088825 0.000000 3 C 1.393380 2.150432 0.000000 4 H 2.155768 2.476241 1.088797 0.000000 5 C 2.417896 3.402576 1.399908 2.161152 0.000000 6 H 3.404713 4.301214 2.161689 2.490770 1.088258 7 C 2.785488 3.874298 2.415828 3.403182 1.393590 8 H 3.875304 4.964102 3.401653 4.300741 2.150780 9 C 2.426923 3.413347 2.808226 3.897017 2.434785 10 C 1.408672 2.164766 2.436475 3.421913 2.812777 11 C 2.485269 2.672556 3.778250 4.640641 4.301523 12 H 2.640678 2.420274 4.012266 4.699309 4.795530 13 H 2.954127 3.017056 4.217135 5.020002 4.772963 14 C 3.838033 4.725818 4.310230 5.398750 3.777860 15 H 4.517333 5.446006 4.821148 5.888127 4.101399 16 H 4.418406 5.314145 4.783109 5.845923 4.139373 17 S 4.052198 4.395816 5.175014 6.141804 5.342102 18 O 4.307066 4.960958 5.130568 6.196648 4.901171 19 O 4.344950 4.712491 5.328718 6.253499 5.439886 6 7 8 9 10 6 H 0.000000 7 C 2.156480 0.000000 8 H 2.477151 1.089832 0.000000 9 C 3.420105 1.406299 2.163963 0.000000 10 C 3.901032 2.428651 3.415470 1.404833 0.000000 11 C 5.389669 3.816680 4.700903 2.541440 1.490092 12 H 5.861027 4.546827 5.502374 3.398544 2.152954 13 H 5.837462 4.319264 5.177046 3.095329 2.136185 14 C 4.634248 2.477919 2.650855 1.504727 2.567092 15 H 4.819822 2.759114 2.619744 2.177267 3.344333 16 H 4.893953 2.839258 2.795873 2.161652 3.232242 17 S 6.390484 4.458880 5.049025 3.075582 2.774791 18 O 5.855809 3.734354 4.050412 2.471615 2.901281 19 O 6.421344 4.605779 5.134933 3.412287 3.233581 11 12 13 14 15 11 C 0.000000 12 H 1.107803 0.000000 13 H 1.109480 1.773403 0.000000 14 C 3.049002 4.031240 3.517050 0.000000 15 H 3.874389 4.930189 4.096790 1.111446 0.000000 16 H 3.717054 4.549115 4.380211 1.111930 1.814504 17 S 1.823353 2.417916 2.402948 2.674792 3.548860 18 O 2.629709 3.613324 2.921434 1.426870 1.984883 19 O 2.662199 2.891439 3.571820 3.077261 4.116577 16 17 18 19 16 H 0.000000 17 S 3.028077 0.000000 18 O 2.058109 1.687300 0.000000 19 O 2.917489 1.463633 2.583286 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 1.711979 -1.443834 0.131170 2 1 0 1.637095 -2.524587 0.240277 3 6 0 2.950767 -0.863739 -0.134168 4 1 0 3.836580 -1.489352 -0.231232 5 6 0 3.054617 0.524813 -0.278676 6 1 0 4.020441 0.981548 -0.485757 7 6 0 1.915483 1.318856 -0.160515 8 1 0 1.999256 2.398864 -0.280083 9 6 0 0.660704 0.743457 0.108043 10 6 0 0.555370 -0.649535 0.256472 11 6 0 -0.730986 -1.331455 0.573723 12 1 0 -0.772620 -2.338046 0.112996 13 1 0 -0.809790 -1.488466 1.669206 14 6 0 -0.511469 1.684154 0.180874 15 1 0 -0.334414 2.508297 0.905272 16 1 0 -0.728876 2.113866 -0.821358 17 16 0 -2.199025 -0.386795 0.047322 18 8 0 -1.717972 1.103925 0.674476 19 8 0 -2.194784 -0.337638 -1.415479 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1385702 0.7396091 0.6180405 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 343.2149553051 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\fht14\Labs\Year3\Transition States\Method3\rotatedA_productopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000374 0.000510 -0.000430 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) = -0.780026407994E-01 A.U. after 12 cycles NFock= 11 Conv=0.84D-08 -V/T= 0.9977 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 0.000005111 -0.000056285 0.000000407 2 1 0.000005037 -0.000001035 0.000009624 3 6 -0.000029470 -0.000059864 -0.000014221 4 1 0.000005660 0.000004174 0.000024223 5 6 -0.000023088 0.000040021 -0.000046501 6 1 0.000005312 0.000006526 0.000007046 7 6 0.000084273 -0.000005669 -0.000042333 8 1 0.000001051 -0.000003569 -0.000010990 9 6 0.000147249 -0.000169571 -0.000120805 10 6 0.000178210 0.000098034 0.000261062 11 6 -0.000148330 -0.000195309 -0.000244364 12 1 -0.000006626 -0.000017046 0.000038075 13 1 -0.000063172 0.000016026 -0.000000802 14 6 -0.000185260 0.000267259 -0.000003113 15 1 -0.000021243 -0.000069168 -0.000071030 16 1 0.000046436 0.000006392 -0.000028464 17 16 0.000332321 0.000190168 0.000015033 18 8 -0.000300490 -0.000004233 0.000233526 19 8 -0.000032979 -0.000046851 -0.000006375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000332321 RMS 0.000113676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000352575 RMS 0.000100181 Search for a local minimum. Step number 69 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 53 57 56 59 58 61 60 62 63 65 64 66 67 68 69 DE= -7.43D-06 DEPred=-6.24D-06 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 4.70D-02 DXNew= 8.4090D-02 1.4114D-01 Trust test= 1.19D+00 RLast= 4.70D-02 DXMaxT set to 8.41D-02 ITU= 1 -1 1 0 -1 1 1 0 -1 0 -1 0 -1 0 1 0 -1 1 1 0 ITU= -1 1 0 -1 1 0 -1 1 0 -1 1 1 1 1 0 -1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 -1 0 -1 ITU= 0 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00067 0.00663 0.00779 0.00965 0.01091 Eigenvalues --- 0.01689 0.02173 0.02335 0.02630 0.02902 Eigenvalues --- 0.03002 0.04131 0.04690 0.05480 0.05919 Eigenvalues --- 0.08168 0.08951 0.09793 0.10168 0.10937 Eigenvalues --- 0.11024 0.11138 0.11476 0.13693 0.14667 Eigenvalues --- 0.14820 0.15067 0.15283 0.16487 0.20741 Eigenvalues --- 0.21462 0.22666 0.26224 0.26351 0.26731 Eigenvalues --- 0.27446 0.27820 0.27897 0.28035 0.31043 Eigenvalues --- 0.38418 0.40227 0.43228 0.49149 0.52565 Eigenvalues --- 0.62214 0.64028 0.66616 0.78562 0.98339 Eigenvalues --- 6.11380 En-DIIS/RFO-DIIS IScMMF= 0 using points: 69 68 67 66 RFO step: Lambda=-1.29210739D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.52356 -0.28609 -0.33033 0.09286 Iteration 1 RMS(Cart)= 0.00927941 RMS(Int)= 0.00006216 Iteration 2 RMS(Cart)= 0.00009383 RMS(Int)= 0.00001626 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001626 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05758 0.00000 -0.00001 0.00004 0.00003 2.05761 R2 2.63311 -0.00001 -0.00019 0.00017 -0.00003 2.63308 R3 2.66200 0.00003 0.00021 0.00001 0.00022 2.66222 R4 2.05753 0.00000 -0.00001 0.00000 -0.00001 2.05752 R5 2.64544 0.00007 0.00015 -0.00015 0.00001 2.64545 R6 2.05651 0.00000 0.00000 -0.00001 -0.00001 2.05650 R7 2.63350 0.00000 -0.00017 0.00019 0.00002 2.63352 R8 2.05948 0.00000 -0.00001 -0.00001 -0.00001 2.05947 R9 2.65752 0.00007 0.00010 -0.00014 -0.00004 2.65748 R10 2.65475 0.00016 -0.00006 -0.00001 -0.00006 2.65469 R11 2.84352 0.00035 -0.00006 0.00053 0.00047 2.84399 R12 2.81587 0.00016 -0.00024 0.00023 -0.00002 2.81585 R13 2.09344 0.00001 0.00007 0.00025 0.00032 2.09377 R14 2.09661 0.00000 -0.00016 0.00029 0.00013 2.09674 R15 2.10033 -0.00004 0.00039 -0.00059 -0.00017 2.10016 R16 2.10124 0.00002 -0.00005 -0.00003 -0.00008 2.10116 R17 2.69639 0.00009 0.00011 0.00034 0.00044 2.69684 R18 3.75088 -0.00003 -0.00043 -0.00051 -0.00095 3.74993 R19 3.18853 -0.00025 0.00079 -0.00074 0.00005 3.18859 R20 2.76587 0.00002 -0.00017 0.00012 -0.00005 2.76582 A1 2.08686 0.00000 0.00005 -0.00020 -0.00016 2.08671 A2 2.08783 0.00001 -0.00007 -0.00002 -0.00009 2.08774 A3 2.10849 -0.00001 0.00002 0.00022 0.00024 2.10874 A4 2.09563 -0.00001 0.00005 -0.00005 0.00000 2.09563 A5 2.09273 0.00002 0.00003 -0.00003 0.00000 2.09273 A6 2.09483 -0.00001 -0.00008 0.00008 0.00000 2.09483 A7 2.09644 -0.00001 -0.00007 0.00011 0.00004 2.09648 A8 2.08952 0.00003 0.00002 -0.00013 -0.00011 2.08940 A9 2.09722 -0.00002 0.00006 0.00002 0.00008 2.09730 A10 2.08577 0.00000 0.00008 -0.00005 0.00003 2.08580 A11 2.10877 -0.00001 -0.00006 0.00006 0.00000 2.10877 A12 2.08864 0.00001 -0.00002 -0.00001 -0.00003 2.08861 A13 2.08609 -0.00003 0.00011 0.00020 0.00031 2.08640 A14 2.03590 0.00009 0.00014 -0.00004 0.00010 2.03600 A15 2.16081 -0.00006 -0.00023 -0.00018 -0.00041 2.16039 A16 2.08076 0.00001 -0.00011 -0.00031 -0.00043 2.08033 A17 2.05974 -0.00006 0.00003 -0.00141 -0.00139 2.05836 A18 2.14242 0.00005 0.00010 0.00176 0.00186 2.14428 A19 1.93877 0.00003 -0.00036 -0.00045 -0.00081 1.93795 A20 1.91378 0.00009 0.00025 -0.00018 0.00007 1.91385 A21 1.85395 -0.00004 0.00005 -0.00028 -0.00023 1.85372 A22 1.95089 0.00012 0.00006 0.00114 0.00121 1.95210 A23 1.92867 -0.00005 0.00063 -0.00073 -0.00010 1.92857 A24 2.00558 -0.00022 -0.00032 -0.00206 -0.00237 2.00320 A25 1.90927 -0.00001 -0.00018 0.00000 -0.00017 1.90910 A26 1.87930 0.00023 0.00026 0.00204 0.00231 1.88160 A27 1.91876 0.00015 -0.00019 0.00056 0.00038 1.91913 A28 2.06208 -0.00023 -0.00131 -0.00219 -0.00340 2.05868 A29 2.62005 -0.00026 -0.00013 0.00031 0.00009 2.62013 D1 -0.00007 -0.00004 -0.00018 -0.00030 -0.00047 -0.00055 D2 3.13916 -0.00006 -0.00038 0.00016 -0.00022 3.13894 D3 -3.13880 0.00000 0.00018 -0.00016 0.00002 -3.13877 D4 0.00043 -0.00002 -0.00002 0.00030 0.00028 0.00072 D5 -3.13654 0.00001 -0.00046 -0.00070 -0.00116 -3.13770 D6 0.02857 -0.00012 -0.00102 -0.00217 -0.00319 0.02538 D7 0.00218 -0.00003 -0.00082 -0.00083 -0.00165 0.00053 D8 -3.11589 -0.00016 -0.00138 -0.00231 -0.00368 -3.11958 D9 3.14139 0.00001 0.00026 -0.00010 0.00016 3.14155 D10 -0.00382 0.00003 0.00049 0.00055 0.00104 -0.00278 D11 -0.00257 -0.00001 0.00006 0.00035 0.00042 -0.00215 D12 3.13542 0.00001 0.00029 0.00100 0.00130 3.13671 D13 -3.13469 -0.00002 -0.00052 -0.00062 -0.00113 -3.13582 D14 0.00461 0.00000 -0.00014 -0.00085 -0.00098 0.00362 D15 0.00329 0.00000 -0.00028 0.00003 -0.00025 0.00304 D16 -3.14060 0.00002 0.00010 -0.00020 -0.00010 -3.14070 D17 -0.00198 -0.00005 -0.00070 0.00030 -0.00040 -0.00237 D18 -3.11462 -0.00005 -0.00134 0.00088 -0.00046 -3.11508 D19 3.13731 -0.00002 -0.00032 0.00007 -0.00025 3.13706 D20 0.02467 -0.00003 -0.00096 0.00064 -0.00032 0.02436 D21 -0.00141 0.00006 0.00116 0.00053 0.00170 0.00029 D22 3.11550 0.00020 0.00175 0.00203 0.00378 3.11928 D23 3.10904 0.00007 0.00186 -0.00008 0.00178 3.11082 D24 -0.05724 0.00020 0.00245 0.00142 0.00387 -0.05337 D25 -0.94305 0.00005 0.00226 0.00949 0.01174 -0.93131 D26 1.18773 0.00009 0.00252 0.00977 0.01228 1.20001 D27 -2.96476 0.00019 0.00313 0.01038 0.01352 -2.95124 D28 2.22886 0.00005 0.00158 0.01008 0.01165 2.24052 D29 -1.92355 0.00009 0.00184 0.01036 0.01220 -1.91135 D30 0.20715 0.00019 0.00246 0.01097 0.01344 0.22059 D31 -0.58348 0.00009 -0.00300 -0.00877 -0.01177 -0.59525 D32 1.46039 0.00012 -0.00299 -0.00950 -0.01250 1.44789 D33 2.58252 -0.00005 -0.00358 -0.01027 -0.01384 2.56867 D34 -1.65680 -0.00002 -0.00357 -0.01100 -0.01457 -1.67137 D35 -0.81766 0.00018 -0.00455 -0.01237 -0.01692 -0.83458 D36 1.33951 0.00013 -0.00374 -0.01318 -0.01691 1.32260 D37 -0.88846 0.00004 0.00238 0.00173 0.00408 -0.88437 D38 -1.11724 -0.00006 0.00681 0.01543 0.02227 -1.09497 Item Value Threshold Converged? Maximum Force 0.000353 0.000450 YES RMS Force 0.000100 0.000300 YES Maximum Displacement 0.033359 0.001800 NO RMS Displacement 0.009328 0.001200 NO Predicted change in Energy=-2.630194D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.524831 -1.419750 0.551377 2 1 0 1.366712 -2.428925 0.928385 3 6 0 2.769720 -1.066055 0.035023 4 1 0 3.577436 -1.795751 0.010354 5 6 0 2.980028 0.228491 -0.454545 6 1 0 3.950930 0.508506 -0.858564 7 6 0 1.939926 1.155556 -0.425185 8 1 0 2.105757 2.160775 -0.812163 9 6 0 0.680130 0.808880 0.094759 10 6 0 0.467689 -0.489267 0.587857 11 6 0 -0.827683 -0.927286 1.179888 12 1 0 -1.018096 -1.998714 0.971584 13 1 0 -0.785414 -0.829199 2.284284 14 6 0 -0.384976 1.871116 0.048360 15 1 0 -0.044656 2.818845 0.518583 16 1 0 -0.691516 2.069529 -1.001855 17 16 0 -2.258034 0.046513 0.599461 18 8 0 -1.562083 1.570847 0.797284 19 8 0 -2.441637 -0.237866 -0.824465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088840 0.000000 3 C 1.393366 2.150336 0.000000 4 H 2.155752 2.476084 1.088793 0.000000 5 C 2.417887 3.402521 1.399913 2.161153 0.000000 6 H 3.404711 4.301148 2.161712 2.490807 1.088251 7 C 2.785350 3.874175 2.415762 3.403137 1.393601 8 H 3.875161 4.963974 3.401617 4.300752 2.150805 9 C 2.426687 3.413167 2.808084 3.896871 2.434773 10 C 1.408786 2.164827 2.436731 3.422124 2.813117 11 C 2.484325 2.670869 3.777735 4.639732 4.301843 12 H 2.641638 2.423687 4.011801 4.699369 4.793671 13 H 2.947703 3.004868 4.213580 5.013925 4.774772 14 C 3.837993 4.725803 4.310366 5.398895 3.778145 15 H 4.519962 5.449678 4.821513 5.888322 4.099467 16 H 4.415857 5.310200 4.784053 5.847128 4.143574 17 S 4.057378 4.401679 5.180224 6.147658 5.346153 18 O 4.305018 4.959154 5.128237 6.194182 4.898956 19 O 4.361498 4.730407 5.346294 6.273210 5.454245 6 7 8 9 10 6 H 0.000000 7 C 2.156531 0.000000 8 H 2.477258 1.089824 0.000000 9 C 3.420115 1.406277 2.163918 0.000000 10 C 3.901366 2.428823 3.415559 1.404799 0.000000 11 C 5.389984 3.817611 4.702069 2.542690 1.490084 12 H 5.858909 4.544257 5.499232 3.396376 2.152495 13 H 5.839512 4.325269 5.185248 3.102441 2.136279 14 C 4.634576 2.478193 2.651066 1.504975 2.567003 15 H 4.816524 2.756047 2.613085 2.178280 3.348269 16 H 4.899962 2.844712 2.805182 2.161762 3.227752 17 S 6.394569 4.461250 5.050293 3.077131 2.777906 18 O 5.853522 3.732421 4.048627 2.470153 2.899638 19 O 6.436082 4.615100 5.141247 3.418490 3.243768 11 12 13 14 15 11 C 0.000000 12 H 1.107973 0.000000 13 H 1.109550 1.773440 0.000000 14 C 3.050803 4.028494 3.528655 0.000000 15 H 3.883807 4.935754 4.120030 1.111358 0.000000 16 H 3.709373 4.533400 4.382939 1.111885 1.814286 17 S 1.825126 2.420512 2.402938 2.672309 3.548438 18 O 2.631805 3.614978 2.928242 1.427106 1.984379 19 O 2.664128 2.890129 3.571704 3.072374 4.110083 16 17 18 19 16 H 0.000000 17 S 3.018408 0.000000 18 O 2.059969 1.687328 0.000000 19 O 2.901459 1.463607 2.583627 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 1.715704 -1.443535 0.129431 2 1 0 1.642145 -2.524448 0.238011 3 6 0 2.954375 -0.861726 -0.132601 4 1 0 3.841332 -1.486093 -0.227165 5 6 0 3.056702 0.526986 -0.276703 6 1 0 4.022390 0.985086 -0.481355 7 6 0 1.916284 1.319446 -0.160188 8 1 0 1.998904 2.399690 -0.278357 9 6 0 0.661700 0.742167 0.105108 10 6 0 0.557347 -0.651080 0.251511 11 6 0 -0.728613 -1.337449 0.560630 12 1 0 -0.769571 -2.337846 0.086146 13 1 0 -0.806275 -1.509775 1.653961 14 6 0 -0.512035 1.681381 0.177021 15 1 0 -0.333869 2.511859 0.893737 16 1 0 -0.735911 2.102424 -0.827414 17 16 0 -2.200662 -0.386007 0.051793 18 8 0 -1.712758 1.100293 0.684200 19 8 0 -2.209408 -0.328033 -1.410639 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1427912 0.7381801 0.6169067 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 343.1558551902 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\fht14\Labs\Year3\Transition States\Method3\rotatedA_productopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001351 -0.000579 -0.000035 Ang= -0.17 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) = -0.780043824543E-01 A.U. after 14 cycles NFock= 13 Conv=0.56D-08 -V/T= 0.9977 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 0.000028603 -0.000064248 -0.000040342 2 1 0.000006262 0.000002121 0.000011463 3 6 -0.000033174 -0.000045570 0.000020072 4 1 0.000003392 -0.000001696 0.000010378 5 6 -0.000026783 0.000070550 0.000007855 6 1 -0.000001642 0.000002926 -0.000008347 7 6 0.000109950 -0.000029579 -0.000024455 8 1 0.000001031 -0.000003748 -0.000017721 9 6 0.000029695 -0.000022638 -0.000085100 10 6 0.000160677 0.000011089 0.000100629 11 6 -0.000542709 0.000206252 -0.000293432 12 1 -0.000105696 0.000159546 -0.000022707 13 1 -0.000050175 0.000004867 -0.000051511 14 6 -0.000135510 0.000185664 0.000156758 15 1 0.000072948 -0.000076851 -0.000089404 16 1 -0.000027061 -0.000000844 0.000006746 17 16 0.000604907 -0.000350155 0.000434524 18 8 -0.000195487 -0.000035445 -0.000090517 19 8 0.000100773 -0.000012240 -0.000024889 ------------------------------------------------------------------- Cartesian Forces: Max 0.000604907 RMS 0.000155243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002391079 RMS 0.000513840 Search for a local minimum. Step number 70 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 53 57 59 58 60 62 63 65 64 66 67 68 69 70 DE= -1.74D-06 DEPred=-2.63D-06 R= 6.62D-01 TightC=F SS= 1.41D+00 RLast= 5.31D-02 DXNew= 1.4142D-01 1.5937D-01 Trust test= 6.62D-01 RLast= 5.31D-02 DXMaxT set to 1.41D-01 ITU= 1 1 -1 1 0 -1 1 1 0 -1 0 -1 0 -1 0 1 0 -1 1 1 ITU= 0 -1 1 0 -1 1 0 -1 1 0 -1 1 1 1 1 0 -1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 -1 0 ITU= -1 0 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00074 0.00589 0.00903 0.01047 0.01123 Eigenvalues --- 0.01646 0.02173 0.02331 0.02613 0.02897 Eigenvalues --- 0.03003 0.04216 0.04676 0.05532 0.06172 Eigenvalues --- 0.08157 0.09026 0.10109 0.10315 0.10938 Eigenvalues --- 0.11033 0.11141 0.11598 0.13655 0.14788 Eigenvalues --- 0.14981 0.15720 0.16187 0.16599 0.20252 Eigenvalues --- 0.21528 0.23514 0.26228 0.26360 0.26756 Eigenvalues --- 0.27421 0.27844 0.28036 0.28114 0.30387 Eigenvalues --- 0.37922 0.40258 0.43144 0.48820 0.53446 Eigenvalues --- 0.62021 0.64082 0.67385 0.76461 1.07332 Eigenvalues --- 7.96404 En-DIIS/RFO-DIIS IScMMF= 0 using points: 70 69 68 67 66 RFO step: Lambda=-8.42565424D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.61811 0.71597 -0.16417 -0.00831 -0.16161 Iteration 1 RMS(Cart)= 0.00108530 RMS(Int)= 0.00000116 Iteration 2 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05761 0.00000 -0.00002 0.00001 -0.00001 2.05760 R2 2.63308 0.00012 -0.00022 -0.00005 -0.00027 2.63281 R3 2.66222 -0.00004 0.00014 0.00004 0.00018 2.66240 R4 2.05752 0.00000 0.00000 0.00001 0.00001 2.05753 R5 2.64545 0.00029 0.00020 0.00004 0.00023 2.64569 R6 2.05650 0.00000 0.00001 0.00001 0.00001 2.05651 R7 2.63352 0.00005 -0.00024 -0.00005 -0.00028 2.63324 R8 2.05947 0.00000 0.00001 0.00000 0.00001 2.05947 R9 2.65748 -0.00007 0.00025 -0.00001 0.00023 2.65771 R10 2.65469 -0.00055 -0.00008 -0.00003 -0.00012 2.65457 R11 2.84399 -0.00051 -0.00036 0.00052 0.00017 2.84416 R12 2.81585 0.00035 -0.00025 0.00026 0.00002 2.81587 R13 2.09377 -0.00013 -0.00013 0.00012 0.00000 2.09376 R14 2.09674 -0.00005 -0.00017 0.00016 -0.00002 2.09673 R15 2.10016 -0.00019 0.00060 -0.00063 -0.00003 2.10013 R16 2.10116 0.00000 0.00005 -0.00007 -0.00002 2.10114 R17 2.69684 -0.00050 -0.00022 0.00010 -0.00012 2.69672 R18 3.74993 0.00030 -0.00001 0.00035 0.00035 3.75028 R19 3.18859 -0.00001 0.00080 -0.00042 0.00038 3.18897 R20 2.76582 0.00001 -0.00011 0.00022 0.00012 2.76594 A1 2.08671 0.00013 0.00017 -0.00004 0.00013 2.08683 A2 2.08774 0.00013 -0.00005 0.00001 -0.00004 2.08770 A3 2.10874 -0.00026 -0.00012 0.00004 -0.00008 2.10865 A4 2.09563 -0.00004 0.00009 -0.00001 0.00008 2.09571 A5 2.09273 0.00008 0.00000 0.00003 0.00003 2.09275 A6 2.09483 -0.00004 -0.00009 -0.00001 -0.00010 2.09472 A7 2.09648 -0.00001 -0.00011 0.00000 -0.00011 2.09637 A8 2.08940 0.00003 0.00009 -0.00002 0.00007 2.08947 A9 2.09730 -0.00002 0.00003 0.00002 0.00005 2.09735 A10 2.08580 0.00018 0.00005 0.00005 0.00010 2.08590 A11 2.10877 -0.00038 0.00000 -0.00005 -0.00004 2.10873 A12 2.08861 0.00020 -0.00005 0.00000 -0.00006 2.08855 A13 2.08640 0.00044 -0.00018 0.00013 -0.00005 2.08634 A14 2.03600 0.00162 -0.00011 0.00026 0.00015 2.03616 A15 2.16039 -0.00206 0.00030 -0.00039 -0.00009 2.16031 A16 2.08033 0.00009 0.00021 -0.00012 0.00009 2.08042 A17 2.05836 0.00101 0.00063 -0.00057 0.00006 2.05842 A18 2.14428 -0.00110 -0.00085 0.00071 -0.00014 2.14414 A19 1.93795 0.00018 0.00021 -0.00025 -0.00004 1.93791 A20 1.91385 0.00008 0.00010 -0.00006 0.00004 1.91389 A21 1.85372 -0.00001 0.00020 -0.00026 -0.00006 1.85366 A22 1.95210 0.00070 -0.00048 -0.00034 -0.00083 1.95127 A23 1.92857 0.00015 0.00059 -0.00021 0.00038 1.92895 A24 2.00320 -0.00239 0.00092 -0.00070 0.00022 2.00342 A25 1.90910 0.00002 -0.00011 0.00014 0.00003 1.90913 A26 1.88160 0.00104 -0.00086 0.00074 -0.00012 1.88148 A27 1.91913 -0.00010 -0.00047 -0.00029 -0.00076 1.91837 A28 2.05868 -0.00046 0.00029 -0.00094 -0.00066 2.05803 A29 2.62013 -0.00087 -0.00048 -0.00051 -0.00098 2.61915 D1 -0.00055 -0.00003 0.00015 -0.00024 -0.00009 -0.00064 D2 3.13894 -0.00008 -0.00009 0.00001 -0.00008 3.13886 D3 -3.13877 0.00000 0.00014 -0.00035 -0.00021 -3.13899 D4 0.00072 -0.00005 -0.00009 -0.00011 -0.00020 0.00051 D5 -3.13770 0.00002 -0.00008 -0.00031 -0.00039 -3.13808 D6 0.02538 -0.00016 0.00021 -0.00114 -0.00094 0.02444 D7 0.00053 -0.00002 -0.00008 -0.00019 -0.00027 0.00026 D8 -3.11958 -0.00019 0.00021 -0.00103 -0.00082 -3.12040 D9 3.14155 0.00005 0.00028 0.00006 0.00034 -3.14130 D10 -0.00278 0.00003 0.00005 0.00029 0.00035 -0.00243 D11 -0.00215 0.00000 0.00004 0.00031 0.00035 -0.00180 D12 3.13671 -0.00002 -0.00018 0.00054 0.00036 3.13708 D13 -3.13582 0.00001 0.00004 -0.00001 0.00003 -3.13579 D14 0.00362 0.00005 0.00016 -0.00019 -0.00003 0.00359 D15 0.00304 0.00000 -0.00018 0.00022 0.00004 0.00308 D16 -3.14070 0.00004 -0.00006 0.00004 -0.00002 -3.14072 D17 -0.00237 -0.00012 -0.00033 -0.00011 -0.00044 -0.00281 D18 -3.11508 0.00001 -0.00059 -0.00019 -0.00078 -3.11586 D19 3.13706 -0.00008 -0.00021 -0.00028 -0.00050 3.13657 D20 0.02436 0.00005 -0.00048 -0.00036 -0.00084 0.02352 D21 0.00029 0.00010 0.00029 0.00030 0.00058 0.00087 D22 3.11928 0.00031 0.00001 0.00116 0.00116 3.12044 D23 3.11082 0.00003 0.00056 0.00039 0.00095 3.11177 D24 -0.05337 0.00024 0.00028 0.00126 0.00154 -0.05184 D25 -0.93131 -0.00007 -0.00428 0.00425 -0.00003 -0.93135 D26 1.20001 0.00054 -0.00433 0.00404 -0.00030 1.19971 D27 -2.95124 0.00028 -0.00434 0.00434 0.00000 -2.95124 D28 2.24052 0.00002 -0.00455 0.00415 -0.00039 2.24012 D29 -1.91135 0.00063 -0.00460 0.00394 -0.00066 -1.91200 D30 0.22059 0.00037 -0.00460 0.00424 -0.00036 0.22022 D31 -0.59525 -0.00001 0.00264 -0.00467 -0.00203 -0.59728 D32 1.44789 0.00013 0.00308 -0.00518 -0.00210 1.44579 D33 2.56867 -0.00021 0.00292 -0.00553 -0.00261 2.56607 D34 -1.67137 -0.00007 0.00336 -0.00604 -0.00268 -1.67405 D35 -0.83458 0.00127 0.00490 -0.00434 0.00057 -0.83401 D36 1.32260 0.00061 0.00565 -0.00453 0.00112 1.32372 D37 -0.88437 0.00065 -0.00137 0.00079 -0.00059 -0.88496 D38 -1.09497 -0.00040 -0.00691 0.00535 -0.00157 -1.09653 Item Value Threshold Converged? Maximum Force 0.002391 0.000450 NO RMS Force 0.000514 0.000300 NO Maximum Displacement 0.004843 0.001800 NO RMS Displacement 0.001085 0.001200 YES Predicted change in Energy=-1.992595D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.525103 -1.419523 0.552176 2 1 0 1.367095 -2.428442 0.929903 3 6 0 2.769811 -1.065887 0.035730 4 1 0 3.577806 -1.795303 0.011677 5 6 0 2.979834 0.228451 -0.454864 6 1 0 3.950659 0.508215 -0.859263 7 6 0 1.939763 1.155341 -0.425993 8 1 0 2.105312 2.160308 -0.813750 9 6 0 0.680000 0.808833 0.094480 10 6 0 0.467749 -0.489113 0.588009 11 6 0 -0.827972 -0.927222 1.179229 12 1 0 -1.019120 -1.998146 0.969021 13 1 0 -0.785687 -0.831185 2.283795 14 6 0 -0.385168 1.871154 0.048575 15 1 0 -0.043829 2.818449 0.518897 16 1 0 -0.692211 2.070118 -1.001379 17 16 0 -2.257164 0.046210 0.600240 18 8 0 -1.562033 1.571165 0.797874 19 8 0 -2.440881 -0.237176 -0.823934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088835 0.000000 3 C 1.393224 2.150282 0.000000 4 H 2.155676 2.476135 1.088799 0.000000 5 C 2.417889 3.402585 1.400037 2.161206 0.000000 6 H 3.404651 4.301147 2.161761 2.490733 1.088259 7 C 2.785440 3.874261 2.415785 3.403092 1.393451 8 H 3.875253 4.964062 3.401692 4.300747 2.150734 9 C 2.426779 3.413207 2.808084 3.896879 2.434720 10 C 1.408880 2.164881 2.436631 3.422096 2.813015 11 C 2.484455 2.670982 3.777679 4.639787 4.301770 12 H 2.642278 2.425017 4.011999 4.699934 4.793413 13 H 2.946930 3.003120 4.213128 5.013194 4.775168 14 C 3.838138 4.725854 4.310484 5.399022 3.778249 15 H 4.519188 5.448807 4.820590 5.887293 4.098639 16 H 4.416742 5.311086 4.784947 5.848146 4.144193 17 S 4.056627 4.400890 5.179373 6.146905 5.345334 18 O 4.305228 4.959242 5.128331 6.194284 4.899060 19 O 4.361267 4.730568 5.345755 6.273006 5.453180 6 7 8 9 10 6 H 0.000000 7 C 2.156432 0.000000 8 H 2.477254 1.089827 0.000000 9 C 3.420118 1.406400 2.163997 0.000000 10 C 3.901271 2.428838 3.415549 1.404737 0.000000 11 C 5.389920 3.817612 4.702017 2.542548 1.490092 12 H 5.858597 4.543735 5.498462 3.395727 2.152470 13 H 5.840015 4.326351 5.186685 3.103385 2.136307 14 C 4.634778 2.478489 2.651360 1.505063 2.566967 15 H 4.815853 2.755609 2.613026 2.177754 3.347605 16 H 4.900610 2.845202 2.805259 2.162107 3.228208 17 S 6.393798 4.460663 5.049750 3.076413 2.777025 18 O 5.853694 3.732738 4.048931 2.470349 2.899794 19 O 6.434954 4.613838 5.139641 3.417238 3.243021 11 12 13 14 15 11 C 0.000000 12 H 1.107972 0.000000 13 H 1.109540 1.773392 0.000000 14 C 3.050469 4.027480 3.529768 0.000000 15 H 3.883423 4.934915 4.121292 1.111343 0.000000 16 H 3.709114 4.532120 4.383910 1.111874 1.814287 17 S 1.823564 2.418293 2.401963 2.671914 3.548349 18 O 2.631770 3.614419 2.929499 1.427043 1.984562 19 O 2.662762 2.887405 3.570784 3.071202 4.109245 16 17 18 19 16 H 0.000000 17 S 3.018354 0.000000 18 O 2.059819 1.687530 0.000000 19 O 2.900506 1.463670 2.583163 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 1.715742 -1.443484 0.129840 2 1 0 1.642214 -2.524352 0.238833 3 6 0 2.954270 -0.861602 -0.131956 4 1 0 3.841443 -1.485766 -0.225896 5 6 0 3.056416 0.527184 -0.276675 6 1 0 4.022108 0.985223 -0.481478 7 6 0 1.916054 1.319523 -0.160581 8 1 0 1.998484 2.399730 -0.279241 9 6 0 0.661412 0.742156 0.104905 10 6 0 0.557205 -0.651037 0.251338 11 6 0 -0.729032 -1.337465 0.559208 12 1 0 -0.770488 -2.336825 0.082592 13 1 0 -0.806603 -1.512159 1.652159 14 6 0 -0.512484 1.681263 0.177436 15 1 0 -0.333399 2.511169 0.894561 16 1 0 -0.736818 2.103038 -0.826578 17 16 0 -2.199990 -0.386511 0.051905 18 8 0 -1.713091 1.100175 0.684716 19 8 0 -2.208734 -0.327064 -1.410531 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1430029 0.7383658 0.6170278 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 343.1718037285 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\fht14\Labs\Year3\Transition States\Method3\rotatedA_productopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000129 0.000026 -0.000029 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780066473827E-01 A.U. after 12 cycles NFock= 11 Conv=0.57D-08 -V/T= 0.9977 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 -0.000058281 -0.000046995 -0.000000701 2 1 0.000002508 -0.000001036 0.000006802 3 6 0.000042514 0.000006397 -0.000017008 4 1 0.000002106 -0.000001665 0.000004440 5 6 0.000029626 -0.000015945 0.000016243 6 1 0.000000534 0.000000981 -0.000006516 7 6 -0.000008214 0.000010986 0.000000981 8 1 -0.000001805 -0.000001325 -0.000010841 9 6 0.000015584 -0.000029453 -0.000105020 10 6 0.000216096 0.000009971 0.000058938 11 6 -0.000229742 -0.000022498 -0.000146537 12 1 -0.000028875 0.000043568 0.000000330 13 1 -0.000022863 0.000001129 -0.000000854 14 6 -0.000024262 0.000215646 0.000140254 15 1 0.000031425 -0.000038069 -0.000083324 16 1 -0.000006159 -0.000020446 0.000001679 17 16 0.000128835 0.000016157 0.000255865 18 8 -0.000159664 -0.000104932 -0.000061847 19 8 0.000070636 -0.000022472 -0.000052884 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255865 RMS 0.000079201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000480954 RMS 0.000130005 Search for a local minimum. Step number 71 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 53 57 59 58 60 62 63 65 64 66 67 68 69 70 71 DE= -2.26D-06 DEPred=-1.99D-06 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 6.36D-03 DXNew= 2.3784D-01 1.9079D-02 Trust test= 1.14D+00 RLast= 6.36D-03 DXMaxT set to 1.41D-01 ITU= 1 1 1 -1 1 0 -1 1 1 0 -1 0 -1 0 -1 0 1 0 -1 1 ITU= 1 0 -1 1 0 -1 1 0 -1 1 0 -1 1 1 1 1 0 -1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 -1 ITU= 0 -1 0 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00053 0.00675 0.00924 0.01075 0.01237 Eigenvalues --- 0.01654 0.02190 0.02341 0.02628 0.02893 Eigenvalues --- 0.03006 0.04235 0.04898 0.05573 0.06506 Eigenvalues --- 0.08241 0.09364 0.10118 0.10324 0.10938 Eigenvalues --- 0.11040 0.11143 0.11598 0.13692 0.14789 Eigenvalues --- 0.14990 0.16135 0.16760 0.17393 0.20998 Eigenvalues --- 0.21714 0.24620 0.26244 0.26352 0.26896 Eigenvalues --- 0.27422 0.27870 0.28038 0.28401 0.31114 Eigenvalues --- 0.38137 0.40338 0.43309 0.48360 0.53842 Eigenvalues --- 0.63004 0.64133 0.68841 0.79043 1.22211 Eigenvalues --- 7.74000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 71 70 69 68 67 RFO step: Lambda=-8.73453475D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.76777 -0.44358 -0.32359 0.13294 -0.13355 Iteration 1 RMS(Cart)= 0.00884503 RMS(Int)= 0.00005211 Iteration 2 RMS(Cart)= 0.00006181 RMS(Int)= 0.00001518 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001518 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05760 0.00000 0.00001 -0.00001 0.00000 2.05760 R2 2.63281 0.00008 -0.00033 0.00019 -0.00014 2.63267 R3 2.66240 -0.00001 0.00032 -0.00010 0.00021 2.66261 R4 2.05753 0.00000 0.00001 0.00000 0.00001 2.05754 R5 2.64569 0.00006 0.00024 -0.00012 0.00012 2.64581 R6 2.05651 0.00000 0.00001 0.00000 0.00001 2.05652 R7 2.63324 0.00007 -0.00033 0.00019 -0.00014 2.63310 R8 2.05947 0.00000 0.00001 0.00001 0.00001 2.05949 R9 2.65771 -0.00001 0.00024 -0.00015 0.00009 2.65780 R10 2.65457 -0.00007 -0.00025 0.00023 -0.00002 2.65455 R11 2.84416 0.00000 0.00016 0.00019 0.00036 2.84451 R12 2.81587 0.00018 0.00011 0.00025 0.00035 2.81622 R13 2.09376 -0.00004 0.00022 -0.00003 0.00019 2.09395 R14 2.09673 0.00000 0.00008 -0.00002 0.00006 2.09679 R15 2.10013 -0.00010 -0.00002 -0.00017 -0.00016 2.09997 R16 2.10114 0.00000 -0.00004 0.00008 0.00004 2.10117 R17 2.69672 -0.00001 -0.00008 0.00014 0.00005 2.69677 R18 3.75028 0.00007 -0.00022 0.00082 0.00058 3.75086 R19 3.18897 -0.00010 0.00051 -0.00030 0.00021 3.18918 R20 2.76594 0.00005 0.00020 0.00021 0.00042 2.76635 A1 2.08683 0.00003 0.00004 -0.00003 0.00001 2.08684 A2 2.08770 0.00004 -0.00012 0.00008 -0.00004 2.08766 A3 2.10865 -0.00007 0.00007 -0.00004 0.00003 2.10868 A4 2.09571 -0.00001 0.00009 -0.00006 0.00004 2.09574 A5 2.09275 0.00001 0.00002 -0.00002 0.00000 2.09276 A6 2.09472 0.00000 -0.00012 0.00007 -0.00004 2.09468 A7 2.09637 -0.00001 -0.00010 0.00006 -0.00004 2.09633 A8 2.08947 0.00001 -0.00002 0.00003 0.00000 2.08947 A9 2.09735 -0.00001 0.00012 -0.00009 0.00003 2.09738 A10 2.08590 0.00004 0.00013 -0.00008 0.00005 2.08595 A11 2.10873 -0.00007 -0.00002 0.00004 0.00002 2.10874 A12 2.08855 0.00004 -0.00011 0.00004 -0.00006 2.08849 A13 2.08634 0.00006 0.00012 -0.00010 0.00003 2.08637 A14 2.03616 0.00036 0.00019 0.00024 0.00043 2.03658 A15 2.16031 -0.00043 -0.00032 -0.00014 -0.00045 2.15985 A16 2.08042 0.00006 -0.00017 0.00009 -0.00008 2.08034 A17 2.05842 0.00022 -0.00075 -0.00018 -0.00093 2.05749 A18 2.14414 -0.00028 0.00092 0.00010 0.00102 2.14517 A19 1.93791 0.00005 -0.00067 -0.00034 -0.00101 1.93690 A20 1.91389 0.00004 -0.00028 -0.00019 -0.00048 1.91341 A21 1.85366 -0.00001 -0.00017 0.00015 -0.00003 1.85364 A22 1.95127 0.00016 -0.00027 0.00069 0.00042 1.95170 A23 1.92895 -0.00006 0.00033 -0.00025 0.00009 1.92903 A24 2.00342 -0.00048 -0.00111 -0.00056 -0.00165 2.00177 A25 1.90913 0.00003 0.00006 -0.00021 -0.00014 1.90899 A26 1.88148 0.00027 0.00111 -0.00020 0.00092 1.88240 A27 1.91837 -0.00005 -0.00109 -0.00061 -0.00171 1.91667 A28 2.05803 -0.00002 -0.00197 -0.00016 -0.00203 2.05599 A29 2.61915 -0.00015 -0.00021 0.00038 0.00008 2.61923 D1 -0.00064 -0.00002 -0.00007 0.00003 -0.00003 -0.00067 D2 3.13886 -0.00004 0.00006 -0.00013 -0.00007 3.13879 D3 -3.13899 0.00000 -0.00006 -0.00016 -0.00022 -3.13921 D4 0.00051 -0.00002 0.00007 -0.00032 -0.00025 0.00026 D5 -3.13808 0.00001 -0.00050 0.00016 -0.00034 -3.13842 D6 0.02444 -0.00008 -0.00078 -0.00013 -0.00091 0.02354 D7 0.00026 -0.00001 -0.00051 0.00035 -0.00016 0.00011 D8 -3.12040 -0.00009 -0.00079 0.00007 -0.00072 -3.12112 D9 -3.14130 0.00002 0.00011 0.00021 0.00032 -3.14098 D10 -0.00243 0.00002 0.00032 -0.00001 0.00032 -0.00211 D11 -0.00180 0.00000 0.00024 0.00005 0.00029 -0.00151 D12 3.13708 -0.00001 0.00045 -0.00017 0.00028 3.13736 D13 -3.13579 0.00000 -0.00024 0.00023 -0.00001 -3.13580 D14 0.00359 0.00002 -0.00027 0.00030 0.00003 0.00362 D15 0.00308 -0.00001 -0.00003 0.00001 -0.00002 0.00307 D16 -3.14072 0.00002 -0.00006 0.00008 0.00002 -3.14070 D17 -0.00281 -0.00005 -0.00017 -0.00027 -0.00044 -0.00325 D18 -3.11586 -0.00002 0.00021 -0.00060 -0.00040 -3.11626 D19 3.13657 -0.00003 -0.00020 -0.00020 -0.00040 3.13617 D20 0.02352 0.00000 0.00018 -0.00053 -0.00035 0.02316 D21 0.00087 0.00004 0.00055 -0.00006 0.00050 0.00136 D22 3.12044 0.00014 0.00083 0.00024 0.00107 3.12151 D23 3.11177 0.00002 0.00016 0.00031 0.00046 3.11224 D24 -0.05184 0.00012 0.00043 0.00060 0.00103 -0.05080 D25 -0.93135 0.00005 0.00849 0.00426 0.01274 -0.91861 D26 1.19971 0.00017 0.00861 0.00429 0.01291 1.21262 D27 -2.95124 0.00013 0.00954 0.00343 0.01298 -2.93827 D28 2.24012 0.00008 0.00887 0.00391 0.01277 2.25290 D29 -1.91200 0.00019 0.00900 0.00394 0.01294 -1.89906 D30 0.22022 0.00016 0.00993 0.00308 0.01301 0.23324 D31 -0.59728 0.00002 -0.00927 -0.00328 -0.01255 -0.60983 D32 1.44579 0.00006 -0.01006 -0.00342 -0.01348 1.43231 D33 2.56607 -0.00008 -0.00955 -0.00358 -0.01312 2.55294 D34 -1.67405 -0.00004 -0.01033 -0.00372 -0.01405 -1.68810 D35 -0.83401 0.00045 -0.00935 -0.00334 -0.01268 -0.84669 D36 1.32372 0.00025 -0.00882 -0.00419 -0.01301 1.31071 D37 -0.88496 0.00030 0.00084 0.00106 0.00188 -0.88308 D38 -1.09653 -0.00011 0.01010 0.00569 0.01581 -1.08072 Item Value Threshold Converged? Maximum Force 0.000481 0.000450 NO RMS Force 0.000130 0.000300 YES Maximum Displacement 0.031475 0.001800 NO RMS Displacement 0.008875 0.001200 NO Predicted change in Energy=-1.066139D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.526495 -1.418919 0.553528 2 1 0 1.368545 -2.427643 0.931801 3 6 0 2.771952 -1.064654 0.039524 4 1 0 3.580680 -1.793340 0.017897 5 6 0 2.981893 0.229469 -0.451850 6 1 0 3.953285 0.509607 -0.854639 7 6 0 1.941089 1.155508 -0.425808 8 1 0 2.106542 2.160279 -0.814132 9 6 0 0.680567 0.808491 0.092605 10 6 0 0.468196 -0.489305 0.586449 11 6 0 -0.828325 -0.929694 1.174685 12 1 0 -1.022351 -1.997753 0.952365 13 1 0 -0.783386 -0.846717 2.280238 14 6 0 -0.385737 1.869839 0.044437 15 1 0 -0.042029 2.821870 0.503129 16 1 0 -0.700774 2.058615 -1.005050 17 16 0 -2.257985 0.052089 0.611524 18 8 0 -1.555840 1.574348 0.806065 19 8 0 -2.453751 -0.225843 -0.812347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088836 0.000000 3 C 1.393150 2.150220 0.000000 4 H 2.155636 2.476106 1.088803 0.000000 5 C 2.417882 3.402592 1.400100 2.161241 0.000000 6 H 3.404623 4.301126 2.161799 2.490727 1.088264 7 C 2.785437 3.874259 2.415779 3.403063 1.393377 8 H 3.875255 4.964066 3.401719 4.300751 2.150701 9 C 2.426808 3.413228 2.808092 3.896891 2.434708 10 C 1.408993 2.164960 2.436687 3.422180 2.813072 11 C 2.484019 2.670034 3.777406 4.639328 4.301981 12 H 2.644000 2.429324 4.012566 4.701373 4.792318 13 H 2.940151 2.991391 4.208173 5.005932 4.774914 14 C 3.838194 4.725810 4.310716 5.399264 3.778631 15 H 4.521846 5.452602 4.820631 5.887243 4.095929 16 H 4.413970 5.306598 4.785997 5.849344 4.148957 17 S 4.060728 4.404925 5.184068 6.152073 5.349631 18 O 4.303976 4.958202 5.126568 6.192445 4.897150 19 O 4.373945 4.743408 5.360714 6.289730 5.466580 6 7 8 9 10 6 H 0.000000 7 C 2.156390 0.000000 8 H 2.477260 1.089833 0.000000 9 C 3.420130 1.406446 2.164003 0.000000 10 C 3.901333 2.428885 3.415567 1.404726 0.000000 11 C 5.390133 3.818285 4.702847 2.543411 1.490279 12 H 5.857395 4.541409 5.495427 3.393246 2.151986 13 H 5.839787 4.330629 5.193152 3.109438 2.136147 14 C 4.635265 2.479016 2.651971 1.505252 2.566815 15 H 4.811717 2.751807 2.605616 2.178158 3.351291 16 H 4.907373 2.851414 2.815636 2.162350 3.223547 17 S 6.398346 4.463834 5.052332 3.078393 2.779532 18 O 5.851673 3.731146 4.047394 2.469226 2.898899 19 O 6.449246 4.623003 5.146829 3.422386 3.250202 11 12 13 14 15 11 C 0.000000 12 H 1.108071 0.000000 13 H 1.109573 1.773481 0.000000 14 C 3.051350 4.023417 3.540707 0.000000 15 H 3.891463 4.938786 4.143218 1.111258 0.000000 16 H 3.701014 4.515419 4.386444 1.111894 1.814141 17 S 1.823452 2.417605 2.401437 2.670415 3.548788 18 O 2.633512 3.614681 2.937929 1.427072 1.984870 19 O 2.661900 2.881454 3.569269 3.066373 4.103101 16 17 18 19 16 H 0.000000 17 S 3.010708 0.000000 18 O 2.060531 1.687639 0.000000 19 O 2.885968 1.463892 2.581896 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 1.718330 -1.443671 0.126986 2 1 0 1.645202 -2.524708 0.234578 3 6 0 2.957254 -0.860654 -0.129962 4 1 0 3.845224 -1.484047 -0.221526 5 6 0 3.058887 0.528413 -0.272943 6 1 0 4.024914 0.987298 -0.474272 7 6 0 1.917679 1.319803 -0.159596 8 1 0 1.999683 2.400199 -0.276872 9 6 0 0.662572 0.741304 0.101431 10 6 0 0.558735 -0.652138 0.245625 11 6 0 -0.727694 -1.341271 0.547500 12 1 0 -0.770183 -2.334313 0.057722 13 1 0 -0.802177 -1.530530 1.638273 14 6 0 -0.512637 1.679228 0.171908 15 1 0 -0.331743 2.515615 0.880872 16 1 0 -0.742915 2.091990 -0.834525 17 16 0 -2.201634 -0.386041 0.057587 18 8 0 -1.708531 1.098570 0.690758 19 8 0 -2.221546 -0.319936 -1.404676 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1476606 0.7371798 0.6159150 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 343.1328996984 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\fht14\Labs\Year3\Transition States\Method3\rotatedA_productopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000930 -0.000497 0.000066 Ang= -0.12 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) = -0.780078042696E-01 A.U. after 14 cycles NFock= 13 Conv=0.44D-08 -V/T= 0.9977 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 -0.000096269 -0.000011640 0.000032705 2 1 0.000000689 -0.000001233 0.000002392 3 6 0.000072360 0.000037477 -0.000038778 4 1 0.000000873 -0.000000426 0.000001559 5 6 0.000054019 -0.000067058 0.000008572 6 1 0.000000581 -0.000000416 -0.000002316 7 6 -0.000076287 0.000038848 0.000024791 8 1 -0.000002086 -0.000000278 -0.000002740 9 6 -0.000038152 -0.000007301 -0.000086730 10 6 0.000122886 0.000027011 -0.000007060 11 6 -0.000180678 0.000012433 -0.000063218 12 1 -0.000023180 0.000022982 -0.000006608 13 1 -0.000011240 -0.000008868 0.000005352 14 6 0.000058559 0.000113235 0.000107495 15 1 0.000005506 -0.000048223 -0.000053617 16 1 0.000008923 -0.000019151 0.000000239 17 16 0.000195431 0.000003922 0.000118888 18 8 -0.000125206 -0.000073280 -0.000043631 19 8 0.000033269 -0.000018034 0.000002705 ------------------------------------------------------------------- Cartesian Forces: Max 0.000195431 RMS 0.000060313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000559012 RMS 0.000121155 Search for a local minimum. Step number 72 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 53 57 59 58 60 62 63 65 64 66 67 68 69 70 71 72 DE= -1.16D-06 DEPred=-1.07D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 4.81D-02 DXNew= 2.3784D-01 1.4419D-01 Trust test= 1.09D+00 RLast= 4.81D-02 DXMaxT set to 1.44D-01 ITU= 1 1 1 1 -1 1 0 -1 1 1 0 -1 0 -1 0 -1 0 1 0 -1 ITU= 1 1 0 -1 1 0 -1 1 0 -1 1 0 -1 1 1 1 1 0 -1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 ITU= -1 0 -1 0 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00057 0.00593 0.00930 0.01063 0.01276 Eigenvalues --- 0.01601 0.02189 0.02336 0.02613 0.02880 Eigenvalues --- 0.03007 0.04253 0.04893 0.05586 0.06767 Eigenvalues --- 0.08296 0.09695 0.10119 0.10456 0.10940 Eigenvalues --- 0.11048 0.11143 0.11589 0.13674 0.14790 Eigenvalues --- 0.14992 0.16308 0.16801 0.17270 0.21207 Eigenvalues --- 0.21666 0.24061 0.26248 0.26331 0.26859 Eigenvalues --- 0.27397 0.27877 0.28038 0.28217 0.31828 Eigenvalues --- 0.37881 0.40305 0.43598 0.49282 0.53552 Eigenvalues --- 0.63951 0.64159 0.69210 0.78701 1.15480 Eigenvalues --- 6.47351 En-DIIS/RFO-DIIS IScMMF= 0 using points: 72 71 70 69 68 RFO step: Lambda=-6.72331512D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00788 0.40574 -0.36100 -0.09048 0.03787 Iteration 1 RMS(Cart)= 0.00095605 RMS(Int)= 0.00000152 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000142 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05760 0.00000 0.00000 0.00000 0.00000 2.05760 R2 2.63267 0.00011 -0.00011 0.00018 0.00007 2.63274 R3 2.66261 -0.00004 0.00008 -0.00012 -0.00004 2.66257 R4 2.05754 0.00000 0.00001 -0.00001 0.00000 2.05754 R5 2.64581 0.00002 0.00009 -0.00013 -0.00004 2.64576 R6 2.05652 0.00000 0.00001 0.00000 0.00000 2.05652 R7 2.63310 0.00009 -0.00012 0.00018 0.00006 2.63317 R8 2.05949 0.00000 0.00000 0.00000 0.00000 2.05949 R9 2.65780 -0.00006 0.00009 -0.00012 -0.00003 2.65777 R10 2.65455 -0.00010 -0.00006 0.00008 0.00002 2.65456 R11 2.84451 -0.00016 0.00009 0.00005 0.00014 2.84465 R12 2.81622 0.00015 0.00004 0.00012 0.00016 2.81638 R13 2.09395 -0.00002 0.00003 -0.00001 0.00002 2.09397 R14 2.09679 0.00000 0.00002 0.00002 0.00004 2.09683 R15 2.09997 -0.00008 -0.00005 -0.00019 -0.00024 2.09973 R16 2.10117 -0.00001 -0.00001 0.00004 0.00003 2.10121 R17 2.69677 -0.00010 -0.00005 0.00013 0.00008 2.69686 R18 3.75086 0.00006 0.00011 0.00037 0.00048 3.75134 R19 3.18918 -0.00010 0.00012 -0.00046 -0.00034 3.18884 R20 2.76635 0.00000 0.00008 0.00003 0.00011 2.76646 A1 2.08684 0.00003 0.00004 -0.00005 -0.00001 2.08683 A2 2.08766 0.00003 -0.00002 0.00005 0.00003 2.08769 A3 2.10868 -0.00005 -0.00001 -0.00001 -0.00002 2.10866 A4 2.09574 0.00000 0.00003 -0.00005 -0.00001 2.09573 A5 2.09276 0.00001 0.00001 -0.00003 -0.00002 2.09274 A6 2.09468 0.00000 -0.00004 0.00008 0.00003 2.09472 A7 2.09633 0.00000 -0.00004 0.00006 0.00002 2.09635 A8 2.08947 0.00000 0.00001 -0.00001 0.00000 2.08947 A9 2.09738 0.00000 0.00003 -0.00005 -0.00003 2.09736 A10 2.08595 0.00004 0.00004 -0.00008 -0.00004 2.08591 A11 2.10874 -0.00007 -0.00001 0.00005 0.00004 2.10878 A12 2.08849 0.00003 -0.00003 0.00003 0.00000 2.08849 A13 2.08637 0.00010 0.00000 -0.00007 -0.00007 2.08630 A14 2.03658 0.00032 0.00007 -0.00010 -0.00002 2.03656 A15 2.15985 -0.00042 -0.00007 0.00018 0.00011 2.15996 A16 2.08034 0.00002 0.00001 0.00007 0.00007 2.08041 A17 2.05749 0.00018 -0.00011 -0.00006 -0.00016 2.05732 A18 2.14517 -0.00020 0.00010 0.00000 0.00010 2.14527 A19 1.93690 0.00003 -0.00010 -0.00002 -0.00011 1.93679 A20 1.91341 0.00002 -0.00005 0.00005 0.00000 1.91341 A21 1.85364 -0.00001 -0.00005 -0.00002 -0.00007 1.85357 A22 1.95170 0.00019 -0.00028 0.00022 -0.00006 1.95164 A23 1.92903 -0.00002 0.00011 -0.00036 -0.00024 1.92879 A24 2.00177 -0.00056 -0.00010 -0.00004 -0.00014 2.00163 A25 1.90899 0.00002 0.00003 0.00001 0.00004 1.90903 A26 1.88240 0.00027 0.00012 -0.00006 0.00006 1.88246 A27 1.91667 0.00001 -0.00037 0.00032 -0.00005 1.91661 A28 2.05599 -0.00011 -0.00041 0.00033 -0.00007 2.05592 A29 2.61923 -0.00022 -0.00031 0.00006 -0.00026 2.61897 D1 -0.00067 -0.00001 -0.00003 -0.00001 -0.00005 -0.00072 D2 3.13879 -0.00002 0.00000 -0.00005 -0.00005 3.13874 D3 -3.13921 0.00000 -0.00009 -0.00003 -0.00012 -3.13932 D4 0.00026 -0.00001 -0.00005 -0.00007 -0.00012 0.00014 D5 -3.13842 0.00001 -0.00016 0.00012 -0.00004 -3.13847 D6 0.02354 -0.00004 -0.00035 -0.00025 -0.00060 0.02294 D7 0.00011 -0.00001 -0.00010 0.00014 0.00003 0.00014 D8 -3.12112 -0.00005 -0.00029 -0.00023 -0.00052 -3.12164 D9 -3.14098 0.00001 0.00010 0.00003 0.00013 -3.14085 D10 -0.00211 0.00001 0.00012 -0.00003 0.00010 -0.00201 D11 -0.00151 0.00000 0.00014 -0.00001 0.00012 -0.00139 D12 3.13736 0.00000 0.00016 -0.00007 0.00009 3.13745 D13 -3.13580 0.00000 0.00001 0.00006 0.00006 -3.13574 D14 0.00362 0.00001 -0.00004 0.00006 0.00002 0.00364 D15 0.00307 0.00000 0.00003 0.00000 0.00003 0.00310 D16 -3.14070 0.00001 -0.00002 0.00001 -0.00001 -3.14071 D17 -0.00325 -0.00003 -0.00011 0.00001 -0.00011 -0.00336 D18 -3.11626 0.00000 -0.00013 -0.00036 -0.00049 -3.11675 D19 3.13617 -0.00002 -0.00016 0.00001 -0.00015 3.13602 D20 0.02316 0.00001 -0.00017 -0.00036 -0.00053 0.02263 D21 0.00136 0.00003 0.00018 -0.00010 0.00008 0.00145 D22 3.12151 0.00008 0.00038 0.00029 0.00067 3.12218 D23 3.11224 0.00001 0.00020 0.00029 0.00049 3.11273 D24 -0.05080 0.00006 0.00040 0.00068 0.00108 -0.04972 D25 -0.91861 0.00001 0.00120 -0.00027 0.00093 -0.91768 D26 1.21262 0.00014 0.00113 -0.00035 0.00077 1.21339 D27 -2.93827 0.00007 0.00131 -0.00075 0.00056 -2.93770 D28 2.25290 0.00003 0.00119 -0.00065 0.00053 2.25343 D29 -1.89906 0.00016 0.00111 -0.00074 0.00037 -1.89869 D30 0.23324 0.00009 0.00129 -0.00113 0.00016 0.23340 D31 -0.60983 0.00000 -0.00186 0.00017 -0.00170 -0.61153 D32 1.43231 0.00003 -0.00201 0.00016 -0.00184 1.43046 D33 2.55294 -0.00005 -0.00206 -0.00022 -0.00228 2.55067 D34 -1.68810 -0.00003 -0.00220 -0.00022 -0.00242 -1.69053 D35 -0.84669 0.00039 -0.00104 0.00106 0.00002 -0.84667 D36 1.31071 0.00018 -0.00087 0.00052 -0.00035 1.31036 D37 -0.88308 0.00020 -0.00015 -0.00038 -0.00052 -0.88361 D38 -1.08072 -0.00010 0.00078 -0.00104 -0.00026 -1.08099 Item Value Threshold Converged? Maximum Force 0.000559 0.000450 NO RMS Force 0.000121 0.000300 YES Maximum Displacement 0.004537 0.001800 NO RMS Displacement 0.000956 0.001200 YES Predicted change in Energy=-3.605857D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.526623 -1.418721 0.553977 2 1 0 1.368742 -2.427346 0.932542 3 6 0 2.772153 -1.064462 0.040050 4 1 0 3.580974 -1.793055 0.018831 5 6 0 2.981973 0.229499 -0.451742 6 1 0 3.953347 0.509632 -0.854581 7 6 0 1.941031 1.155444 -0.426100 8 1 0 2.106418 2.160077 -0.814817 9 6 0 0.680511 0.808514 0.092335 10 6 0 0.468267 -0.489189 0.586499 11 6 0 -0.828498 -0.929982 1.174110 12 1 0 -1.022926 -1.997597 0.949964 13 1 0 -0.783408 -0.849006 2.279827 14 6 0 -0.385721 1.870045 0.044273 15 1 0 -0.041534 2.822158 0.502121 16 1 0 -0.701168 2.058177 -1.005225 17 16 0 -2.257590 0.052608 0.612763 18 8 0 -1.555492 1.574781 0.806582 19 8 0 -2.454638 -0.225328 -0.810989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088835 0.000000 3 C 1.393186 2.150246 0.000000 4 H 2.155659 2.476118 1.088802 0.000000 5 C 2.417879 3.402584 1.400077 2.161241 0.000000 6 H 3.404638 4.301142 2.161793 2.490758 1.088265 7 C 2.785428 3.874249 2.415790 3.403091 1.393411 8 H 3.875248 4.964058 3.401713 4.300760 2.150710 9 C 2.426848 3.413268 2.808156 3.896954 2.434750 10 C 1.408972 2.164960 2.436685 3.422171 2.813036 11 C 2.483954 2.669891 3.777415 4.639290 4.302032 12 H 2.644258 2.430034 4.012644 4.701568 4.792072 13 H 2.939282 2.989663 4.207736 5.005114 4.775221 14 C 3.838337 4.725963 4.310860 5.399409 3.778728 15 H 4.521820 5.452654 4.820390 5.886962 4.095526 16 H 4.413952 5.306541 4.786170 5.849566 4.149209 17 S 4.060607 4.404851 5.184029 6.152077 5.349531 18 O 4.303986 4.958229 5.126567 6.192428 4.897117 19 O 4.374672 4.744156 5.361693 6.290865 5.467418 6 7 8 9 10 6 H 0.000000 7 C 2.156406 0.000000 8 H 2.477236 1.089835 0.000000 9 C 3.420151 1.406430 2.163991 0.000000 10 C 3.901299 2.428829 3.415529 1.404734 0.000000 11 C 5.390186 3.818371 4.702980 2.543562 1.490364 12 H 5.857121 4.540954 5.494861 3.392858 2.151989 13 H 5.840142 4.331562 5.194468 3.110555 2.136240 14 C 4.635318 2.479048 2.651964 1.505327 2.566961 15 H 4.811183 2.751380 2.605067 2.178081 3.351423 16 H 4.907666 2.851583 2.815879 2.162251 3.223389 17 S 6.398257 4.463619 5.052125 3.078096 2.779304 18 O 5.851607 3.731088 4.047356 2.469215 2.898968 19 O 6.450142 4.623480 5.147174 3.422569 3.250534 11 12 13 14 15 11 C 0.000000 12 H 1.108083 0.000000 13 H 1.109594 1.773462 0.000000 14 C 3.051677 4.023054 3.542470 0.000000 15 H 3.892228 4.939002 4.145849 1.111130 0.000000 16 H 3.700649 4.513934 4.387487 1.111911 1.814077 17 S 1.822881 2.416907 2.401088 2.670234 3.548740 18 O 2.633901 3.614703 2.939611 1.427116 1.985124 19 O 2.661106 2.879530 3.568631 3.066346 4.102987 16 17 18 19 16 H 0.000000 17 S 3.010422 0.000000 18 O 2.060627 1.687460 0.000000 19 O 2.885616 1.463948 2.581742 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 1.718428 -1.443658 0.127058 2 1 0 1.645340 -2.524687 0.234750 3 6 0 2.957439 -0.860580 -0.129530 4 1 0 3.845476 -1.483937 -0.220662 5 6 0 3.058997 0.528451 -0.272691 6 1 0 4.025027 0.987405 -0.473853 7 6 0 1.917668 1.319788 -0.159776 8 1 0 1.999651 2.400167 -0.277257 9 6 0 0.662530 0.741288 0.101012 10 6 0 0.558790 -0.652162 0.245276 11 6 0 -0.727795 -1.341640 0.546119 12 1 0 -0.770461 -2.333749 0.054441 13 1 0 -0.802051 -1.533064 1.636551 14 6 0 -0.512673 1.679326 0.171659 15 1 0 -0.331350 2.515917 0.880071 16 1 0 -0.743151 2.091616 -0.834941 17 16 0 -2.201405 -0.385973 0.058192 18 8 0 -1.708390 1.098622 0.690989 19 8 0 -2.222398 -0.319744 -1.404106 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1479591 0.7371784 0.6158642 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 343.1335522483 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\fht14\Labs\Year3\Transition States\Method3\rotatedA_productopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000049 -0.000029 0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780081486673E-01 A.U. after 12 cycles NFock= 11 Conv=0.77D-08 -V/T= 0.9977 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 -0.000063143 0.000001644 0.000032058 2 1 0.000000389 -0.000000783 0.000000191 3 6 0.000050820 0.000027855 -0.000025311 4 1 0.000000232 -0.000000446 -0.000000223 5 6 0.000036694 -0.000050304 0.000001740 6 1 0.000000412 -0.000000229 -0.000000996 7 6 -0.000057696 0.000030955 0.000019970 8 1 -0.000000521 0.000000567 0.000000524 9 6 -0.000038292 0.000009782 -0.000043499 10 6 0.000072797 0.000002639 -0.000028009 11 6 -0.000007914 -0.000017880 0.000008285 12 1 -0.000003772 -0.000007781 -0.000005478 13 1 0.000000471 -0.000012151 0.000008406 14 6 0.000070693 0.000010571 0.000055235 15 1 -0.000005690 -0.000011469 -0.000018661 16 1 -0.000005843 -0.000008310 0.000009008 17 16 -0.000034100 0.000048434 0.000032394 18 8 -0.000038566 -0.000019906 -0.000047265 19 8 0.000023031 -0.000003189 0.000001634 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072797 RMS 0.000028402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000158681 RMS 0.000031801 Search for a local minimum. Step number 73 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 53 57 59 58 60 62 63 65 64 66 67 68 69 70 71 72 73 DE= -3.44D-07 DEPred=-3.61D-07 R= 9.55D-01 Trust test= 9.55D-01 RLast= 4.89D-03 DXMaxT set to 1.44D-01 ITU= 0 1 1 1 1 -1 1 0 -1 1 1 0 -1 0 -1 0 -1 0 1 0 ITU= -1 1 1 0 -1 1 0 -1 1 0 -1 1 0 -1 1 1 1 1 0 -1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 ITU= 0 -1 0 -1 0 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00038 0.00677 0.00929 0.01070 0.01274 Eigenvalues --- 0.01636 0.02190 0.02336 0.02657 0.02887 Eigenvalues --- 0.03009 0.04264 0.04847 0.05583 0.06942 Eigenvalues --- 0.08405 0.09725 0.10120 0.10195 0.10939 Eigenvalues --- 0.11047 0.11143 0.11606 0.13647 0.14790 Eigenvalues --- 0.14993 0.15965 0.16706 0.17109 0.20838 Eigenvalues --- 0.21971 0.23266 0.26245 0.26330 0.26801 Eigenvalues --- 0.27431 0.27896 0.27961 0.28044 0.31924 Eigenvalues --- 0.37784 0.40214 0.43513 0.50059 0.53300 Eigenvalues --- 0.63956 0.64147 0.69663 0.80833 1.06771 Eigenvalues --- 8.48988 En-DIIS/RFO-DIIS IScMMF= 0 using points: 73 72 71 70 69 RFO step: Lambda=-6.58844613D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.39059 -0.14125 -0.43869 0.13569 0.05367 Iteration 1 RMS(Cart)= 0.00219152 RMS(Int)= 0.00000289 Iteration 2 RMS(Cart)= 0.00000297 RMS(Int)= 0.00000066 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05760 0.00000 0.00000 0.00000 0.00000 2.05760 R2 2.63274 0.00004 0.00004 0.00005 0.00010 2.63284 R3 2.66257 -0.00002 -0.00001 -0.00004 -0.00005 2.66252 R4 2.05754 0.00000 0.00000 0.00000 0.00000 2.05754 R5 2.64576 -0.00003 -0.00003 -0.00004 -0.00007 2.64570 R6 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R7 2.63317 0.00005 0.00004 0.00005 0.00009 2.63326 R8 2.05949 0.00000 0.00000 0.00000 0.00000 2.05949 R9 2.65777 -0.00001 -0.00003 -0.00002 -0.00005 2.65772 R10 2.65456 0.00003 0.00003 0.00000 0.00003 2.65459 R11 2.84465 0.00000 0.00009 -0.00010 -0.00002 2.84464 R12 2.81638 0.00003 0.00015 -0.00002 0.00013 2.81651 R13 2.09397 0.00001 0.00004 0.00005 0.00008 2.09406 R14 2.09683 0.00001 0.00003 -0.00001 0.00001 2.09684 R15 2.09973 -0.00001 -0.00012 -0.00003 -0.00015 2.09958 R16 2.10121 -0.00001 0.00003 0.00000 0.00003 2.10124 R17 2.69686 0.00005 0.00004 -0.00003 0.00001 2.69687 R18 3.75134 -0.00002 0.00032 -0.00011 0.00021 3.75155 R19 3.18884 -0.00004 -0.00016 0.00000 -0.00016 3.18868 R20 2.76646 0.00000 0.00013 -0.00002 0.00011 2.76657 A1 2.08683 -0.00001 -0.00002 -0.00003 -0.00005 2.08678 A2 2.08769 0.00000 0.00002 0.00002 0.00003 2.08772 A3 2.10866 0.00001 0.00000 0.00001 0.00002 2.10868 A4 2.09573 0.00001 -0.00001 -0.00002 -0.00003 2.09570 A5 2.09274 -0.00001 -0.00001 -0.00001 -0.00002 2.09272 A6 2.09472 0.00001 0.00002 0.00002 0.00005 2.09476 A7 2.09635 0.00000 0.00002 0.00002 0.00004 2.09639 A8 2.08947 -0.00001 0.00000 -0.00001 -0.00002 2.08946 A9 2.09736 0.00000 -0.00001 -0.00001 -0.00003 2.09733 A10 2.08591 -0.00001 -0.00002 -0.00002 -0.00004 2.08587 A11 2.10878 0.00002 0.00003 0.00000 0.00003 2.10881 A12 2.08849 -0.00001 0.00000 0.00002 0.00001 2.08850 A13 2.08630 -0.00003 -0.00003 0.00001 -0.00002 2.08627 A14 2.03656 -0.00009 0.00006 -0.00005 0.00001 2.03657 A15 2.15996 0.00012 -0.00003 0.00004 0.00001 2.15997 A16 2.08041 0.00001 0.00001 0.00000 0.00001 2.08042 A17 2.05732 -0.00005 -0.00023 -0.00003 -0.00026 2.05707 A18 2.14527 0.00004 0.00022 0.00003 0.00025 2.14552 A19 1.93679 0.00000 -0.00024 -0.00001 -0.00026 1.93653 A20 1.91341 0.00001 -0.00013 0.00009 -0.00004 1.91337 A21 1.85357 0.00000 -0.00001 -0.00003 -0.00004 1.85352 A22 1.95164 -0.00003 0.00017 -0.00006 0.00012 1.95175 A23 1.92879 -0.00005 -0.00014 0.00004 -0.00010 1.92869 A24 2.00163 0.00016 -0.00038 0.00012 -0.00027 2.00136 A25 1.90903 0.00002 -0.00002 -0.00002 -0.00003 1.90900 A26 1.88246 -0.00005 0.00015 -0.00005 0.00011 1.88257 A27 1.91661 -0.00002 -0.00032 -0.00007 -0.00039 1.91622 A28 2.05592 0.00005 -0.00023 -0.00012 -0.00035 2.05557 A29 2.61897 0.00006 0.00010 -0.00011 -0.00001 2.61896 D1 -0.00072 0.00000 0.00002 0.00000 0.00002 -0.00070 D2 3.13874 0.00000 -0.00001 0.00009 0.00009 3.13883 D3 -3.13932 0.00000 -0.00006 0.00007 0.00001 -3.13932 D4 0.00014 0.00000 -0.00009 0.00016 0.00007 0.00021 D5 -3.13847 0.00000 0.00003 -0.00026 -0.00023 -3.13869 D6 0.02294 0.00000 -0.00011 -0.00015 -0.00026 0.02268 D7 0.00014 0.00000 0.00011 -0.00033 -0.00021 -0.00007 D8 -3.12164 -0.00001 -0.00003 -0.00021 -0.00025 -3.12189 D9 -3.14085 0.00000 0.00006 0.00000 0.00005 -3.14080 D10 -0.00201 0.00000 -0.00001 0.00014 0.00014 -0.00188 D11 -0.00139 0.00000 0.00003 0.00009 0.00012 -0.00127 D12 3.13745 0.00000 -0.00003 0.00023 0.00020 3.13765 D13 -3.13574 0.00000 0.00008 -0.00021 -0.00014 -3.13588 D14 0.00364 0.00000 0.00007 -0.00028 -0.00020 0.00344 D15 0.00310 0.00000 0.00001 -0.00007 -0.00005 0.00304 D16 -3.14071 0.00000 0.00001 -0.00013 -0.00012 -3.14083 D17 -0.00336 0.00000 -0.00005 0.00011 0.00006 -0.00330 D18 -3.11675 0.00000 -0.00012 0.00009 -0.00003 -3.11678 D19 3.13602 0.00000 -0.00005 0.00004 -0.00001 3.13601 D20 0.02263 0.00000 -0.00012 0.00002 -0.00010 0.02253 D21 0.00145 0.00000 -0.00005 0.00019 0.00015 0.00159 D22 3.12218 0.00000 0.00010 0.00007 0.00017 3.12235 D23 3.11273 0.00000 0.00003 0.00021 0.00024 3.11297 D24 -0.04972 0.00000 0.00018 0.00009 0.00027 -0.04945 D25 -0.91768 0.00003 0.00292 0.00018 0.00309 -0.91458 D26 1.21339 -0.00001 0.00292 0.00014 0.00306 1.21645 D27 -2.93770 0.00000 0.00273 0.00019 0.00292 -2.93478 D28 2.25343 0.00003 0.00284 0.00016 0.00300 2.25643 D29 -1.89869 -0.00001 0.00284 0.00012 0.00296 -1.89572 D30 0.23340 0.00000 0.00266 0.00017 0.00283 0.23623 D31 -0.61153 0.00000 -0.00278 -0.00081 -0.00358 -0.61511 D32 1.43046 -0.00001 -0.00301 -0.00080 -0.00382 1.42665 D33 2.55067 -0.00001 -0.00292 -0.00069 -0.00361 2.54705 D34 -1.69053 -0.00001 -0.00316 -0.00069 -0.00385 -1.69437 D35 -0.84667 0.00003 -0.00235 -0.00001 -0.00236 -0.84903 D36 1.31036 0.00003 -0.00268 0.00009 -0.00260 1.30776 D37 -0.88361 0.00004 0.00016 -0.00007 0.00008 -0.88353 D38 -1.08099 0.00001 0.00294 -0.00007 0.00287 -1.07812 Item Value Threshold Converged? Maximum Force 0.000159 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.008253 0.001800 NO RMS Displacement 0.002193 0.001200 NO Predicted change in Energy=-9.662780D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.526925 -1.418513 0.554397 2 1 0 1.369142 -2.427058 0.933216 3 6 0 2.772667 -1.064129 0.040932 4 1 0 3.581641 -1.792569 0.020347 5 6 0 2.982429 0.229716 -0.451085 6 1 0 3.953895 0.509981 -0.853608 7 6 0 1.941274 1.155513 -0.425995 8 1 0 2.106689 2.160113 -0.814785 9 6 0 0.680585 0.808447 0.091870 10 6 0 0.468351 -0.489241 0.586116 11 6 0 -0.828596 -0.930624 1.173060 12 1 0 -1.023911 -1.997422 0.945597 13 1 0 -0.782745 -0.853285 2.279014 14 6 0 -0.385776 1.869810 0.043256 15 1 0 -0.040992 2.822955 0.498308 16 1 0 -0.702947 2.055515 -1.006173 17 16 0 -2.257752 0.054220 0.615668 18 8 0 -1.554159 1.575777 0.808178 19 8 0 -2.457654 -0.222957 -0.807892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088835 0.000000 3 C 1.393237 2.150262 0.000000 4 H 2.155687 2.476097 1.088801 0.000000 5 C 2.417881 3.402562 1.400042 2.161236 0.000000 6 H 3.404666 4.301148 2.161787 2.490804 1.088263 7 C 2.785402 3.874223 2.415791 3.403118 1.393461 8 H 3.875223 4.964033 3.401694 4.300771 2.150728 9 C 2.426845 3.413278 2.808193 3.896990 2.434793 10 C 1.408947 2.164956 2.436718 3.422183 2.813055 11 C 2.483800 2.669625 3.777385 4.639169 4.302110 12 H 2.644794 2.431346 4.012912 4.702038 4.791829 13 H 2.937407 2.986395 4.206474 5.003169 4.775235 14 C 3.838327 4.725975 4.310890 5.399439 3.778768 15 H 4.522340 5.453462 4.820300 5.886848 4.094790 16 H 4.413227 5.305491 4.786282 5.849717 4.150140 17 S 4.061585 4.405898 5.185185 6.153336 5.350538 18 O 4.303865 4.958227 5.126324 6.192163 4.896760 19 O 4.377448 4.746987 5.365104 6.294660 5.470533 6 7 8 9 10 6 H 0.000000 7 C 2.156434 0.000000 8 H 2.477219 1.089836 0.000000 9 C 3.420170 1.406405 2.163977 0.000000 10 C 3.901316 2.428804 3.415517 1.404749 0.000000 11 C 5.390264 3.818524 4.703200 2.543810 1.490434 12 H 5.856855 4.540329 5.494061 3.392206 2.151902 13 H 5.840168 4.332738 5.196248 3.112280 2.136275 14 C 4.635326 2.479028 2.651961 1.505317 2.566973 15 H 4.810056 2.750286 2.603096 2.178096 3.352280 16 H 4.908984 2.852808 2.818089 2.162183 3.222283 17 S 6.399300 4.464272 5.052655 3.078481 2.779903 18 O 5.851163 3.730664 4.046884 2.469002 2.898993 19 O 6.453468 4.625645 5.149010 3.423728 3.252026 11 12 13 14 15 11 C 0.000000 12 H 1.108127 0.000000 13 H 1.109602 1.773474 0.000000 14 C 3.052044 4.022054 3.545622 0.000000 15 H 3.894221 4.939861 4.151608 1.111051 0.000000 16 H 3.698901 4.509847 4.388614 1.111929 1.814005 17 S 1.822934 2.416703 2.401235 2.669890 3.548759 18 O 2.634696 3.614941 2.942580 1.427123 1.985232 19 O 2.660600 2.877337 3.568140 3.065421 4.101706 16 17 18 19 16 H 0.000000 17 S 3.008815 0.000000 18 O 2.060724 1.687376 0.000000 19 O 2.882663 1.464005 2.581362 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 1.719020 -1.443684 0.126500 2 1 0 1.646096 -2.524742 0.233998 3 6 0 2.958178 -0.860323 -0.129011 4 1 0 3.846385 -1.483530 -0.219500 5 6 0 3.059584 0.528720 -0.271816 6 1 0 4.025657 0.987931 -0.472182 7 6 0 1.917992 1.319846 -0.159471 8 1 0 1.999914 2.400273 -0.276554 9 6 0 0.662759 0.741081 0.100137 10 6 0 0.559149 -0.652448 0.243876 11 6 0 -0.727476 -1.342627 0.543282 12 1 0 -0.770536 -2.333007 0.048064 13 1 0 -0.800838 -1.538011 1.633080 14 6 0 -0.512630 1.678909 0.170274 15 1 0 -0.330854 2.516968 0.876707 16 1 0 -0.744307 2.089075 -0.836938 17 16 0 -2.201794 -0.385748 0.059695 18 8 0 -1.707449 1.098510 0.692023 19 8 0 -2.225333 -0.318489 -1.402575 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1490484 0.7369161 0.6155903 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 343.1241906831 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\fht14\Labs\Year3\Transition States\Method3\rotatedA_productopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000181 -0.000113 0.000014 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780082393682E-01 A.U. after 13 cycles NFock= 12 Conv=0.31D-08 -V/T= 0.9977 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 -0.000022245 0.000004167 0.000017376 2 1 -0.000000708 -0.000000998 -0.000002347 3 6 0.000020784 0.000013900 -0.000007226 4 1 -0.000000810 -0.000000595 -0.000002665 5 6 0.000015217 -0.000021341 0.000003504 6 1 -0.000000107 -0.000000364 -0.000000158 7 6 -0.000029746 0.000010485 0.000006743 8 1 0.000000492 0.000000553 0.000001879 9 6 -0.000024176 -0.000000706 -0.000023782 10 6 0.000018294 0.000005994 -0.000015083 11 6 0.000000543 0.000011233 0.000022873 12 1 0.000002733 -0.000005590 -0.000005245 13 1 -0.000002062 -0.000005717 -0.000004437 14 6 0.000057781 -0.000020586 0.000011565 15 1 -0.000009863 0.000008842 0.000004635 16 1 -0.000005819 -0.000000237 0.000006202 17 16 -0.000004303 0.000005663 0.000000044 18 8 -0.000011699 -0.000007754 -0.000018902 19 8 -0.000004306 0.000003051 0.000005025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057781 RMS 0.000013634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000036279 RMS 0.000009178 Search for a local minimum. Step number 74 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 53 57 59 58 60 62 63 65 64 66 67 68 69 70 71 72 73 74 DE= -9.07D-08 DEPred=-9.66D-08 R= 9.39D-01 Trust test= 9.39D-01 RLast= 1.14D-02 DXMaxT set to 1.44D-01 ITU= 0 0 1 1 1 1 -1 1 0 -1 1 1 0 -1 0 -1 0 -1 0 1 ITU= 0 -1 1 1 0 -1 1 0 -1 1 0 -1 1 0 -1 1 1 1 1 0 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 ITU= 1 0 -1 0 -1 0 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00047 0.00559 0.00919 0.01026 0.01183 Eigenvalues --- 0.01605 0.02190 0.02349 0.02673 0.02904 Eigenvalues --- 0.03007 0.04297 0.04755 0.05567 0.07067 Eigenvalues --- 0.08626 0.09219 0.09944 0.10124 0.10937 Eigenvalues --- 0.11041 0.11141 0.11667 0.13934 0.14789 Eigenvalues --- 0.14999 0.15739 0.16719 0.17297 0.21175 Eigenvalues --- 0.22082 0.24395 0.26258 0.26319 0.26925 Eigenvalues --- 0.27405 0.27886 0.28022 0.28115 0.31791 Eigenvalues --- 0.37423 0.40264 0.43307 0.49646 0.54211 Eigenvalues --- 0.60929 0.64148 0.69917 0.81272 1.13810 Eigenvalues --- 6.72151 En-DIIS/RFO-DIIS IScMMF= 0 using points: 74 73 72 71 70 RFO step: Lambda=-9.20823710D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.06479 0.11094 -0.21045 -0.01994 0.05466 Iteration 1 RMS(Cart)= 0.00014512 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05760 0.00000 0.00000 0.00000 0.00000 2.05760 R2 2.63284 0.00002 0.00004 0.00001 0.00005 2.63289 R3 2.66252 -0.00001 -0.00003 -0.00001 -0.00004 2.66249 R4 2.05754 0.00000 0.00000 0.00000 0.00000 2.05753 R5 2.64570 -0.00001 -0.00003 -0.00001 -0.00004 2.64566 R6 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R7 2.63326 0.00002 0.00004 0.00001 0.00005 2.63331 R8 2.05949 0.00000 0.00000 0.00000 0.00000 2.05949 R9 2.65772 -0.00001 -0.00002 0.00000 -0.00003 2.65769 R10 2.65459 -0.00001 0.00001 0.00000 0.00001 2.65460 R11 2.84464 -0.00002 0.00000 -0.00006 -0.00005 2.84458 R12 2.81651 0.00000 0.00002 0.00000 0.00002 2.81653 R13 2.09406 0.00001 0.00000 0.00002 0.00002 2.09408 R14 2.09684 0.00000 0.00001 -0.00004 -0.00003 2.09681 R15 2.09958 0.00001 -0.00005 0.00005 0.00001 2.09959 R16 2.10124 0.00000 0.00001 0.00000 0.00001 2.10125 R17 2.69687 0.00002 0.00002 0.00002 0.00004 2.69691 R18 3.75155 -0.00001 0.00006 -0.00004 0.00002 3.75157 R19 3.18868 0.00000 -0.00010 -0.00003 -0.00013 3.18855 R20 2.76657 0.00000 0.00000 0.00000 0.00000 2.76657 A1 2.08678 0.00000 -0.00001 0.00000 -0.00002 2.08677 A2 2.08772 0.00000 0.00001 0.00001 0.00002 2.08774 A3 2.10868 0.00000 0.00000 -0.00001 -0.00001 2.10867 A4 2.09570 0.00000 -0.00001 0.00000 -0.00001 2.09569 A5 2.09272 -0.00001 -0.00001 0.00000 -0.00001 2.09271 A6 2.09476 0.00000 0.00002 0.00001 0.00002 2.09479 A7 2.09639 0.00000 0.00001 0.00001 0.00002 2.09641 A8 2.08946 0.00000 0.00000 0.00000 0.00000 2.08946 A9 2.09733 0.00000 -0.00001 -0.00001 -0.00002 2.09731 A10 2.08587 0.00000 -0.00002 -0.00001 -0.00003 2.08584 A11 2.10881 0.00001 0.00001 0.00001 0.00002 2.10883 A12 2.08850 0.00000 0.00001 0.00001 0.00001 2.08852 A13 2.08627 0.00000 -0.00001 -0.00002 -0.00003 2.08625 A14 2.03657 -0.00002 -0.00003 0.00000 -0.00003 2.03654 A15 2.15997 0.00002 0.00004 0.00002 0.00006 2.16003 A16 2.08042 0.00000 0.00001 0.00002 0.00003 2.08045 A17 2.05707 -0.00001 -0.00002 0.00001 -0.00001 2.05705 A18 2.14552 0.00001 0.00001 -0.00003 -0.00002 2.14550 A19 1.93653 -0.00001 0.00000 -0.00008 -0.00008 1.93646 A20 1.91337 0.00001 0.00001 0.00004 0.00006 1.91343 A21 1.85352 0.00000 -0.00001 0.00000 -0.00001 1.85351 A22 1.95175 0.00001 0.00003 0.00011 0.00014 1.95189 A23 1.92869 0.00000 -0.00007 0.00007 0.00000 1.92869 A24 2.00136 0.00004 0.00000 0.00005 0.00006 2.00142 A25 1.90900 0.00000 0.00001 -0.00006 -0.00005 1.90895 A26 1.88257 -0.00002 -0.00001 -0.00013 -0.00014 1.88243 A27 1.91622 0.00000 0.00007 -0.00005 0.00002 1.91624 A28 2.05557 0.00002 0.00007 0.00014 0.00021 2.05578 A29 2.61896 0.00003 0.00000 0.00014 0.00015 2.61910 D1 -0.00070 0.00000 0.00000 0.00001 0.00001 -0.00069 D2 3.13883 0.00000 0.00000 -0.00005 -0.00004 3.13879 D3 -3.13932 0.00000 0.00000 0.00004 0.00004 -3.13928 D4 0.00021 0.00000 0.00000 -0.00001 -0.00001 0.00020 D5 -3.13869 0.00000 0.00001 0.00005 0.00006 -3.13863 D6 0.02268 0.00000 -0.00004 0.00008 0.00004 0.02272 D7 -0.00007 0.00000 0.00001 0.00002 0.00003 -0.00004 D8 -3.12189 0.00000 -0.00004 0.00005 0.00001 -3.12188 D9 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14079 D10 -0.00188 0.00000 0.00000 -0.00002 -0.00002 -0.00190 D11 -0.00127 0.00000 0.00000 -0.00005 -0.00005 -0.00131 D12 3.13765 0.00000 0.00000 -0.00007 -0.00007 3.13758 D13 -3.13588 0.00000 0.00000 0.00000 0.00000 -3.13588 D14 0.00344 0.00000 -0.00001 0.00005 0.00004 0.00348 D15 0.00304 0.00000 0.00000 -0.00003 -0.00003 0.00301 D16 -3.14083 0.00000 -0.00001 0.00002 0.00001 -3.14082 D17 -0.00330 0.00000 0.00002 -0.00004 -0.00001 -0.00331 D18 -3.11678 0.00000 -0.00003 -0.00020 -0.00023 -3.11701 D19 3.13601 0.00000 0.00001 0.00001 0.00003 3.13604 D20 0.02253 0.00000 -0.00004 -0.00015 -0.00019 0.02234 D21 0.00159 0.00000 -0.00003 0.00000 -0.00002 0.00157 D22 3.12235 -0.00001 0.00003 -0.00002 0.00001 3.12236 D23 3.11297 0.00000 0.00003 0.00018 0.00021 3.11319 D24 -0.04945 0.00000 0.00009 0.00015 0.00024 -0.04921 D25 -0.91458 0.00000 -0.00008 -0.00002 -0.00010 -0.91468 D26 1.21645 0.00000 -0.00010 0.00003 -0.00007 1.21638 D27 -2.93478 -0.00001 -0.00016 -0.00005 -0.00021 -2.93499 D28 2.25643 0.00000 -0.00013 -0.00019 -0.00033 2.25610 D29 -1.89572 -0.00001 -0.00016 -0.00014 -0.00030 -1.89602 D30 0.23623 -0.00001 -0.00022 -0.00022 -0.00044 0.23579 D31 -0.61511 0.00000 0.00002 -0.00015 -0.00013 -0.61524 D32 1.42665 -0.00001 0.00001 -0.00017 -0.00016 1.42649 D33 2.54705 0.00000 -0.00004 -0.00012 -0.00016 2.54689 D34 -1.69437 0.00000 -0.00004 -0.00015 -0.00019 -1.69456 D35 -0.84903 -0.00001 0.00026 0.00028 0.00054 -0.84850 D36 1.30776 0.00000 0.00016 0.00031 0.00047 1.30823 D37 -0.88353 -0.00002 -0.00012 -0.00033 -0.00045 -0.88398 D38 -1.07812 0.00000 -0.00032 -0.00056 -0.00089 -1.07901 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000563 0.001800 YES RMS Displacement 0.000145 0.001200 YES Predicted change in Energy=-1.737188D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0888 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3932 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4089 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0888 -DE/DX = 0.0 ! ! R5 R(3,5) 1.4 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0883 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3935 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0898 -DE/DX = 0.0 ! ! R9 R(7,9) 1.4064 -DE/DX = 0.0 ! ! R10 R(9,10) 1.4047 -DE/DX = 0.0 ! ! R11 R(9,14) 1.5053 -DE/DX = 0.0 ! ! R12 R(10,11) 1.4904 -DE/DX = 0.0 ! ! R13 R(11,12) 1.1081 -DE/DX = 0.0 ! ! R14 R(11,13) 1.1096 -DE/DX = 0.0 ! ! R15 R(14,15) 1.1111 -DE/DX = 0.0 ! ! R16 R(14,16) 1.1119 -DE/DX = 0.0 ! ! R17 R(14,18) 1.4271 -DE/DX = 0.0 ! ! R18 R(15,18) 1.9852 -DE/DX = 0.0 ! ! R19 R(17,18) 1.6874 -DE/DX = 0.0 ! ! R20 R(17,19) 1.464 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.5638 -DE/DX = 0.0 ! ! A2 A(2,1,10) 119.6176 -DE/DX = 0.0 ! ! A3 A(3,1,10) 120.8183 -DE/DX = 0.0 ! ! A4 A(1,3,4) 120.0749 -DE/DX = 0.0 ! ! A5 A(1,3,5) 119.9039 -DE/DX = 0.0 ! ! A6 A(4,3,5) 120.0211 -DE/DX = 0.0 ! ! A7 A(3,5,6) 120.1146 -DE/DX = 0.0 ! ! A8 A(3,5,7) 119.7171 -DE/DX = 0.0 ! ! A9 A(6,5,7) 120.1682 -DE/DX = 0.0 ! ! A10 A(5,7,8) 119.5114 -DE/DX = 0.0 ! ! A11 A(5,7,9) 120.8261 -DE/DX = 0.0 ! ! A12 A(8,7,9) 119.6624 -DE/DX = 0.0 ! ! A13 A(7,9,10) 119.5347 -DE/DX = 0.0 ! ! A14 A(7,9,14) 116.6869 -DE/DX = 0.0 ! ! A15 A(10,9,14) 123.7572 -DE/DX = 0.0 ! ! A16 A(1,10,9) 119.1995 -DE/DX = 0.0 ! ! A17 A(1,10,11) 117.8612 -DE/DX = 0.0 ! ! A18 A(9,10,11) 122.9291 -DE/DX = 0.0 ! ! A19 A(10,11,12) 110.9552 -DE/DX = 0.0 ! ! A20 A(10,11,13) 109.6281 -DE/DX = 0.0 ! ! A21 A(12,11,13) 106.1991 -DE/DX = 0.0 ! ! A22 A(9,14,15) 111.8272 -DE/DX = 0.0 ! ! A23 A(9,14,16) 110.5057 -DE/DX = 0.0 ! ! A24 A(9,14,18) 114.6696 -DE/DX = 0.0 ! ! A25 A(15,14,16) 109.3775 -DE/DX = 0.0 ! ! A26 A(16,14,18) 107.8631 -DE/DX = 0.0 ! ! A27 A(18,17,19) 109.7913 -DE/DX = 0.0 ! ! A28 A(14,18,17) 117.7757 -DE/DX = 0.0 ! ! A29 A(15,18,17) 150.0552 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.0401 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 179.8416 -DE/DX = 0.0 ! ! D3 D(10,1,3,4) -179.8697 -DE/DX = 0.0 ! ! D4 D(10,1,3,5) 0.0119 -DE/DX = 0.0 ! ! D5 D(2,1,10,9) -179.8338 -DE/DX = 0.0 ! ! D6 D(2,1,10,11) 1.2995 -DE/DX = 0.0 ! ! D7 D(3,1,10,9) -0.0042 -DE/DX = 0.0 ! ! D8 D(3,1,10,11) -178.8709 -DE/DX = 0.0 ! ! D9 D(1,3,5,6) -179.9543 -DE/DX = 0.0 ! ! D10 D(1,3,5,7) -0.1075 -DE/DX = 0.0 ! ! D11 D(4,3,5,6) -0.0726 -DE/DX = 0.0 ! ! D12 D(4,3,5,7) 179.7742 -DE/DX = 0.0 ! ! D13 D(3,5,7,8) -179.6725 -DE/DX = 0.0 ! ! D14 D(3,5,7,9) 0.197 -DE/DX = 0.0 ! ! D15 D(6,5,7,8) 0.1743 -DE/DX = 0.0 ! ! D16 D(6,5,7,9) -179.9562 -DE/DX = 0.0 ! ! D17 D(5,7,9,10) -0.1891 -DE/DX = 0.0 ! ! D18 D(5,7,9,14) -178.5784 -DE/DX = 0.0 ! ! D19 D(8,7,9,10) 179.6802 -DE/DX = 0.0 ! ! D20 D(8,7,9,14) 1.2909 -DE/DX = 0.0 ! ! D21 D(7,9,10,1) 0.0912 -DE/DX = 0.0 ! ! D22 D(7,9,10,11) 178.8975 -DE/DX = 0.0 ! ! D23 D(14,9,10,1) 178.3602 -DE/DX = 0.0 ! ! D24 D(14,9,10,11) -2.8335 -DE/DX = 0.0 ! ! D25 D(7,9,14,15) -52.4017 -DE/DX = 0.0 ! ! D26 D(7,9,14,16) 69.6975 -DE/DX = 0.0 ! ! D27 D(7,9,14,18) -168.1505 -DE/DX = 0.0 ! ! D28 D(10,9,14,15) 129.2839 -DE/DX = 0.0 ! ! D29 D(10,9,14,16) -108.6169 -DE/DX = 0.0 ! ! D30 D(10,9,14,18) 13.5351 -DE/DX = 0.0 ! ! D31 D(1,10,11,12) -35.2434 -DE/DX = 0.0 ! ! D32 D(1,10,11,13) 81.7408 -DE/DX = 0.0 ! ! D33 D(9,10,11,12) 145.9353 -DE/DX = 0.0 ! ! D34 D(9,10,11,13) -97.0805 -DE/DX = 0.0 ! ! D35 D(9,14,18,17) -48.6461 -DE/DX = 0.0 ! ! D36 D(16,14,18,17) 74.9293 -DE/DX = 0.0 ! ! D37 D(19,17,18,14) -50.6223 -DE/DX = 0.0 ! ! D38 D(19,17,18,15) -61.7717 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.526925 -1.418513 0.554397 2 1 0 1.369142 -2.427058 0.933216 3 6 0 2.772667 -1.064129 0.040932 4 1 0 3.581641 -1.792569 0.020347 5 6 0 2.982429 0.229716 -0.451085 6 1 0 3.953895 0.509981 -0.853608 7 6 0 1.941274 1.155513 -0.425995 8 1 0 2.106689 2.160113 -0.814785 9 6 0 0.680585 0.808447 0.091870 10 6 0 0.468351 -0.489241 0.586116 11 6 0 -0.828596 -0.930624 1.173060 12 1 0 -1.023911 -1.997422 0.945597 13 1 0 -0.782745 -0.853285 2.279014 14 6 0 -0.385776 1.869810 0.043256 15 1 0 -0.040992 2.822955 0.498308 16 1 0 -0.702947 2.055515 -1.006173 17 16 0 -2.257752 0.054220 0.615668 18 8 0 -1.554159 1.575777 0.808178 19 8 0 -2.457654 -0.222957 -0.807892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088835 0.000000 3 C 1.393237 2.150262 0.000000 4 H 2.155687 2.476097 1.088801 0.000000 5 C 2.417881 3.402562 1.400042 2.161236 0.000000 6 H 3.404666 4.301148 2.161787 2.490804 1.088263 7 C 2.785402 3.874223 2.415791 3.403118 1.393461 8 H 3.875223 4.964033 3.401694 4.300771 2.150728 9 C 2.426845 3.413278 2.808193 3.896990 2.434793 10 C 1.408947 2.164956 2.436718 3.422183 2.813055 11 C 2.483800 2.669625 3.777385 4.639169 4.302110 12 H 2.644794 2.431346 4.012912 4.702038 4.791829 13 H 2.937407 2.986395 4.206474 5.003169 4.775235 14 C 3.838327 4.725975 4.310890 5.399439 3.778768 15 H 4.522340 5.453462 4.820300 5.886848 4.094790 16 H 4.413227 5.305491 4.786282 5.849717 4.150140 17 S 4.061585 4.405898 5.185185 6.153336 5.350538 18 O 4.303865 4.958227 5.126324 6.192163 4.896760 19 O 4.377448 4.746987 5.365104 6.294660 5.470533 6 7 8 9 10 6 H 0.000000 7 C 2.156434 0.000000 8 H 2.477219 1.089836 0.000000 9 C 3.420170 1.406405 2.163977 0.000000 10 C 3.901316 2.428804 3.415517 1.404749 0.000000 11 C 5.390264 3.818524 4.703200 2.543810 1.490434 12 H 5.856855 4.540329 5.494061 3.392206 2.151902 13 H 5.840168 4.332738 5.196248 3.112280 2.136275 14 C 4.635326 2.479028 2.651961 1.505317 2.566973 15 H 4.810056 2.750286 2.603096 2.178096 3.352280 16 H 4.908984 2.852808 2.818089 2.162183 3.222283 17 S 6.399300 4.464272 5.052655 3.078481 2.779903 18 O 5.851163 3.730664 4.046884 2.469002 2.898993 19 O 6.453468 4.625645 5.149010 3.423728 3.252026 11 12 13 14 15 11 C 0.000000 12 H 1.108127 0.000000 13 H 1.109602 1.773474 0.000000 14 C 3.052044 4.022054 3.545622 0.000000 15 H 3.894221 4.939861 4.151608 1.111051 0.000000 16 H 3.698901 4.509847 4.388614 1.111929 1.814005 17 S 1.822934 2.416703 2.401235 2.669890 3.548759 18 O 2.634696 3.614941 2.942580 1.427123 1.985232 19 O 2.660600 2.877337 3.568140 3.065421 4.101706 16 17 18 19 16 H 0.000000 17 S 3.008815 0.000000 18 O 2.060724 1.687376 0.000000 19 O 2.882663 1.464005 2.581362 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 1.719020 -1.443684 0.126500 2 1 0 1.646096 -2.524742 0.233998 3 6 0 2.958178 -0.860323 -0.129011 4 1 0 3.846385 -1.483530 -0.219500 5 6 0 3.059584 0.528720 -0.271816 6 1 0 4.025657 0.987931 -0.472182 7 6 0 1.917992 1.319846 -0.159471 8 1 0 1.999914 2.400273 -0.276554 9 6 0 0.662759 0.741081 0.100137 10 6 0 0.559149 -0.652448 0.243876 11 6 0 -0.727476 -1.342627 0.543282 12 1 0 -0.770536 -2.333007 0.048064 13 1 0 -0.800838 -1.538011 1.633080 14 6 0 -0.512630 1.678909 0.170274 15 1 0 -0.330854 2.516968 0.876707 16 1 0 -0.744307 2.089075 -0.836938 17 16 0 -2.201794 -0.385748 0.059695 18 8 0 -1.707449 1.098510 0.692023 19 8 0 -2.225333 -0.318489 -1.402575 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1490484 0.7369161 0.6155903 ********************************************************************** 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 -- -1.16462 -1.10357 -1.06583 -1.00318 -0.98078 Alpha occ. eigenvalues -- -0.92041 -0.86107 -0.81015 -0.78518 -0.70605 Alpha occ. eigenvalues -- -0.64943 -0.61641 -0.59020 -0.58771 -0.57236 Alpha occ. eigenvalues -- -0.54547 -0.53535 -0.52653 -0.51515 -0.48779 Alpha occ. eigenvalues -- -0.47460 -0.46802 -0.45091 -0.44571 -0.40967 Alpha occ. eigenvalues -- -0.39667 -0.35902 -0.34801 -0.32890 Alpha virt. eigenvalues -- 0.00406 0.00550 0.01027 0.02675 0.04944 Alpha virt. eigenvalues -- 0.09008 0.11162 0.12330 0.13721 0.16166 Alpha virt. eigenvalues -- 0.17055 0.17444 0.17826 0.18008 0.18555 Alpha virt. eigenvalues -- 0.19297 0.20043 0.20221 0.20676 0.20926 Alpha virt. eigenvalues -- 0.21085 0.21693 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22873 0.23397 0.26674 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.201229 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.847932 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.119045 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.854403 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.158018 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850820 7 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.142143 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.852360 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.092833 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.896951 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.606960 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.807118 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 0.805154 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.019455 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.844778 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.852876 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.784109 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.572203 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 H 0.000000 3 C 0.000000 4 H 0.000000 5 C 0.000000 6 H 0.000000 7 C 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.691614 Mulliken charges: 1 1 C -0.201229 2 H 0.152068 3 C -0.119045 4 H 0.145597 5 C -0.158018 6 H 0.149180 7 C -0.142143 8 H 0.147640 9 C -0.092833 10 C 0.103049 11 C -0.606960 12 H 0.192882 13 H 0.194846 14 C -0.019455 15 H 0.155222 16 H 0.147124 17 S 1.215891 18 O -0.572203 19 O -0.691614 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.049161 3 C 0.026552 5 C -0.008837 7 C 0.005497 9 C -0.092833 10 C 0.103049 11 C -0.219232 14 C 0.282890 17 S 1.215891 18 O -0.572203 19 O -0.691614 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4424 Y= -0.9251 Z= 2.6649 Tot= 3.1683 N-N= 3.431241906831D+02 E-N=-6.145791329162D+02 KE=-3.440780202107D+01 1|1| IMPERIAL COLLEGE-CHWS-281|FOpt|RPM6|ZDO|C8H8O2S1|FHT14|13-Feb-201 8|0||# opt=calcfc freq pm6 geom=connectivity integral=grid=ultrafine|| rotatedA_productopt||0,1|C,1.5269246262,-1.4185132425,0.5543967063|H,1 .3691423391,-2.4270578518,0.9332157531|C,2.7726673166,-1.0641291343,0. 0409323553|H,3.5816409142,-1.7925694036,0.020346605|C,2.9824294965,0.2 297161015,-0.451084664|H,3.9538945151,0.5099806499,-0.8536077243|C,1.9 412740212,1.1555130367,-0.4259946188|H,2.1066892684,2.1601132916,-0.81 47853609|C,0.6805849329,0.8084474486,0.0918697727|C,0.4683508932,-0.48 92414216,0.5861159642|C,-0.8285964034,-0.9306235707,1.1730603085|H,-1. 0239111351,-1.9974220668,0.945596921|H,-0.782745072,-0.8532848238,2.27 90137809|C,-0.3857764992,1.8698095812,0.0432564056|H,-0.0409916289,2.8 229545645,0.4983084718|H,-0.7029466228,2.0555146538,-1.0061733156|S,-2 .2577516691,0.0542203652,0.6156679198|O,-1.5541591445,1.5757767308,0.8 081782777|O,-2.4576541483,-0.2229570288,-0.8078922783||Version=EM64W-G 09RevD.01|State=1-A|HF=-0.0780082|RMSD=3.052e-009|RMSF=1.363e-005|Dipo le=0.6582948,-0.1715335,1.0444936|PG=C01 [X(C8H8O2S1)]||@ A SLIP OF THE FOOT YOU MAY SOON RECOVER, BUT A SLIP OF THE TONGUE YOU MAY NEVER GET OVER. -- BEN FRANKLIN Job cpu time: 0 days 0 hours 2 minutes 20.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 13 16:15:33 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\rotatedA_productopt.chk" ------------------- rotatedA_productopt ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.5269246262,-1.4185132425,0.5543967063 H,0,1.3691423391,-2.4270578518,0.9332157531 C,0,2.7726673166,-1.0641291343,0.0409323553 H,0,3.5816409142,-1.7925694036,0.020346605 C,0,2.9824294965,0.2297161015,-0.451084664 H,0,3.9538945151,0.5099806499,-0.8536077243 C,0,1.9412740212,1.1555130367,-0.4259946188 H,0,2.1066892684,2.1601132916,-0.8147853609 C,0,0.6805849329,0.8084474486,0.0918697727 C,0,0.4683508932,-0.4892414216,0.5861159642 C,0,-0.8285964034,-0.9306235707,1.1730603085 H,0,-1.0239111351,-1.9974220668,0.945596921 H,0,-0.782745072,-0.8532848238,2.2790137809 C,0,-0.3857764992,1.8698095812,0.0432564056 H,0,-0.0409916289,2.8229545645,0.4983084718 H,0,-0.7029466228,2.0555146538,-1.0061733156 S,0,-2.2577516691,0.0542203652,0.6156679198 O,0,-1.5541591445,1.5757767308,0.8081782777 O,0,-2.4576541483,-0.2229570288,-0.8078922783 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0888 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3932 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.4089 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0888 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.4 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0883 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.3935 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0898 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.4064 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.4047 calculate D2E/DX2 analytically ! ! R11 R(9,14) 1.5053 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.4904 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.1081 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.1096 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.1111 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.1119 calculate D2E/DX2 analytically ! ! R17 R(14,18) 1.4271 calculate D2E/DX2 analytically ! ! R18 R(15,18) 1.9852 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.6874 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.464 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.5638 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 119.6176 calculate D2E/DX2 analytically ! ! A3 A(3,1,10) 120.8183 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 120.0749 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 119.9039 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 120.0211 calculate D2E/DX2 analytically ! ! A7 A(3,5,6) 120.1146 calculate D2E/DX2 analytically ! ! A8 A(3,5,7) 119.7171 calculate D2E/DX2 analytically ! ! A9 A(6,5,7) 120.1682 calculate D2E/DX2 analytically ! ! A10 A(5,7,8) 119.5114 calculate D2E/DX2 analytically ! ! A11 A(5,7,9) 120.8261 calculate D2E/DX2 analytically ! ! A12 A(8,7,9) 119.6624 calculate D2E/DX2 analytically ! ! A13 A(7,9,10) 119.5347 calculate D2E/DX2 analytically ! ! A14 A(7,9,14) 116.6869 calculate D2E/DX2 analytically ! ! A15 A(10,9,14) 123.7572 calculate D2E/DX2 analytically ! ! A16 A(1,10,9) 119.1995 calculate D2E/DX2 analytically ! ! A17 A(1,10,11) 117.8612 calculate D2E/DX2 analytically ! ! A18 A(9,10,11) 122.9291 calculate D2E/DX2 analytically ! ! A19 A(10,11,12) 110.9552 calculate D2E/DX2 analytically ! ! A20 A(10,11,13) 109.6281 calculate D2E/DX2 analytically ! ! A21 A(12,11,13) 106.1991 calculate D2E/DX2 analytically ! ! A22 A(9,14,15) 111.8272 calculate D2E/DX2 analytically ! ! A23 A(9,14,16) 110.5057 calculate D2E/DX2 analytically ! ! A24 A(9,14,18) 114.6696 calculate D2E/DX2 analytically ! ! A25 A(15,14,16) 109.3775 calculate D2E/DX2 analytically ! ! A26 A(16,14,18) 107.8631 calculate D2E/DX2 analytically ! ! A27 A(18,17,19) 109.7913 calculate D2E/DX2 analytically ! ! A28 A(14,18,17) 117.7757 calculate D2E/DX2 analytically ! ! A29 A(15,18,17) 150.0552 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.0401 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 179.8416 calculate D2E/DX2 analytically ! ! D3 D(10,1,3,4) -179.8697 calculate D2E/DX2 analytically ! ! D4 D(10,1,3,5) 0.0119 calculate D2E/DX2 analytically ! ! D5 D(2,1,10,9) -179.8338 calculate D2E/DX2 analytically ! ! D6 D(2,1,10,11) 1.2995 calculate D2E/DX2 analytically ! ! D7 D(3,1,10,9) -0.0042 calculate D2E/DX2 analytically ! ! D8 D(3,1,10,11) -178.8709 calculate D2E/DX2 analytically ! ! D9 D(1,3,5,6) -179.9543 calculate D2E/DX2 analytically ! ! D10 D(1,3,5,7) -0.1075 calculate D2E/DX2 analytically ! ! D11 D(4,3,5,6) -0.0726 calculate D2E/DX2 analytically ! ! D12 D(4,3,5,7) 179.7742 calculate D2E/DX2 analytically ! ! D13 D(3,5,7,8) -179.6725 calculate D2E/DX2 analytically ! ! D14 D(3,5,7,9) 0.197 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,8) 0.1743 calculate D2E/DX2 analytically ! ! D16 D(6,5,7,9) -179.9562 calculate D2E/DX2 analytically ! ! D17 D(5,7,9,10) -0.1891 calculate D2E/DX2 analytically ! ! D18 D(5,7,9,14) -178.5784 calculate D2E/DX2 analytically ! ! D19 D(8,7,9,10) 179.6802 calculate D2E/DX2 analytically ! ! D20 D(8,7,9,14) 1.2909 calculate D2E/DX2 analytically ! ! D21 D(7,9,10,1) 0.0912 calculate D2E/DX2 analytically ! ! D22 D(7,9,10,11) 178.8975 calculate D2E/DX2 analytically ! ! D23 D(14,9,10,1) 178.3602 calculate D2E/DX2 analytically ! ! D24 D(14,9,10,11) -2.8335 calculate D2E/DX2 analytically ! ! D25 D(7,9,14,15) -52.4017 calculate D2E/DX2 analytically ! ! D26 D(7,9,14,16) 69.6975 calculate D2E/DX2 analytically ! ! D27 D(7,9,14,18) -168.1505 calculate D2E/DX2 analytically ! ! D28 D(10,9,14,15) 129.2839 calculate D2E/DX2 analytically ! ! D29 D(10,9,14,16) -108.6169 calculate D2E/DX2 analytically ! ! D30 D(10,9,14,18) 13.5351 calculate D2E/DX2 analytically ! ! D31 D(1,10,11,12) -35.2434 calculate D2E/DX2 analytically ! ! D32 D(1,10,11,13) 81.7408 calculate D2E/DX2 analytically ! ! D33 D(9,10,11,12) 145.9353 calculate D2E/DX2 analytically ! ! D34 D(9,10,11,13) -97.0805 calculate D2E/DX2 analytically ! ! D35 D(9,14,18,17) -48.6461 calculate D2E/DX2 analytically ! ! D36 D(16,14,18,17) 74.9293 calculate D2E/DX2 analytically ! ! D37 D(19,17,18,14) -50.6223 calculate D2E/DX2 analytically ! ! D38 D(19,17,18,15) -61.7717 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.526925 -1.418513 0.554397 2 1 0 1.369142 -2.427058 0.933216 3 6 0 2.772667 -1.064129 0.040932 4 1 0 3.581641 -1.792569 0.020347 5 6 0 2.982429 0.229716 -0.451085 6 1 0 3.953895 0.509981 -0.853608 7 6 0 1.941274 1.155513 -0.425995 8 1 0 2.106689 2.160113 -0.814785 9 6 0 0.680585 0.808447 0.091870 10 6 0 0.468351 -0.489241 0.586116 11 6 0 -0.828596 -0.930624 1.173060 12 1 0 -1.023911 -1.997422 0.945597 13 1 0 -0.782745 -0.853285 2.279014 14 6 0 -0.385776 1.869810 0.043256 15 1 0 -0.040992 2.822955 0.498308 16 1 0 -0.702947 2.055515 -1.006173 17 16 0 -2.257752 0.054220 0.615668 18 8 0 -1.554159 1.575777 0.808178 19 8 0 -2.457654 -0.222957 -0.807892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088835 0.000000 3 C 1.393237 2.150262 0.000000 4 H 2.155687 2.476097 1.088801 0.000000 5 C 2.417881 3.402562 1.400042 2.161236 0.000000 6 H 3.404666 4.301148 2.161787 2.490804 1.088263 7 C 2.785402 3.874223 2.415791 3.403118 1.393461 8 H 3.875223 4.964033 3.401694 4.300771 2.150728 9 C 2.426845 3.413278 2.808193 3.896990 2.434793 10 C 1.408947 2.164956 2.436718 3.422183 2.813055 11 C 2.483800 2.669625 3.777385 4.639169 4.302110 12 H 2.644794 2.431346 4.012912 4.702038 4.791829 13 H 2.937407 2.986395 4.206474 5.003169 4.775235 14 C 3.838327 4.725975 4.310890 5.399439 3.778768 15 H 4.522340 5.453462 4.820300 5.886848 4.094790 16 H 4.413227 5.305491 4.786282 5.849717 4.150140 17 S 4.061585 4.405898 5.185185 6.153336 5.350538 18 O 4.303865 4.958227 5.126324 6.192163 4.896760 19 O 4.377448 4.746987 5.365104 6.294660 5.470533 6 7 8 9 10 6 H 0.000000 7 C 2.156434 0.000000 8 H 2.477219 1.089836 0.000000 9 C 3.420170 1.406405 2.163977 0.000000 10 C 3.901316 2.428804 3.415517 1.404749 0.000000 11 C 5.390264 3.818524 4.703200 2.543810 1.490434 12 H 5.856855 4.540329 5.494061 3.392206 2.151902 13 H 5.840168 4.332738 5.196248 3.112280 2.136275 14 C 4.635326 2.479028 2.651961 1.505317 2.566973 15 H 4.810056 2.750286 2.603096 2.178096 3.352280 16 H 4.908984 2.852808 2.818089 2.162183 3.222283 17 S 6.399300 4.464272 5.052655 3.078481 2.779903 18 O 5.851163 3.730664 4.046884 2.469002 2.898993 19 O 6.453468 4.625645 5.149010 3.423728 3.252026 11 12 13 14 15 11 C 0.000000 12 H 1.108127 0.000000 13 H 1.109602 1.773474 0.000000 14 C 3.052044 4.022054 3.545622 0.000000 15 H 3.894221 4.939861 4.151608 1.111051 0.000000 16 H 3.698901 4.509847 4.388614 1.111929 1.814005 17 S 1.822934 2.416703 2.401235 2.669890 3.548759 18 O 2.634696 3.614941 2.942580 1.427123 1.985232 19 O 2.660600 2.877337 3.568140 3.065421 4.101706 16 17 18 19 16 H 0.000000 17 S 3.008815 0.000000 18 O 2.060724 1.687376 0.000000 19 O 2.882663 1.464005 2.581362 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 1.719020 -1.443684 0.126500 2 1 0 1.646096 -2.524742 0.233998 3 6 0 2.958178 -0.860323 -0.129011 4 1 0 3.846385 -1.483530 -0.219500 5 6 0 3.059584 0.528720 -0.271816 6 1 0 4.025657 0.987931 -0.472182 7 6 0 1.917992 1.319846 -0.159471 8 1 0 1.999914 2.400273 -0.276554 9 6 0 0.662759 0.741081 0.100137 10 6 0 0.559149 -0.652448 0.243876 11 6 0 -0.727476 -1.342627 0.543282 12 1 0 -0.770536 -2.333007 0.048064 13 1 0 -0.800838 -1.538011 1.633080 14 6 0 -0.512630 1.678909 0.170274 15 1 0 -0.330854 2.516968 0.876707 16 1 0 -0.744307 2.089075 -0.836938 17 16 0 -2.201794 -0.385748 0.059695 18 8 0 -1.707449 1.098510 0.692023 19 8 0 -2.225333 -0.318489 -1.402575 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1490484 0.7369161 0.6155903 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 343.1241906831 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\fht14\Labs\Year3\Transition States\Method3\rotatedA_productopt.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) = -0.780082393641E-01 A.U. after 2 cycles NFock= 1 Conv=0.44D-09 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.54D-01 Max=2.86D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.89D-02 Max=3.80D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.11D-02 Max=1.09D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.41D-03 Max=2.38D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.09D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.52D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.11D-05 Max=2.31D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.27D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.35D-06 Max=1.52D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=3.01D-07 Max=3.56D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.01D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.54D-08 Max=2.08D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.25D-09 Max=4.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 90.82 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 -- -1.16462 -1.10357 -1.06583 -1.00318 -0.98078 Alpha occ. eigenvalues -- -0.92041 -0.86107 -0.81015 -0.78518 -0.70605 Alpha occ. eigenvalues -- -0.64943 -0.61641 -0.59020 -0.58771 -0.57236 Alpha occ. eigenvalues -- -0.54547 -0.53535 -0.52653 -0.51515 -0.48779 Alpha occ. eigenvalues -- -0.47460 -0.46802 -0.45091 -0.44571 -0.40967 Alpha occ. eigenvalues -- -0.39667 -0.35902 -0.34801 -0.32890 Alpha virt. eigenvalues -- 0.00406 0.00550 0.01027 0.02675 0.04944 Alpha virt. eigenvalues -- 0.09008 0.11162 0.12330 0.13721 0.16166 Alpha virt. eigenvalues -- 0.17055 0.17444 0.17826 0.18008 0.18555 Alpha virt. eigenvalues -- 0.19297 0.20043 0.20221 0.20676 0.20926 Alpha virt. eigenvalues -- 0.21085 0.21693 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22873 0.23397 0.26674 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.201229 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.847932 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.119045 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.854403 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.158018 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850820 7 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.142143 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.852360 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.092833 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.896951 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.606960 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.807118 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 0.805154 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.019455 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.844778 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.852876 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.784109 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.572203 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 H 0.000000 3 C 0.000000 4 H 0.000000 5 C 0.000000 6 H 0.000000 7 C 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.691614 Mulliken charges: 1 1 C -0.201229 2 H 0.152068 3 C -0.119045 4 H 0.145597 5 C -0.158018 6 H 0.149180 7 C -0.142143 8 H 0.147640 9 C -0.092833 10 C 0.103049 11 C -0.606960 12 H 0.192882 13 H 0.194846 14 C -0.019455 15 H 0.155222 16 H 0.147124 17 S 1.215891 18 O -0.572203 19 O -0.691614 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.049161 3 C 0.026552 5 C -0.008837 7 C 0.005497 9 C -0.092833 10 C 0.103049 11 C -0.219232 14 C 0.282890 17 S 1.215891 18 O -0.572203 19 O -0.691614 APT charges: 1 1 C -0.242676 2 H 0.178501 3 C -0.133499 4 H 0.180701 5 C -0.241847 6 H 0.188372 7 C -0.124379 8 H 0.170477 9 C -0.109907 10 C 0.192368 11 C -0.813834 12 H 0.217871 13 H 0.200780 14 C 0.083947 15 H 0.131761 16 H 0.113383 17 S 1.564269 18 O -0.781094 19 O -0.775183 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.064175 3 C 0.047202 5 C -0.053474 7 C 0.046098 9 C -0.109907 10 C 0.192368 11 C -0.395183 14 C 0.329091 17 S 1.564269 18 O -0.781094 19 O -0.775183 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4424 Y= -0.9251 Z= 2.6649 Tot= 3.1683 N-N= 3.431241906831D+02 E-N=-6.145791329236D+02 KE=-3.440780202061D+01 Exact polarizability: 119.847 -0.598 102.523 -1.167 -0.675 50.086 Approx polarizability: 87.925 0.838 93.845 -2.985 -0.607 44.289 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 --- -0.5725 -0.2304 -0.1004 0.7588 1.0492 1.6732 Low frequencies --- 28.0019 97.3157 141.4527 Diagonal vibrational polarizability: 184.0833310 48.7030767 58.4904409 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 -- 28.0017 97.3157 141.4527 Red. masses -- 4.1191 5.3580 2.9728 Frc consts -- 0.0019 0.0299 0.0350 IR Inten -- 5.7056 9.0620 11.4102 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 0.02 0.04 0.01 0.22 0.04 0.02 0.11 2 1 0.06 0.01 0.02 0.09 0.02 0.41 0.05 0.03 0.21 3 6 0.07 0.03 0.13 0.01 0.02 0.14 0.04 0.00 0.07 4 1 0.09 0.04 0.22 0.05 0.05 0.29 0.05 0.01 0.14 5 6 0.06 0.03 0.14 -0.06 0.00 -0.14 0.02 -0.01 -0.09 6 1 0.07 0.04 0.22 -0.09 0.00 -0.27 0.00 -0.02 -0.19 7 6 0.04 0.01 0.03 -0.09 -0.03 -0.24 0.02 -0.01 -0.09 8 1 0.03 0.01 0.03 -0.14 -0.05 -0.42 0.01 -0.02 -0.18 9 6 0.02 -0.01 -0.09 -0.05 -0.04 -0.08 0.03 0.01 0.02 10 6 0.03 -0.01 -0.09 -0.01 -0.03 0.05 0.03 0.01 0.03 11 6 0.02 -0.06 -0.21 -0.01 -0.07 -0.06 0.01 -0.01 -0.11 12 1 0.01 0.05 -0.43 0.02 -0.02 -0.16 0.03 0.06 -0.25 13 1 0.07 -0.31 -0.25 -0.07 -0.17 -0.08 -0.04 -0.16 -0.14 14 6 0.00 -0.04 -0.19 -0.06 -0.05 0.01 0.08 0.05 0.22 15 1 0.01 0.11 -0.37 0.00 -0.03 -0.04 0.10 -0.19 0.50 16 1 -0.09 -0.24 -0.26 -0.20 -0.10 0.02 0.17 0.39 0.34 17 16 -0.03 0.00 0.08 0.01 -0.02 -0.03 -0.01 0.02 -0.03 18 8 0.08 -0.01 0.02 0.03 -0.10 0.19 -0.02 0.01 -0.06 19 8 -0.25 0.06 0.08 0.14 0.29 -0.03 -0.18 -0.11 -0.03 4 5 6 A A A Frequencies -- 225.4746 254.8480 294.4719 Red. masses -- 3.1013 3.3818 7.3253 Frc consts -- 0.0929 0.1294 0.3743 IR Inten -- 5.3612 3.3178 19.5693 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 -0.16 0.03 0.01 0.00 -0.16 0.08 0.05 2 1 -0.07 -0.03 -0.28 0.02 0.01 0.00 -0.27 0.09 0.12 3 6 0.01 0.01 0.16 0.04 0.00 0.00 -0.11 -0.06 0.00 4 1 0.05 0.03 0.38 0.04 -0.02 0.00 -0.19 -0.16 -0.01 5 6 0.02 0.01 0.15 0.06 -0.01 0.01 0.02 -0.07 -0.02 6 1 0.06 0.02 0.38 0.07 -0.01 0.03 0.07 -0.19 -0.06 7 6 -0.03 -0.01 -0.16 0.06 0.01 -0.01 0.12 0.07 0.01 8 1 -0.04 -0.03 -0.28 0.07 0.01 -0.02 0.24 0.06 0.05 9 6 -0.04 -0.01 -0.18 0.06 0.02 0.00 0.06 0.19 -0.02 10 6 -0.03 -0.01 -0.18 0.05 0.02 0.02 -0.08 0.19 -0.01 11 6 0.00 0.03 0.04 0.02 0.12 0.16 -0.04 0.08 -0.09 12 1 -0.07 -0.05 0.22 0.05 -0.08 0.61 0.06 0.11 -0.17 13 1 0.11 0.22 0.09 -0.03 0.61 0.26 -0.04 -0.01 -0.10 14 6 0.01 0.03 0.08 0.00 -0.06 0.01 -0.03 0.07 -0.02 15 1 0.11 -0.15 0.27 -0.04 -0.05 0.02 -0.09 0.23 -0.21 16 1 -0.05 0.27 0.20 -0.03 -0.06 0.02 -0.29 -0.16 -0.05 17 16 0.00 0.01 0.02 -0.04 -0.07 -0.08 -0.03 0.03 -0.07 18 8 0.01 -0.01 0.05 0.03 -0.11 0.03 0.23 -0.18 0.32 19 8 0.06 -0.05 0.02 -0.22 0.13 -0.06 0.03 -0.28 -0.09 7 8 9 A A A Frequencies -- 338.9821 393.0208 410.1077 Red. masses -- 5.8883 9.0074 2.4849 Frc consts -- 0.3987 0.8198 0.2462 IR Inten -- 20.3681 26.2789 12.1438 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.05 -0.01 -0.13 -0.05 0.00 0.02 0.00 0.16 2 1 0.32 -0.06 -0.03 -0.10 -0.06 -0.08 0.09 0.04 0.55 3 6 0.09 0.14 -0.02 -0.19 0.04 -0.02 -0.02 0.00 -0.06 4 1 0.16 0.24 -0.04 -0.17 0.08 -0.13 -0.02 0.00 -0.12 5 6 -0.02 0.14 -0.01 -0.20 0.05 0.11 -0.03 0.00 -0.03 6 1 -0.08 0.26 -0.02 -0.18 0.07 0.24 -0.03 0.01 -0.05 7 6 -0.11 -0.02 0.02 -0.20 0.03 -0.02 0.00 0.01 0.15 8 1 -0.28 -0.01 0.05 -0.25 0.03 -0.10 0.06 0.05 0.54 9 6 -0.01 -0.21 0.03 -0.12 -0.04 0.00 -0.05 -0.03 -0.20 10 6 0.03 -0.22 0.02 -0.09 -0.05 0.13 -0.03 -0.03 -0.18 11 6 -0.10 0.00 0.05 0.02 -0.20 0.10 0.00 0.00 0.00 12 1 -0.26 -0.04 0.18 0.07 -0.24 0.19 -0.06 -0.08 0.18 13 1 -0.18 0.19 0.08 -0.12 -0.14 0.10 0.11 0.19 0.05 14 6 0.07 -0.13 -0.01 0.09 0.17 -0.05 0.01 0.03 0.00 15 1 0.20 -0.02 -0.18 0.16 0.14 -0.03 0.12 -0.14 0.17 16 1 0.04 -0.26 -0.07 0.09 0.24 -0.01 -0.05 0.26 0.12 17 16 -0.07 0.19 -0.06 0.31 -0.01 -0.07 0.01 0.00 0.01 18 8 0.10 0.02 0.16 0.25 0.01 -0.01 0.02 0.00 0.00 19 8 -0.02 -0.16 -0.08 -0.22 0.02 -0.04 0.01 0.00 0.01 10 11 12 A A A Frequencies -- 437.0591 454.8103 568.7219 Red. masses -- 6.2469 2.7009 6.2531 Frc consts -- 0.7031 0.3292 1.1916 IR Inten -- 21.7234 1.4289 1.5864 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.10 0.03 -0.06 -0.01 -0.08 0.03 0.31 -0.07 2 1 0.02 0.09 0.02 -0.04 -0.02 -0.19 0.05 0.28 -0.11 3 6 -0.11 0.14 -0.08 -0.02 0.05 0.19 0.22 0.02 0.00 4 1 -0.17 0.06 -0.25 0.04 0.08 0.57 0.09 -0.17 0.13 5 6 0.10 0.14 0.07 -0.05 0.02 -0.19 0.25 -0.03 -0.08 6 1 0.15 0.09 0.24 -0.10 -0.04 -0.56 0.14 0.14 -0.14 7 6 0.07 0.07 -0.06 0.01 0.04 0.09 0.04 -0.29 0.06 8 1 -0.05 0.07 -0.12 0.00 0.06 0.23 0.06 -0.26 0.17 9 6 0.11 -0.05 -0.06 0.04 0.00 0.12 -0.14 0.01 -0.03 10 6 -0.14 -0.02 0.12 -0.06 -0.02 -0.12 -0.18 0.00 0.05 11 6 -0.16 -0.11 0.05 -0.03 -0.03 0.00 -0.10 -0.21 0.10 12 1 -0.08 -0.04 -0.09 -0.07 -0.10 0.16 -0.06 -0.21 0.12 13 1 -0.19 -0.27 0.01 0.06 0.13 0.04 -0.16 -0.22 0.09 14 6 0.21 -0.03 -0.02 0.06 0.01 0.00 -0.08 0.16 -0.02 15 1 0.16 -0.22 0.25 -0.02 0.08 -0.07 -0.02 0.15 -0.03 16 1 0.28 0.24 0.08 0.14 -0.09 -0.07 -0.14 0.18 0.01 17 16 -0.16 -0.06 0.04 0.00 -0.02 0.01 0.01 -0.01 -0.03 18 8 0.22 -0.13 -0.17 0.07 -0.01 -0.05 -0.01 0.06 0.06 19 8 0.09 0.07 0.04 0.01 0.01 0.02 -0.03 0.00 -0.03 13 14 15 A A A Frequencies -- 613.8535 639.2487 663.2123 Red. masses -- 6.2051 3.4215 5.8273 Frc consts -- 1.3776 0.8238 1.5102 IR Inten -- 36.0277 26.2408 68.2578 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.04 -0.05 0.03 0.01 0.08 -0.02 0.10 0.06 2 1 0.02 -0.05 -0.24 0.09 0.04 0.36 0.01 0.12 0.34 3 6 0.20 -0.12 0.01 0.02 -0.01 -0.08 0.02 0.00 -0.06 4 1 0.28 0.02 -0.01 0.00 -0.01 -0.22 -0.05 -0.09 -0.12 5 6 -0.19 -0.10 0.02 -0.01 0.00 0.08 0.05 -0.02 0.05 6 1 -0.30 0.09 -0.10 -0.02 0.06 0.20 0.04 0.04 0.13 7 6 -0.18 -0.07 0.07 -0.06 -0.05 -0.07 -0.02 -0.07 -0.05 8 1 -0.07 -0.08 0.04 -0.10 -0.07 -0.39 -0.05 -0.09 -0.32 9 6 -0.17 0.06 0.02 0.00 0.02 0.22 -0.01 0.04 0.19 10 6 0.14 0.03 0.09 -0.03 -0.03 -0.19 -0.08 0.00 -0.19 11 6 0.08 0.08 -0.01 -0.03 0.00 -0.10 -0.01 -0.03 -0.02 12 1 0.12 0.12 -0.07 -0.06 -0.15 0.23 -0.17 -0.10 0.20 13 1 0.05 0.06 -0.02 0.11 0.34 0.00 0.12 0.21 0.04 14 6 -0.03 0.24 -0.07 0.06 0.12 0.04 -0.08 -0.08 0.03 15 1 -0.13 0.07 0.18 0.00 0.32 -0.19 -0.46 -0.01 0.02 16 1 -0.03 0.48 0.05 0.19 -0.14 -0.10 -0.03 -0.23 -0.06 17 16 -0.13 0.02 0.02 -0.05 -0.10 -0.01 0.09 0.18 0.05 18 8 0.21 -0.17 -0.10 0.07 0.14 0.04 -0.03 -0.32 -0.17 19 8 0.05 0.02 0.02 0.02 -0.01 0.00 0.00 0.01 0.05 16 17 18 A A A Frequencies -- 746.9631 792.7587 828.0799 Red. masses -- 4.9296 1.2674 4.6012 Frc consts -- 1.6205 0.4693 1.8589 IR Inten -- 22.7448 47.8161 13.0679 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 0.01 0.00 0.02 -0.05 0.02 0.28 -0.01 2 1 -0.03 0.03 -0.27 0.05 0.06 0.39 -0.22 0.27 -0.09 3 6 0.00 0.06 0.02 0.01 -0.02 -0.06 0.19 -0.15 0.01 4 1 -0.07 -0.02 -0.15 0.11 0.04 0.52 0.11 -0.16 -0.28 5 6 0.06 0.03 -0.01 -0.03 -0.01 -0.05 -0.23 -0.11 0.08 6 1 -0.03 0.13 -0.18 0.05 0.07 0.53 -0.31 -0.02 -0.25 7 6 -0.06 -0.16 0.05 -0.03 -0.02 -0.04 -0.06 0.12 0.02 8 1 -0.17 -0.15 -0.03 0.03 0.02 0.36 -0.01 0.08 -0.17 9 6 -0.06 -0.08 -0.02 0.00 -0.01 0.02 0.03 -0.02 -0.03 10 6 -0.03 -0.01 0.08 -0.01 0.01 0.01 -0.10 0.10 -0.04 11 6 -0.21 0.38 -0.19 -0.02 0.06 0.04 -0.03 0.00 0.05 12 1 -0.22 0.32 -0.15 -0.01 0.15 -0.17 0.02 0.04 -0.07 13 1 -0.31 0.39 -0.14 -0.04 -0.16 -0.01 0.03 -0.14 0.02 14 6 0.01 -0.06 -0.02 0.02 -0.02 0.03 0.12 -0.24 0.03 15 1 0.11 -0.15 0.08 -0.03 0.06 -0.06 0.26 -0.22 -0.01 16 1 0.02 0.06 0.03 0.07 -0.13 -0.04 0.18 -0.24 -0.01 17 16 0.12 -0.08 0.04 0.01 -0.01 0.00 0.02 -0.01 -0.01 18 8 0.03 -0.03 -0.02 0.01 0.00 -0.01 0.02 0.06 0.00 19 8 0.02 -0.01 0.06 0.00 0.00 -0.01 -0.01 0.00 -0.01 19 20 21 A A A Frequencies -- 854.8486 873.4729 897.5128 Red. masses -- 1.9676 2.7179 1.4065 Frc consts -- 0.8471 1.2218 0.6676 IR Inten -- 41.3137 16.6266 10.1570 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.02 -0.06 0.09 0.04 0.02 -0.01 0.09 2 1 0.00 0.02 0.20 -0.19 0.07 -0.25 -0.06 -0.06 -0.51 3 6 -0.06 0.04 0.02 -0.10 0.03 0.01 0.02 0.01 0.06 4 1 -0.10 -0.01 -0.11 -0.16 -0.07 0.05 -0.05 -0.02 -0.43 5 6 0.05 0.04 0.04 0.01 0.02 -0.04 0.00 0.00 -0.03 6 1 -0.03 0.03 -0.31 0.03 0.08 0.26 0.03 0.02 0.18 7 6 -0.02 -0.10 0.05 -0.06 -0.15 -0.02 -0.02 -0.01 -0.09 8 1 -0.15 -0.12 -0.26 -0.11 -0.10 0.31 0.09 0.05 0.53 9 6 -0.04 -0.03 0.02 -0.06 -0.05 0.01 0.00 0.00 0.00 10 6 0.00 0.02 -0.09 0.02 0.09 0.05 -0.01 -0.01 -0.05 11 6 0.10 0.10 0.15 0.22 -0.03 -0.11 -0.02 0.02 0.05 12 1 0.02 0.33 -0.40 0.43 -0.16 0.22 -0.12 0.10 -0.11 13 1 0.38 -0.47 0.03 0.22 0.38 -0.02 0.12 -0.18 0.02 14 6 0.02 -0.02 -0.01 0.06 -0.11 0.00 0.01 0.03 0.06 15 1 0.05 -0.04 0.01 0.16 -0.12 0.01 -0.11 0.19 -0.12 16 1 0.04 0.00 0.00 0.12 -0.08 -0.01 0.04 -0.19 -0.05 17 16 -0.02 -0.01 -0.01 -0.04 0.03 0.00 0.00 -0.01 0.00 18 8 0.03 0.00 0.00 0.02 0.03 0.00 0.00 -0.01 -0.02 19 8 -0.02 0.01 -0.05 0.01 0.00 0.01 -0.01 0.00 -0.02 22 23 24 A A A Frequencies -- 943.8707 971.1810 984.4318 Red. masses -- 1.6087 1.7348 1.7163 Frc consts -- 0.8444 0.9641 0.9800 IR Inten -- 2.2891 8.7379 0.4731 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.10 0.01 0.01 0.09 0.01 0.01 0.07 2 1 -0.08 -0.04 -0.47 -0.06 -0.04 -0.41 -0.04 -0.02 -0.25 3 6 0.00 -0.01 -0.04 -0.02 0.00 -0.10 -0.02 -0.01 -0.13 4 1 0.04 0.01 0.19 0.08 0.05 0.47 0.09 0.04 0.52 5 6 -0.02 -0.01 -0.09 0.00 0.00 0.00 0.02 0.01 0.15 6 1 0.09 0.03 0.50 -0.02 0.02 -0.01 -0.09 -0.06 -0.58 7 6 0.02 0.02 0.05 0.00 0.00 0.10 -0.01 0.00 -0.11 8 1 -0.03 -0.01 -0.29 -0.08 -0.05 -0.43 0.08 0.05 0.43 9 6 0.02 0.01 0.08 -0.02 -0.01 -0.12 0.01 0.00 0.06 10 6 -0.01 -0.01 -0.06 0.00 0.00 0.00 0.00 0.00 -0.02 11 6 -0.02 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.15 0.04 -0.05 -0.01 0.01 0.00 -0.06 0.00 0.00 13 1 0.17 -0.10 0.02 0.04 -0.01 0.00 0.06 -0.02 0.01 14 6 -0.04 -0.03 -0.11 0.05 0.04 0.13 -0.02 -0.01 -0.05 15 1 0.12 -0.29 0.22 -0.10 0.33 -0.25 0.03 -0.12 0.09 16 1 -0.05 0.35 0.08 0.01 -0.38 -0.08 0.01 0.14 0.03 17 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.01 0.03 -0.01 -0.02 -0.03 0.00 0.01 0.01 19 8 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 25 26 27 A A A Frequencies -- 1057.9952 1070.2065 1092.8601 Red. masses -- 2.3448 5.3103 1.7040 Frc consts -- 1.5464 3.5835 1.1991 IR Inten -- 94.8643 124.7305 40.0072 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.04 0.02 -0.17 0.05 0.03 0.04 0.00 -0.03 2 1 -0.13 -0.04 -0.10 0.38 0.00 -0.10 -0.16 0.03 0.10 3 6 -0.02 -0.07 0.00 0.05 0.18 -0.02 -0.01 -0.05 0.01 4 1 0.12 0.14 -0.03 -0.27 -0.29 0.06 0.05 0.03 0.00 5 6 -0.01 0.08 -0.01 0.04 -0.19 0.01 0.00 0.05 0.00 6 1 0.07 -0.09 0.00 -0.17 0.25 0.00 0.07 -0.11 0.00 7 6 0.07 -0.01 -0.01 -0.17 0.00 0.03 0.05 0.02 -0.01 8 1 -0.15 0.01 -0.01 0.40 -0.05 -0.06 -0.13 0.04 0.03 9 6 -0.05 -0.05 0.03 0.12 0.16 -0.02 -0.04 -0.05 0.00 10 6 -0.06 0.07 -0.09 0.11 -0.17 -0.03 -0.02 0.04 0.07 11 6 0.00 0.01 0.06 0.06 0.00 0.04 -0.01 -0.01 -0.03 12 1 0.58 0.05 -0.08 -0.16 0.09 -0.13 -0.59 0.01 0.02 13 1 -0.66 -0.12 -0.05 -0.15 -0.10 -0.02 0.71 0.06 0.04 14 6 -0.02 0.00 0.00 -0.06 -0.08 0.02 -0.01 0.01 0.01 15 1 0.06 -0.01 -0.01 -0.08 -0.04 0.03 0.07 0.04 -0.05 16 1 0.03 0.01 -0.01 -0.06 0.06 0.06 -0.02 -0.01 0.00 17 16 0.00 0.01 -0.09 -0.01 0.00 -0.14 0.00 0.00 -0.08 18 8 0.01 0.00 0.00 0.05 0.05 -0.02 0.00 0.00 0.00 19 8 0.01 -0.01 0.19 0.01 -0.01 0.27 0.00 0.00 0.13 28 29 30 A A A Frequencies -- 1114.5784 1151.4936 1155.4071 Red. masses -- 5.7635 1.2214 1.3537 Frc consts -- 4.2185 0.9542 1.0647 IR Inten -- 37.1555 4.8775 4.0782 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.11 -0.01 0.00 -0.04 0.00 0.05 0.05 -0.01 2 1 0.24 0.07 -0.05 -0.03 -0.03 0.02 0.48 0.02 -0.08 3 6 -0.02 0.03 0.00 -0.01 0.03 0.00 -0.07 0.06 0.01 4 1 -0.08 -0.05 0.02 0.18 0.30 -0.06 0.17 0.40 -0.06 5 6 -0.09 -0.05 0.02 -0.01 0.00 0.00 -0.08 -0.05 0.02 6 1 -0.07 -0.07 0.02 -0.08 0.14 0.00 0.16 -0.53 0.02 7 6 -0.01 0.00 -0.01 0.01 -0.05 0.00 0.04 -0.05 0.00 8 1 0.07 -0.01 0.03 0.28 -0.07 -0.01 0.39 -0.09 -0.06 9 6 0.10 -0.10 0.04 -0.01 0.06 0.03 -0.03 -0.01 -0.01 10 6 -0.05 -0.09 0.00 0.01 0.04 -0.01 -0.02 0.00 0.01 11 6 0.09 0.05 0.00 -0.04 -0.01 0.00 0.00 0.01 -0.01 12 1 0.03 0.10 -0.12 0.01 -0.05 0.07 0.02 0.00 0.01 13 1 -0.05 0.05 -0.01 0.04 -0.06 0.00 0.09 0.00 0.00 14 6 0.33 0.26 -0.15 0.00 -0.04 0.03 -0.02 -0.02 0.00 15 1 0.61 0.11 -0.18 0.58 0.00 -0.17 -0.16 -0.01 0.04 16 1 -0.26 0.10 0.00 -0.59 -0.07 0.14 0.19 0.01 -0.04 17 16 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.28 -0.18 0.09 0.01 0.00 -0.05 0.01 0.01 0.01 19 8 0.00 0.00 0.06 0.00 0.00 -0.01 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1162.4893 1204.4296 1234.9868 Red. masses -- 1.3681 1.1580 1.1516 Frc consts -- 1.0893 0.9897 1.0349 IR Inten -- 22.2134 39.3975 44.1063 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 0.01 -0.01 -0.02 0.00 0.02 -0.02 0.00 2 1 -0.27 -0.03 0.05 0.27 -0.04 -0.02 0.35 -0.05 -0.05 3 6 0.01 0.01 0.00 0.01 -0.01 0.00 -0.01 -0.03 0.00 4 1 0.26 0.38 -0.08 -0.06 -0.12 0.02 -0.14 -0.21 0.04 5 6 -0.02 0.01 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 6 1 -0.24 0.48 -0.01 -0.07 0.15 0.00 -0.19 0.39 0.00 7 6 0.01 -0.07 0.01 0.00 0.01 0.00 0.05 0.01 -0.01 8 1 0.26 -0.09 -0.05 -0.05 0.01 0.01 0.28 -0.01 -0.04 9 6 0.02 0.06 -0.03 0.02 -0.01 0.00 -0.01 -0.03 0.00 10 6 0.00 0.06 0.00 -0.03 0.00 0.02 -0.06 0.01 0.01 11 6 -0.03 -0.02 0.00 -0.07 0.07 -0.04 -0.04 -0.04 0.02 12 1 -0.10 -0.04 0.06 0.45 -0.22 0.46 0.27 0.16 -0.39 13 1 0.02 -0.05 0.00 0.40 -0.48 -0.08 0.24 0.42 0.12 14 6 0.07 -0.01 -0.04 -0.01 0.01 0.00 -0.02 -0.01 0.01 15 1 -0.29 -0.07 0.13 -0.03 -0.01 0.02 -0.01 0.05 -0.07 16 1 0.42 0.00 -0.11 0.02 -0.01 -0.01 0.04 0.08 0.03 17 16 0.00 0.00 -0.01 0.00 0.01 -0.01 0.01 0.00 0.00 18 8 -0.04 -0.01 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1242.6980 1245.3176 1275.8111 Red. masses -- 1.1664 1.2196 1.4373 Frc consts -- 1.0613 1.1143 1.3784 IR Inten -- 19.1417 4.0317 45.7577 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 0.01 0.05 0.00 -0.01 -0.01 -0.03 0.00 2 1 -0.14 0.01 0.02 0.02 0.00 0.00 -0.32 0.00 0.05 3 6 0.03 0.00 -0.01 -0.03 -0.01 0.01 0.05 0.04 -0.01 4 1 0.24 0.32 -0.07 -0.21 -0.28 0.06 -0.02 -0.06 0.01 5 6 0.01 -0.03 0.00 -0.01 0.04 0.00 0.05 0.01 -0.01 6 1 0.04 -0.08 0.00 -0.03 0.06 0.00 0.22 -0.35 0.00 7 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.08 0.03 0.01 8 1 -0.27 0.02 0.04 0.29 -0.03 -0.05 0.20 0.01 -0.04 9 6 0.06 -0.02 0.00 -0.06 0.01 0.01 -0.07 0.04 0.00 10 6 -0.03 -0.04 0.01 0.03 0.03 -0.01 0.06 -0.01 -0.01 11 6 -0.01 0.00 0.00 0.02 0.01 -0.01 -0.10 -0.02 0.02 12 1 0.25 0.04 -0.11 -0.27 -0.08 0.21 0.35 0.03 -0.12 13 1 0.17 0.11 0.03 -0.20 -0.21 -0.06 0.24 0.11 0.05 14 6 0.01 -0.05 0.00 0.03 -0.07 0.01 0.00 -0.01 0.00 15 1 -0.27 0.31 -0.33 0.00 0.30 -0.42 0.41 0.01 -0.14 16 1 -0.14 0.48 0.25 0.18 0.47 0.18 0.48 0.03 -0.10 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 18 8 0.00 0.01 0.00 -0.01 -0.02 0.01 -0.03 -0.04 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1282.0603 1304.2633 1347.7820 Red. masses -- 2.0747 1.3118 4.2183 Frc consts -- 2.0092 1.3148 4.5147 IR Inten -- 32.8863 16.4381 1.8578 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.00 0.05 0.00 -0.01 0.14 0.11 -0.03 2 1 0.60 -0.10 -0.09 -0.34 0.03 0.05 -0.42 0.15 0.05 3 6 0.00 -0.01 0.00 0.00 0.03 0.00 -0.14 0.11 0.01 4 1 -0.06 -0.10 0.02 -0.17 -0.21 0.05 -0.32 -0.17 0.07 5 6 0.01 -0.01 0.00 -0.02 0.04 0.00 -0.16 -0.07 0.03 6 1 0.08 -0.16 0.00 0.09 -0.18 0.00 -0.24 0.11 0.03 7 6 -0.03 -0.05 0.01 -0.03 -0.01 0.00 0.10 -0.15 0.00 8 1 -0.65 0.02 0.11 0.34 -0.04 -0.05 -0.45 -0.10 0.08 9 6 -0.05 0.16 -0.01 -0.04 -0.01 0.01 0.21 -0.05 -0.03 10 6 0.06 0.13 -0.02 0.04 -0.01 0.00 0.24 0.05 -0.05 11 6 -0.09 -0.07 0.02 -0.06 -0.01 0.01 -0.17 -0.07 0.03 12 1 -0.09 0.01 -0.09 0.18 0.00 -0.04 0.13 -0.03 -0.03 13 1 0.00 0.10 0.04 0.12 0.02 0.02 0.07 0.00 0.04 14 6 0.14 -0.07 -0.03 0.11 -0.02 -0.03 -0.13 0.06 0.02 15 1 -0.09 -0.04 0.02 -0.52 -0.05 0.20 0.13 0.07 -0.09 16 1 -0.06 0.01 0.03 -0.50 -0.07 0.09 0.14 0.10 -0.01 17 16 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 18 8 -0.03 0.00 0.02 0.00 0.03 0.00 0.00 -0.01 0.00 19 8 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1477.8526 1535.2708 1645.0981 Red. masses -- 4.6888 4.9077 10.3947 Frc consts -- 6.0336 6.8155 16.5747 IR Inten -- 18.4941 35.5273 0.9922 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.18 0.02 0.20 -0.08 -0.03 -0.26 0.13 0.03 2 1 -0.05 -0.14 0.02 -0.49 -0.01 0.08 0.02 0.04 -0.01 3 6 0.20 0.12 -0.04 0.00 0.23 -0.02 0.08 -0.20 0.01 4 1 -0.22 -0.47 0.08 -0.21 -0.14 0.05 0.07 -0.06 -0.01 5 6 -0.17 0.17 0.01 -0.04 -0.22 0.03 -0.26 0.40 0.01 6 1 0.17 -0.52 0.02 -0.18 0.15 0.02 0.03 -0.14 0.01 7 6 -0.06 -0.17 0.03 0.20 0.04 -0.04 0.34 -0.19 -0.04 8 1 0.09 -0.15 0.00 -0.48 0.09 0.07 -0.18 -0.07 0.03 9 6 0.26 0.05 -0.05 -0.17 0.19 0.01 -0.11 0.33 -0.01 10 6 -0.24 0.11 0.03 -0.23 -0.16 0.05 0.16 -0.44 0.01 11 6 0.08 0.00 -0.01 0.07 0.05 -0.02 0.00 0.03 0.00 12 1 -0.12 0.00 0.00 0.09 0.02 -0.03 0.20 0.01 -0.04 13 1 -0.03 0.04 0.00 0.07 0.03 0.01 0.07 -0.01 0.00 14 6 -0.07 0.01 0.01 0.04 -0.05 0.00 0.02 -0.04 0.00 15 1 0.07 0.02 -0.05 0.11 -0.05 0.02 0.12 -0.04 0.03 16 1 0.06 0.04 0.01 0.08 -0.06 -0.04 0.08 -0.05 -0.06 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1647.6807 2647.9741 2663.5277 Red. masses -- 10.6760 1.0840 1.0861 Frc consts -- 17.0768 4.4783 4.5397 IR Inten -- 16.6925 51.2136 102.3071 Atom AN X Y Z X Y Z X Y Z 1 6 0.41 0.11 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.16 0.09 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 -0.34 -0.33 0.08 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.04 0.15 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.16 0.11 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.07 0.07 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.35 -0.05 0.06 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.06 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.26 0.35 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.19 -0.22 0.05 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.03 0.03 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.08 12 1 0.08 0.00 -0.05 0.00 0.00 0.00 0.04 0.62 0.27 13 1 0.06 0.02 0.03 0.00 0.00 -0.01 -0.06 -0.16 0.71 14 6 0.00 -0.03 0.00 -0.02 -0.01 -0.08 0.00 0.00 0.00 15 1 0.14 -0.02 -0.01 0.09 0.45 0.33 0.00 0.00 0.00 16 1 0.10 -0.01 -0.02 0.17 -0.34 0.73 0.00 0.00 0.01 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2711.6555 2732.1126 2747.7591 Red. masses -- 1.0454 1.0481 1.0695 Frc consts -- 4.5290 4.6095 4.7578 IR Inten -- 65.6201 102.7792 26.0963 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.03 0.00 2 1 0.00 0.00 0.00 -0.01 -0.11 0.01 0.02 0.35 -0.04 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.00 4 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.38 -0.27 -0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 -0.01 6 1 0.00 0.00 0.00 0.02 0.01 0.00 -0.45 -0.22 0.09 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 8 1 0.00 -0.05 0.01 0.00 0.01 0.00 0.05 0.61 -0.07 9 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.01 -0.05 0.02 0.00 0.00 0.00 12 1 0.00 0.03 0.02 0.03 0.64 0.33 0.00 0.04 0.02 13 1 0.00 0.00 -0.03 0.05 0.11 -0.67 0.00 0.00 -0.03 14 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.15 0.62 0.51 -0.01 -0.03 -0.02 0.00 0.02 0.02 16 1 -0.12 0.20 -0.52 0.01 -0.01 0.02 0.00 0.01 -0.02 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2752.4886 2757.7624 2767.2925 Red. masses -- 1.0700 1.0716 1.0792 Frc consts -- 4.7761 4.8018 4.8692 IR Inten -- 46.2692 206.0176 130.5737 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 2 1 -0.03 -0.44 0.04 0.05 0.68 -0.07 -0.03 -0.44 0.04 3 6 0.04 -0.02 0.00 0.01 -0.02 0.00 -0.04 0.03 0.00 4 1 -0.51 0.36 0.05 -0.23 0.16 0.02 0.45 -0.32 -0.05 5 6 0.01 0.00 0.00 -0.04 -0.02 0.01 -0.04 -0.02 0.01 6 1 -0.10 -0.05 0.02 0.53 0.25 -0.11 0.54 0.26 -0.11 7 6 0.00 -0.05 0.01 -0.01 -0.02 0.00 0.00 -0.03 0.00 8 1 0.05 0.63 -0.07 0.02 0.30 -0.03 0.03 0.33 -0.04 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.04 -0.02 0.00 0.05 0.02 0.00 -0.05 -0.02 13 1 0.00 -0.01 0.03 0.00 0.01 -0.04 0.00 -0.01 0.04 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.02 0.01 0.00 0.01 0.00 0.00 0.02 0.02 16 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.02 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 839.786222449.045762931.72472 X 0.99998 -0.00115 -0.00653 Y 0.00097 0.99966 -0.02608 Z 0.00656 0.02608 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10314 0.03537 0.02954 Rotational constants (GHZ): 2.14905 0.73692 0.61559 Zero-point vibrational energy 355784.7 (Joules/Mol) 85.03458 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 40.29 140.02 203.52 324.41 366.67 (Kelvin) 423.68 487.72 565.47 590.05 628.83 654.37 818.26 883.20 919.74 954.21 1074.71 1140.60 1191.42 1229.93 1256.73 1291.32 1358.02 1397.31 1416.38 1522.22 1539.79 1572.38 1603.63 1656.74 1662.37 1672.56 1732.90 1776.87 1787.96 1791.73 1835.61 1844.60 1876.54 1939.16 2126.30 2208.91 2366.93 2370.64 3809.84 3832.22 3901.46 3930.90 3953.41 3960.21 3967.80 3981.51 Zero-point correction= 0.135511 (Hartree/Particle) Thermal correction to Energy= 0.145011 Thermal correction to Enthalpy= 0.145955 Thermal correction to Gibbs Free Energy= 0.099711 Sum of electronic and zero-point Energies= 0.057503 Sum of electronic and thermal Energies= 0.067003 Sum of electronic and thermal Enthalpies= 0.067947 Sum of electronic and thermal Free Energies= 0.021703 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.996 36.591 97.328 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.179 Vibrational 89.218 30.630 25.884 Vibration 1 0.593 1.984 5.966 Vibration 2 0.603 1.951 3.507 Vibration 3 0.615 1.912 2.784 Vibration 4 0.650 1.802 1.915 Vibration 5 0.665 1.755 1.697 Vibration 6 0.689 1.684 1.448 Vibration 7 0.719 1.598 1.217 Vibration 8 0.760 1.485 0.989 Vibration 9 0.774 1.448 0.926 Vibration 10 0.797 1.389 0.836 Vibration 11 0.813 1.350 0.781 Vibration 12 0.925 1.099 0.507 Vibration 13 0.973 1.003 0.426 Q Log10(Q) Ln(Q) Total Bot 0.136776D-45 -45.863990 -105.605741 Total V=0 0.292897D+17 16.466715 37.916013 Vib (Bot) 0.181763D-59 -59.740495 -137.557574 Vib (Bot) 1 0.739480D+01 0.868927 2.000777 Vib (Bot) 2 0.210997D+01 0.324276 0.746672 Vib (Bot) 3 0.143692D+01 0.157431 0.362499 Vib (Bot) 4 0.875243D+00 -0.057871 -0.133254 Vib (Bot) 5 0.764063D+00 -0.116871 -0.269105 Vib (Bot) 6 0.647818D+00 -0.188547 -0.434145 Vib (Bot) 7 0.548124D+00 -0.261121 -0.601253 Vib (Bot) 8 0.455808D+00 -0.341218 -0.785683 Vib (Bot) 9 0.431370D+00 -0.365151 -0.840790 Vib (Bot) 10 0.396457D+00 -0.401804 -0.925188 Vib (Bot) 11 0.375577D+00 -0.425302 -0.979293 Vib (Bot) 12 0.270958D+00 -0.567098 -1.305792 Vib (Bot) 13 0.239778D+00 -0.620191 -1.428042 Vib (V=0) 0.389233D+03 2.590210 5.964179 Vib (V=0) 1 0.791169D+01 0.898269 2.068341 Vib (V=0) 2 0.266840D+01 0.426251 0.981479 Vib (V=0) 3 0.202142D+01 0.305657 0.703802 Vib (V=0) 4 0.150799D+01 0.178399 0.410780 Vib (V=0) 5 0.141312D+01 0.150180 0.345802 Vib (V=0) 6 0.131833D+01 0.120025 0.276368 Vib (V=0) 7 0.124192D+01 0.094092 0.216656 Vib (V=0) 8 0.117658D+01 0.070622 0.162612 Vib (V=0) 9 0.116036D+01 0.064594 0.148733 Vib (V=0) 10 0.113811D+01 0.056182 0.129365 Vib (V=0) 11 0.112535D+01 0.051286 0.118091 Vib (V=0) 12 0.106870D+01 0.028855 0.066442 Vib (V=0) 13 0.105452D+01 0.023055 0.053087 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.879004D+06 5.943991 13.686545 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022245 0.000004167 0.000017376 2 1 -0.000000708 -0.000000998 -0.000002347 3 6 0.000020784 0.000013900 -0.000007226 4 1 -0.000000810 -0.000000595 -0.000002665 5 6 0.000015217 -0.000021341 0.000003504 6 1 -0.000000108 -0.000000364 -0.000000158 7 6 -0.000029747 0.000010485 0.000006744 8 1 0.000000492 0.000000553 0.000001879 9 6 -0.000024176 -0.000000705 -0.000023783 10 6 0.000018294 0.000005994 -0.000015083 11 6 0.000000543 0.000011233 0.000022872 12 1 0.000002733 -0.000005590 -0.000005245 13 1 -0.000002062 -0.000005717 -0.000004437 14 6 0.000057782 -0.000020586 0.000011565 15 1 -0.000009863 0.000008842 0.000004635 16 1 -0.000005819 -0.000000237 0.000006202 17 16 -0.000004304 0.000005663 0.000000043 18 8 -0.000011699 -0.000007754 -0.000018903 19 8 -0.000004305 0.000003052 0.000005025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057782 RMS 0.000013634 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 0.000036278 RMS 0.000009178 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00047 0.00432 0.00854 0.01151 0.01232 Eigenvalues --- 0.01825 0.02212 0.02394 0.02694 0.02788 Eigenvalues --- 0.02999 0.04136 0.04742 0.05294 0.07513 Eigenvalues --- 0.08102 0.09046 0.09270 0.10306 0.10920 Eigenvalues --- 0.11155 0.11239 0.14534 0.15208 0.15565 Eigenvalues --- 0.15744 0.16219 0.16802 0.17743 0.21076 Eigenvalues --- 0.22631 0.23676 0.24816 0.25532 0.25852 Eigenvalues --- 0.26460 0.26510 0.27718 0.28137 0.28913 Eigenvalues --- 0.38000 0.39257 0.45642 0.48053 0.52567 Eigenvalues --- 0.53110 0.54006 0.67819 0.74765 0.99663 Eigenvalues --- 7.77173 Angle between quadratic step and forces= 80.66 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00051194 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05760 0.00000 0.00000 0.00000 0.00000 2.05760 R2 2.63284 0.00002 0.00000 0.00006 0.00006 2.63290 R3 2.66252 -0.00001 0.00000 -0.00004 -0.00004 2.66248 R4 2.05754 0.00000 0.00000 0.00000 0.00000 2.05753 R5 2.64570 -0.00001 0.00000 -0.00005 -0.00005 2.64565 R6 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R7 2.63326 0.00002 0.00000 0.00006 0.00006 2.63332 R8 2.05949 0.00000 0.00000 0.00000 0.00000 2.05949 R9 2.65772 -0.00001 0.00000 -0.00003 -0.00003 2.65769 R10 2.65459 -0.00001 0.00000 -0.00001 -0.00001 2.65458 R11 2.84464 -0.00002 0.00000 -0.00013 -0.00013 2.84451 R12 2.81651 0.00000 0.00000 0.00001 0.00001 2.81652 R13 2.09406 0.00001 0.00000 0.00004 0.00004 2.09409 R14 2.09684 0.00000 0.00000 -0.00005 -0.00005 2.09679 R15 2.09958 0.00001 0.00000 0.00004 0.00004 2.09963 R16 2.10124 0.00000 0.00000 -0.00001 -0.00001 2.10124 R17 2.69687 0.00002 0.00000 0.00003 0.00003 2.69690 R18 3.75155 -0.00001 0.00000 -0.00012 -0.00012 3.75142 R19 3.18868 0.00000 0.00000 -0.00020 -0.00020 3.18848 R20 2.76657 0.00000 0.00000 -0.00003 -0.00003 2.76654 A1 2.08678 0.00000 0.00000 -0.00002 -0.00002 2.08676 A2 2.08772 0.00000 0.00000 0.00002 0.00002 2.08774 A3 2.10868 0.00000 0.00000 0.00000 0.00000 2.10868 A4 2.09570 0.00000 0.00000 -0.00001 -0.00001 2.09569 A5 2.09272 -0.00001 0.00000 -0.00001 -0.00001 2.09271 A6 2.09476 0.00000 0.00000 0.00003 0.00003 2.09479 A7 2.09639 0.00000 0.00000 0.00002 0.00002 2.09642 A8 2.08946 0.00000 0.00000 -0.00001 -0.00001 2.08945 A9 2.09733 0.00000 0.00000 -0.00002 -0.00002 2.09731 A10 2.08587 0.00000 0.00000 -0.00003 -0.00003 2.08584 A11 2.10881 0.00001 0.00000 0.00001 0.00001 2.10883 A12 2.08850 0.00000 0.00000 0.00002 0.00002 2.08852 A13 2.08627 0.00000 0.00000 -0.00002 -0.00002 2.08626 A14 2.03657 -0.00002 0.00000 -0.00006 -0.00006 2.03651 A15 2.15997 0.00002 0.00000 0.00009 0.00009 2.16006 A16 2.08042 0.00000 0.00000 0.00003 0.00003 2.08045 A17 2.05707 -0.00001 0.00000 0.00001 0.00001 2.05707 A18 2.14552 0.00001 0.00000 -0.00003 -0.00003 2.14548 A19 1.93653 -0.00001 0.00000 -0.00008 -0.00008 1.93645 A20 1.91337 0.00001 0.00000 0.00011 0.00011 1.91348 A21 1.85352 0.00000 0.00000 -0.00001 -0.00001 1.85352 A22 1.95175 0.00001 0.00000 0.00008 0.00008 1.95183 A23 1.92869 0.00000 0.00000 0.00006 0.00006 1.92875 A24 2.00136 0.00004 0.00000 0.00021 0.00021 2.00158 A25 1.90900 0.00000 0.00000 -0.00003 -0.00003 1.90897 A26 1.88257 -0.00002 0.00000 -0.00023 -0.00023 1.88234 A27 1.91622 0.00000 0.00000 0.00017 0.00017 1.91639 A28 2.05557 0.00002 0.00000 0.00046 0.00046 2.05603 A29 2.61896 0.00003 0.00000 0.00027 0.00027 2.61922 D1 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D2 3.13883 0.00000 0.00000 -0.00005 -0.00005 3.13877 D3 -3.13932 0.00000 0.00000 0.00008 0.00008 -3.13924 D4 0.00021 0.00000 0.00000 0.00003 0.00003 0.00024 D5 -3.13869 0.00000 0.00000 0.00002 0.00002 -3.13867 D6 0.02268 0.00000 0.00000 0.00002 0.00002 0.02270 D7 -0.00007 0.00000 0.00000 -0.00006 -0.00006 -0.00014 D8 -3.12189 0.00000 0.00000 -0.00007 -0.00007 -3.12195 D9 -3.14080 0.00000 0.00000 0.00001 0.00001 -3.14078 D10 -0.00188 0.00000 0.00000 0.00002 0.00002 -0.00185 D11 -0.00127 0.00000 0.00000 -0.00004 -0.00004 -0.00131 D12 3.13765 0.00000 0.00000 -0.00003 -0.00003 3.13762 D13 -3.13588 0.00000 0.00000 -0.00008 -0.00008 -3.13596 D14 0.00344 0.00000 0.00000 -0.00004 -0.00004 0.00340 D15 0.00304 0.00000 0.00000 -0.00007 -0.00007 0.00297 D16 -3.14083 0.00000 0.00000 -0.00003 -0.00003 -3.14086 D17 -0.00330 0.00000 0.00000 0.00000 0.00000 -0.00330 D18 -3.11678 0.00000 0.00000 -0.00036 -0.00036 -3.11714 D19 3.13601 0.00000 0.00000 0.00005 0.00005 3.13606 D20 0.02253 0.00000 0.00000 -0.00031 -0.00031 0.02222 D21 0.00159 0.00000 0.00000 0.00005 0.00005 0.00164 D22 3.12235 -0.00001 0.00000 0.00005 0.00005 3.12240 D23 3.11297 0.00000 0.00000 0.00043 0.00043 3.11340 D24 -0.04945 0.00000 0.00000 0.00043 0.00043 -0.04902 D25 -0.91458 0.00000 0.00000 -0.00099 -0.00099 -0.91557 D26 1.21645 0.00000 0.00000 -0.00093 -0.00093 1.21552 D27 -2.93478 -0.00001 0.00000 -0.00103 -0.00103 -2.93581 D28 2.25643 0.00000 0.00000 -0.00136 -0.00136 2.25507 D29 -1.89572 -0.00001 0.00000 -0.00130 -0.00130 -1.89702 D30 0.23623 -0.00001 0.00000 -0.00140 -0.00140 0.23483 D31 -0.61511 0.00000 0.00000 0.00015 0.00015 -0.61497 D32 1.42665 -0.00001 0.00000 0.00015 0.00015 1.42680 D33 2.54705 0.00000 0.00000 0.00014 0.00014 2.54719 D34 -1.69437 0.00000 0.00000 0.00015 0.00015 -1.69423 D35 -0.84903 -0.00001 0.00000 0.00147 0.00147 -0.84756 D36 1.30776 0.00000 0.00000 0.00152 0.00152 1.30928 D37 -0.88353 -0.00002 0.00000 -0.00083 -0.00083 -0.88435 D38 -1.07812 0.00000 0.00000 -0.00241 -0.00241 -1.08053 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002409 0.001800 NO RMS Displacement 0.000512 0.001200 YES Predicted change in Energy=-3.157180D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-281|Freq|RPM6|ZDO|C8H8O2S1|FHT14|13-Feb-201 8|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||ro tatedA_productopt||0,1|C,1.5269246262,-1.4185132425,0.5543967063|H,1.3 691423391,-2.4270578518,0.9332157531|C,2.7726673166,-1.0641291343,0.04 09323553|H,3.5816409142,-1.7925694036,0.020346605|C,2.9824294965,0.229 7161015,-0.451084664|H,3.9538945151,0.5099806499,-0.8536077243|C,1.941 2740212,1.1555130367,-0.4259946188|H,2.1066892684,2.1601132916,-0.8147 853609|C,0.6805849329,0.8084474486,0.0918697727|C,0.4683508932,-0.4892 414216,0.5861159642|C,-0.8285964034,-0.9306235707,1.1730603085|H,-1.02 39111351,-1.9974220668,0.945596921|H,-0.782745072,-0.8532848238,2.2790 137809|C,-0.3857764992,1.8698095812,0.0432564056|H,-0.0409916289,2.822 9545645,0.4983084718|H,-0.7029466228,2.0555146538,-1.0061733156|S,-2.2 577516691,0.0542203652,0.6156679198|O,-1.5541591445,1.5757767308,0.808 1782777|O,-2.4576541483,-0.2229570288,-0.8078922783||Version=EM64W-G09 RevD.01|State=1-A|HF=-0.0780082|RMSD=4.435e-010|RMSF=1.363e-005|ZeroPo int=0.1355112|Thermal=0.1450109|Dipole=0.6582947,-0.1715335,1.0444936| DipoleDeriv=-0.244946,-0.1065087,0.0240398,-0.0004685,-0.2489401,0.012 1291,0.0145365,0.0461293,-0.2341418,0.0929202,0.0212948,0.0132236,0.00 29451,0.2735337,-0.0474808,0.0165657,-0.0447925,0.1690489,-0.2083449,0 .1185593,-0.0171487,0.0215992,-0.0834347,-0.0126557,0.0255411,-0.05026 54,-0.1087174,0.2203738,-0.1044794,0.0150955,-0.1220668,0.185367,0.021 2786,0.0146904,0.0220016,0.1363636,-0.316645,-0.0043328,0.0364359,0.05 50509,-0.2210765,-0.0036964,0.02075,0.0135088,-0.1878187,0.2895602,0.0 516469,-0.0534875,0.0669551,0.1021303,-0.0015792,-0.0665638,0.0013677, 0.1734265,-0.0280388,-0.0405516,-0.0260976,-0.0132839,-0.2024023,0.022 7088,-0.0266159,0.0285733,-0.1426958,0.0971939,0.0477905,0.0018335,0.0 567361,0.2507664,-0.04897,-0.0052677,-0.0512745,0.1634717,-0.2024844,- 0.0503265,0.0800906,-0.239678,-0.0062803,0.0531512,0.1464381,0.0007932 ,-0.1209571,0.4379866,0.1114802,-0.0867657,0.3427825,-0.0432516,-0.016 4397,-0.2693881,0.040894,0.1823677,-0.9406968,0.1483158,-0.0945187,-0. 1315563,-0.66158,0.1189441,0.0403589,0.0533849,-0.8392258,0.1531758,0. 0392231,-0.0087973,0.0031927,0.3028483,-0.0442292,-0.0464638,0.0252517 ,0.1975875,0.1223092,0.0164582,0.0076899,0.0647132,0.164859,0.0073155, 0.0215433,-0.0554989,0.3151725,0.5206366,-0.0230699,-0.1956206,-0.0906 399,-0.2755363,-0.0832903,-0.3710033,-0.1452576,0.0067395,0.0269398,-0 .035172,0.0382731,0.0071466,0.235652,0.0377854,0.0770152,0.102367,0.13 26921,0.0401659,-0.0053646,0.0413895,-0.0069516,0.1247601,-0.0134435,0 .0692103,-0.0783825,0.1752243,1.8060305,0.1241664,0.0056755,0.1753048, 1.5199881,0.0966623,0.9334943,0.2272789,1.3667881,-0.9935868,-0.351099 2,0.0465649,-0.0611686,-0.784209,-0.0473617,0.1568091,0.070061,-0.5654 858,-0.8725668,0.0420256,0.172142,-0.1305723,-0.6331678,-0.0507858,-0. 7517297,-0.2060948,-0.819815|Polar=118.1983742,-4.5039933,99.7494601,- 8.9951842,-12.1004151,54.5073516|HyperPolar=87.2214543,41.2576266,-71. 9389451,-101.4443149,-70.2311193,-5.0429597,0.6477274,48.3246965,31.95 01204,91.7093861|PG=C01 [X(C8H8O2S1)]|NImag=0||0.62127548,-0.03295239, 0.55775761,-0.14268494,-0.12603196,0.22653242,-0.03826320,-0.02523956, 0.00715807,0.05796683,-0.02522506,-0.19386504,0.05763288,0.02609900,0. 23914649,0.00720584,0.05762894,-0.06241620,-0.01949708,-0.07879388,0.0 5500485,-0.28385626,-0.11042616,0.10666482,-0.01269068,-0.01406669,0.0 1043531,0.59800041,0.00992621,-0.10805449,0.01145936,-0.02674636,-0.01 382050,0.01490252,-0.02110433,0.58874905,0.06670375,0.04973952,-0.1017 7505,0.01458821,0.01090347,-0.00256716,-0.13874820,-0.13996105,0.23172 743,-0.03676282,0.01535521,0.00845426,-0.00062005,-0.00042708,-0.00009 346,-0.13690058,0.09145218,0.00048496,0.17229675,0.00193787,0.00512534 ,-0.00042816,-0.00071633,0.00062179,-0.00041650,0.09130448,-0.11786440 ,-0.00440944,-0.11131704,0.14896694,0.01291803,-0.00479317,0.00295882, 0.00000219,-0.00050637,-0.00117950,0.00049026,-0.00445803,-0.04064865, -0.01112599,-0.00543155,0.02894728,0.02269127,-0.03948995,0.00780631,- 0.00222819,-0.00035093,0.00260633,-0.09816245,-0.08896556,0.03984397,0 .00279224,0.01966292,-0.00551867,0.58565390,-0.13895171,0.00176878,0.0 4546766,0.00007604,0.00080326,0.00155844,0.03296764,-0.28103563,0.0603 4706,0.00620972,-0.03425372,0.01114053,-0.05963277,0.60715126,0.040629 68,0.01421532,-0.01100455,0.00246696,0.00163127,0.00423573,-0.00036024 ,0.09906656,-0.09780100,-0.00113191,0.00682463,0.00384666,-0.12197859, -0.13492318,0.22351224,0.00068457,0.00014185,0.00140087,-0.00004284,-0 .00015132,-0.00002977,-0.00816998,-0.01273933,0.00851489,0.00068221,-0 .00025206,-0.00049400,-0.18247122,-0.04337661,0.05936667,0.22613297,0. 00040588,-0.00238754,0.00233984,-0.00044640,-0.00011903,0.00008532,-0. 02596553,-0.01744796,0.01585565,-0.00052947,-0.00065369,0.00000864,-0. 04330927,-0.04715634,0.01571640,0.04761938,0.06559385,0.00127106,0.002 40624,0.00393605,0.00006328,-0.00001203,-0.00030966,0.01292161,0.01164 092,-0.00240778,-0.00040594,-0.00008061,-0.00098388,0.05928899,0.01573 588,-0.06553230,-0.08034317,-0.02907966,0.05866247,-0.10463275,0.02368 013,0.02424818,0.00017854,0.00031529,-0.00012291,0.07039799,0.10379777 ,-0.05463848,0.00030895,-0.00033878,0.00168125,-0.22690742,0.06083397, 0.03160162,-0.03566348,0.01920583,0.00671149,0.61360186,0.02567581,-0. 01438268,-0.00415644,0.00011750,0.00056205,-0.00020013,0.00404275,-0.0 7320017,0.02479545,-0.00010703,-0.00213720,0.00243489,0.18079075,-0.19 642793,-0.01348499,0.00597820,0.00299991,-0.00116660,-0.07048890,0.575 15310,0.02445936,-0.00402064,-0.00944931,-0.00006400,-0.00022740,0.000 16628,-0.02218070,-0.00716280,0.01576598,0.00161434,0.00251626,0.00384 935,-0.00822021,0.02514366,-0.06983587,0.01104771,-0.00537431,0.003586 71,-0.12637262,-0.12196234,0.22199816,0.00019142,-0.00000967,-0.000029 70,-0.00007105,-0.00010502,-0.00020223,-0.00151116,0.00195098,0.001624 88,0.00010824,0.00029390,-0.00024024,-0.00020118,0.02336521,-0.0058766 5,-0.00019944,0.00077882,-0.00061637,-0.03880384,-0.02681385,0.0079927 4,0.05879970,0.00009479,0.00061722,-0.00025203,-0.00010563,-0.00027975 ,-0.00014628,0.00227485,-0.00064955,0.00136145,-0.00000891,-0.00036034 ,-0.00000584,0.01039680,-0.03282517,0.00954893,0.00049589,-0.00002046, -0.00058766,-0.02658957,-0.19157340,0.05853378,0.02744031,0.23647994,- 0.00011083,-0.00016225,0.00019163,-0.00020586,-0.00014353,-0.00070403, 0.00152933,0.00144828,0.00459463,-0.00014684,-0.00008738,-0.00028280,- 0.00150310,0.00538278,0.00453965,-0.00051721,-0.00067595,-0.00093086,0 .00780408,0.05858649,-0.06396445,-0.02054896,-0.07992325,0.05657725,0. 06933280,0.00455144,-0.02145407,-0.00150311,0.00196788,0.00149235,-0.0 4709592,-0.04601906,0.02912938,0.00037853,-0.00022892,0.00000455,-0.08 037396,0.08543151,-0.00087524,-0.00078083,0.00189128,0.00139608,-0.253 45173,-0.10360496,0.09435694,-0.01284914,-0.01337758,0.01056546,0.6167 1840,0.09996474,-0.06884882,-0.00745970,0.00162065,-0.00099760,0.00147 219,-0.04344051,-0.05727074,0.03185956,0.00003197,0.00020642,-0.000035 71,-0.01300480,0.07980256,-0.02047066,0.00253489,-0.00098987,0.0013291 9,0.00798211,-0.10344861,0.01024646,-0.02649993,-0.01180638,0.01436576 ,-0.05284180,0.63363585,-0.05336217,0.02305976,0.01408737,0.00155904,0 .00138443,0.00418000,0.02851299,0.03244561,-0.02275100,-0.00010455,0.0 0012113,0.00024699,0.03139057,-0.05186455,0.01249828,0.00115595,0.0015 7315,0.00461375,0.05802884,0.04610002,-0.09797787,0.01474150,0.0101082 7,-0.00233250,-0.12501899,-0.14520606,0.24914515,-0.19834806,0.1599691 6,-0.01069176,-0.00023301,0.01123609,-0.00179195,-0.08066498,-0.016310 29,0.03278315,-0.00179176,0.00007024,0.00235233,-0.01970555,0.03678678 ,-0.00693321,0.00006656,0.00003497,0.00009944,0.02195805,-0.03773372,0 .00652653,-0.00207184,-0.00050906,0.00249470,-0.09217704,-0.08301410,0 .03711715,0.62405354,0.04678752,-0.18239179,0.02310859,0.02396145,-0.0 3104769,0.00454437,0.08283763,0.08196914,-0.05201013,-0.00087215,0.000 34219,0.00211885,0.03533071,-0.09996845,0.02068060,-0.00025641,0.00009 954,0.00018318,-0.13551902,0.00420280,0.04360238,0.00052640,0.00015470 ,0.00150952,0.03052703,-0.27131841,0.05866627,-0.02321444,0.61683167,0 .02628922,-0.01244334,-0.06903360,-0.00578233,0.00846391,0.00503293,0. 00001796,-0.02012181,0.01125166,0.00272518,0.00169586,0.00427781,-0.00 639665,0.01996902,-0.00784281,0.00019441,0.00006591,0.00020130,0.03899 682,0.01224862,-0.01185634,0.00218717,0.00194150,0.00396259,-0.0009389 2,0.09498000,-0.09519779,-0.14477556,-0.14414952,0.25968956,-0.0474565 3,0.00587930,0.01654725,-0.00137882,0.00018397,-0.00020749,-0.00037328 ,0.00358101,0.00053281,-0.00028079,-0.00056699,0.00008528,-0.00035263, -0.00078704,0.00042331,0.00037956,0.00000848,-0.00047029,0.00154983,-0 .00082179,0.00192536,-0.00028699,0.00043486,-0.00020893,-0.01339794,-0 .01672641,0.01059268,-0.19863858,-0.05030604,0.06335146,0.42657504,0.0 1390608,0.00684409,-0.00495938,0.00031210,-0.00128999,-0.00023619,0.00 178879,-0.00095457,0.00133947,0.00034476,-0.00000320,-0.00023954,-0.00 068726,0.00083103,-0.00007483,0.00009785,0.00000106,-0.00033173,0.0014 9835,-0.00196308,0.00226024,-0.00052986,-0.00010116,0.00002096,-0.0263 3675,-0.01612187,0.01625861,-0.05407927,-0.07252676,0.02030240,0.04697 817,0.39325897,0.01352407,-0.00260639,0.00311325,-0.00011221,-0.000167 78,-0.00191147,0.00077497,0.00093131,0.00446929,-0.00020550,-0.0000020 2,-0.00042651,0.00069478,0.00007023,-0.00002740,-0.00053796,-0.0003403 9,-0.00064741,0.00051560,0.00234190,0.00443472,0.00002705,-0.00022429, -0.00041523,0.01400924,0.01302325,-0.00428901,0.06514951,0.01933097,-0 .08822265,-0.04850438,0.00029938,0.38968638,-0.00274936,-0.00051883,0. 00058957,-0.00103755,0.00036614,-0.00001539,0.00029985,0.00006856,0.00 007967,-0.00001601,0.00004800,-0.00003165,0.00000772,-0.00004078,-0.00 000185,-0.00004438,-0.00001559,-0.00003235,0.00008989,-0.00012276,0.00 056304,-0.00007815,-0.00007259,0.00002438,-0.00200766,-0.00054741,0.00 088328,-0.01284839,-0.02801476,0.00068049,-0.03820923,-0.02675958,-0.0 0608516,0.05579492,-0.00023462,-0.00005671,-0.00018937,0.00016512,0.00 044885,-0.00015434,0.00016932,-0.00011484,0.00022098,-0.00001261,0.000 08986,-0.00002348,0.00021446,-0.00006121,-0.00003028,-0.00009317,-0.00 003691,0.00000802,-0.00010467,-0.00004653,0.00016583,-0.00001093,-0.00 002155,0.00000170,-0.00008160,0.00012665,-0.00011181,-0.01886491,-0.01 665347,0.00337240,-0.03165420,-0.19985318,-0.03709410,0.03901829,0.246 76977,0.00036336,0.00027942,-0.00008392,0.00003217,-0.00003873,0.00046 192,-0.00012145,-0.00016506,-0.00009211,0.00002356,-0.00000242,0.00004 199,-0.00018090,0.00012982,-0.00000637,0.00006491,0.00002794,0.0000200 4,0.00019491,0.00012180,-0.00036082,0.00004590,0.00003096,-0.00000274, 0.00094328,-0.00007548,-0.00020155,0.00575835,0.00966845,0.00434041,-0 .00669399,-0.03671737,-0.04100370,0.00531219,0.04046141,0.04242809,-0. 00150814,0.00004874,0.00020586,-0.00008177,0.00014053,0.00041227,0.000 10738,-0.00000217,-0.00066990,-0.00000015,0.00005314,0.00007438,-0.000 02283,-0.00022675,0.00004122,0.00004533,0.00004510,0.00011280,-0.00044 728,-0.00016668,-0.00069529,0.00000249,-0.00003307,0.00007435,-0.00062 837,-0.00012535,0.00039060,-0.00620987,-0.00251598,0.02687057,-0.03121 947,-0.00099670,-0.00931844,0.00372467,-0.00248614,-0.00377479,0.04455 399,0.00029423,-0.00029067,0.00020422,0.00032210,0.00014268,-0.0001333 4,-0.00023594,-0.00018540,-0.00010120,-0.00002499,0.00002528,0.0000100 6,0.00002345,0.00011903,-0.00006447,-0.00002987,-0.00000459,0.00004858 ,0.00014969,-0.00019098,-0.00020916,0.00001428,0.00001173,0.00005184,- 0.00063921,-0.00039140,0.00010846,-0.00394013,0.00422015,0.00844613,-0 .00151146,-0.03253499,-0.01177227,-0.00255706,-0.00599887,-0.02100248, 0.00008851,0.03461707,-0.00002574,0.00000863,-0.00036183,0.00005659,-0 .00017275,0.00006423,0.00005349,0.00022221,0.00023353,0.00004141,-0.00 007216,0.00003095,-0.00014869,0.00000133,0.00001166,0.00006291,0.00001 192,-0.00005743,0.00018128,-0.00000970,0.00024238,-0.00000672,0.000054 06,-0.00000701,-0.00013768,-0.00009738,0.00001681,0.01806390,0.0042937 9,-0.02382077,-0.00713017,-0.01428671,-0.21040993,-0.00167956,-0.00924 667,-0.01069679,0.00584608,0.01073183,0.26051170,-0.00078048,-0.000923 44,0.00204448,0.00024179,0.00007669,-0.00026575,0.00104962,0.00053123, -0.00042321,-0.00036260,0.00017322,-0.00020545,-0.00047335,-0.00222809 ,0.00250965,-0.00041951,0.00011248,-0.00001756,-0.04320112,0.01727496, 0.00926710,-0.00269497,-0.00078125,0.00055265,-0.13013853,0.08622085,- 0.01008506,0.00532878,0.01258766,-0.00456458,-0.00412373,0.00293785,0. 00067873,-0.00008590,-0.00011740,-0.00025892,0.00029202,-0.00014182,0. 00014893,0.45344195,-0.00078003,-0.00101220,0.00252632,0.00029861,-0.0 0032248,-0.00014868,0.00019283,-0.00035196,0.00008173,-0.00012224,-0.0 0001748,-0.00024136,-0.00136561,0.00105765,0.00154144,-0.00011355,0.00 013873,-0.00009390,0.01261779,0.00352294,-0.00347329,-0.00069353,0.000 11155,-0.00031700,0.08033125,-0.14609316,0.00736262,0.01937169,-0.0362 3976,0.00795517,0.00318449,-0.00010346,0.00112616,-0.00050386,0.000300 46,-0.00034629,-0.00013882,-0.00024559,-0.00002705,-0.02009398,0.44854 094,0.00271773,0.00248709,0.00399226,-0.00034578,-0.00008764,-0.000238 37,-0.00051015,0.00018035,0.00012099,-0.00002532,-0.00040725,-0.000731 62,0.00234930,0.00182038,0.00350249,0.00008730,-0.00015744,-0.00024552 ,0.01005278,-0.00445597,0.00343779,0.00071552,-0.00024520,-0.00147221, -0.00818281,0.00383508,-0.05941077,-0.00772705,0.00916540,0.00387510,0 .00373420,-0.00081970,-0.00244169,-0.00036898,0.00020860,0.00019353,-0 .00020805,0.00025602,-0.00039903,-0.02515415,-0.00013247,0.40214864,-0 .00012210,0.00020529,-0.00067641,-0.00006653,0.00003015,0.00004607,0.0 0001083,0.00014766,-0.00005773,0.00005450,-0.00001757,0.00005309,0.000 06015,-0.00028808,-0.00007496,0.00002349,0.00002910,0.00002331,-0.0013 1917,0.00126756,0.00028869,-0.00040848,0.00020966,0.00038747,0.0030538 7,0.01764426,0.00529469,-0.00159449,0.00058205,0.00046537,0.00109797,0 .00031042,0.00000235,-0.00014185,0.00004257,-0.00001493,-0.00009654,0. 00002072,0.00001225,-0.04509218,-0.04300746,-0.02230063,0.07229363,0.0 0034305,-0.00015597,0.00049293,0.00001939,-0.00006028,-0.00000807,-0.0 0029134,-0.00003776,0.00009748,0.00005271,-0.00008957,-0.00007112,-0.0 0002670,0.00026105,0.00041522,0.00003880,0.00005094,-0.00004498,0.0005 7525,-0.00068777,-0.00037223,0.00024747,0.00022314,-0.00031440,0.00742 844,-0.03267478,-0.01006822,0.00091737,-0.00029684,-0.00030818,0.00009 527,0.00055370,-0.00032359,-0.00002353,-0.00005913,0.00001433,0.000002 26,-0.00004586,0.00006684,-0.04405488,-0.15760148,-0.06234152,0.060323 25,0.20668511,-0.00020974,0.00012721,-0.00005315,0.00000451,0.00000188 ,0.00002869,0.00011763,0.00007649,-0.00006374,0.00000577,0.00001074,0. 00002494,-0.00011983,-0.00019545,-0.00012301,0.00002478,0.00003231,0.0 0001513,0.00057001,-0.00022578,-0.00009970,0.00044396,-0.00005123,0.00 004430,0.00166043,-0.00334778,0.00339750,-0.00017497,0.00005277,-0.000 08380,-0.00104022,-0.00029511,-0.00018097,0.00010964,-0.00008469,0.000 03123,0.00011953,0.00006869,0.00013652,-0.02431401,-0.06656077,-0.0646 0579,0.02135054,0.07408294,0.07053874,-0.00017283,0.00042186,0.0006825 7,-0.00003426,0.00002317,-0.00002319,0.00018450,0.00033021,-0.00017431 ,-0.00000625,-0.00004487,-0.00007019,0.00037522,-0.00037203,0.00030219 ,-0.00001540,-0.00002522,-0.00002846,-0.00157989,0.00067368,0.00001337 ,-0.00046899,0.00003564,-0.00011538,-0.01170569,0.01410166,-0.01864749 ,-0.00067637,0.00002414,-0.00003688,-0.00002301,-0.00021203,-0.0000744 1,-0.00003476,0.00002022,-0.00001178,0.00003302,-0.00003360,0.00002164 ,-0.04650035,0.00784149,-0.05563291,0.00039050,-0.00215643,-0.00938738 ,0.06717281,-0.00023171,-0.00046419,-0.00047833,0.00005721,-0.00000176 ,0.00004943,-0.00009460,0.00001515,0.00000344,0.00005109,0.00001097,0. 00009589,-0.00009477,-0.00015802,-0.00056282,0.00003154,0.00000781,0.0 0003132,0.00025643,-0.00050318,0.00033515,0.00001235,0.00021505,0.0001 7525,0.01704791,-0.00965592,0.01927276,0.00131810,-0.00027401,-0.00029 489,-0.00021611,0.00028902,-0.00014158,0.00000847,-0.00003956,0.000024 90,-0.00000154,-0.00003907,0.00007269,0.00603393,-0.03702095,0.0232239 3,-0.00654350,0.00116528,-0.01668268,-0.01313279,0.04628994,-0.0000729 7,-0.00006631,-0.00005574,0.00003152,0.00003218,-0.00000173,0.00013715 ,-0.00020144,0.00002761,-0.00008635,0.00007700,0.00000284,-0.00004580, 0.00022804,0.00006137,-0.00003367,-0.00003345,0.00005563,0.00033959,-0 .00007413,-0.00022333,-0.00007835,-0.00013042,0.00016889,-0.01249939,0 .01017959,-0.00568008,0.00030692,-0.00029374,-0.00002883,-0.00011675,- 0.00020929,-0.00005095,0.00001285,0.00002896,0.00001758,-0.00003370,0. 00007113,-0.00005700,-0.04876471,0.02483553,-0.18176081,-0.00764578,-0 .00474424,-0.01406221,0.05206811,-0.04004189,0.23316978,-0.00107672,-0 .00170355,0.00068187,0.00010504,0.00035217,-0.00030460,0.00003062,0.00 025106,0.00032118,-0.00040296,0.00032795,0.00003238,0.00083626,0.00000 927,-0.00022592,-0.00053236,-0.00018417,0.00019904,0.00011786,0.000539 52,0.00000192,0.00012874,-0.00050968,0.00013118,-0.00008383,-0.0008166 6,-0.00059526,-0.03432679,0.01149489,-0.00242202,-0.11157163,0.0327280 5,-0.00126559,-0.00064490,0.01324231,-0.00221813,-0.00414600,0.0064240 0,-0.01381597,-0.02449653,-0.03283375,-0.00112285,-0.00429396,-0.00192 014,0.00369792,0.00077343,-0.00145678,0.00088490,0.28151150,-0.0024558 6,-0.00062952,0.00075344,0.00057209,0.00017399,0.00006769,0.00059874,0 .00002095,-0.00024629,-0.00018684,0.00012686,0.00009173,-0.00011241,-0 .00061930,0.00015357,0.00021840,-0.00001017,-0.00003510,0.00104097,-0. 00146594,0.00021659,-0.00028706,0.00020562,0.00008828,0.00037268,-0.00 015847,-0.00049783,0.01321322,0.00431120,-0.00317875,0.03511995,-0.049 89800,0.00347294,0.01777563,-0.02389077,0.00745125,0.00492445,0.001877 19,0.00940702,-0.04007851,-0.02335742,0.01115751,-0.00149004,-0.000823 51,0.00050185,0.00151951,-0.00091968,0.00053836,0.02200012,0.24510952, 0.00210356,0.00024456,-0.00137467,-0.00010833,0.00041286,0.00038561,0. 00020928,-0.00034464,-0.00029711,-0.00001354,0.00023434,0.00009424,0.0 0053307,-0.00002259,-0.00033434,-0.00023527,-0.00005854,0.00027085,-0. 00039078,0.00000002,-0.00033063,0.00006413,-0.00013045,0.00035030,0.00 222699,0.00019825,-0.00081615,-0.00299641,-0.00354229,0.00778881,-0.00 956066,0.00711479,-0.04124931,0.00045414,0.00504799,0.00648971,-0.0195 2744,0.01373825,-0.01702232,-0.00137811,0.01378625,0.00938133,0.003382 82,0.00021035,-0.00234412,0.00304901,0.00276748,0.00092813,0.05297791, 0.05191088,0.49231360,0.00152581,0.00068078,-0.00063087,-0.00026262,-0 .00030087,0.00013999,-0.00057812,-0.00009866,0.00014208,0.00035452,-0. 00026611,-0.00003741,-0.00123434,0.00021733,0.00010455,0.00009764,0.00 027076,-0.00013160,-0.00221020,0.00368683,-0.00041087,0.00037558,0.000 39679,-0.00022903,-0.04282408,0.00733454,0.01833582,-0.00311894,-0.003 68907,0.00279137,0.01663651,0.00852655,-0.00254478,-0.00190498,0.00155 712,-0.00047836,-0.00106266,-0.00069676,-0.00080677,-0.16109193,-0.024 92367,0.10170240,-0.02447031,-0.02190087,0.00755824,-0.00813209,-0.003 99858,0.01540356,-0.05818239,-0.04574654,0.00832035,0.28178050,0.00139 106,0.00030366,-0.00019212,-0.00022991,0.00010494,-0.00000408,-0.00034 372,0.00013385,0.00001961,0.00005520,-0.00003407,-0.00006473,0.0006732 9,0.00052038,-0.00016826,-0.00016122,-0.00006776,0.00008271,0.00114353 ,-0.00055328,-0.00022975,0.00026586,-0.00035318,-0.00000557,0.01364477 ,0.00592004,-0.00847231,-0.00469763,-0.00192879,0.00158769,0.00495590, -0.02976695,0.00060694,0.00261061,-0.00036005,0.00151815,-0.00008401,- 0.00002421,-0.00186776,-0.01971271,-0.05199720,0.01682334,-0.03015079, -0.01672391,0.01276616,-0.00966903,0.00046821,0.00942031,-0.03917525,- 0.11981463,-0.01644401,0.08707089,0.22828279,-0.00061959,-0.00028522,0 .00020873,0.00007600,0.00010240,-0.00013333,0.00021130,-0.00005849,0.0 0000886,-0.00013927,0.00009665,-0.00000881,0.00024183,-0.00004033,0.00 002996,-0.00004271,-0.00009434,-0.00001659,0.00038376,-0.00101735,0.00 052793,-0.00024978,-0.00006658,-0.00006004,0.01429104,-0.00426421,-0.0 0048884,0.00111979,0.00109279,-0.00123962,-0.00538195,0.00390901,0.004 85137,0.00027461,-0.00007288,-0.00011804,0.00076657,-0.00105350,-0.000 17858,0.09688770,0.01536202,-0.10971265,0.00093989,0.00289184,0.006106 85,0.02866884,0.01250066,-0.03075424,0.01163879,-0.00808975,-0.0319934 6,-0.13718448,-0.00227316,0.16303179,0.00002484,0.00033041,-0.00031365 ,0.00002097,-0.00016413,0.00021551,-0.00007571,-0.00004954,-0.00003878 ,0.00016833,-0.00012311,0.00002981,-0.00028218,0.00000392,0.00001383,0 .00022711,0.00007369,-0.00004152,0.00001076,-0.00018638,-0.00011309,0. 00003924,0.00020798,0.00002256,-0.00046415,-0.00041809,-0.00018970,0.0 0100127,-0.00027462,0.00034598,0.00107370,0.00017143,-0.02672788,-0.00 011396,-0.00076893,0.00101454,-0.00333583,0.00247444,-0.00073744,-0.00 089393,0.00073910,0.00021948,0.00062117,0.00033007,-0.00041696,0.00042 020,0.00095362,0.00019272,-0.04374782,-0.00699933,-0.03911219,0.004303 21,-0.00758572,-0.01188244,0.04100327,0.00011159,0.00012246,0.00016173 ,-0.00013695,-0.00019981,-0.00006753,-0.00021331,0.00009293,0.00010609 ,0.00005576,-0.00010124,-0.00003005,-0.00005551,0.00019760,-0.00001546 ,0.00001697,0.00000285,-0.00003356,-0.00004790,0.00013895,0.00001072,0 .00005446,-0.00002808,-0.00000135,-0.00007023,0.00007954,-0.00023829,- 0.00055777,0.00052060,-0.00053362,0.00216892,0.00333732,0.01146832,-0. 00071865,-0.00054253,-0.00138031,0.00147465,-0.00106114,0.00090985,0.0 0218409,0.00069077,-0.00051229,0.00068463,0.00031744,-0.00027770,0.000 65477,0.00061584,0.00038387,-0.00876946,-0.03023397,-0.07512656,-0.008 12101,-0.01411243,-0.01863878,0.01128535,0.04016158,-0.00109290,0.0002 1250,0.00058814,0.00007663,-0.00041555,-0.00009932,-0.00015905,0.00009 561,0.00020419,0.00012893,-0.00023905,-0.00006006,-0.00064375,0.000056 91,0.00027189,0.00031362,0.00009711,-0.00022993,0.00021809,0.00012254, 0.00008581,0.00000613,0.00018408,-0.00025708,-0.00096885,-0.00053460,0 .00096438,0.00331595,0.00198143,-0.00309779,-0.01787821,0.00666469,-0. 01527934,-0.00076883,-0.00250847,-0.00145885,-0.00068738,0.00060132,0. 00176303,0.00334255,-0.00323637,-0.00563561,-0.00147567,0.00032433,0.0 0129274,-0.00060379,-0.00035058,-0.00175719,-0.04859707,-0.07376670,-0 .42223585,-0.01204437,-0.01310091,-0.00006272,0.07751910,0.08381564,0. 44500198||0.00002225,-0.00000417,-0.00001738,0.00000071,0.00000100,0.0 0000235,-0.00002078,-0.00001390,0.00000723,0.00000081,0.00000060,0.000 00266,-0.00001522,0.00002134,-0.00000350,0.00000011,0.00000036,0.00000 016,0.00002975,-0.00001048,-0.00000674,-0.00000049,-0.00000055,-0.0000 0188,0.00002418,0.00000071,0.00002378,-0.00001829,-0.00000599,0.000015 08,-0.00000054,-0.00001123,-0.00002287,-0.00000273,0.00000559,0.000005 24,0.00000206,0.00000572,0.00000444,-0.00005778,0.00002059,-0.00001156 ,0.00000986,-0.00000884,-0.00000464,0.00000582,0.00000024,-0.00000620, 0.00000430,-0.00000566,-0.00000004,0.00001170,0.00000775,0.00001890,0. 00000431,-0.00000305,-0.00000503|||@ A SLIP OF THE FOOT YOU MAY SOON RECOVER, BUT A SLIP OF THE TONGUE YOU MAY NEVER GET OVER. -- BEN FRANKLIN 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 Feb 13 16:15:37 2018.