Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4544. 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 30-Nov-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\Extension\at3815PM6opte xtendoTS.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -1.42296 -0.36738 -0.78022 O -2.76931 -0.54208 -0.35713 O -0.70332 0.8021 -1.21999 C -0.05412 1.67587 1.12696 C 0.77868 1.57733 0.04928 C 1.56508 0.34594 -0.20534 C 1.0442 -0.90315 0.41308 C -0.14797 -0.74861 1.27024 C -0.53074 0.47201 1.74962 H 3.06229 1.30439 -1.38837 H -0.47104 2.62843 1.44205 H 1.0118 2.44393 -0.57142 C 2.68942 0.39707 -0.93497 C 1.61371 -2.10533 0.23393 H -0.57669 -1.66666 1.67682 H -1.28294 0.56021 2.53572 H 1.24586 -3.01188 0.68996 H 3.31624 -0.4612 -1.13001 H 2.4933 -2.26618 -0.37117 Add virtual bond connecting atoms C5 and O3 Dist= 3.97D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.422 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4419 calculate D2E/DX2 analytically ! ! R3 R(3,5) 2.0996 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.3655 calculate D2E/DX2 analytically ! ! R5 R(4,9) 1.4367 calculate D2E/DX2 analytically ! ! R6 R(4,11) 1.0865 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.4831 calculate D2E/DX2 analytically ! ! R8 R(5,12) 1.0912 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.4879 calculate D2E/DX2 analytically ! ! R10 R(6,13) 1.3413 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.4764 calculate D2E/DX2 analytically ! ! R12 R(7,14) 1.3423 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.3661 calculate D2E/DX2 analytically ! ! R14 R(8,15) 1.0918 calculate D2E/DX2 analytically ! ! R15 R(9,16) 1.0916 calculate D2E/DX2 analytically ! ! R16 R(10,13) 1.0807 calculate D2E/DX2 analytically ! ! R17 R(13,18) 1.0805 calculate D2E/DX2 analytically ! ! R18 R(14,17) 1.0794 calculate D2E/DX2 analytically ! ! R19 R(14,19) 1.0797 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 131.5238 calculate D2E/DX2 analytically ! ! A2 A(1,3,5) 117.8645 calculate D2E/DX2 analytically ! ! A3 A(5,4,9) 118.9392 calculate D2E/DX2 analytically ! ! A4 A(5,4,11) 121.7475 calculate D2E/DX2 analytically ! ! A5 A(9,4,11) 118.793 calculate D2E/DX2 analytically ! ! A6 A(3,5,4) 94.2014 calculate D2E/DX2 analytically ! ! A7 A(3,5,6) 87.9322 calculate D2E/DX2 analytically ! ! A8 A(3,5,12) 95.7483 calculate D2E/DX2 analytically ! ! A9 A(4,5,6) 121.2516 calculate D2E/DX2 analytically ! ! A10 A(4,5,12) 121.461 calculate D2E/DX2 analytically ! ! A11 A(6,5,12) 116.6456 calculate D2E/DX2 analytically ! ! A12 A(5,6,7) 116.1055 calculate D2E/DX2 analytically ! ! A13 A(5,6,13) 120.4114 calculate D2E/DX2 analytically ! ! A14 A(7,6,13) 123.4718 calculate D2E/DX2 analytically ! ! A15 A(6,7,8) 115.8546 calculate D2E/DX2 analytically ! ! A16 A(6,7,14) 123.2205 calculate D2E/DX2 analytically ! ! A17 A(8,7,14) 120.9192 calculate D2E/DX2 analytically ! ! A18 A(7,8,9) 121.5668 calculate D2E/DX2 analytically ! ! A19 A(7,8,15) 116.4406 calculate D2E/DX2 analytically ! ! A20 A(9,8,15) 120.7061 calculate D2E/DX2 analytically ! ! A21 A(4,9,8) 120.2424 calculate D2E/DX2 analytically ! ! A22 A(4,9,16) 118.2293 calculate D2E/DX2 analytically ! ! A23 A(8,9,16) 121.1971 calculate D2E/DX2 analytically ! ! A24 A(6,13,10) 123.3302 calculate D2E/DX2 analytically ! ! A25 A(6,13,18) 123.6535 calculate D2E/DX2 analytically ! ! A26 A(10,13,18) 113.0163 calculate D2E/DX2 analytically ! ! A27 A(7,14,17) 123.452 calculate D2E/DX2 analytically ! ! A28 A(7,14,19) 123.6347 calculate D2E/DX2 analytically ! ! A29 A(17,14,19) 112.9097 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,5) 109.7757 calculate D2E/DX2 analytically ! ! D2 D(1,3,5,4) -53.7933 calculate D2E/DX2 analytically ! ! D3 D(1,3,5,6) 67.397 calculate D2E/DX2 analytically ! ! D4 D(1,3,5,12) -176.0263 calculate D2E/DX2 analytically ! ! D5 D(9,4,5,3) 68.7034 calculate D2E/DX2 analytically ! ! D6 D(9,4,5,6) -21.426 calculate D2E/DX2 analytically ! ! D7 D(9,4,5,12) 168.0661 calculate D2E/DX2 analytically ! ! D8 D(11,4,5,3) -102.9201 calculate D2E/DX2 analytically ! ! D9 D(11,4,5,6) 166.9505 calculate D2E/DX2 analytically ! ! D10 D(11,4,5,12) -3.5574 calculate D2E/DX2 analytically ! ! D11 D(5,4,9,8) 0.3092 calculate D2E/DX2 analytically ! ! D12 D(5,4,9,16) -173.163 calculate D2E/DX2 analytically ! ! D13 D(11,4,9,8) 172.1829 calculate D2E/DX2 analytically ! ! D14 D(11,4,9,16) -1.2894 calculate D2E/DX2 analytically ! ! D15 D(3,5,6,7) -71.1523 calculate D2E/DX2 analytically ! ! D16 D(3,5,6,13) 110.0279 calculate D2E/DX2 analytically ! ! D17 D(4,5,6,7) 22.5081 calculate D2E/DX2 analytically ! ! D18 D(4,5,6,13) -156.3117 calculate D2E/DX2 analytically ! ! D19 D(12,5,6,7) -166.5469 calculate D2E/DX2 analytically ! ! D20 D(12,5,6,13) 14.6333 calculate D2E/DX2 analytically ! ! D21 D(5,6,7,8) -3.4702 calculate D2E/DX2 analytically ! ! D22 D(5,6,7,14) 177.3915 calculate D2E/DX2 analytically ! ! D23 D(13,6,7,8) 175.3096 calculate D2E/DX2 analytically ! ! D24 D(13,6,7,14) -3.8287 calculate D2E/DX2 analytically ! ! D25 D(5,6,13,10) -1.6741 calculate D2E/DX2 analytically ! ! D26 D(5,6,13,18) 178.2652 calculate D2E/DX2 analytically ! ! D27 D(7,6,13,10) 179.5965 calculate D2E/DX2 analytically ! ! D28 D(7,6,13,18) -0.4642 calculate D2E/DX2 analytically ! ! D29 D(6,7,8,9) -16.6938 calculate D2E/DX2 analytically ! ! D30 D(6,7,8,15) 176.1789 calculate D2E/DX2 analytically ! ! D31 D(14,7,8,9) 162.4659 calculate D2E/DX2 analytically ! ! D32 D(14,7,8,15) -4.6613 calculate D2E/DX2 analytically ! ! D33 D(6,7,14,17) 179.2582 calculate D2E/DX2 analytically ! ! D34 D(6,7,14,19) -0.008 calculate D2E/DX2 analytically ! ! D35 D(8,7,14,17) 0.1621 calculate D2E/DX2 analytically ! ! D36 D(8,7,14,19) -179.1041 calculate D2E/DX2 analytically ! ! D37 D(7,8,9,4) 19.1282 calculate D2E/DX2 analytically ! ! D38 D(7,8,9,16) -167.5964 calculate D2E/DX2 analytically ! ! D39 D(15,8,9,4) -174.2873 calculate D2E/DX2 analytically ! ! D40 D(15,8,9,16) -1.0118 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.422956 -0.367378 -0.780216 2 8 0 -2.769314 -0.542079 -0.357130 3 8 0 -0.703317 0.802100 -1.219988 4 6 0 -0.054122 1.675873 1.126958 5 6 0 0.778680 1.577325 0.049284 6 6 0 1.565075 0.345937 -0.205342 7 6 0 1.044203 -0.903145 0.413082 8 6 0 -0.147969 -0.748605 1.270240 9 6 0 -0.530735 0.472007 1.749621 10 1 0 3.062291 1.304390 -1.388372 11 1 0 -0.471040 2.628429 1.442053 12 1 0 1.011803 2.443931 -0.571418 13 6 0 2.689415 0.397073 -0.934971 14 6 0 1.613706 -2.105326 0.233932 15 1 0 -0.576693 -1.666661 1.676818 16 1 0 -1.282944 0.560207 2.535719 17 1 0 1.245864 -3.011879 0.689962 18 1 0 3.316239 -0.461198 -1.130012 19 1 0 2.493304 -2.266182 -0.371166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.422042 0.000000 3 O 1.441859 2.611453 0.000000 4 C 3.112217 3.807111 2.587100 0.000000 5 C 3.052399 4.152747 2.099605 1.365523 0.000000 6 C 3.125320 4.427024 2.526498 2.483053 1.483094 7 C 2.792468 3.907238 2.937449 2.892623 2.521028 8 C 2.444442 3.092319 2.985688 2.430521 2.785563 9 C 2.810819 3.236975 2.992879 1.436719 2.414009 10 H 4.825153 6.203267 3.802690 4.022054 2.712237 11 H 3.849608 4.309437 3.236648 1.086494 2.146258 12 H 3.724930 4.822761 2.461278 2.147229 1.091157 13 C 4.185682 5.568988 3.428690 3.662496 2.452073 14 C 3.642839 4.690838 3.991942 4.228074 3.780646 15 H 2.905394 3.195186 3.808188 3.427530 3.874190 16 H 3.446076 3.434080 3.807862 2.176998 3.386323 17 H 4.034527 4.828868 4.689739 4.884255 4.657201 18 H 4.753013 6.134969 4.214362 4.584792 3.462011 19 H 4.371484 5.537858 4.511456 4.926820 4.229570 6 7 8 9 10 6 C 0.000000 7 C 1.487939 0.000000 8 C 2.511948 1.476440 0.000000 9 C 2.868831 2.481493 1.366093 0.000000 10 H 2.135380 3.491579 4.646372 4.842489 0.000000 11 H 3.474111 3.978286 3.396800 2.179063 4.716865 12 H 2.200386 3.489012 3.863814 3.413961 2.484043 13 C 1.341310 2.492897 3.771774 4.193091 1.080663 14 C 2.490786 1.342262 2.453187 3.679482 4.044309 15 H 3.490021 2.192553 1.091759 2.140400 5.609344 16 H 3.958603 3.473125 2.145366 1.091580 5.901980 17 H 3.489755 2.136373 2.720644 4.051746 5.123383 18 H 2.138471 2.781835 4.224281 4.895137 1.802371 19 H 2.777098 2.138413 3.460286 4.597850 3.755987 11 12 13 14 15 11 H 0.000000 12 H 2.507375 0.000000 13 C 4.540668 2.671363 0.000000 14 C 5.311700 4.659036 2.964032 0.000000 15 H 4.302799 4.947206 4.663465 2.659360 0.000000 16 H 2.476456 4.297509 5.277494 4.560030 2.489065 17 H 5.943608 5.604617 4.042920 1.079402 2.470872 18 H 5.523115 3.749964 1.080545 2.731688 4.948369 19 H 6.002692 4.941671 2.729334 1.079681 3.738789 16 17 18 19 16 H 0.000000 17 H 4.749893 0.000000 18 H 5.969366 3.755627 0.000000 19 H 5.540623 1.799490 2.123920 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 16 0 1.422956 0.367378 -0.780216 2 8 0 2.769314 0.542078 -0.357130 3 8 0 0.703317 -0.802100 -1.219988 4 6 0 0.054122 -1.675873 1.126958 5 6 0 -0.778680 -1.577325 0.049284 6 6 0 -1.565075 -0.345937 -0.205342 7 6 0 -1.044203 0.903145 0.413082 8 6 0 0.147969 0.748605 1.270240 9 6 0 0.530735 -0.472007 1.749621 10 1 0 -3.062291 -1.304389 -1.388372 11 1 0 0.471039 -2.628429 1.442053 12 1 0 -1.011804 -2.443931 -0.571418 13 6 0 -2.689415 -0.397073 -0.934971 14 6 0 -1.613706 2.105326 0.233932 15 1 0 0.576693 1.666661 1.676818 16 1 0 1.282944 -0.560207 2.535719 17 1 0 -1.245863 3.011879 0.689962 18 1 0 -3.316239 0.461199 -1.130012 19 1 0 -2.493304 2.266182 -0.371166 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5041685 0.9290315 0.8571622 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 346.1793566146 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.329414866667E-02 A.U. after 20 cycles NFock= 19 Conv=0.42D-08 -V/T= 1.0001 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=1.70D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.98D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.59D-04 Max=3.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.84D-05 Max=9.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.13D-05 Max=3.48D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.87D-06 Max=8.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.97D-07 Max=4.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.68D-08 Max=6.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.72D-08 Max=1.80D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.62D-09 Max=3.90D-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 -- -1.17677 -1.10927 -1.08258 -1.01749 -0.99426 Alpha occ. eigenvalues -- -0.90425 -0.84538 -0.77212 -0.74187 -0.72061 Alpha occ. eigenvalues -- -0.63404 -0.60969 -0.59922 -0.57956 -0.54416 Alpha occ. eigenvalues -- -0.54233 -0.52907 -0.52510 -0.51267 -0.49261 Alpha occ. eigenvalues -- -0.47680 -0.45469 -0.44111 -0.43574 -0.42902 Alpha occ. eigenvalues -- -0.40374 -0.38149 -0.34758 -0.31848 Alpha virt. eigenvalues -- -0.03219 -0.01337 0.01641 0.02807 0.04451 Alpha virt. eigenvalues -- 0.08450 0.10269 0.13506 0.13547 0.14956 Alpha virt. eigenvalues -- 0.16301 0.17713 0.18932 0.19514 0.20443 Alpha virt. eigenvalues -- 0.20999 0.21220 0.21400 0.21770 0.22168 Alpha virt. eigenvalues -- 0.22243 0.22661 0.23430 0.28535 0.29488 Alpha virt. eigenvalues -- 0.29970 0.30633 0.33695 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.824729 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.612247 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.611961 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.293143 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.963878 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.982856 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.917003 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.292978 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.041055 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.841350 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.834198 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851534 13 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.338010 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.390771 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.832988 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.851631 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.839896 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841471 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.838301 Mulliken charges: 1 1 S 1.175271 2 O -0.612247 3 O -0.611961 4 C -0.293143 5 C 0.036122 6 C 0.017144 7 C 0.082997 8 C -0.292978 9 C -0.041055 10 H 0.158650 11 H 0.165802 12 H 0.148466 13 C -0.338010 14 C -0.390771 15 H 0.167012 16 H 0.148369 17 H 0.160104 18 H 0.158529 19 H 0.161699 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.175271 2 O -0.612247 3 O -0.611961 4 C -0.127341 5 C 0.184588 6 C 0.017144 7 C 0.082997 8 C -0.125966 9 C 0.107314 13 C -0.020830 14 C -0.068969 APT charges: 1 1 S 1.175271 2 O -0.612247 3 O -0.611961 4 C -0.293143 5 C 0.036122 6 C 0.017144 7 C 0.082997 8 C -0.292978 9 C -0.041055 10 H 0.158650 11 H 0.165802 12 H 0.148466 13 C -0.338010 14 C -0.390771 15 H 0.167012 16 H 0.148369 17 H 0.160104 18 H 0.158529 19 H 0.161699 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.175271 2 O -0.612247 3 O -0.611961 4 C -0.127341 5 C 0.184588 6 C 0.017144 7 C 0.082997 8 C -0.125966 9 C 0.107314 13 C -0.020830 14 C -0.068969 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0398 Y= 0.5082 Z= 0.1243 Tot= 2.1058 N-N= 3.461793566146D+02 E-N=-6.206164929568D+02 KE=-3.449226933001D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 88.928 11.151 95.990 32.013 4.531 61.520 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 16 -0.002932389 0.000953405 -0.004809961 2 8 -0.000003863 -0.000007616 0.000003851 3 8 -0.007812967 -0.004140318 -0.006626249 4 6 -0.000018217 -0.000013324 -0.000007750 5 6 0.007805421 0.004066113 0.006655260 6 6 0.000008073 0.000007059 0.000004132 7 6 0.000001056 0.000002218 -0.000007919 8 6 0.002967567 -0.000870836 0.004771482 9 6 0.000011492 -0.000004624 0.000009314 10 1 0.000000509 0.000000485 0.000002464 11 1 0.000015259 -0.000006434 0.000001869 12 1 -0.000006167 -0.000004109 -0.000000847 13 6 -0.000018584 -0.000000611 0.000006874 14 6 -0.000006970 0.000020571 0.000010509 15 1 -0.000000616 -0.000006649 -0.000000014 16 1 -0.000002746 0.000002043 -0.000008006 17 1 -0.000002402 0.000001158 -0.000003072 18 1 -0.000001710 0.000000013 0.000000655 19 1 -0.000002748 0.000001457 -0.000002590 ------------------------------------------------------------------- Cartesian Forces: Max 0.007812967 RMS 0.002327638 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015677979 RMS 0.002839102 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00536 0.00164 0.00529 0.01034 0.01173 Eigenvalues --- 0.01697 0.01799 0.01931 0.01999 0.02103 Eigenvalues --- 0.02265 0.02811 0.03556 0.03793 0.04425 Eigenvalues --- 0.04499 0.06126 0.07833 0.08440 0.08534 Eigenvalues --- 0.08611 0.10209 0.10540 0.10716 0.10821 Eigenvalues --- 0.11008 0.12852 0.13607 0.14948 0.15256 Eigenvalues --- 0.17783 0.17887 0.26033 0.26316 0.26858 Eigenvalues --- 0.26927 0.27268 0.27929 0.27948 0.28079 Eigenvalues --- 0.32493 0.37145 0.37899 0.39195 0.45776 Eigenvalues --- 0.49413 0.57270 0.60619 0.70701 0.75453 Eigenvalues --- 0.76920 Eigenvectors required to have negative eigenvalues: R3 D6 D37 D29 D17 1 0.72746 0.24030 -0.23258 0.22897 -0.22697 D31 D18 D9 D38 D5 1 0.20820 -0.20514 0.18059 -0.17988 0.10757 RFO step: Lambda0=9.404975838D-03 Lambda=-2.83103413D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.603 Iteration 1 RMS(Cart)= 0.06834712 RMS(Int)= 0.00794854 Iteration 2 RMS(Cart)= 0.01189823 RMS(Int)= 0.00095537 Iteration 3 RMS(Cart)= 0.00001399 RMS(Int)= 0.00095534 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00095534 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68727 0.00001 0.00000 0.00821 0.00821 2.69548 R2 2.72472 -0.00077 0.00000 0.03028 0.03028 2.75500 R3 3.96768 0.01568 0.00000 -0.26978 -0.26978 3.69789 R4 2.58046 0.00075 0.00000 0.02544 0.02521 2.60567 R5 2.71501 0.00087 0.00000 -0.02684 -0.02679 2.68822 R6 2.05318 -0.00001 0.00000 -0.00162 -0.00162 2.05156 R7 2.80264 0.00054 0.00000 0.00897 0.00864 2.81128 R8 2.06199 0.00000 0.00000 -0.00089 -0.00089 2.06110 R9 2.81180 0.00087 0.00000 0.00063 0.00058 2.81237 R10 2.53471 -0.00002 0.00000 -0.00226 -0.00226 2.53245 R11 2.79007 0.00034 0.00000 0.00134 0.00163 2.79170 R12 2.53651 -0.00003 0.00000 -0.00152 -0.00152 2.53498 R13 2.58154 0.00011 0.00000 0.02228 0.02256 2.60410 R14 2.06312 0.00001 0.00000 -0.00090 -0.00090 2.06222 R15 2.06279 0.00000 0.00000 0.00066 0.00066 2.06345 R16 2.04216 0.00000 0.00000 0.00004 0.00004 2.04220 R17 2.04193 0.00000 0.00000 0.00072 0.00072 2.04265 R18 2.03977 0.00000 0.00000 -0.00032 -0.00032 2.03946 R19 2.04030 0.00000 0.00000 -0.00057 -0.00057 2.03973 A1 2.29552 0.00002 0.00000 -0.03242 -0.03242 2.26310 A2 2.05712 0.01536 0.00000 0.03811 0.03811 2.09523 A3 2.07588 0.00110 0.00000 -0.01139 -0.01426 2.06162 A4 2.12489 -0.00073 0.00000 -0.00758 -0.00640 2.11849 A5 2.07333 -0.00017 0.00000 0.01490 0.01608 2.08941 A6 1.64412 0.00382 0.00000 0.07137 0.07244 1.71656 A7 1.53471 0.00346 0.00000 0.04298 0.04432 1.57902 A8 1.67112 -0.00556 0.00000 -0.02703 -0.02755 1.64357 A9 2.11624 -0.00186 0.00000 -0.02893 -0.03346 2.08278 A10 2.11989 0.00082 0.00000 0.00312 0.00296 2.12285 A11 2.03585 0.00073 0.00000 0.01134 0.01123 2.04708 A12 2.02642 0.00090 0.00000 -0.00968 -0.01238 2.01405 A13 2.10158 -0.00041 0.00000 0.00220 0.00354 2.10512 A14 2.15499 -0.00051 0.00000 0.00736 0.00869 2.16368 A15 2.02204 0.00038 0.00000 -0.00971 -0.01183 2.01021 A16 2.15060 -0.00019 0.00000 0.00222 0.00327 2.15387 A17 2.11044 -0.00020 0.00000 0.00744 0.00850 2.11894 A18 2.12174 -0.00072 0.00000 -0.01884 -0.02235 2.09939 A19 2.03227 0.00038 0.00000 0.00255 0.00156 2.03383 A20 2.10672 0.00045 0.00000 -0.00505 -0.00583 2.10089 A21 2.09863 0.00034 0.00000 -0.00586 -0.00817 2.09045 A22 2.06349 -0.00016 0.00000 0.01098 0.01190 2.07539 A23 2.11529 -0.00007 0.00000 -0.00812 -0.00714 2.10815 A24 2.15252 0.00000 0.00000 0.00154 0.00154 2.15406 A25 2.15816 0.00000 0.00000 -0.00187 -0.00187 2.15629 A26 1.97251 0.00000 0.00000 0.00033 0.00033 1.97283 A27 2.15464 0.00000 0.00000 -0.00044 -0.00044 2.15421 A28 2.15783 0.00000 0.00000 0.00020 0.00020 2.15803 A29 1.97065 0.00000 0.00000 0.00024 0.00024 1.97088 D1 1.91595 0.00000 0.00000 -0.08117 -0.08117 1.83478 D2 -0.93887 0.00111 0.00000 0.07621 0.07567 -0.86320 D3 1.17630 -0.00053 0.00000 0.05012 0.05073 1.22703 D4 -3.07224 0.00048 0.00000 0.06530 0.06523 -3.00701 D5 1.19910 0.00605 0.00000 -0.05837 -0.05892 1.14018 D6 -0.37395 -0.00019 0.00000 -0.14990 -0.14883 -0.52279 D7 2.93331 0.00203 0.00000 -0.04474 -0.04466 2.88864 D8 -1.79629 0.00447 0.00000 -0.02701 -0.02773 -1.82402 D9 2.91384 -0.00177 0.00000 -0.11855 -0.11764 2.79620 D10 -0.06209 0.00044 0.00000 -0.01339 -0.01347 -0.07556 D11 0.00540 0.00074 0.00000 0.00925 0.00941 0.01481 D12 -3.02226 -0.00039 0.00000 0.03927 0.03959 -2.98268 D13 3.00516 0.00222 0.00000 -0.02299 -0.02310 2.98206 D14 -0.02250 0.00110 0.00000 0.00703 0.00708 -0.01543 D15 -1.24184 -0.00626 0.00000 0.04341 0.04373 -1.19811 D16 1.92035 -0.00521 0.00000 0.04966 0.05015 1.97050 D17 0.39284 0.00030 0.00000 0.15285 0.15193 0.54477 D18 -2.72815 0.00136 0.00000 0.15911 0.15835 -2.56980 D19 -2.90679 -0.00178 0.00000 0.05201 0.05171 -2.85508 D20 0.25540 -0.00073 0.00000 0.05826 0.05813 0.31353 D21 -0.06057 -0.00103 0.00000 -0.02111 -0.02103 -0.08160 D22 3.09607 -0.00003 0.00000 -0.01743 -0.01720 3.07886 D23 3.05973 -0.00212 0.00000 -0.02765 -0.02778 3.03195 D24 -0.06682 -0.00112 0.00000 -0.02397 -0.02394 -0.09077 D25 -0.02922 -0.00056 0.00000 -0.00590 -0.00605 -0.03527 D26 3.11132 -0.00056 0.00000 -0.00893 -0.00909 3.10223 D27 3.13455 0.00056 0.00000 0.00105 0.00120 3.13575 D28 -0.00810 0.00056 0.00000 -0.00199 -0.00183 -0.00994 D29 -0.29136 0.00127 0.00000 -0.11474 -0.11422 -0.40558 D30 3.07490 0.00062 0.00000 -0.00909 -0.00880 3.06611 D31 2.83557 0.00029 0.00000 -0.11837 -0.11801 2.71755 D32 -0.08136 -0.00035 0.00000 -0.01273 -0.01259 -0.09395 D33 3.12865 -0.00052 0.00000 -0.00395 -0.00406 3.12458 D34 -0.00014 -0.00052 0.00000 -0.00361 -0.00373 -0.00387 D35 0.00283 0.00052 0.00000 0.00006 0.00017 0.00300 D36 -3.12596 0.00052 0.00000 0.00039 0.00051 -3.12545 D37 0.33385 -0.00114 0.00000 0.12736 0.12703 0.46088 D38 -2.92511 0.00001 0.00000 0.09771 0.09753 -2.82757 D39 -3.04189 -0.00049 0.00000 0.01811 0.01837 -3.02352 D40 -0.01766 0.00067 0.00000 -0.01154 -0.01113 -0.02879 Item Value Threshold Converged? Maximum Force 0.015678 0.000450 NO RMS Force 0.002839 0.000300 NO Maximum Displacement 0.246024 0.001800 NO RMS Displacement 0.069809 0.001200 NO Predicted change in Energy= 3.809846D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.460516 -0.358048 -0.742541 2 8 0 -2.810913 -0.411888 -0.286352 3 8 0 -0.674694 0.785033 -1.191178 4 6 0 -0.040425 1.655737 1.122670 5 6 0 0.707482 1.540282 -0.029964 6 6 0 1.553776 0.333558 -0.231822 7 6 0 1.036230 -0.919104 0.382877 8 6 0 -0.187248 -0.761412 1.195690 9 6 0 -0.505196 0.462775 1.742718 10 1 0 3.077589 1.330191 -1.347053 11 1 0 -0.410331 2.618173 1.462514 12 1 0 0.895823 2.397228 -0.677856 13 6 0 2.712695 0.416680 -0.899580 14 6 0 1.632776 -2.112306 0.241794 15 1 0 -0.627296 -1.675991 1.596682 16 1 0 -1.219811 0.538978 2.564810 17 1 0 1.266199 -3.018131 0.699887 18 1 0 3.380639 -0.420920 -1.043371 19 1 0 2.534711 -2.266016 -0.330873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.426388 0.000000 3 O 1.457884 2.610511 0.000000 4 C 3.090469 3.733098 2.552316 0.000000 5 C 2.968440 4.031849 1.956842 1.378862 0.000000 6 C 3.134502 4.428225 2.467847 2.474729 1.487664 7 C 2.795548 3.937721 2.882533 2.887263 2.515371 8 C 2.353859 3.033519 2.885522 2.422705 2.756912 9 C 2.786198 3.193508 2.956404 1.422543 2.402917 10 H 4.879547 6.231724 3.794881 3.990931 2.719608 11 H 3.850070 4.242947 3.236104 1.085637 2.153798 12 H 3.626026 4.667366 2.308505 2.160617 1.090685 13 C 4.247417 5.618970 3.419812 3.633790 2.457559 14 C 3.689823 4.787143 3.971448 4.215886 3.777753 15 H 2.811262 3.148326 3.719012 3.416068 3.843439 16 H 3.435282 3.400717 3.803306 2.172065 3.383772 17 H 4.073280 4.938422 4.669823 4.871453 4.650158 18 H 4.850900 6.237667 4.233426 4.550596 3.466854 19 H 4.446532 5.658222 4.511021 4.911646 4.232874 6 7 8 9 10 6 C 0.000000 7 C 1.488244 0.000000 8 C 2.503580 1.477305 0.000000 9 C 2.855673 2.476843 1.378029 0.000000 10 H 2.135188 3.495588 4.636756 4.809932 0.000000 11 H 3.456582 3.971207 3.397434 2.175604 4.660274 12 H 2.211467 3.484671 3.828868 3.400610 2.519225 13 C 1.340114 2.497909 3.766660 4.163975 1.080686 14 C 2.492549 1.341455 2.459130 3.668071 4.057426 15 H 3.484076 2.193973 1.091280 2.147221 5.606147 16 H 3.944125 3.460716 2.152136 1.091932 5.864838 17 H 3.490644 2.135250 2.729672 4.042529 5.136049 18 H 2.136651 2.789019 4.226009 4.862399 1.802901 19 H 2.780257 2.137535 3.464576 4.581170 3.776248 11 12 13 14 15 11 H 0.000000 12 H 2.517149 0.000000 13 C 4.492143 2.696805 0.000000 14 C 5.295458 4.660982 2.977370 0.000000 15 H 4.301735 4.907600 4.665419 2.670958 0.000000 16 H 2.488647 4.294634 5.242285 4.534640 2.488862 17 H 5.929610 5.600131 4.055684 1.079234 2.488152 18 H 5.466901 3.774900 1.080925 2.750902 4.960708 19 H 5.978697 4.955018 2.748084 1.079380 3.749918 16 17 18 19 16 H 0.000000 17 H 4.723474 0.000000 18 H 5.924906 3.775620 0.000000 19 H 5.509029 1.799240 2.151192 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 16 0 1.430651 0.359619 -0.785486 2 8 0 2.784708 0.473521 -0.351739 3 8 0 0.670222 -0.826381 -1.160422 4 6 0 0.088455 -1.585614 1.205889 5 6 0 -0.676607 -1.552863 0.059212 6 6 0 -1.557404 -0.381463 -0.196056 7 6 0 -1.065999 0.915990 0.342466 8 6 0 0.171316 0.834920 1.145528 9 6 0 0.528775 -0.348836 1.753728 10 1 0 -3.067749 -1.476961 -1.234213 11 1 0 0.488245 -2.518065 1.592297 12 1 0 -0.849976 -2.448550 -0.538518 13 6 0 -2.721922 -0.531156 -0.842117 14 6 0 -1.696037 2.083729 0.145134 15 1 0 0.591655 1.781213 1.490113 16 1 0 1.255381 -0.361337 2.568715 17 1 0 -1.348190 3.022486 0.548229 18 1 0 -3.413827 0.279623 -1.021853 19 1 0 -2.608847 2.182335 -0.422419 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5550548 0.9301289 0.8536241 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 347.3100521147 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\Extension\at3815PM6optextendoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999583 0.027359 -0.002046 -0.008967 Ang= 3.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.658047779211E-02 A.U. after 16 cycles NFock= 15 Conv=0.86D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001194156 -0.002604854 0.000588990 2 8 -0.000125478 -0.000205859 0.000314921 3 8 -0.002229433 0.001711026 -0.004018526 4 6 -0.004740400 -0.001151993 0.003105467 5 6 0.006394684 0.001304580 0.000411396 6 6 0.000815846 -0.000807738 -0.000889531 7 6 -0.000093314 0.000138699 -0.000369212 8 6 0.001401578 -0.003577708 0.001044145 9 6 -0.000823575 0.004765804 -0.000581696 10 1 -0.000005011 -0.000001553 0.000020987 11 1 0.000002213 -0.000135147 0.000241766 12 1 0.000746233 0.000574600 0.000144121 13 6 -0.000242642 -0.000115956 0.000002161 14 6 -0.000184208 0.000122199 -0.000258204 15 1 0.000148149 -0.000134677 0.000265153 16 1 0.000224173 0.000113316 0.000073093 17 1 -0.000016768 0.000012968 -0.000008742 18 1 -0.000044559 -0.000011589 -0.000050606 19 1 -0.000033331 0.000003882 -0.000035682 ------------------------------------------------------------------- Cartesian Forces: Max 0.006394684 RMS 0.001633985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004779492 RMS 0.000956838 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.01949 0.00189 0.00577 0.01040 0.01317 Eigenvalues --- 0.01702 0.01799 0.01931 0.02003 0.02116 Eigenvalues --- 0.02278 0.02810 0.03615 0.03796 0.04425 Eigenvalues --- 0.04500 0.06136 0.07806 0.08450 0.08534 Eigenvalues --- 0.08611 0.10196 0.10521 0.10708 0.10817 Eigenvalues --- 0.10973 0.12846 0.13548 0.14946 0.15236 Eigenvalues --- 0.17743 0.17881 0.26032 0.26315 0.26858 Eigenvalues --- 0.26926 0.27265 0.27921 0.27947 0.28079 Eigenvalues --- 0.32394 0.37098 0.37847 0.39189 0.45768 Eigenvalues --- 0.49412 0.57241 0.60523 0.70670 0.75453 Eigenvalues --- 0.76918 Eigenvectors required to have negative eigenvalues: R3 D37 D6 D29 D17 1 -0.74837 0.22339 -0.21587 -0.21428 0.20801 D31 D18 D38 D9 R2 1 -0.18928 0.18766 0.18277 -0.17555 0.11583 RFO step: Lambda0=7.746666056D-04 Lambda=-3.22903137D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04022909 RMS(Int)= 0.00052898 Iteration 2 RMS(Cart)= 0.00098812 RMS(Int)= 0.00018037 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00018037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69548 0.00023 0.00000 0.00883 0.00883 2.70431 R2 2.75500 0.00319 0.00000 0.03225 0.03225 2.78725 R3 3.69789 0.00478 0.00000 -0.12743 -0.12743 3.57047 R4 2.60567 0.00434 0.00000 0.02462 0.02458 2.63025 R5 2.68822 -0.00195 0.00000 -0.02698 -0.02693 2.66129 R6 2.05156 -0.00004 0.00000 -0.00134 -0.00134 2.05022 R7 2.81128 0.00100 0.00000 0.00503 0.00487 2.81615 R8 2.06110 0.00049 0.00000 0.00162 0.00162 2.06272 R9 2.81237 0.00058 0.00000 0.00011 0.00006 2.81244 R10 2.53245 -0.00025 0.00000 -0.00169 -0.00169 2.53076 R11 2.79170 0.00078 0.00000 0.00224 0.00235 2.79406 R12 2.53498 -0.00020 0.00000 -0.00069 -0.00069 2.53430 R13 2.60410 0.00331 0.00000 0.02406 0.02415 2.62824 R14 2.06222 0.00015 0.00000 0.00053 0.00053 2.06275 R15 2.06345 -0.00008 0.00000 0.00046 0.00046 2.06392 R16 2.04220 -0.00001 0.00000 0.00028 0.00028 2.04248 R17 2.04265 -0.00001 0.00000 0.00072 0.00072 2.04337 R18 2.03946 -0.00001 0.00000 0.00000 0.00000 2.03946 R19 2.03973 -0.00001 0.00000 -0.00037 -0.00037 2.03936 A1 2.26310 0.00063 0.00000 -0.02804 -0.02804 2.23507 A2 2.09523 -0.00092 0.00000 -0.00235 -0.00235 2.09288 A3 2.06162 0.00014 0.00000 -0.00788 -0.00816 2.05346 A4 2.11849 0.00017 0.00000 -0.00386 -0.00376 2.11474 A5 2.08941 -0.00021 0.00000 0.01316 0.01330 2.10271 A6 1.71656 -0.00045 0.00000 0.00081 0.00102 1.71758 A7 1.57902 0.00029 0.00000 0.03317 0.03322 1.61224 A8 1.64357 -0.00003 0.00000 0.01614 0.01606 1.65963 A9 2.08278 0.00000 0.00000 -0.01090 -0.01166 2.07112 A10 2.12285 -0.00010 0.00000 -0.00478 -0.00499 2.11786 A11 2.04708 0.00016 0.00000 0.00277 0.00232 2.04940 A12 2.01405 -0.00018 0.00000 -0.00749 -0.00792 2.00613 A13 2.10512 0.00020 0.00000 0.00241 0.00261 2.10773 A14 2.16368 -0.00002 0.00000 0.00494 0.00515 2.16883 A15 2.01021 0.00064 0.00000 -0.00470 -0.00488 2.00533 A16 2.15387 -0.00041 0.00000 -0.00023 -0.00016 2.15371 A17 2.11894 -0.00024 0.00000 0.00509 0.00516 2.12411 A18 2.09939 -0.00006 0.00000 -0.00758 -0.00814 2.09125 A19 2.03383 0.00007 0.00000 -0.00090 -0.00153 2.03230 A20 2.10089 0.00017 0.00000 -0.00932 -0.00979 2.09110 A21 2.09045 0.00020 0.00000 -0.00129 -0.00144 2.08901 A22 2.07539 -0.00016 0.00000 0.01045 0.01050 2.08590 A23 2.10815 0.00004 0.00000 -0.00895 -0.00886 2.09928 A24 2.15406 -0.00001 0.00000 0.00110 0.00110 2.15516 A25 2.15629 -0.00001 0.00000 -0.00125 -0.00125 2.15504 A26 1.97283 0.00001 0.00000 0.00015 0.00015 1.97298 A27 2.15421 -0.00001 0.00000 -0.00038 -0.00038 2.15383 A28 2.15803 0.00000 0.00000 0.00040 0.00040 2.15843 A29 1.97088 0.00002 0.00000 -0.00001 -0.00001 1.97087 D1 1.83478 -0.00047 0.00000 0.00197 0.00197 1.83676 D2 -0.86320 -0.00069 0.00000 -0.02667 -0.02656 -0.88976 D3 1.22703 -0.00067 0.00000 -0.03189 -0.03221 1.19482 D4 -3.00701 -0.00049 0.00000 -0.02549 -0.02528 -3.03229 D5 1.14018 0.00092 0.00000 -0.00646 -0.00647 1.13371 D6 -0.52279 0.00084 0.00000 -0.04337 -0.04322 -0.56601 D7 2.88864 0.00056 0.00000 0.01223 0.01218 2.90082 D8 -1.82402 0.00029 0.00000 -0.01693 -0.01690 -1.84092 D9 2.79620 0.00020 0.00000 -0.05384 -0.05366 2.74254 D10 -0.07556 -0.00008 0.00000 0.00176 0.00174 -0.07381 D11 0.01481 -0.00005 0.00000 -0.01100 -0.01096 0.00384 D12 -2.98268 -0.00062 0.00000 -0.01189 -0.01182 -2.99450 D13 2.98206 0.00062 0.00000 -0.00245 -0.00238 2.97968 D14 -0.01543 0.00005 0.00000 -0.00334 -0.00324 -0.01866 D15 -1.19811 -0.00048 0.00000 0.04546 0.04556 -1.15255 D16 1.97050 -0.00027 0.00000 0.05116 0.05130 2.02179 D17 0.54477 -0.00083 0.00000 0.06420 0.06413 0.60890 D18 -2.56980 -0.00062 0.00000 0.06990 0.06987 -2.49994 D19 -2.85508 -0.00060 0.00000 0.00994 0.00989 -2.84520 D20 0.31353 -0.00039 0.00000 0.01564 0.01562 0.32915 D21 -0.08160 -0.00015 0.00000 -0.03068 -0.03056 -0.11217 D22 3.07886 0.00004 0.00000 -0.04026 -0.04010 3.03877 D23 3.03195 -0.00036 0.00000 -0.03665 -0.03658 2.99537 D24 -0.09077 -0.00018 0.00000 -0.04623 -0.04611 -0.13688 D25 -0.03527 -0.00010 0.00000 -0.00417 -0.00422 -0.03949 D26 3.10223 -0.00006 0.00000 -0.00374 -0.00379 3.09844 D27 3.13575 0.00013 0.00000 0.00224 0.00229 3.13804 D28 -0.00994 0.00017 0.00000 0.00267 0.00272 -0.00722 D29 -0.40558 0.00092 0.00000 -0.01976 -0.01960 -0.42518 D30 3.06611 0.00032 0.00000 0.03986 0.04001 3.10611 D31 2.71755 0.00074 0.00000 -0.01046 -0.01031 2.70724 D32 -0.09395 0.00013 0.00000 0.04917 0.04930 -0.04464 D33 3.12458 -0.00008 0.00000 0.00023 0.00023 3.12481 D34 -0.00387 -0.00013 0.00000 -0.00077 -0.00077 -0.00464 D35 0.00300 0.00010 0.00000 -0.00982 -0.00982 -0.00682 D36 -3.12545 0.00005 0.00000 -0.01082 -0.01083 -3.13627 D37 0.46088 -0.00096 0.00000 0.04409 0.04409 0.50497 D38 -2.82757 -0.00040 0.00000 0.04664 0.04659 -2.78099 D39 -3.02352 -0.00035 0.00000 -0.01622 -0.01597 -3.03948 D40 -0.02879 0.00022 0.00000 -0.01367 -0.01347 -0.04225 Item Value Threshold Converged? Maximum Force 0.004779 0.000450 NO RMS Force 0.000957 0.000300 NO Maximum Displacement 0.158017 0.001800 NO RMS Displacement 0.040165 0.001200 NO Predicted change in Energy= 2.373844D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.439614 -0.384738 -0.692897 2 8 0 -2.783568 -0.423009 -0.202733 3 8 0 -0.676072 0.786511 -1.162632 4 6 0 -0.053142 1.656989 1.102468 5 6 0 0.679390 1.526106 -0.073784 6 6 0 1.553216 0.330793 -0.242524 7 6 0 1.025223 -0.922894 0.361183 8 6 0 -0.207684 -0.757712 1.160414 9 6 0 -0.505160 0.477746 1.725653 10 1 0 3.105836 1.345820 -1.299812 11 1 0 -0.399874 2.626986 1.442984 12 1 0 0.868575 2.382821 -0.723181 13 6 0 2.736039 0.429027 -0.862841 14 6 0 1.613977 -2.118666 0.212777 15 1 0 -0.636140 -1.666742 1.586553 16 1 0 -1.196190 0.545608 2.568698 17 1 0 1.239524 -3.025283 0.662863 18 1 0 3.421153 -0.399936 -0.975356 19 1 0 2.516001 -2.274608 -0.358777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.431062 0.000000 3 O 1.474948 2.612639 0.000000 4 C 3.051932 3.672216 2.505285 0.000000 5 C 2.919727 3.975898 1.889410 1.391870 0.000000 6 C 3.109960 4.401988 2.454385 2.479553 1.490241 7 C 2.734249 3.882625 2.852802 2.892779 2.511254 8 C 2.256441 2.933492 2.828525 2.420336 2.743351 9 C 2.732484 3.117880 2.909766 1.408295 2.395870 10 H 4.901458 6.246393 3.825503 3.980819 2.724571 11 H 3.835822 4.206288 3.202010 1.084928 2.162714 12 H 3.603892 4.634836 2.264345 2.170112 1.091544 13 C 4.257602 5.623857 3.443860 3.626274 2.460893 14 C 3.626454 4.731417 3.946660 4.222133 3.773584 15 H 2.735872 3.059389 3.684842 3.409019 3.831660 16 H 3.400411 3.337487 3.775100 2.166000 3.385541 17 H 3.998543 4.868917 4.640228 4.877286 4.644518 18 H 4.868991 6.252683 4.269658 4.540817 3.469832 19 H 4.396605 5.615888 4.495104 4.918657 4.230814 6 7 8 9 10 6 C 0.000000 7 C 1.488277 0.000000 8 C 2.500769 1.478551 0.000000 9 C 2.851706 2.483071 1.390807 0.000000 10 H 2.135127 3.497845 4.632167 4.790228 0.000000 11 H 3.453693 3.975279 3.401906 2.170304 4.631881 12 H 2.215984 3.482547 3.816964 3.393118 2.532432 13 C 1.339221 2.500564 3.763963 4.148258 1.080834 14 C 2.492155 1.341092 2.463465 3.677077 4.064016 15 H 3.482663 2.194303 1.091560 2.152982 5.604375 16 H 3.938064 3.458944 2.158483 1.092178 5.840645 17 H 3.490183 2.134708 2.735662 4.055202 5.142155 18 H 2.135462 2.792903 4.225870 4.845793 1.803430 19 H 2.780033 2.137263 3.468051 4.587779 3.786944 11 12 13 14 15 11 H 0.000000 12 H 2.522073 0.000000 13 C 4.470101 2.706333 0.000000 14 C 5.300021 4.657792 2.984412 0.000000 15 H 4.302619 4.898775 4.665123 2.674794 0.000000 16 H 2.496695 4.298264 5.220295 4.532743 2.484503 17 H 5.936696 5.595205 4.061969 1.079235 2.493382 18 H 5.441587 3.784572 1.081305 2.762531 4.962842 19 H 5.981161 4.953629 2.759010 1.079184 3.753639 16 17 18 19 16 H 0.000000 17 H 4.724000 0.000000 18 H 5.896968 3.786254 0.000000 19 H 5.504915 1.799071 2.171143 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 16 0 1.396132 0.377937 -0.776890 2 8 0 2.756574 0.461004 -0.340731 3 8 0 0.637781 -0.825919 -1.165610 4 6 0 0.116887 -1.606058 1.157427 5 6 0 -0.661626 -1.539938 0.005539 6 6 0 -1.563617 -0.368496 -0.181427 7 6 0 -1.037136 0.919564 0.346482 8 6 0 0.227806 0.811151 1.104297 9 6 0 0.569599 -0.392807 1.710933 10 1 0 -3.135358 -1.455881 -1.133263 11 1 0 0.494437 -2.553935 1.526282 12 1 0 -0.858820 -2.427649 -0.598241 13 6 0 -2.766822 -0.514432 -0.751089 14 6 0 -1.653553 2.097278 0.168868 15 1 0 0.654689 1.745378 1.473747 16 1 0 1.292947 -0.411419 2.529024 17 1 0 -1.279679 3.029223 0.564400 18 1 0 -3.471230 0.296811 -0.873219 19 1 0 -2.579183 2.212230 -0.373934 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5853987 0.9502525 0.8583722 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 348.5450107246 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\Extension\at3815PM6optextendoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999933 -0.007228 -0.008576 0.003014 Ang= -1.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.607547827173E-02 A.U. after 16 cycles NFock= 15 Conv=0.44D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.002135998 -0.005976637 0.003388289 2 8 -0.001291714 -0.000042409 0.000263158 3 8 0.007343583 0.007762252 -0.000084164 4 6 -0.005033007 -0.002452933 0.006895381 5 6 -0.001822495 -0.002503340 -0.008691889 6 6 0.001517992 -0.000613733 0.000203964 7 6 0.001746149 -0.000286573 0.000826961 8 6 -0.001099372 -0.004716177 -0.005460092 9 6 -0.000262179 0.008507931 0.001569392 10 1 0.000022342 0.000016872 0.000041083 11 1 0.000206378 0.000078324 0.000285195 12 1 0.000717957 0.000589112 0.000224855 13 6 -0.000334389 -0.000196896 -0.000208119 14 6 -0.000134061 0.000228537 -0.000172403 15 1 0.000350259 -0.000355387 0.000884737 16 1 0.000280818 0.000028749 0.000204123 17 1 0.000010638 -0.000005838 0.000032090 18 1 -0.000040287 -0.000038520 -0.000102427 19 1 -0.000042614 -0.000023334 -0.000100134 ------------------------------------------------------------------- Cartesian Forces: Max 0.008691889 RMS 0.002868337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007717028 RMS 0.001569866 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.05875 0.00442 0.00870 0.01053 0.01340 Eigenvalues --- 0.01702 0.01806 0.01933 0.01997 0.02090 Eigenvalues --- 0.02301 0.02807 0.03631 0.03995 0.04426 Eigenvalues --- 0.04511 0.06174 0.07749 0.08434 0.08533 Eigenvalues --- 0.08609 0.10159 0.10496 0.10707 0.10814 Eigenvalues --- 0.10933 0.12828 0.13502 0.14944 0.15225 Eigenvalues --- 0.17704 0.17877 0.26031 0.26302 0.26857 Eigenvalues --- 0.26926 0.27259 0.27913 0.27946 0.28078 Eigenvalues --- 0.31204 0.37058 0.37784 0.39177 0.45754 Eigenvalues --- 0.49368 0.57208 0.60452 0.70221 0.75452 Eigenvalues --- 0.76902 Eigenvectors required to have negative eigenvalues: R3 D37 R2 D17 D29 1 0.76904 -0.19551 -0.18319 -0.17519 0.17260 D38 D6 D18 D9 R5 1 -0.17228 0.16733 -0.15486 0.15414 0.13920 RFO step: Lambda0=1.354894777D-03 Lambda=-5.30752027D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02421451 RMS(Int)= 0.00025918 Iteration 2 RMS(Cart)= 0.00038794 RMS(Int)= 0.00010555 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00010555 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70431 0.00130 0.00000 -0.00310 -0.00310 2.70121 R2 2.78725 0.00772 0.00000 -0.00837 -0.00837 2.77888 R3 3.57047 -0.00555 0.00000 0.10383 0.10383 3.67430 R4 2.63025 0.00654 0.00000 -0.00687 -0.00690 2.62335 R5 2.66129 -0.00386 0.00000 0.00789 0.00790 2.66919 R6 2.05022 0.00009 0.00000 0.00076 0.00076 2.05098 R7 2.81615 0.00118 0.00000 -0.00268 -0.00272 2.81343 R8 2.06272 0.00045 0.00000 -0.00001 -0.00001 2.06271 R9 2.81244 -0.00021 0.00000 -0.00034 -0.00035 2.81209 R10 2.53076 -0.00020 0.00000 0.00085 0.00085 2.53161 R11 2.79406 0.00098 0.00000 -0.00128 -0.00124 2.79282 R12 2.53430 -0.00022 0.00000 0.00054 0.00054 2.53483 R13 2.62824 0.00644 0.00000 -0.00656 -0.00653 2.62172 R14 2.06275 0.00050 0.00000 0.00015 0.00015 2.06290 R15 2.06392 -0.00002 0.00000 -0.00041 -0.00041 2.06351 R16 2.04248 0.00001 0.00000 -0.00004 -0.00004 2.04244 R17 2.04337 0.00001 0.00000 -0.00027 -0.00027 2.04310 R18 2.03946 0.00001 0.00000 0.00007 0.00007 2.03953 R19 2.03936 0.00002 0.00000 0.00022 0.00022 2.03958 A1 2.23507 -0.00006 0.00000 0.01078 0.01078 2.24585 A2 2.09288 -0.00333 0.00000 -0.01118 -0.01118 2.08170 A3 2.05346 -0.00048 0.00000 0.00720 0.00685 2.06032 A4 2.11474 0.00039 0.00000 0.00038 0.00051 2.11525 A5 2.10271 0.00009 0.00000 -0.00571 -0.00558 2.09714 A6 1.71758 -0.00080 0.00000 -0.01691 -0.01678 1.70081 A7 1.61224 -0.00040 0.00000 -0.01753 -0.01740 1.59484 A8 1.65963 0.00127 0.00000 0.00618 0.00613 1.66575 A9 2.07112 0.00042 0.00000 0.01242 0.01193 2.08306 A10 2.11786 -0.00010 0.00000 -0.00056 -0.00056 2.11731 A11 2.04940 -0.00035 0.00000 -0.00292 -0.00291 2.04649 A12 2.00613 -0.00020 0.00000 0.00603 0.00570 2.01182 A13 2.10773 0.00023 0.00000 -0.00201 -0.00185 2.10587 A14 2.16883 -0.00002 0.00000 -0.00387 -0.00371 2.16512 A15 2.00533 0.00011 0.00000 0.00546 0.00522 2.01055 A16 2.15371 -0.00018 0.00000 -0.00182 -0.00170 2.15201 A17 2.12411 0.00007 0.00000 -0.00361 -0.00349 2.12061 A18 2.09125 0.00021 0.00000 0.00865 0.00829 2.09955 A19 2.03230 -0.00018 0.00000 0.00070 0.00061 2.03291 A20 2.09110 -0.00035 0.00000 0.00207 0.00201 2.09311 A21 2.08901 -0.00035 0.00000 0.00347 0.00320 2.09221 A22 2.08590 0.00014 0.00000 -0.00377 -0.00367 2.08223 A23 2.09928 0.00021 0.00000 0.00169 0.00179 2.10108 A24 2.15516 0.00000 0.00000 -0.00057 -0.00057 2.15459 A25 2.15504 0.00000 0.00000 0.00066 0.00066 2.15570 A26 1.97298 0.00000 0.00000 -0.00009 -0.00009 1.97289 A27 2.15383 0.00000 0.00000 0.00018 0.00018 2.15400 A28 2.15843 0.00000 0.00000 -0.00007 -0.00007 2.15836 A29 1.97087 0.00000 0.00000 -0.00011 -0.00011 1.97077 D1 1.83676 0.00041 0.00000 0.01321 0.01321 1.84996 D2 -0.88976 0.00014 0.00000 -0.00446 -0.00445 -0.89422 D3 1.19482 0.00039 0.00000 0.00260 0.00260 1.19742 D4 -3.03229 0.00011 0.00000 -0.00192 -0.00192 -3.03421 D5 1.13371 -0.00095 0.00000 0.02079 0.02076 1.15447 D6 -0.56601 -0.00012 0.00000 0.04806 0.04817 -0.51784 D7 2.90082 0.00003 0.00000 0.01707 0.01709 2.91791 D8 -1.84092 -0.00093 0.00000 0.00875 0.00869 -1.83224 D9 2.74254 -0.00010 0.00000 0.03602 0.03610 2.77864 D10 -0.07381 0.00005 0.00000 0.00503 0.00502 -0.06879 D11 0.00384 -0.00023 0.00000 -0.00331 -0.00330 0.00054 D12 -2.99450 -0.00021 0.00000 -0.01439 -0.01436 -3.00886 D13 2.97968 -0.00022 0.00000 0.00924 0.00923 2.98892 D14 -0.01866 -0.00020 0.00000 -0.00183 -0.00183 -0.02049 D15 -1.15255 0.00121 0.00000 -0.02219 -0.02213 -1.17469 D16 2.02179 0.00089 0.00000 -0.02683 -0.02677 1.99503 D17 0.60890 0.00013 0.00000 -0.04969 -0.04977 0.55913 D18 -2.49994 -0.00019 0.00000 -0.05433 -0.05441 -2.55434 D19 -2.84520 0.00002 0.00000 -0.01962 -0.01964 -2.86484 D20 0.32915 -0.00030 0.00000 -0.02426 -0.02428 0.30487 D21 -0.11217 0.00040 0.00000 0.00751 0.00755 -0.10462 D22 3.03877 -0.00006 0.00000 0.00317 0.00321 3.04198 D23 2.99537 0.00073 0.00000 0.01239 0.01241 3.00778 D24 -0.13688 0.00027 0.00000 0.00805 0.00807 -0.12881 D25 -0.03949 0.00022 0.00000 0.00380 0.00378 -0.03571 D26 3.09844 0.00027 0.00000 0.00461 0.00459 3.10303 D27 3.13804 -0.00013 0.00000 -0.00149 -0.00147 3.13658 D28 -0.00722 -0.00007 0.00000 -0.00068 -0.00066 -0.00787 D29 -0.42518 -0.00077 0.00000 0.03559 0.03566 -0.38953 D30 3.10611 0.00018 0.00000 0.00421 0.00423 3.11034 D31 2.70724 -0.00032 0.00000 0.03985 0.03992 2.74716 D32 -0.04464 0.00063 0.00000 0.00847 0.00849 -0.03616 D33 3.12481 0.00022 0.00000 0.00266 0.00265 3.12746 D34 -0.00464 0.00015 0.00000 0.00301 0.00299 -0.00164 D35 -0.00682 -0.00027 0.00000 -0.00201 -0.00200 -0.00882 D36 -3.13627 -0.00034 0.00000 -0.00166 -0.00165 -3.13793 D37 0.50497 0.00060 0.00000 -0.04041 -0.04045 0.46452 D38 -2.78099 0.00057 0.00000 -0.02970 -0.02972 -2.81071 D39 -3.03948 -0.00035 0.00000 -0.00821 -0.00819 -3.04767 D40 -0.04225 -0.00037 0.00000 0.00250 0.00254 -0.03971 Item Value Threshold Converged? Maximum Force 0.007717 0.000450 NO RMS Force 0.001570 0.000300 NO Maximum Displacement 0.074147 0.001800 NO RMS Displacement 0.024208 0.001200 NO Predicted change in Energy= 4.251697D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.442806 -0.383332 -0.716188 2 8 0 -2.790001 -0.441829 -0.241970 3 8 0 -0.683565 0.785446 -1.185168 4 6 0 -0.060091 1.660998 1.106605 5 6 0 0.701788 1.538235 -0.047353 6 6 0 1.557857 0.334242 -0.231938 7 6 0 1.032153 -0.918211 0.375861 8 6 0 -0.190435 -0.757266 1.190445 9 6 0 -0.512465 0.478448 1.732716 10 1 0 3.099364 1.335219 -1.318613 11 1 0 -0.423243 2.627821 1.440250 12 1 0 0.904919 2.398893 -0.687243 13 6 0 2.728916 0.421053 -0.876769 14 6 0 1.613740 -2.116028 0.213757 15 1 0 -0.611403 -1.667570 1.621504 16 1 0 -1.214486 0.549869 2.566051 17 1 0 1.241246 -3.023417 0.664003 18 1 0 3.402137 -0.414869 -1.006848 19 1 0 2.507865 -2.272883 -0.370048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.429419 0.000000 3 O 1.470521 2.613982 0.000000 4 C 3.068185 3.700398 2.531310 0.000000 5 C 2.956187 4.018845 1.944355 1.388218 0.000000 6 C 3.123042 4.416589 2.477137 2.483895 1.488801 7 C 2.757551 3.900963 2.878011 2.894703 2.514434 8 C 2.311603 2.984804 2.875183 2.423225 2.756362 9 C 2.757776 3.151740 2.938975 1.412475 2.401293 10 H 4.893632 6.245132 3.824997 3.996244 2.721339 11 H 3.841454 4.225418 3.217908 1.085332 2.160059 12 H 3.640525 4.681923 2.318279 2.166476 1.091537 13 C 4.251597 5.621919 3.445709 3.640026 2.458713 14 C 3.634489 4.733240 3.956407 4.226679 3.775378 15 H 2.793797 3.117894 3.728258 3.412980 3.845354 16 H 3.419954 3.369079 3.795921 2.167307 3.388046 17 H 4.009877 4.871995 4.650996 4.881918 4.648194 18 H 4.853756 6.239257 4.262102 4.556635 3.468015 19 H 4.392950 5.606829 4.494777 4.924461 4.229736 6 7 8 9 10 6 C 0.000000 7 C 1.488094 0.000000 8 C 2.504215 1.477894 0.000000 9 C 2.857778 2.485469 1.387353 0.000000 10 H 2.135195 3.496076 4.636447 4.805203 0.000000 11 H 3.461427 3.978120 3.402266 2.171014 4.657350 12 H 2.212784 3.485621 3.832343 3.399013 2.519051 13 C 1.339671 2.498343 3.766221 4.161640 1.080813 14 C 2.491102 1.341375 2.460733 3.682294 4.057873 15 H 3.485425 2.194183 1.091641 2.151174 5.606319 16 H 3.944759 3.464040 2.156287 1.091962 5.858045 17 H 3.489530 2.135096 2.731720 4.059643 5.136250 18 H 2.136122 2.789635 4.225152 4.860795 1.803240 19 H 2.778252 2.137578 3.465985 4.594978 3.777306 11 12 13 14 15 11 H 0.000000 12 H 2.518461 0.000000 13 C 4.491603 2.697171 0.000000 14 C 5.306382 4.658190 2.978195 0.000000 15 H 4.303329 4.915858 4.664916 2.670979 0.000000 16 H 2.492263 4.300545 5.236412 4.543034 2.484535 17 H 5.942186 5.598251 4.056046 1.079272 2.487456 18 H 5.466240 3.775646 1.081163 2.753576 4.958426 19 H 5.990448 4.949296 2.750077 1.079300 3.750001 16 17 18 19 16 H 0.000000 17 H 4.734636 0.000000 18 H 5.916885 3.776997 0.000000 19 H 5.517653 1.799134 2.158113 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 16 0 1.407429 0.379596 -0.778309 2 8 0 2.766048 0.475369 -0.344465 3 8 0 0.654730 -0.816432 -1.184991 4 6 0 0.109035 -1.620519 1.152357 5 6 0 -0.686263 -1.550023 0.016716 6 6 0 -1.566634 -0.366531 -0.185322 7 6 0 -1.044890 0.914396 0.363709 8 6 0 0.202149 0.800914 1.148684 9 6 0 0.559131 -0.409927 1.724165 10 1 0 -3.120961 -1.428560 -1.192903 11 1 0 0.496979 -2.569353 1.508949 12 1 0 -0.892877 -2.435615 -0.587014 13 6 0 -2.753447 -0.493878 -0.793579 14 6 0 -1.650200 2.096719 0.176626 15 1 0 0.619922 1.732135 1.535946 16 1 0 1.284926 -0.441285 2.539407 17 1 0 -1.280299 3.024955 0.584521 18 1 0 -3.443553 0.326533 -0.933557 19 1 0 -2.562517 2.219251 -0.386891 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5638722 0.9411982 0.8557581 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 347.6929924037 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\Extension\at3815PM6optextendoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.004263 0.002861 0.000630 Ang= -0.59 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.645810527806E-02 A.U. after 15 cycles NFock= 14 Conv=0.73D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000083118 -0.000132914 0.000216655 2 8 0.000008096 -0.000037073 -0.000055219 3 8 0.000162903 0.000069503 -0.000118514 4 6 0.000026561 0.000113632 -0.000087121 5 6 0.000507195 0.000119338 0.000368877 6 6 -0.000289684 -0.000018560 0.000056161 7 6 -0.000088886 0.000096140 0.000089772 8 6 0.000314098 -0.000003324 -0.000115734 9 6 -0.000059016 -0.000102865 0.000214134 10 1 0.000008998 0.000004348 -0.000003037 11 1 -0.000135508 0.000010678 -0.000088708 12 1 -0.000098505 -0.000101675 -0.000020605 13 6 -0.000101246 -0.000034683 -0.000253661 14 6 0.000022750 -0.000034997 -0.000020733 15 1 -0.000091589 0.000034238 -0.000133380 16 1 -0.000105002 0.000028844 -0.000049603 17 1 0.000002278 0.000001749 -0.000004811 18 1 0.000003186 -0.000007181 -0.000001396 19 1 -0.000003510 -0.000005197 0.000006923 ------------------------------------------------------------------- Cartesian Forces: Max 0.000507195 RMS 0.000132554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000339990 RMS 0.000102830 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06090 0.00367 0.00998 0.01103 0.01373 Eigenvalues --- 0.01705 0.01805 0.01935 0.02004 0.02075 Eigenvalues --- 0.02454 0.02826 0.03601 0.04046 0.04425 Eigenvalues --- 0.04510 0.06194 0.07781 0.08422 0.08533 Eigenvalues --- 0.08609 0.10166 0.10514 0.10711 0.10818 Eigenvalues --- 0.10956 0.12842 0.13544 0.14945 0.15248 Eigenvalues --- 0.17736 0.17882 0.26031 0.26299 0.26857 Eigenvalues --- 0.26926 0.27258 0.27918 0.27946 0.28078 Eigenvalues --- 0.31009 0.37091 0.37813 0.39181 0.45747 Eigenvalues --- 0.49386 0.57240 0.60501 0.70323 0.75452 Eigenvalues --- 0.76906 Eigenvectors required to have negative eigenvalues: R3 D37 R2 D17 D38 1 0.76725 -0.19242 -0.18278 -0.17769 -0.17359 D6 D29 D18 D9 R5 1 0.16717 0.16689 -0.16091 0.15803 0.14058 RFO step: Lambda0=2.364569132D-07 Lambda=-1.19352819D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00629892 RMS(Int)= 0.00001699 Iteration 2 RMS(Cart)= 0.00002781 RMS(Int)= 0.00000156 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000156 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70121 -0.00002 0.00000 0.00012 0.00012 2.70133 R2 2.77888 0.00023 0.00000 0.00104 0.00104 2.77992 R3 3.67430 -0.00005 0.00000 -0.00579 -0.00579 3.66851 R4 2.62335 -0.00002 0.00000 0.00042 0.00042 2.62377 R5 2.66919 0.00011 0.00000 -0.00015 -0.00015 2.66904 R6 2.05098 0.00003 0.00000 0.00002 0.00002 2.05100 R7 2.81343 -0.00018 0.00000 -0.00027 -0.00027 2.81315 R8 2.06271 -0.00009 0.00000 -0.00013 -0.00013 2.06258 R9 2.81209 -0.00012 0.00000 -0.00017 -0.00017 2.81192 R10 2.53161 0.00004 0.00000 0.00012 0.00012 2.53173 R11 2.79282 -0.00017 0.00000 -0.00047 -0.00047 2.79235 R12 2.53483 0.00005 0.00000 0.00007 0.00007 2.53490 R13 2.62172 0.00008 0.00000 0.00058 0.00058 2.62230 R14 2.06290 -0.00005 0.00000 0.00004 0.00004 2.06294 R15 2.06351 0.00003 0.00000 0.00001 0.00001 2.06352 R16 2.04244 0.00001 0.00000 0.00003 0.00003 2.04247 R17 2.04310 0.00001 0.00000 0.00005 0.00005 2.04315 R18 2.03953 0.00000 0.00000 0.00000 0.00000 2.03953 R19 2.03958 -0.00001 0.00000 -0.00005 -0.00005 2.03953 A1 2.24585 0.00008 0.00000 -0.00040 -0.00040 2.24545 A2 2.08170 -0.00020 0.00000 0.00112 0.00112 2.08282 A3 2.06032 -0.00010 0.00000 -0.00055 -0.00056 2.05976 A4 2.11525 0.00004 0.00000 -0.00032 -0.00032 2.11493 A5 2.09714 0.00004 0.00000 0.00048 0.00048 2.09762 A6 1.70081 -0.00002 0.00000 -0.00123 -0.00123 1.69958 A7 1.59484 -0.00034 0.00000 -0.00100 -0.00100 1.59383 A8 1.66575 0.00010 0.00000 -0.00107 -0.00107 1.66468 A9 2.08306 0.00022 0.00000 0.00168 0.00167 2.08473 A10 2.11731 -0.00007 0.00000 -0.00033 -0.00034 2.11697 A11 2.04649 -0.00007 0.00000 -0.00039 -0.00039 2.04610 A12 2.01182 -0.00001 0.00000 -0.00004 -0.00005 2.01178 A13 2.10587 -0.00001 0.00000 -0.00001 -0.00001 2.10587 A14 2.16512 0.00002 0.00000 0.00014 0.00014 2.16525 A15 2.01055 -0.00004 0.00000 -0.00043 -0.00043 2.01011 A16 2.15201 0.00001 0.00000 0.00012 0.00012 2.15214 A17 2.12061 0.00003 0.00000 0.00032 0.00032 2.12094 A18 2.09955 0.00018 0.00000 0.00042 0.00041 2.09996 A19 2.03291 -0.00005 0.00000 0.00000 0.00000 2.03291 A20 2.09311 -0.00008 0.00000 -0.00075 -0.00075 2.09236 A21 2.09221 -0.00014 0.00000 -0.00074 -0.00074 2.09147 A22 2.08223 0.00004 0.00000 0.00030 0.00030 2.08253 A23 2.10108 0.00008 0.00000 0.00015 0.00015 2.10123 A24 2.15459 0.00001 0.00000 0.00009 0.00009 2.15468 A25 2.15570 -0.00001 0.00000 -0.00009 -0.00009 2.15561 A26 1.97289 0.00000 0.00000 0.00000 0.00000 1.97289 A27 2.15400 0.00000 0.00000 -0.00006 -0.00006 2.15395 A28 2.15836 0.00001 0.00000 0.00010 0.00010 2.15845 A29 1.97077 -0.00001 0.00000 -0.00005 -0.00005 1.97072 D1 1.84996 0.00012 0.00000 0.01146 0.01146 1.86142 D2 -0.89422 -0.00007 0.00000 -0.00904 -0.00904 -0.90325 D3 1.19742 0.00009 0.00000 -0.00763 -0.00763 1.18979 D4 -3.03421 -0.00001 0.00000 -0.00822 -0.00822 -3.04243 D5 1.15447 -0.00021 0.00000 -0.00056 -0.00056 1.15391 D6 -0.51784 0.00015 0.00000 0.00100 0.00101 -0.51683 D7 2.91791 -0.00013 0.00000 -0.00272 -0.00272 2.91520 D8 -1.83224 -0.00011 0.00000 0.00225 0.00224 -1.82999 D9 2.77864 0.00025 0.00000 0.00381 0.00381 2.78245 D10 -0.06879 -0.00003 0.00000 0.00009 0.00009 -0.06870 D11 0.00054 -0.00005 0.00000 0.00051 0.00051 0.00105 D12 -3.00886 0.00007 0.00000 0.00296 0.00296 -3.00590 D13 2.98892 -0.00015 0.00000 -0.00234 -0.00234 2.98658 D14 -0.02049 -0.00003 0.00000 0.00011 0.00011 -0.02038 D15 -1.17469 0.00005 0.00000 -0.00338 -0.00338 -1.17806 D16 1.99503 -0.00003 0.00000 -0.00674 -0.00674 1.98828 D17 0.55913 -0.00014 0.00000 -0.00518 -0.00518 0.55395 D18 -2.55434 -0.00022 0.00000 -0.00854 -0.00855 -2.56289 D19 -2.86484 0.00012 0.00000 -0.00161 -0.00161 -2.86645 D20 0.30487 0.00004 0.00000 -0.00498 -0.00498 0.29989 D21 -0.10462 0.00009 0.00000 0.00759 0.00759 -0.09702 D22 3.04198 0.00000 0.00000 0.00455 0.00455 3.04653 D23 3.00778 0.00018 0.00000 0.01109 0.01109 3.01886 D24 -0.12881 0.00009 0.00000 0.00804 0.00804 -0.12077 D25 -0.03571 0.00005 0.00000 0.00255 0.00255 -0.03316 D26 3.10303 0.00005 0.00000 0.00229 0.00229 3.10532 D27 3.13658 -0.00004 0.00000 -0.00112 -0.00112 3.13546 D28 -0.00787 -0.00004 0.00000 -0.00138 -0.00138 -0.00925 D29 -0.38953 0.00000 0.00000 -0.00640 -0.00640 -0.39593 D30 3.11034 -0.00015 0.00000 -0.00523 -0.00523 3.10512 D31 2.74716 0.00008 0.00000 -0.00342 -0.00342 2.74374 D32 -0.03616 -0.00006 0.00000 -0.00224 -0.00224 -0.03840 D33 3.12746 0.00005 0.00000 0.00118 0.00118 3.12864 D34 -0.00164 0.00005 0.00000 0.00199 0.00199 0.00034 D35 -0.00882 -0.00004 0.00000 -0.00205 -0.00205 -0.01087 D36 -3.13793 -0.00004 0.00000 -0.00124 -0.00124 -3.13917 D37 0.46452 -0.00005 0.00000 0.00215 0.00215 0.46667 D38 -2.81071 -0.00017 0.00000 -0.00032 -0.00032 -2.81103 D39 -3.04767 0.00011 0.00000 0.00110 0.00110 -3.04657 D40 -0.03971 -0.00001 0.00000 -0.00137 -0.00137 -0.04108 Item Value Threshold Converged? Maximum Force 0.000340 0.000450 YES RMS Force 0.000103 0.000300 YES Maximum Displacement 0.021531 0.001800 NO RMS Displacement 0.006304 0.001200 NO Predicted change in Energy=-5.855251D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.435047 -0.383583 -0.717386 2 8 0 -2.784894 -0.451409 -0.251833 3 8 0 -0.680280 0.791641 -1.179147 4 6 0 -0.058710 1.662022 1.111000 5 6 0 0.704359 1.539544 -0.042470 6 6 0 1.557905 0.334516 -0.230776 7 6 0 1.032647 -0.917340 0.378421 8 6 0 -0.192153 -0.755940 1.189135 9 6 0 -0.513800 0.479024 1.734118 10 1 0 3.094559 1.332805 -1.326985 11 1 0 -0.422317 2.628869 1.444107 12 1 0 0.907650 2.400478 -0.681823 13 6 0 2.724907 0.419178 -0.883330 14 6 0 1.614601 -2.115231 0.217874 15 1 0 -0.616003 -1.666368 1.617149 16 1 0 -1.218823 0.549473 2.565005 17 1 0 1.241659 -3.022304 0.668381 18 1 0 3.395426 -0.418183 -1.018242 19 1 0 2.509803 -2.272375 -0.364144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.429484 0.000000 3 O 1.471070 2.614284 0.000000 4 C 3.069494 3.708906 2.527585 0.000000 5 C 2.954824 4.022762 1.941293 1.388441 0.000000 6 C 3.116122 4.413391 2.473428 2.485172 1.488655 7 C 2.752308 3.897169 2.877630 2.894968 2.514200 8 C 2.306135 2.981851 2.870895 2.422901 2.754965 9 C 2.757291 3.157147 2.934716 1.412398 2.401016 10 H 4.882103 6.237575 3.816298 3.999408 2.721356 11 H 3.843506 4.236283 3.213007 1.085340 2.160079 12 H 3.638748 4.685407 2.314565 2.166422 1.091470 13 C 4.239950 5.613788 3.438246 3.642874 2.458634 14 C 3.629555 4.726994 3.958289 4.226734 3.775407 15 H 2.786830 3.110194 3.723602 3.412469 3.843900 16 H 3.419274 3.374747 3.790429 2.167431 3.387889 17 H 4.005990 4.865123 4.653321 4.881576 4.648060 18 H 4.839957 6.227748 4.254521 4.559823 3.467949 19 H 4.387956 5.600209 4.497672 4.924712 4.230110 6 7 8 9 10 6 C 0.000000 7 C 1.488005 0.000000 8 C 2.503586 1.477647 0.000000 9 C 2.858960 2.485809 1.387660 0.000000 10 H 2.135313 3.496147 4.636398 4.808279 0.000000 11 H 3.462740 3.978468 3.402193 2.171245 4.661240 12 H 2.212347 3.485349 3.830538 3.398423 2.517684 13 C 1.339734 2.498407 3.766331 4.164593 1.080827 14 C 2.491136 1.341412 2.460768 3.682288 4.057809 15 H 3.484858 2.193977 1.091662 2.151009 5.606357 16 H 3.946240 3.464362 2.156657 1.091967 5.862291 17 H 3.489518 2.135096 2.731924 4.059155 5.136312 18 H 2.136152 2.789722 4.225792 4.864414 1.803275 19 H 2.778448 2.137642 3.465951 4.595115 3.777078 11 12 13 14 15 11 H 0.000000 12 H 2.518046 0.000000 13 C 4.494966 2.696030 0.000000 14 C 5.306521 4.658418 2.978029 0.000000 15 H 4.303083 4.913861 4.665145 2.671150 0.000000 16 H 2.492934 4.300000 5.240324 4.542902 2.484306 17 H 5.941913 5.598320 4.056061 1.079270 2.487897 18 H 5.470179 3.774528 1.081190 2.753051 4.959316 19 H 5.990767 4.950088 2.749596 1.079271 3.750124 16 17 18 19 16 H 0.000000 17 H 4.733788 0.000000 18 H 5.921766 3.776884 0.000000 19 H 5.517734 1.799081 2.156432 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 16 0 1.401941 0.380422 -0.778319 2 8 0 2.762937 0.482480 -0.353234 3 8 0 0.652687 -0.819700 -1.181275 4 6 0 0.107900 -1.625020 1.151825 5 6 0 -0.688500 -1.550539 0.016938 6 6 0 -1.565160 -0.364524 -0.185374 7 6 0 -1.042396 0.913621 0.368903 8 6 0 0.206634 0.795868 1.149608 9 6 0 0.561963 -0.416250 1.724161 10 1 0 -3.116123 -1.419370 -1.205854 11 1 0 0.495237 -2.575378 1.505028 12 1 0 -0.896239 -2.434356 -0.588882 13 6 0 -2.748310 -0.486783 -0.801895 14 6 0 -1.646724 2.097284 0.186925 15 1 0 0.628235 1.725534 1.536519 16 1 0 1.290647 -0.449909 2.536737 17 1 0 -1.275335 3.023588 0.597844 18 1 0 -3.434964 0.336126 -0.944363 19 1 0 -2.559942 2.222839 -0.374410 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5613231 0.9431967 0.8573596 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 347.7681125437 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\Extension\at3815PM6optextendoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001253 -0.000501 0.000289 Ang= -0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.645142297066E-02 A.U. after 15 cycles NFock= 14 Conv=0.27D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000270056 -0.000180405 0.000185906 2 8 -0.000038768 -0.000009712 0.000055639 3 8 0.000420689 0.000238333 -0.000265054 4 6 -0.000219859 -0.000206428 0.000334595 5 6 0.000055624 0.000041763 -0.000169189 6 6 0.000033974 -0.000013285 0.000085852 7 6 0.000110247 -0.000020768 -0.000069757 8 6 0.000042150 -0.000322992 -0.000130334 9 6 -0.000043519 0.000488434 0.000040511 10 1 0.000002181 0.000001723 0.000002874 11 1 -0.000039517 -0.000005295 0.000000733 12 1 0.000021206 0.000040365 0.000027579 13 6 -0.000087419 -0.000044171 -0.000152057 14 6 0.000047323 0.000022013 0.000075451 15 1 -0.000026262 -0.000039639 -0.000004210 16 1 -0.000008803 0.000015896 -0.000008856 17 1 -0.000002745 -0.000001802 -0.000003499 18 1 0.000000180 -0.000002091 -0.000006961 19 1 0.000003374 -0.000001941 0.000000777 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488434 RMS 0.000140477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000397829 RMS 0.000085108 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06038 0.00144 0.01016 0.01142 0.01643 Eigenvalues --- 0.01724 0.01788 0.01928 0.02006 0.02114 Eigenvalues --- 0.02452 0.02823 0.03558 0.04007 0.04425 Eigenvalues --- 0.04507 0.06219 0.07784 0.08401 0.08533 Eigenvalues --- 0.08607 0.10158 0.10514 0.10709 0.10818 Eigenvalues --- 0.10957 0.12875 0.13563 0.14948 0.15283 Eigenvalues --- 0.17749 0.17887 0.26032 0.26295 0.26857 Eigenvalues --- 0.26926 0.27255 0.27917 0.27946 0.28078 Eigenvalues --- 0.30824 0.37094 0.37804 0.39180 0.45740 Eigenvalues --- 0.49400 0.57254 0.60496 0.70421 0.75453 Eigenvalues --- 0.76909 Eigenvectors required to have negative eigenvalues: R3 D37 R2 D29 D38 1 0.77505 -0.19399 -0.18343 0.17922 -0.17209 D17 D6 D9 R5 D18 1 -0.16199 0.16192 0.14810 0.14044 -0.13762 RFO step: Lambda0=5.796604714D-07 Lambda=-1.92470226D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02203521 RMS(Int)= 0.00010194 Iteration 2 RMS(Cart)= 0.00017967 RMS(Int)= 0.00002183 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002183 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70133 0.00006 0.00000 0.00031 0.00031 2.70164 R2 2.77992 0.00039 0.00000 0.00043 0.00043 2.78035 R3 3.66851 -0.00008 0.00000 -0.00018 -0.00018 3.66834 R4 2.62377 0.00030 0.00000 0.00006 0.00007 2.62384 R5 2.66904 -0.00018 0.00000 -0.00057 -0.00055 2.66850 R6 2.05100 0.00001 0.00000 0.00010 0.00010 2.05110 R7 2.81315 0.00007 0.00000 0.00012 0.00011 2.81326 R8 2.06258 0.00002 0.00000 0.00015 0.00015 2.06273 R9 2.81192 -0.00002 0.00000 -0.00024 -0.00026 2.81166 R10 2.53173 0.00000 0.00000 0.00030 0.00030 2.53203 R11 2.79235 0.00008 0.00000 0.00002 0.00001 2.79236 R12 2.53490 0.00000 0.00000 -0.00004 -0.00004 2.53486 R13 2.62230 0.00040 0.00000 0.00032 0.00033 2.62262 R14 2.06294 0.00004 0.00000 0.00009 0.00009 2.06303 R15 2.06352 0.00000 0.00000 0.00008 0.00008 2.06360 R16 2.04247 0.00000 0.00000 0.00004 0.00004 2.04251 R17 2.04315 0.00000 0.00000 0.00004 0.00004 2.04319 R18 2.03953 0.00000 0.00000 0.00006 0.00006 2.03958 R19 2.03953 0.00000 0.00000 0.00002 0.00002 2.03955 A1 2.24545 0.00004 0.00000 -0.00128 -0.00128 2.24416 A2 2.08282 -0.00019 0.00000 -0.00283 -0.00283 2.07999 A3 2.05976 -0.00002 0.00000 0.00024 0.00022 2.05998 A4 2.11493 0.00003 0.00000 -0.00043 -0.00042 2.11452 A5 2.09762 -0.00001 0.00000 -0.00008 -0.00007 2.09755 A6 1.69958 -0.00007 0.00000 -0.00160 -0.00160 1.69798 A7 1.59383 0.00004 0.00000 -0.00066 -0.00066 1.59317 A8 1.66468 0.00000 0.00000 0.00248 0.00248 1.66716 A9 2.08473 0.00000 0.00000 0.00197 0.00192 2.08665 A10 2.11697 0.00005 0.00000 -0.00036 -0.00034 2.11664 A11 2.04610 -0.00004 0.00000 -0.00167 -0.00165 2.04445 A12 2.01178 0.00007 0.00000 0.00141 0.00130 2.01308 A13 2.10587 -0.00003 0.00000 -0.00063 -0.00059 2.10528 A14 2.16525 -0.00004 0.00000 -0.00060 -0.00056 2.16469 A15 2.01011 -0.00002 0.00000 0.00017 0.00007 2.01018 A16 2.15214 0.00001 0.00000 0.00061 0.00066 2.15279 A17 2.12094 0.00001 0.00000 -0.00078 -0.00073 2.12021 A18 2.09996 -0.00002 0.00000 -0.00243 -0.00249 2.09747 A19 2.03291 0.00001 0.00000 0.00021 0.00023 2.03314 A20 2.09236 0.00001 0.00000 -0.00002 0.00000 2.09236 A21 2.09147 0.00002 0.00000 0.00010 0.00007 2.09154 A22 2.08253 -0.00002 0.00000 0.00021 0.00023 2.08276 A23 2.10123 0.00001 0.00000 -0.00025 -0.00024 2.10099 A24 2.15468 0.00000 0.00000 -0.00005 -0.00005 2.15463 A25 2.15561 0.00000 0.00000 0.00010 0.00010 2.15571 A26 1.97289 0.00000 0.00000 -0.00005 -0.00005 1.97284 A27 2.15395 0.00000 0.00000 -0.00017 -0.00017 2.15378 A28 2.15845 0.00000 0.00000 0.00021 0.00021 2.15866 A29 1.97072 0.00000 0.00000 -0.00004 -0.00004 1.97067 D1 1.86142 -0.00008 0.00000 0.00533 0.00533 1.86675 D2 -0.90325 0.00015 0.00000 -0.00785 -0.00782 -0.91108 D3 1.18979 0.00015 0.00000 -0.00612 -0.00614 1.18365 D4 -3.04243 0.00012 0.00000 -0.00770 -0.00770 -3.05013 D5 1.15391 0.00004 0.00000 0.00031 0.00031 1.15422 D6 -0.51683 0.00003 0.00000 0.00164 0.00165 -0.51518 D7 2.91520 0.00000 0.00000 0.00216 0.00216 2.91736 D8 -1.82999 0.00005 0.00000 0.00220 0.00219 -1.82780 D9 2.78245 0.00004 0.00000 0.00352 0.00353 2.78598 D10 -0.06870 0.00001 0.00000 0.00404 0.00404 -0.06466 D11 0.00105 0.00004 0.00000 0.00620 0.00619 0.00724 D12 -3.00590 0.00001 0.00000 0.00572 0.00571 -3.00019 D13 2.98658 0.00003 0.00000 0.00430 0.00430 2.99087 D14 -0.02038 0.00000 0.00000 0.00382 0.00381 -0.01656 D15 -1.17806 -0.00001 0.00000 -0.01790 -0.01790 -1.19596 D16 1.98828 -0.00003 0.00000 -0.02582 -0.02582 1.96246 D17 0.55395 -0.00006 0.00000 -0.01990 -0.01990 0.53405 D18 -2.56289 -0.00009 0.00000 -0.02782 -0.02782 -2.59071 D19 -2.86645 -0.00003 0.00000 -0.02021 -0.02021 -2.88666 D20 0.29989 -0.00005 0.00000 -0.02813 -0.02813 0.27176 D21 -0.09702 0.00008 0.00000 0.02855 0.02855 -0.06847 D22 3.04653 0.00007 0.00000 0.03019 0.03020 3.07673 D23 3.01886 0.00010 0.00000 0.03678 0.03678 3.05564 D24 -0.12077 0.00009 0.00000 0.03842 0.03843 -0.08234 D25 -0.03316 0.00002 0.00000 0.00636 0.00635 -0.02680 D26 3.10532 0.00002 0.00000 0.00609 0.00608 3.11140 D27 3.13546 -0.00001 0.00000 -0.00232 -0.00231 3.13314 D28 -0.00925 -0.00001 0.00000 -0.00259 -0.00259 -0.01184 D29 -0.39593 -0.00002 0.00000 -0.02195 -0.02194 -0.41787 D30 3.10512 -0.00003 0.00000 -0.01529 -0.01530 3.08982 D31 2.74374 -0.00001 0.00000 -0.02357 -0.02356 2.72018 D32 -0.03840 -0.00002 0.00000 -0.01691 -0.01691 -0.05531 D33 3.12864 0.00001 0.00000 0.00042 0.00042 3.12906 D34 0.00034 0.00001 0.00000 0.00111 0.00111 0.00145 D35 -0.01087 0.00000 0.00000 0.00217 0.00216 -0.00871 D36 -3.13917 0.00000 0.00000 0.00286 0.00286 -3.13631 D37 0.46667 -0.00003 0.00000 0.00390 0.00388 0.47055 D38 -2.81103 -0.00001 0.00000 0.00442 0.00441 -2.80662 D39 -3.04657 -0.00002 0.00000 -0.00296 -0.00297 -3.04954 D40 -0.04108 0.00000 0.00000 -0.00244 -0.00244 -0.04353 Item Value Threshold Converged? Maximum Force 0.000398 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.072801 0.001800 NO RMS Displacement 0.022036 0.001200 NO Predicted change in Energy=-9.430272D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.431995 -0.367775 -0.728852 2 8 0 -2.782935 -0.439595 -0.266580 3 8 0 -0.677259 0.812858 -1.177404 4 6 0 -0.056763 1.657129 1.120873 5 6 0 0.709771 1.540982 -0.030999 6 6 0 1.556108 0.332711 -0.231153 7 6 0 1.035726 -0.918258 0.383685 8 6 0 -0.198923 -0.760822 1.180123 9 6 0 -0.521197 0.471455 1.731224 10 1 0 3.075880 1.324596 -1.356583 11 1 0 -0.417086 2.622986 1.460537 12 1 0 0.921998 2.407333 -0.660186 13 6 0 2.710279 0.412169 -0.907086 14 6 0 1.630385 -2.112258 0.241986 15 1 0 -0.627455 -1.673086 1.599599 16 1 0 -1.232948 0.538066 2.556727 17 1 0 1.259934 -3.018248 0.696777 18 1 0 3.373523 -0.428495 -1.056767 19 1 0 2.534447 -2.266930 -0.326868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.429647 0.000000 3 O 1.471299 2.613830 0.000000 4 C 3.068058 3.708542 2.525843 0.000000 5 C 2.952543 4.022086 1.941201 1.388479 0.000000 6 C 3.109203 4.407380 2.472621 2.486647 1.488713 7 C 2.762321 3.903093 2.892763 2.893026 2.515168 8 C 2.306325 2.978801 2.874579 2.422850 2.755148 9 C 2.754239 3.152252 2.932751 1.412108 2.400958 10 H 4.855832 6.214997 3.792102 4.007721 2.720748 11 H 3.842930 4.237874 3.209826 1.085396 2.159912 12 H 3.639673 4.688971 2.316784 2.166322 1.091550 13 C 4.218829 5.595637 3.421847 3.649530 2.458410 14 C 3.655670 4.746982 3.987003 4.222225 3.777329 15 H 2.787975 3.106480 3.727484 3.412506 3.844120 16 H 3.413971 3.365909 3.785239 2.167346 3.387672 17 H 4.037810 4.891042 4.684297 4.875725 4.649614 18 H 4.817076 6.206971 4.238436 4.567144 3.467941 19 H 4.415999 5.622930 4.530294 4.920220 4.232869 6 7 8 9 10 6 C 0.000000 7 C 1.487867 0.000000 8 C 2.503527 1.477653 0.000000 9 C 2.861009 2.484185 1.387833 0.000000 10 H 2.135448 3.495877 4.637691 4.816780 0.000000 11 H 3.464198 3.976265 3.402408 2.170990 4.671488 12 H 2.211384 3.487429 3.831501 3.398423 2.509282 13 C 1.339892 2.498050 3.767732 4.172126 1.080849 14 C 2.491435 1.341392 2.460253 3.677323 4.056704 15 H 3.484655 2.194170 1.091708 2.151203 5.607121 16 H 3.948833 3.462641 2.156701 1.092008 5.873554 17 H 3.489656 2.135006 2.730908 4.052225 5.135586 18 H 2.136368 2.789276 4.228059 4.873566 1.803277 19 H 2.779289 2.137748 3.465645 4.590366 3.775252 11 12 13 14 15 11 H 0.000000 12 H 2.517364 0.000000 13 C 4.502640 2.690648 0.000000 14 C 5.300899 4.662877 2.976453 0.000000 15 H 4.303467 4.915003 4.666072 2.670922 0.000000 16 H 2.492820 4.299591 5.250038 4.536620 2.484334 17 H 5.934580 5.602899 4.055076 1.079299 2.487324 18 H 5.478783 3.769505 1.081209 2.749608 4.961160 19 H 5.984785 4.955788 2.746843 1.079281 3.749873 16 17 18 19 16 H 0.000000 17 H 4.724536 0.000000 18 H 5.933899 3.774784 0.000000 19 H 5.511479 1.799087 2.148638 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 16 0 1.397606 0.366573 -0.791318 2 8 0 2.757377 0.494780 -0.368852 3 8 0 0.661967 -0.853645 -1.158228 4 6 0 0.120272 -1.590836 1.196129 5 6 0 -0.677339 -1.553586 0.060214 6 6 0 -1.558589 -0.378032 -0.180078 7 6 0 -1.054799 0.915526 0.355320 8 6 0 0.202841 0.829600 1.126305 9 6 0 0.569684 -0.364037 1.731892 10 1 0 -3.080367 -1.463579 -1.212509 11 1 0 0.513166 -2.528673 1.575839 12 1 0 -0.883224 -2.456555 -0.517487 13 6 0 -2.726833 -0.520368 -0.820592 14 6 0 -1.682716 2.085907 0.167548 15 1 0 0.618525 1.772579 1.486616 16 1 0 1.303186 -0.370255 2.540854 17 1 0 -1.324040 3.023086 0.564958 18 1 0 -3.414580 0.295209 -0.996236 19 1 0 -2.604250 2.188903 -0.384734 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5574077 0.9422607 0.8587872 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 347.7394493480 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\Extension\at3815PM6optextendoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999927 0.011338 0.000296 -0.004161 Ang= 1.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644804116394E-02 A.U. after 14 cycles NFock= 13 Conv=0.64D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000215890 -0.000265929 0.000287747 2 8 -0.000080642 -0.000037550 0.000018587 3 8 0.000628261 0.000030157 -0.000177969 4 6 -0.000268165 -0.000031600 0.000252257 5 6 0.000277144 0.000020281 -0.000015234 6 6 -0.000046003 -0.000021202 -0.000231685 7 6 -0.000175340 -0.000005512 -0.000300819 8 6 0.000182320 -0.000124214 0.000022366 9 6 -0.000099443 0.000346618 0.000192948 10 1 -0.000003193 -0.000001780 -0.000005185 11 1 -0.000008014 0.000001539 0.000023831 12 1 -0.000138731 0.000052876 0.000000549 13 6 0.000012203 -0.000003031 0.000017971 14 6 0.000033001 0.000015389 0.000047815 15 1 -0.000092532 -0.000015985 -0.000127308 16 1 0.000001324 0.000036271 0.000001572 17 1 -0.000012504 -0.000002901 -0.000016842 18 1 0.000002175 0.000004029 0.000004953 19 1 0.000004029 0.000002545 0.000004445 ------------------------------------------------------------------- Cartesian Forces: Max 0.000628261 RMS 0.000150863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000559016 RMS 0.000142772 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05867 0.00196 0.01000 0.01117 0.01657 Eigenvalues --- 0.01733 0.01789 0.01928 0.01997 0.02114 Eigenvalues --- 0.02395 0.02816 0.03530 0.04083 0.04425 Eigenvalues --- 0.04508 0.06240 0.07790 0.08388 0.08533 Eigenvalues --- 0.08607 0.10152 0.10511 0.10709 0.10818 Eigenvalues --- 0.10952 0.12884 0.13568 0.14947 0.15287 Eigenvalues --- 0.17747 0.17889 0.26032 0.26289 0.26857 Eigenvalues --- 0.26926 0.27252 0.27916 0.27946 0.28078 Eigenvalues --- 0.30571 0.37097 0.37799 0.39183 0.45736 Eigenvalues --- 0.49405 0.57263 0.60492 0.70437 0.75453 Eigenvalues --- 0.76909 Eigenvectors required to have negative eigenvalues: R3 D37 D29 R2 D38 1 0.77375 -0.19790 0.19028 -0.18369 -0.17598 D6 D17 D9 D31 R5 1 0.15933 -0.15254 0.14633 0.14258 0.13977 RFO step: Lambda0=1.471537591D-06 Lambda=-1.27299861D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00424322 RMS(Int)= 0.00000831 Iteration 2 RMS(Cart)= 0.00001500 RMS(Int)= 0.00000095 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70164 0.00008 0.00000 -0.00003 -0.00003 2.70161 R2 2.78035 0.00049 0.00000 0.00018 0.00018 2.78053 R3 3.66834 -0.00021 0.00000 0.00284 0.00284 3.67118 R4 2.62384 0.00035 0.00000 -0.00001 -0.00001 2.62384 R5 2.66850 -0.00017 0.00000 0.00009 0.00009 2.66859 R6 2.05110 0.00001 0.00000 -0.00001 -0.00001 2.05109 R7 2.81326 -0.00009 0.00000 -0.00034 -0.00034 2.81292 R8 2.06273 0.00001 0.00000 0.00007 0.00007 2.06280 R9 2.81166 -0.00006 0.00000 0.00014 0.00014 2.81180 R10 2.53203 0.00000 0.00000 -0.00005 -0.00005 2.53198 R11 2.79236 0.00008 0.00000 0.00023 0.00023 2.79259 R12 2.53486 -0.00001 0.00000 0.00001 0.00001 2.53487 R13 2.62262 0.00030 0.00000 0.00013 0.00013 2.62276 R14 2.06303 0.00000 0.00000 0.00002 0.00002 2.06305 R15 2.06360 0.00000 0.00000 -0.00009 -0.00009 2.06351 R16 2.04251 0.00000 0.00000 -0.00002 -0.00002 2.04249 R17 2.04319 0.00000 0.00000 -0.00004 -0.00004 2.04315 R18 2.03958 0.00000 0.00000 -0.00002 -0.00002 2.03956 R19 2.03955 0.00000 0.00000 0.00001 0.00001 2.03956 A1 2.24416 0.00009 0.00000 0.00060 0.00060 2.24477 A2 2.07999 -0.00030 0.00000 0.00146 0.00146 2.08145 A3 2.05998 -0.00005 0.00000 0.00013 0.00013 2.06011 A4 2.11452 0.00007 0.00000 0.00013 0.00013 2.11465 A5 2.09755 -0.00002 0.00000 -0.00003 -0.00002 2.09752 A6 1.69798 0.00016 0.00000 0.00127 0.00127 1.69925 A7 1.59317 -0.00056 0.00000 -0.00526 -0.00526 1.58792 A8 1.66716 0.00022 0.00000 0.00129 0.00129 1.66845 A9 2.08665 0.00024 0.00000 0.00122 0.00122 2.08787 A10 2.11664 -0.00017 0.00000 -0.00107 -0.00107 2.11556 A11 2.04445 -0.00003 0.00000 0.00058 0.00058 2.04504 A12 2.01308 -0.00015 0.00000 -0.00068 -0.00069 2.01239 A13 2.10528 0.00008 0.00000 0.00043 0.00043 2.10571 A14 2.16469 0.00007 0.00000 0.00025 0.00025 2.16495 A15 2.01018 0.00004 0.00000 0.00025 0.00025 2.01042 A16 2.15279 -0.00002 0.00000 -0.00020 -0.00020 2.15260 A17 2.12021 -0.00001 0.00000 -0.00005 -0.00005 2.12016 A18 2.09747 0.00014 0.00000 0.00101 0.00100 2.09847 A19 2.03314 -0.00007 0.00000 -0.00024 -0.00024 2.03290 A20 2.09236 -0.00003 0.00000 -0.00002 -0.00002 2.09234 A21 2.09154 -0.00016 0.00000 -0.00047 -0.00048 2.09107 A22 2.08276 0.00004 0.00000 0.00011 0.00011 2.08287 A23 2.10099 0.00010 0.00000 0.00033 0.00033 2.10132 A24 2.15463 0.00000 0.00000 -0.00004 -0.00004 2.15459 A25 2.15571 0.00000 0.00000 0.00000 0.00000 2.15571 A26 1.97284 0.00000 0.00000 0.00003 0.00003 1.97287 A27 2.15378 0.00000 0.00000 0.00010 0.00010 2.15388 A28 2.15866 0.00000 0.00000 -0.00010 -0.00010 2.15856 A29 1.97067 0.00000 0.00000 0.00000 0.00000 1.97068 D1 1.86675 0.00003 0.00000 -0.00244 -0.00244 1.86431 D2 -0.91108 0.00001 0.00000 0.00654 0.00654 -0.90453 D3 1.18365 0.00019 0.00000 0.00707 0.00706 1.19071 D4 -3.05013 0.00011 0.00000 0.00712 0.00712 -3.04301 D5 1.15422 -0.00041 0.00000 -0.00211 -0.00211 1.15211 D6 -0.51518 0.00010 0.00000 0.00305 0.00305 -0.51214 D7 2.91736 -0.00009 0.00000 -0.00001 -0.00001 2.91735 D8 -1.82780 -0.00037 0.00000 -0.00380 -0.00380 -1.83160 D9 2.78598 0.00015 0.00000 0.00136 0.00136 2.78734 D10 -0.06466 -0.00004 0.00000 -0.00170 -0.00170 -0.06636 D11 0.00724 -0.00015 0.00000 -0.00335 -0.00335 0.00389 D12 -3.00019 -0.00003 0.00000 -0.00309 -0.00309 -3.00329 D13 2.99087 -0.00018 0.00000 -0.00167 -0.00167 2.98921 D14 -0.01656 -0.00007 0.00000 -0.00141 -0.00141 -0.01797 D15 -1.19596 0.00010 0.00000 0.00226 0.00226 -1.19370 D16 1.96246 0.00006 0.00000 0.00269 0.00269 1.96515 D17 0.53405 -0.00001 0.00000 0.00083 0.00083 0.53488 D18 -2.59071 -0.00006 0.00000 0.00126 0.00126 -2.58945 D19 -2.88666 0.00014 0.00000 0.00348 0.00348 -2.88318 D20 0.27176 0.00010 0.00000 0.00391 0.00392 0.27568 D21 -0.06847 -0.00006 0.00000 -0.00423 -0.00423 -0.07270 D22 3.07673 -0.00003 0.00000 -0.00393 -0.00393 3.07280 D23 3.05564 -0.00001 0.00000 -0.00468 -0.00468 3.05097 D24 -0.08234 0.00001 0.00000 -0.00437 -0.00437 -0.08671 D25 -0.02680 0.00002 0.00000 -0.00037 -0.00037 -0.02717 D26 3.11140 0.00002 0.00000 -0.00021 -0.00021 3.11119 D27 3.13314 -0.00003 0.00000 0.00011 0.00011 3.13325 D28 -0.01184 -0.00003 0.00000 0.00027 0.00027 -0.01157 D29 -0.41787 0.00005 0.00000 0.00432 0.00432 -0.41355 D30 3.08982 -0.00007 0.00000 0.00217 0.00217 3.09199 D31 2.72018 0.00002 0.00000 0.00403 0.00403 2.72421 D32 -0.05531 -0.00010 0.00000 0.00187 0.00187 -0.05343 D33 3.12906 0.00000 0.00000 0.00000 0.00000 3.12906 D34 0.00145 -0.00001 0.00000 -0.00035 -0.00035 0.00110 D35 -0.00871 0.00003 0.00000 0.00032 0.00032 -0.00839 D36 -3.13631 0.00002 0.00000 -0.00003 -0.00003 -3.13634 D37 0.47055 0.00001 0.00000 -0.00057 -0.00057 0.46998 D38 -2.80662 -0.00011 0.00000 -0.00085 -0.00085 -2.80747 D39 -3.04954 0.00013 0.00000 0.00162 0.00162 -3.04792 D40 -0.04353 0.00001 0.00000 0.00134 0.00134 -0.04218 Item Value Threshold Converged? Maximum Force 0.000559 0.000450 NO RMS Force 0.000143 0.000300 YES Maximum Displacement 0.017473 0.001800 NO RMS Displacement 0.004246 0.001200 NO Predicted change in Energy=-5.629067D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.430183 -0.373826 -0.725793 2 8 0 -2.782623 -0.442557 -0.267502 3 8 0 -0.672687 0.803612 -1.178377 4 6 0 -0.057732 1.658810 1.120214 5 6 0 0.710115 1.541679 -0.030680 6 6 0 1.556662 0.333752 -0.230699 7 6 0 1.034699 -0.917294 0.382822 8 6 0 -0.198003 -0.758948 1.182318 9 6 0 -0.520320 0.473599 1.732971 10 1 0 3.078540 1.325956 -1.352898 11 1 0 -0.419172 2.624792 1.458317 12 1 0 0.920474 2.407758 -0.660936 13 6 0 2.712011 0.413350 -0.904550 14 6 0 1.626705 -2.112201 0.237657 15 1 0 -0.626169 -1.671093 1.602454 16 1 0 -1.230705 0.540707 2.559547 17 1 0 1.255392 -3.018387 0.691325 18 1 0 3.375274 -0.427378 -1.053639 19 1 0 2.529213 -2.267511 -0.333496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.429632 0.000000 3 O 1.471391 2.614280 0.000000 4 C 3.069687 3.710328 2.528449 0.000000 5 C 2.955203 4.023990 1.942703 1.388476 0.000000 6 C 3.109185 4.408333 2.467561 2.487371 1.488535 7 C 2.756815 3.901313 2.883405 2.893694 2.514535 8 C 2.303796 2.980326 2.870505 2.422620 2.754801 9 C 2.755268 3.155828 2.933951 1.412156 2.401089 10 H 4.859126 6.217632 3.791438 4.007902 2.721072 11 H 3.845022 4.239455 3.214517 1.085390 2.159984 12 H 3.642390 4.689564 2.319308 2.165712 1.091589 13 C 4.220116 5.597268 3.418108 3.649975 2.458529 14 C 3.646197 4.741842 3.974207 4.223359 3.776637 15 H 2.783896 3.107463 3.722814 3.412321 3.843786 16 H 3.416083 3.371567 3.788479 2.167417 3.387920 17 H 4.026691 4.884651 4.671290 4.876927 4.648959 18 H 4.816925 6.207893 4.232833 4.567641 3.467954 19 H 4.406445 5.616975 4.516390 4.921540 4.232109 6 7 8 9 10 6 C 0.000000 7 C 1.487942 0.000000 8 C 2.503890 1.477776 0.000000 9 C 2.861715 2.485069 1.387904 0.000000 10 H 2.135395 3.496024 4.637875 4.816730 0.000000 11 H 3.464904 3.977034 3.402173 2.171013 4.671605 12 H 2.211637 3.486897 3.831006 3.398183 2.511246 13 C 1.339866 2.498263 3.767955 4.172303 1.080837 14 C 2.491376 1.341398 2.460333 3.678592 4.056922 15 H 3.484911 2.194128 1.091718 2.151265 5.607252 16 H 3.949395 3.463517 2.156927 1.091961 5.873111 17 H 3.489661 2.135058 2.731025 4.053658 5.135760 18 H 2.136328 2.789575 4.228209 4.873664 1.803271 19 H 2.779027 2.137702 3.465713 4.591690 3.775439 11 12 13 14 15 11 H 0.000000 12 H 2.516542 0.000000 13 C 4.503101 2.691954 0.000000 14 C 5.302332 4.662217 2.976733 0.000000 15 H 4.303284 4.914475 4.666199 2.670709 0.000000 16 H 2.492930 4.299414 5.249876 4.538048 2.484663 17 H 5.936153 5.602128 4.055290 1.079287 2.487093 18 H 5.479368 3.770710 1.081188 2.750195 4.961169 19 H 5.986501 4.955139 2.747095 1.079286 3.749673 16 17 18 19 16 H 0.000000 17 H 4.726318 0.000000 18 H 5.933577 3.775199 0.000000 19 H 5.512963 1.799081 2.149538 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 16 0 1.396930 0.373008 -0.787109 2 8 0 2.758972 0.489832 -0.368732 3 8 0 0.653851 -0.838650 -1.167517 4 6 0 0.117519 -1.604233 1.181800 5 6 0 -0.682282 -1.553854 0.047937 6 6 0 -1.559910 -0.373686 -0.181652 7 6 0 -1.049664 0.913716 0.362605 8 6 0 0.206515 0.816296 1.134839 9 6 0 0.569842 -0.383850 1.729753 10 1 0 -3.088336 -1.445657 -1.218330 11 1 0 0.508614 -2.546690 1.551790 12 1 0 -0.889944 -2.451038 -0.538155 13 6 0 -2.730326 -0.506789 -0.820127 14 6 0 -1.671190 2.088563 0.181530 15 1 0 0.625405 1.754735 1.503231 16 1 0 1.302713 -0.399750 2.539088 17 1 0 -1.308121 3.021351 0.585196 18 1 0 -3.415435 0.312651 -0.987795 19 1 0 -2.591379 2.199844 -0.371396 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5575056 0.9429349 0.8592789 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 347.7708442272 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\Extension\at3815PM6optextendoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.004566 -0.000503 0.001416 Ang= -0.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644223931022E-02 A.U. after 13 cycles NFock= 12 Conv=0.53D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000183447 -0.000068997 0.000037041 2 8 -0.000012035 -0.000007389 0.000081565 3 8 0.000264825 0.000132242 -0.000160064 4 6 -0.000095148 -0.000161608 0.000212593 5 6 0.000059353 0.000076456 -0.000112478 6 6 0.000039787 -0.000023122 -0.000002160 7 6 0.000037380 -0.000021564 -0.000100448 8 6 0.000060022 -0.000233644 0.000007442 9 6 -0.000067949 0.000322919 0.000031469 10 1 -0.000001365 -0.000001137 -0.000000577 11 1 -0.000008071 0.000002426 0.000009748 12 1 -0.000082934 -0.000005682 -0.000029015 13 6 0.000007024 -0.000009333 0.000006221 14 6 0.000016453 0.000017634 0.000042234 15 1 -0.000025464 -0.000032942 -0.000005668 16 1 -0.000007383 0.000015078 -0.000007257 17 1 -0.000004257 -0.000002919 -0.000005511 18 1 -0.000000001 0.000001610 -0.000003608 19 1 0.000003213 -0.000000027 -0.000001527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000322919 RMS 0.000089552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000263904 RMS 0.000056095 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05775 -0.00101 0.00979 0.01099 0.01238 Eigenvalues --- 0.01714 0.01791 0.01928 0.02010 0.02103 Eigenvalues --- 0.02536 0.02846 0.03458 0.04003 0.04426 Eigenvalues --- 0.04500 0.06412 0.07798 0.08405 0.08533 Eigenvalues --- 0.08614 0.10147 0.10515 0.10710 0.10818 Eigenvalues --- 0.10955 0.13031 0.13734 0.14953 0.15435 Eigenvalues --- 0.17808 0.17968 0.26032 0.26276 0.26857 Eigenvalues --- 0.26925 0.27248 0.27915 0.27945 0.28077 Eigenvalues --- 0.30044 0.37104 0.37804 0.39181 0.45732 Eigenvalues --- 0.49408 0.57270 0.60492 0.70402 0.75453 Eigenvalues --- 0.76907 Eigenvectors required to have negative eigenvalues: R3 D37 D29 R2 D38 1 0.77315 -0.20312 0.18473 -0.18126 -0.17942 D17 D6 D9 D31 R5 1 -0.15650 0.15247 0.14506 0.13769 0.13760 RFO step: Lambda0=1.533444265D-07 Lambda=-1.02253942D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15184270 RMS(Int)= 0.00869007 Iteration 2 RMS(Cart)= 0.01513513 RMS(Int)= 0.00109357 Iteration 3 RMS(Cart)= 0.00012373 RMS(Int)= 0.00109184 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00109184 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70161 0.00004 0.00000 0.00065 0.00065 2.70227 R2 2.78053 0.00020 0.00000 0.00251 0.00251 2.78304 R3 3.67118 -0.00005 0.00000 -0.01342 -0.01342 3.65775 R4 2.62384 0.00020 0.00000 0.00304 0.00348 2.62732 R5 2.66859 -0.00010 0.00000 -0.00418 -0.00309 2.66550 R6 2.05109 0.00001 0.00000 0.00105 0.00105 2.05214 R7 2.81292 0.00008 0.00000 0.00313 0.00271 2.81564 R8 2.06280 0.00000 0.00000 -0.00364 -0.00364 2.05916 R9 2.81180 0.00002 0.00000 0.00079 -0.00034 2.81147 R10 2.53198 0.00000 0.00000 -0.00133 -0.00133 2.53065 R11 2.79259 0.00008 0.00000 0.00014 -0.00036 2.79224 R12 2.53487 -0.00001 0.00000 0.00014 0.00014 2.53501 R13 2.62276 0.00026 0.00000 0.00382 0.00444 2.62720 R14 2.06305 0.00004 0.00000 -0.00027 -0.00027 2.06278 R15 2.06351 0.00000 0.00000 0.00069 0.00069 2.06420 R16 2.04249 0.00000 0.00000 -0.00023 -0.00023 2.04226 R17 2.04315 0.00000 0.00000 -0.00018 -0.00018 2.04297 R18 2.03956 0.00000 0.00000 -0.00033 -0.00033 2.03923 R19 2.03956 0.00000 0.00000 0.00025 0.00025 2.03981 A1 2.24477 0.00005 0.00000 -0.00082 -0.00082 2.24395 A2 2.08145 -0.00013 0.00000 -0.00900 -0.00900 2.07245 A3 2.06011 0.00003 0.00000 0.00581 0.00461 2.06472 A4 2.11465 -0.00001 0.00000 -0.00374 -0.00317 2.11148 A5 2.09752 -0.00002 0.00000 -0.00061 0.00001 2.09753 A6 1.69925 -0.00004 0.00000 0.00968 0.00997 1.70922 A7 1.58792 0.00009 0.00000 0.03131 0.03152 1.61944 A8 1.66845 -0.00006 0.00000 -0.05171 -0.05183 1.61662 A9 2.08787 -0.00005 0.00000 -0.02441 -0.02645 2.06142 A10 2.11556 0.00003 0.00000 0.01054 0.01145 2.12701 A11 2.04504 0.00002 0.00000 0.01699 0.01819 2.06322 A12 2.01239 0.00004 0.00000 -0.00110 -0.00611 2.00628 A13 2.10571 -0.00001 0.00000 0.00018 0.00252 2.10823 A14 2.16495 -0.00003 0.00000 0.00049 0.00282 2.16776 A15 2.01042 0.00001 0.00000 0.00233 -0.00275 2.00768 A16 2.15260 0.00000 0.00000 -0.00437 -0.00199 2.15060 A17 2.12016 -0.00001 0.00000 0.00213 0.00451 2.12467 A18 2.09847 -0.00004 0.00000 0.00998 0.00690 2.10537 A19 2.03290 0.00002 0.00000 0.00160 0.00302 2.03592 A20 2.09234 0.00002 0.00000 -0.00119 -0.00011 2.09224 A21 2.09107 0.00000 0.00000 0.00474 0.00377 2.09484 A22 2.08287 -0.00002 0.00000 -0.00157 -0.00102 2.08185 A23 2.10132 0.00002 0.00000 -0.00254 -0.00208 2.09924 A24 2.15459 0.00000 0.00000 -0.00012 -0.00012 2.15448 A25 2.15571 0.00000 0.00000 0.00006 0.00006 2.15577 A26 1.97287 0.00000 0.00000 0.00006 0.00006 1.97293 A27 2.15388 0.00000 0.00000 0.00112 0.00112 2.15500 A28 2.15856 0.00000 0.00000 -0.00118 -0.00118 2.15738 A29 1.97068 0.00000 0.00000 0.00010 0.00009 1.97077 D1 1.86431 -0.00015 0.00000 -0.21850 -0.21850 1.64581 D2 -0.90453 0.00010 0.00000 0.15287 0.15375 -0.75078 D3 1.19071 0.00006 0.00000 0.13405 0.13347 1.32418 D4 -3.04301 0.00009 0.00000 0.15127 0.15097 -2.89204 D5 1.15211 0.00006 0.00000 0.03258 0.03270 1.18481 D6 -0.51214 -0.00001 0.00000 -0.00507 -0.00430 -0.51644 D7 2.91735 -0.00003 0.00000 -0.02039 -0.02020 2.89715 D8 -1.83160 0.00007 0.00000 0.02205 0.02191 -1.80969 D9 2.78734 -0.00001 0.00000 -0.01560 -0.01509 2.77225 D10 -0.06636 -0.00002 0.00000 -0.03092 -0.03099 -0.09734 D11 0.00389 0.00004 0.00000 -0.04365 -0.04355 -0.03967 D12 -3.00329 0.00001 0.00000 -0.04879 -0.04920 -3.05249 D13 2.98921 0.00003 0.00000 -0.03353 -0.03316 2.95605 D14 -0.01797 0.00001 0.00000 -0.03867 -0.03881 -0.05678 D15 -1.19370 -0.00001 0.00000 0.10639 0.10648 -1.08722 D16 1.96515 0.00000 0.00000 0.13299 0.13316 2.09831 D17 0.53488 -0.00001 0.00000 0.13305 0.13236 0.66724 D18 -2.58945 0.00000 0.00000 0.15965 0.15903 -2.43042 D19 -2.88318 0.00001 0.00000 0.14707 0.14692 -2.73626 D20 0.27568 0.00002 0.00000 0.17367 0.17359 0.44927 D21 -0.07270 0.00001 0.00000 -0.20005 -0.20004 -0.27275 D22 3.07280 0.00002 0.00000 -0.22693 -0.22702 2.84579 D23 3.05097 0.00000 0.00000 -0.22767 -0.22776 2.82321 D24 -0.08671 0.00001 0.00000 -0.25455 -0.25473 -0.34145 D25 -0.02717 0.00000 0.00000 -0.02156 -0.02171 -0.04889 D26 3.11119 0.00000 0.00000 -0.02206 -0.02221 3.08899 D27 3.13325 0.00000 0.00000 0.00747 0.00762 3.14088 D28 -0.01157 0.00001 0.00000 0.00698 0.00713 -0.00443 D29 -0.41355 0.00001 0.00000 0.15806 0.15767 -0.25587 D30 3.09199 -0.00001 0.00000 0.12789 0.12743 -3.06377 D31 2.72421 0.00000 0.00000 0.18437 0.18419 2.90840 D32 -0.05343 -0.00002 0.00000 0.15420 0.15394 0.10051 D33 3.12906 0.00000 0.00000 0.00455 0.00465 3.13371 D34 0.00110 -0.00001 0.00000 0.00134 0.00144 0.00254 D35 -0.00839 0.00001 0.00000 -0.02397 -0.02407 -0.03245 D36 -3.13634 0.00001 0.00000 -0.02718 -0.02728 3.11957 D37 0.46998 -0.00003 0.00000 -0.03067 -0.03150 0.43848 D38 -2.80747 -0.00001 0.00000 -0.02539 -0.02571 -2.83318 D39 -3.04792 -0.00001 0.00000 0.00121 0.00043 -3.04749 D40 -0.04218 0.00001 0.00000 0.00650 0.00622 -0.03597 Item Value Threshold Converged? Maximum Force 0.000264 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.528454 0.001800 NO RMS Displacement 0.157968 0.001200 NO Predicted change in Energy=-3.541416D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.516395 -0.399201 -0.649494 2 8 0 -2.809911 -0.281715 -0.051291 3 8 0 -0.676664 0.658797 -1.236349 4 6 0 -0.102259 1.651604 1.023423 5 6 0 0.664735 1.505162 -0.126907 6 6 0 1.581334 0.333807 -0.215143 7 6 0 1.043248 -0.928830 0.359011 8 6 0 -0.133971 -0.764664 1.236776 9 6 0 -0.484105 0.489060 1.725031 10 1 0 3.188394 1.385818 -1.146327 11 1 0 -0.514830 2.617012 1.301011 12 1 0 0.804694 2.323155 -0.833065 13 6 0 2.810189 0.462266 -0.731645 14 6 0 1.558851 -2.137416 0.088791 15 1 0 -0.504634 -1.664026 1.732050 16 1 0 -1.155706 0.578533 2.581843 17 1 0 1.176289 -3.055051 0.508411 18 1 0 3.527382 -0.345572 -0.773993 19 1 0 2.404852 -2.293920 -0.563079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.429977 0.000000 3 O 1.472721 2.615276 0.000000 4 C 3.000705 3.496300 2.534201 0.000000 5 C 2.942282 3.907917 1.935600 1.390318 0.000000 6 C 3.212769 4.437200 2.499407 2.470854 1.489970 7 C 2.801672 3.928606 2.832638 2.900392 2.510718 8 C 2.366996 3.008823 2.904669 2.425877 2.765804 9 C 2.737334 3.026349 2.972484 1.410521 2.404573 10 H 5.056498 6.321347 3.933870 3.950551 2.724392 11 H 3.728960 3.936843 3.209204 1.085948 2.160216 12 H 3.582230 4.523482 2.264320 2.172577 1.089660 13 C 4.412278 5.709808 3.528668 3.602380 2.460957 14 C 3.608822 4.748614 3.817373 4.241403 3.756906 15 H 2.880138 3.225739 3.773128 3.414303 3.855762 16 H 3.395232 3.226425 3.848962 2.165619 3.392635 17 H 3.955354 4.888196 4.502254 4.904337 4.632586 18 H 5.045598 6.378688 4.347014 4.515939 3.469680 19 H 4.355870 5.612901 4.320599 4.936574 4.201342 6 7 8 9 10 6 C 0.000000 7 C 1.487764 0.000000 8 C 2.501395 1.477588 0.000000 9 C 2.838030 2.491833 1.390256 0.000000 10 H 2.134590 3.496468 4.619725 4.747222 0.000000 11 H 3.450457 3.985972 3.403662 2.170004 4.606427 12 H 2.223173 3.471795 3.834052 3.401288 2.580456 13 C 1.339164 2.499352 3.748081 4.109543 1.080717 14 C 2.489945 1.341471 2.463324 3.708009 4.073586 15 H 3.483412 2.195835 1.091577 2.153195 5.587939 16 H 3.921021 3.471098 2.158084 1.092328 5.781190 17 H 3.488832 2.135610 2.737365 4.098511 5.148595 18 H 2.135643 2.791918 4.198135 4.799350 1.803124 19 H 2.775643 2.137214 3.467524 4.618062 3.807176 11 12 13 14 15 11 H 0.000000 12 H 2.526218 0.000000 13 C 4.453130 2.737736 0.000000 14 C 5.326746 4.616846 2.999552 0.000000 15 H 4.302695 4.918513 4.645316 2.679994 0.000000 16 H 2.491315 4.306794 5.169239 4.578264 2.484977 17 H 5.971632 5.555424 4.071717 1.079114 2.501549 18 H 5.424207 3.812954 1.081093 2.798252 4.927040 19 H 6.009711 4.893953 2.790928 1.079419 3.758922 16 17 18 19 16 H 0.000000 17 H 4.789598 0.000000 18 H 5.834973 3.809655 0.000000 19 H 5.551494 1.799104 2.258455 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 16 0 1.453031 0.417200 -0.757109 2 8 0 2.775795 0.354525 -0.217478 3 8 0 0.618149 -0.681650 -1.271313 4 6 0 0.178434 -1.618111 1.042097 5 6 0 -0.645073 -1.529366 -0.074570 6 6 0 -1.598521 -0.387210 -0.154748 7 6 0 -1.071382 0.907345 0.354853 8 6 0 0.149597 0.803642 1.180517 9 6 0 0.558400 -0.423860 1.689369 10 1 0 -3.215738 -1.512200 -0.976625 11 1 0 0.631400 -2.562476 1.328939 12 1 0 -0.793768 -2.372816 -0.748248 13 6 0 -2.845762 -0.565894 -0.608424 14 6 0 -1.633969 2.092054 0.072885 15 1 0 0.516488 1.728116 1.630271 16 1 0 1.271372 -0.467597 2.515770 17 1 0 -1.259241 3.032724 0.445987 18 1 0 -3.587381 0.220036 -0.641222 19 1 0 -2.513518 2.204407 -0.542677 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6174237 0.9318756 0.8441306 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 347.8254179199 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\Extension\at3815PM6optextendoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999924 -0.012297 -0.000533 -0.000023 Ang= -1.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.783808645525E-02 A.U. after 17 cycles NFock= 16 Conv=0.79D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.003287273 -0.000850156 0.000965698 2 8 0.000162066 -0.000329871 -0.001871623 3 8 -0.003929653 -0.001584897 0.001754333 4 6 0.002477584 0.003687051 -0.002243804 5 6 -0.001182039 -0.001543740 0.002026697 6 6 -0.000274745 0.000547790 -0.001400636 7 6 -0.002742235 -0.000211987 -0.000009152 8 6 -0.000369315 0.005096899 0.001109329 9 6 0.001422818 -0.006052985 0.000494637 10 1 -0.000022730 0.000005194 -0.000002924 11 1 -0.000060038 -0.000259647 0.000040403 12 1 0.002043551 0.000854398 0.000782110 13 6 -0.000653544 -0.000376875 -0.000486991 14 6 0.000669424 0.000264090 0.000352648 15 1 -0.000383267 0.000653971 -0.001508243 16 1 -0.000370845 -0.000095539 -0.000382861 17 1 -0.000025198 0.000089710 0.000010460 18 1 -0.000075789 -0.000017553 0.000185187 19 1 0.000026683 0.000124145 0.000184731 ------------------------------------------------------------------- Cartesian Forces: Max 0.006052985 RMS 0.001655525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005122451 RMS 0.001382896 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05774 0.00235 0.01020 0.01116 0.01302 Eigenvalues --- 0.01714 0.01799 0.01930 0.02011 0.02100 Eigenvalues --- 0.02542 0.02855 0.03511 0.04003 0.04425 Eigenvalues --- 0.04499 0.06451 0.07812 0.08408 0.08534 Eigenvalues --- 0.08617 0.10154 0.10530 0.10713 0.10819 Eigenvalues --- 0.10977 0.13066 0.13805 0.14923 0.15507 Eigenvalues --- 0.17763 0.18034 0.26020 0.26274 0.26857 Eigenvalues --- 0.26925 0.27233 0.27925 0.27945 0.28077 Eigenvalues --- 0.30046 0.37088 0.37804 0.39104 0.45707 Eigenvalues --- 0.49407 0.57264 0.60473 0.70505 0.75440 Eigenvalues --- 0.76925 Eigenvectors required to have negative eigenvalues: R3 D37 D29 D38 R2 1 0.77230 -0.20593 0.18878 -0.18176 -0.18110 D17 D6 D9 D31 R5 1 -0.15286 0.15054 0.14284 0.14245 0.13771 RFO step: Lambda0=2.301945095D-05 Lambda=-2.19287476D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08917856 RMS(Int)= 0.00305784 Iteration 2 RMS(Cart)= 0.00474520 RMS(Int)= 0.00030093 Iteration 3 RMS(Cart)= 0.00001541 RMS(Int)= 0.00030089 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70227 -0.00096 0.00000 -0.00130 -0.00130 2.70097 R2 2.78304 -0.00148 0.00000 -0.00113 -0.00113 2.78190 R3 3.65775 0.00106 0.00000 0.01001 0.01001 3.66776 R4 2.62732 -0.00216 0.00000 -0.00220 -0.00209 2.62523 R5 2.66550 0.00130 0.00000 0.00247 0.00274 2.66824 R6 2.05214 -0.00020 0.00000 -0.00118 -0.00118 2.05096 R7 2.81564 -0.00188 0.00000 -0.00194 -0.00202 2.81362 R8 2.05916 0.00040 0.00000 0.00308 0.00308 2.06224 R9 2.81147 -0.00055 0.00000 0.00161 0.00133 2.81280 R10 2.53065 -0.00061 0.00000 0.00005 0.00005 2.53070 R11 2.79224 -0.00128 0.00000 0.00032 0.00018 2.79241 R12 2.53501 -0.00028 0.00000 -0.00026 -0.00026 2.53476 R13 2.62720 -0.00510 0.00000 -0.00414 -0.00399 2.62321 R14 2.06278 -0.00109 0.00000 -0.00043 -0.00043 2.06235 R15 2.06420 -0.00008 0.00000 -0.00063 -0.00063 2.06357 R16 2.04226 0.00000 0.00000 0.00009 0.00009 2.04235 R17 2.04297 -0.00004 0.00000 0.00012 0.00012 2.04309 R18 2.03923 -0.00006 0.00000 0.00012 0.00012 2.03935 R19 2.03981 -0.00011 0.00000 -0.00027 -0.00027 2.03954 A1 2.24395 -0.00002 0.00000 0.00321 0.00321 2.24715 A2 2.07245 0.00073 0.00000 0.01287 0.01287 2.08532 A3 2.06472 -0.00085 0.00000 -0.00463 -0.00497 2.05975 A4 2.11148 0.00072 0.00000 0.00370 0.00383 2.11531 A5 2.09753 0.00003 0.00000 -0.00075 -0.00061 2.09693 A6 1.70922 0.00206 0.00000 -0.00128 -0.00113 1.70809 A7 1.61944 -0.00512 0.00000 -0.02512 -0.02504 1.59440 A8 1.61662 0.00280 0.00000 0.04489 0.04488 1.66150 A9 2.06142 0.00184 0.00000 0.01641 0.01585 2.07728 A10 2.12701 -0.00145 0.00000 -0.00864 -0.00859 2.11843 A11 2.06322 -0.00038 0.00000 -0.01320 -0.01286 2.05037 A12 2.00628 -0.00189 0.00000 0.00297 0.00168 2.00797 A13 2.10823 0.00130 0.00000 -0.00023 0.00042 2.10865 A14 2.16776 0.00060 0.00000 -0.00256 -0.00193 2.16584 A15 2.00768 0.00026 0.00000 0.00345 0.00206 2.00974 A16 2.15060 -0.00060 0.00000 -0.00136 -0.00073 2.14987 A17 2.12467 0.00035 0.00000 -0.00175 -0.00112 2.12355 A18 2.10537 0.00136 0.00000 0.00027 -0.00058 2.10479 A19 2.03592 -0.00077 0.00000 -0.00347 -0.00302 2.03291 A20 2.09224 -0.00040 0.00000 0.00005 0.00038 2.09261 A21 2.09484 -0.00081 0.00000 -0.00220 -0.00249 2.09235 A22 2.08185 0.00043 0.00000 -0.00020 -0.00004 2.08181 A23 2.09924 0.00022 0.00000 0.00157 0.00169 2.10093 A24 2.15448 0.00007 0.00000 0.00034 0.00034 2.15482 A25 2.15577 -0.00018 0.00000 -0.00063 -0.00063 2.15514 A26 1.97293 0.00011 0.00000 0.00030 0.00030 1.97322 A27 2.15500 -0.00003 0.00000 -0.00066 -0.00066 2.15434 A28 2.15738 -0.00008 0.00000 0.00033 0.00033 2.15770 A29 1.97077 0.00011 0.00000 0.00031 0.00031 1.97108 D1 1.64581 0.00349 0.00000 0.16434 0.16434 1.81015 D2 -0.75078 -0.00285 0.00000 -0.10894 -0.10861 -0.85939 D3 1.32418 -0.00166 0.00000 -0.09707 -0.09711 1.22707 D4 -2.89204 -0.00222 0.00000 -0.10869 -0.10899 -3.00103 D5 1.18481 -0.00433 0.00000 -0.03568 -0.03561 1.14920 D6 -0.51644 0.00004 0.00000 -0.00946 -0.00924 -0.52568 D7 2.89715 0.00003 0.00000 0.01536 0.01539 2.91254 D8 -1.80969 -0.00352 0.00000 -0.02263 -0.02264 -1.83233 D9 2.77225 0.00085 0.00000 0.00358 0.00373 2.77599 D10 -0.09734 0.00084 0.00000 0.02841 0.02836 -0.06898 D11 -0.03967 -0.00094 0.00000 0.03197 0.03199 -0.00768 D12 -3.05249 0.00039 0.00000 0.03923 0.03907 -3.01342 D13 2.95605 -0.00168 0.00000 0.01942 0.01955 2.97559 D14 -0.05678 -0.00034 0.00000 0.02668 0.02663 -0.03015 D15 -1.08722 0.00028 0.00000 -0.04881 -0.04872 -1.13594 D16 2.09831 0.00007 0.00000 -0.05318 -0.05311 2.04520 D17 0.66724 0.00008 0.00000 -0.06170 -0.06191 0.60533 D18 -2.43042 -0.00013 0.00000 -0.06607 -0.06630 -2.49672 D19 -2.73626 -0.00010 0.00000 -0.08511 -0.08513 -2.82139 D20 0.44927 -0.00031 0.00000 -0.08947 -0.08952 0.35975 D21 -0.27275 -0.00002 0.00000 0.10371 0.10360 -0.16914 D22 2.84579 0.00016 0.00000 0.12013 0.12002 2.96580 D23 2.82321 0.00022 0.00000 0.10832 0.10823 2.93144 D24 -0.34145 0.00040 0.00000 0.12474 0.12464 -0.21680 D25 -0.04889 0.00008 0.00000 0.00346 0.00344 -0.04545 D26 3.08899 -0.00003 0.00000 0.00405 0.00404 3.09302 D27 3.14088 -0.00009 0.00000 -0.00148 -0.00146 3.13941 D28 -0.00443 -0.00020 0.00000 -0.00089 -0.00087 -0.00531 D29 -0.25587 -0.00023 0.00000 -0.08242 -0.08257 -0.33845 D30 -3.06377 -0.00074 0.00000 -0.07220 -0.07235 -3.13612 D31 2.90840 -0.00040 0.00000 -0.09858 -0.09872 2.80968 D32 0.10051 -0.00090 0.00000 -0.08836 -0.08850 0.01201 D33 3.13371 -0.00010 0.00000 -0.00435 -0.00431 3.12939 D34 0.00254 0.00005 0.00000 -0.00197 -0.00194 0.00060 D35 -0.03245 0.00009 0.00000 0.01322 0.01319 -0.01927 D36 3.11957 0.00024 0.00000 0.01559 0.01556 3.13513 D37 0.43848 0.00064 0.00000 0.01306 0.01278 0.45126 D38 -2.83318 -0.00070 0.00000 0.00560 0.00549 -2.82769 D39 -3.04749 0.00110 0.00000 0.00185 0.00156 -3.04593 D40 -0.03597 -0.00023 0.00000 -0.00561 -0.00573 -0.04169 Item Value Threshold Converged? Maximum Force 0.005122 0.000450 NO RMS Force 0.001383 0.000300 NO Maximum Displacement 0.308411 0.001800 NO RMS Displacement 0.090072 0.001200 NO Predicted change in Energy=-1.283662D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.449815 -0.416589 -0.684819 2 8 0 -2.789756 -0.444919 -0.188204 3 8 0 -0.679427 0.730385 -1.192846 4 6 0 -0.067184 1.669241 1.082835 5 6 0 0.689094 1.532486 -0.074428 6 6 0 1.564624 0.338064 -0.228151 7 6 0 1.029106 -0.916654 0.367199 8 6 0 -0.172957 -0.748675 1.210034 9 6 0 -0.499539 0.494064 1.735287 10 1 0 3.138766 1.352357 -1.253259 11 1 0 -0.444646 2.637210 1.396662 12 1 0 0.873285 2.380348 -0.736334 13 6 0 2.760717 0.436102 -0.822440 14 6 0 1.579924 -2.121692 0.158244 15 1 0 -0.580835 -1.654487 1.661901 16 1 0 -1.193590 0.573713 2.574571 17 1 0 1.201648 -3.032455 0.596475 18 1 0 3.448795 -0.392314 -0.918246 19 1 0 2.453279 -2.281367 -0.455428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.429290 0.000000 3 O 1.472120 2.616129 0.000000 4 C 3.063813 3.673909 2.536733 0.000000 5 C 2.957431 4.003182 1.940895 1.389214 0.000000 6 C 3.140843 4.424396 2.473928 2.480628 1.488902 7 C 2.738952 3.887765 2.839993 2.898420 2.511758 8 C 2.308921 2.982445 2.866699 2.423569 2.756206 9 C 2.754855 3.134741 2.943156 1.411972 2.401299 10 H 4.950492 6.285850 3.868992 3.979430 2.724515 11 H 3.829963 4.184598 3.224384 1.085324 2.160992 12 H 3.636249 4.658374 2.311211 2.167840 1.091291 13 C 4.298210 5.655635 3.472520 3.625980 2.460326 14 C 3.577353 4.693154 3.881296 4.235447 3.768386 15 H 2.791883 3.124944 3.721144 3.412671 3.845042 16 H 3.416134 3.349370 3.805567 2.166621 3.388353 17 H 3.938874 4.821034 4.571551 4.894122 4.642360 18 H 4.904229 6.281341 4.286966 4.540534 3.468838 19 H 4.331762 5.561777 4.407752 4.932168 4.219358 6 7 8 9 10 6 C 0.000000 7 C 1.488468 0.000000 8 C 2.503710 1.477682 0.000000 9 C 2.853103 2.489688 1.388145 0.000000 10 H 2.134844 3.496421 4.631377 4.785952 0.000000 11 H 3.458794 3.982673 3.401891 2.170426 4.638294 12 H 2.215203 3.480271 3.830634 3.398768 2.540941 13 C 1.339190 2.498733 3.760464 4.144224 1.080763 14 C 2.489967 1.341335 2.462525 3.695052 4.060954 15 H 3.485046 2.193755 1.091349 2.151341 5.601312 16 H 3.939356 3.469015 2.156934 1.091993 5.833342 17 H 3.488862 2.135171 2.735259 4.077655 5.138144 18 H 2.135365 2.789658 4.215881 4.839033 1.803394 19 H 2.775388 2.137153 3.466990 4.606667 3.782906 11 12 13 14 15 11 H 0.000000 12 H 2.520435 0.000000 13 C 4.477012 2.711071 0.000000 14 C 5.317867 4.644133 2.983006 0.000000 15 H 4.302041 4.913847 4.659236 2.673600 0.000000 16 H 2.491265 4.300929 5.214898 4.560287 2.484615 17 H 5.957825 5.584142 4.058929 1.079180 2.492222 18 H 5.449376 3.788668 1.081159 2.764463 4.948550 19 H 6.001716 4.930200 2.759321 1.079277 3.752586 16 17 18 19 16 H 0.000000 17 H 4.759672 0.000000 18 H 5.889373 3.783437 0.000000 19 H 5.534620 1.799226 2.184896 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 16 0 1.414164 0.409233 -0.753966 2 8 0 2.771756 0.436533 -0.307795 3 8 0 0.624957 -0.736838 -1.234396 4 6 0 0.098003 -1.678705 1.061299 5 6 0 -0.701004 -1.540148 -0.066666 6 6 0 -1.581309 -0.345292 -0.185873 7 6 0 -1.023508 0.908460 0.390756 8 6 0 0.209197 0.739005 1.187792 9 6 0 0.554825 -0.504547 1.698740 10 1 0 -3.193012 -1.357760 -1.152765 11 1 0 0.486647 -2.647205 1.359447 12 1 0 -0.910090 -2.387042 -0.722387 13 6 0 -2.798829 -0.442201 -0.735128 14 6 0 -1.581391 2.113927 0.204221 15 1 0 0.633972 1.644084 1.625331 16 1 0 1.279767 -0.585539 2.511358 17 1 0 -1.186706 3.023984 0.629249 18 1 0 -3.489758 0.386522 -0.803977 19 1 0 -2.477046 2.274677 -0.376123 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5780479 0.9444377 0.8538654 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 347.9116604688 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\Extension\at3815PM6optextendoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999853 -0.014157 -0.000979 0.009632 Ang= -1.97 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.658887827313E-02 A.U. after 17 cycles NFock= 16 Conv=0.44D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000635003 0.000123867 -0.000046174 2 8 -0.000220786 0.000064499 -0.000207014 3 8 -0.000600402 0.000482172 0.000493784 4 6 -0.000326059 -0.000024161 -0.000634464 5 6 -0.000058883 -0.000236080 0.000003283 6 6 -0.000216766 -0.000055593 0.000622618 7 6 0.000404788 0.000045217 0.000272453 8 6 -0.000370948 0.000146312 -0.000582084 9 6 0.000317935 -0.000238682 0.000084073 10 1 0.000014265 0.000008268 0.000006681 11 1 0.000070133 0.000036550 -0.000001890 12 1 0.000218940 -0.000099435 0.000053732 13 6 -0.000158939 -0.000054130 -0.000520672 14 6 0.000204785 -0.000037421 0.000308116 15 1 0.000011207 -0.000055246 0.000090281 16 1 0.000055960 -0.000065009 0.000085269 17 1 0.000017507 -0.000014584 0.000005506 18 1 0.000008452 -0.000002637 -0.000030219 19 1 -0.000006193 -0.000023907 -0.000003280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000635003 RMS 0.000258053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000727217 RMS 0.000210787 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06090 0.00221 0.01037 0.01122 0.01245 Eigenvalues --- 0.01717 0.01817 0.01937 0.02011 0.02093 Eigenvalues --- 0.02509 0.02856 0.03571 0.04008 0.04426 Eigenvalues --- 0.04501 0.06459 0.07805 0.08410 0.08533 Eigenvalues --- 0.08617 0.10156 0.10525 0.10710 0.10819 Eigenvalues --- 0.10971 0.13112 0.13841 0.14948 0.15565 Eigenvalues --- 0.17843 0.18108 0.26029 0.26281 0.26857 Eigenvalues --- 0.26926 0.27248 0.27924 0.27945 0.28078 Eigenvalues --- 0.30215 0.37103 0.37808 0.39155 0.45734 Eigenvalues --- 0.49412 0.57270 0.60514 0.70521 0.75450 Eigenvalues --- 0.76927 Eigenvectors required to have negative eigenvalues: R3 D37 D29 R2 D38 1 0.77487 -0.20160 0.19181 -0.18645 -0.17830 D6 D31 D17 D9 R5 1 0.15188 0.14848 -0.14720 0.14233 0.14179 RFO step: Lambda0=6.411452104D-07 Lambda=-3.53448481D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07658171 RMS(Int)= 0.00130003 Iteration 2 RMS(Cart)= 0.00226366 RMS(Int)= 0.00026602 Iteration 3 RMS(Cart)= 0.00000151 RMS(Int)= 0.00026602 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026602 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70097 0.00013 0.00000 0.00054 0.00054 2.70151 R2 2.78190 -0.00045 0.00000 -0.00436 -0.00436 2.77755 R3 3.66776 -0.00028 0.00000 0.00856 0.00856 3.67632 R4 2.62523 -0.00041 0.00000 -0.00376 -0.00366 2.62158 R5 2.66824 0.00019 0.00000 0.00219 0.00249 2.67073 R6 2.05096 0.00001 0.00000 0.00022 0.00022 2.05118 R7 2.81362 0.00009 0.00000 -0.00070 -0.00086 2.81276 R8 2.06224 -0.00007 0.00000 0.00005 0.00005 2.06229 R9 2.81280 -0.00009 0.00000 -0.00175 -0.00205 2.81075 R10 2.53070 0.00012 0.00000 0.00185 0.00185 2.53255 R11 2.79241 -0.00008 0.00000 -0.00015 -0.00024 2.79217 R12 2.53476 0.00011 0.00000 0.00033 0.00033 2.53509 R13 2.62321 -0.00009 0.00000 -0.00257 -0.00238 2.62083 R14 2.06235 0.00008 0.00000 0.00099 0.00099 2.06334 R15 2.06357 0.00003 0.00000 0.00013 0.00013 2.06370 R16 2.04235 0.00001 0.00000 0.00020 0.00020 2.04255 R17 2.04309 0.00001 0.00000 0.00005 0.00005 2.04314 R18 2.03935 0.00001 0.00000 0.00024 0.00024 2.03959 R19 2.03954 0.00000 0.00000 0.00001 0.00001 2.03954 A1 2.24715 -0.00031 0.00000 -0.00361 -0.00361 2.24354 A2 2.08532 0.00048 0.00000 -0.00652 -0.00652 2.07879 A3 2.05975 -0.00006 0.00000 0.00107 0.00076 2.06050 A4 2.11531 -0.00005 0.00000 -0.00058 -0.00043 2.11489 A5 2.09693 0.00012 0.00000 0.00041 0.00056 2.09748 A6 1.70809 -0.00037 0.00000 -0.01650 -0.01648 1.69161 A7 1.59440 0.00073 0.00000 0.00140 0.00151 1.59592 A8 1.66150 -0.00026 0.00000 -0.00228 -0.00233 1.65917 A9 2.07728 -0.00016 0.00000 0.01188 0.01125 2.08853 A10 2.11843 0.00021 0.00000 -0.00052 -0.00032 2.11811 A11 2.05037 -0.00008 0.00000 -0.00622 -0.00598 2.04438 A12 2.00797 0.00033 0.00000 0.00833 0.00698 2.01495 A13 2.10865 -0.00026 0.00000 -0.00548 -0.00497 2.10368 A14 2.16584 -0.00007 0.00000 -0.00187 -0.00136 2.16447 A15 2.00974 -0.00018 0.00000 0.00118 0.00000 2.00974 A16 2.14987 0.00017 0.00000 0.00341 0.00399 2.15386 A17 2.12355 0.00001 0.00000 -0.00454 -0.00396 2.11959 A18 2.10479 -0.00011 0.00000 -0.00597 -0.00664 2.09815 A19 2.03291 0.00005 0.00000 -0.00034 -0.00013 2.03277 A20 2.09261 -0.00001 0.00000 -0.00086 -0.00066 2.09196 A21 2.09235 0.00018 0.00000 -0.00007 -0.00030 2.09205 A22 2.08181 -0.00002 0.00000 0.00047 0.00059 2.08241 A23 2.10093 -0.00014 0.00000 0.00003 0.00014 2.10107 A24 2.15482 0.00000 0.00000 -0.00027 -0.00027 2.15454 A25 2.15514 0.00002 0.00000 0.00090 0.00090 2.15604 A26 1.97322 -0.00002 0.00000 -0.00063 -0.00063 1.97260 A27 2.15434 0.00001 0.00000 -0.00040 -0.00040 2.15394 A28 2.15770 0.00002 0.00000 0.00112 0.00112 2.15882 A29 1.97108 -0.00003 0.00000 -0.00073 -0.00073 1.97035 D1 1.81015 0.00054 0.00000 0.06230 0.06230 1.87245 D2 -0.85939 -0.00001 0.00000 -0.05002 -0.04971 -0.90909 D3 1.22707 -0.00008 0.00000 -0.03946 -0.03974 1.18733 D4 -3.00103 -0.00010 0.00000 -0.04573 -0.04577 -3.04680 D5 1.14920 0.00062 0.00000 0.01862 0.01858 1.16778 D6 -0.52568 0.00002 0.00000 0.02410 0.02424 -0.50144 D7 2.91254 0.00013 0.00000 0.00505 0.00509 2.91762 D8 -1.83233 0.00046 0.00000 0.01217 0.01209 -1.82023 D9 2.77599 -0.00014 0.00000 0.01766 0.01775 2.79374 D10 -0.06898 -0.00004 0.00000 -0.00139 -0.00140 -0.07038 D11 -0.00768 0.00012 0.00000 0.00378 0.00373 -0.00394 D12 -3.01342 -0.00003 0.00000 0.00010 0.00002 -3.01340 D13 2.97559 0.00027 0.00000 0.01005 0.01006 2.98566 D14 -0.03015 0.00012 0.00000 0.00637 0.00635 -0.02380 D15 -1.13594 -0.00013 0.00000 -0.06087 -0.06089 -1.19683 D16 2.04520 -0.00014 0.00000 -0.08706 -0.08706 1.95814 D17 0.60533 -0.00017 0.00000 -0.07763 -0.07771 0.52761 D18 -2.49672 -0.00018 0.00000 -0.10381 -0.10388 -2.60060 D19 -2.82139 -0.00022 0.00000 -0.05851 -0.05855 -2.87994 D20 0.35975 -0.00023 0.00000 -0.08469 -0.08472 0.27503 D21 -0.16914 0.00033 0.00000 0.09834 0.09835 -0.07080 D22 2.96580 0.00029 0.00000 0.10719 0.10723 3.07303 D23 2.93144 0.00033 0.00000 0.12542 0.12545 3.05689 D24 -0.21680 0.00030 0.00000 0.13426 0.13434 -0.08247 D25 -0.04545 0.00002 0.00000 0.02140 0.02131 -0.02414 D26 3.09302 0.00003 0.00000 0.02079 0.02070 3.11372 D27 3.13941 0.00000 0.00000 -0.00747 -0.00738 3.13204 D28 -0.00531 0.00001 0.00000 -0.00808 -0.00799 -0.01329 D29 -0.33845 -0.00028 0.00000 -0.07481 -0.07471 -0.41315 D30 -3.13612 -0.00002 0.00000 -0.05219 -0.05218 3.09489 D31 2.80968 -0.00024 0.00000 -0.08354 -0.08343 2.72625 D32 0.01201 0.00001 0.00000 -0.06092 -0.06090 -0.04890 D33 3.12939 0.00001 0.00000 0.00031 0.00031 3.12970 D34 0.00060 0.00001 0.00000 0.00152 0.00151 0.00212 D35 -0.01927 -0.00003 0.00000 0.00974 0.00975 -0.00952 D36 3.13513 -0.00003 0.00000 0.01095 0.01096 -3.13710 D37 0.45126 0.00010 0.00000 0.02155 0.02142 0.47268 D38 -2.82769 0.00026 0.00000 0.02531 0.02520 -2.80248 D39 -3.04593 -0.00015 0.00000 -0.00179 -0.00182 -3.04775 D40 -0.04169 0.00001 0.00000 0.00197 0.00196 -0.03973 Item Value Threshold Converged? Maximum Force 0.000727 0.000450 NO RMS Force 0.000211 0.000300 YES Maximum Displacement 0.262919 0.001800 NO RMS Displacement 0.076730 0.001200 NO Predicted change in Energy=-1.986129D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.438491 -0.359995 -0.729462 2 8 0 -2.792288 -0.425157 -0.274844 3 8 0 -0.679025 0.815177 -1.179503 4 6 0 -0.061698 1.656055 1.116486 5 6 0 0.712168 1.540255 -0.029055 6 6 0 1.558283 0.331861 -0.227412 7 6 0 1.039323 -0.919539 0.386585 8 6 0 -0.194301 -0.762770 1.184557 9 6 0 -0.519378 0.469188 1.732326 10 1 0 3.075512 1.324654 -1.355884 11 1 0 -0.428708 2.621090 1.451434 12 1 0 0.921071 2.403666 -0.662973 13 6 0 2.711184 0.411893 -0.905983 14 6 0 1.632453 -2.114140 0.242435 15 1 0 -0.619364 -1.675115 1.607801 16 1 0 -1.227171 0.535620 2.561310 17 1 0 1.261865 -3.020365 0.696664 18 1 0 3.374655 -0.428255 -1.057377 19 1 0 2.535401 -2.269303 -0.328050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.429577 0.000000 3 O 1.469815 2.612033 0.000000 4 C 3.060643 3.704506 2.521851 0.000000 5 C 2.954124 4.025477 1.945427 1.387278 0.000000 6 C 3.116307 4.416196 2.479036 2.486742 1.488446 7 C 2.774565 3.919584 2.900792 2.894596 2.516023 8 C 2.318125 2.998895 2.883341 2.423413 2.756531 9 C 2.755488 3.161441 2.936656 1.413288 2.401323 10 H 4.858669 6.217842 3.793049 4.008057 2.718888 11 H 3.829207 4.224472 3.200907 1.085440 2.159085 12 H 3.634525 4.684220 2.313095 2.165925 1.091316 13 C 4.224544 5.602427 3.425051 3.650643 2.457289 14 C 3.667738 4.764302 3.993212 4.224747 3.778258 15 H 2.804159 3.135019 3.738205 3.413074 3.845891 16 H 3.417010 3.378824 3.791082 2.168230 3.388262 17 H 4.050102 4.910711 4.690250 4.878214 4.650600 18 H 4.824786 6.216393 4.241858 4.569304 3.467177 19 H 4.427009 5.638082 4.535584 4.923417 4.233947 6 7 8 9 10 6 C 0.000000 7 C 1.487385 0.000000 8 C 2.502683 1.477553 0.000000 9 C 2.859389 2.483773 1.386883 0.000000 10 H 2.135666 3.495521 4.637117 4.815817 0.000000 11 H 3.465144 3.978074 3.402452 2.172051 4.673471 12 H 2.210912 3.487011 3.831937 3.399199 2.507191 13 C 1.340166 2.497711 3.767231 4.171389 1.080869 14 C 2.491822 1.341512 2.459843 3.677463 4.057382 15 H 3.483978 2.193971 1.091873 2.150241 5.606617 16 H 3.946801 3.461779 2.155942 1.092062 5.871973 17 H 3.489870 2.135215 2.730420 4.052456 5.136288 18 H 2.136779 2.789294 4.227956 4.873534 1.803132 19 H 2.780457 2.137947 3.465385 4.590877 3.776862 11 12 13 14 15 11 H 0.000000 12 H 2.517914 0.000000 13 C 4.505207 2.689000 0.000000 14 C 5.304005 4.662232 2.977141 0.000000 15 H 4.303275 4.915873 4.665540 2.669766 0.000000 16 H 2.493703 4.301226 5.248625 4.536062 2.483134 17 H 5.937485 5.602220 4.055785 1.079306 2.485738 18 H 5.482536 3.767679 1.081185 2.750815 4.960848 19 H 5.989027 4.955288 2.748402 1.079279 3.748750 16 17 18 19 16 H 0.000000 17 H 4.724112 0.000000 18 H 5.933022 3.776184 0.000000 19 H 5.511165 1.798896 2.150749 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 16 0 1.403190 0.362242 -0.790501 2 8 0 2.763849 0.494883 -0.372526 3 8 0 0.670718 -0.860085 -1.150719 4 6 0 0.129349 -1.576778 1.205763 5 6 0 -0.672296 -1.554064 0.073778 6 6 0 -1.559307 -0.385478 -0.177397 7 6 0 -1.065974 0.915852 0.347460 8 6 0 0.188852 0.844535 1.124305 9 6 0 0.563472 -0.341522 1.737800 10 1 0 -3.069286 -1.489627 -1.207877 11 1 0 0.533054 -2.508308 1.589759 12 1 0 -0.868169 -2.460397 -0.501692 13 6 0 -2.723596 -0.540739 -0.822665 14 6 0 -1.698583 2.081436 0.145280 15 1 0 0.594672 1.793164 1.481518 16 1 0 1.290730 -0.336283 2.552458 17 1 0 -1.346342 3.024251 0.535059 18 1 0 -3.415738 0.268696 -1.008989 19 1 0 -2.618001 2.174790 -0.412214 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5577662 0.9388133 0.8565228 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 347.5722417087 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\Extension\at3815PM6optextendoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999265 0.035865 0.003263 -0.013130 Ang= 4.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.647395378564E-02 A.U. after 16 cycles NFock= 15 Conv=0.56D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000405334 -0.000310132 -0.000139245 2 8 0.000439084 -0.000139777 0.000187320 3 8 -0.000055662 -0.000760276 -0.000652506 4 6 0.000601343 0.000160112 0.000667274 5 6 0.000262837 0.000294977 0.000364472 6 6 0.000183135 0.000152458 -0.000803101 7 6 -0.000855258 -0.000067642 -0.000568586 8 6 0.000487786 0.000196337 0.001052601 9 6 -0.000318159 -0.000020296 0.000080045 10 1 -0.000021474 -0.000010029 -0.000002931 11 1 -0.000071856 -0.000067593 0.000035023 12 1 0.000136424 0.000271901 0.000167465 13 6 -0.000046140 -0.000068851 0.000172356 14 6 0.000060547 0.000124164 0.000049346 15 1 -0.000205411 0.000073772 -0.000449308 16 1 -0.000166916 0.000106737 -0.000211017 17 1 -0.000040135 0.000017231 -0.000027565 18 1 -0.000011628 0.000004127 0.000045271 19 1 0.000026817 0.000042779 0.000033086 ------------------------------------------------------------------- Cartesian Forces: Max 0.001052601 RMS 0.000336160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001586018 RMS 0.000374596 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06207 0.00238 0.00694 0.01101 0.01288 Eigenvalues --- 0.01671 0.01763 0.01908 0.02006 0.02040 Eigenvalues --- 0.02447 0.02861 0.03617 0.04394 0.04448 Eigenvalues --- 0.04658 0.06428 0.07811 0.08451 0.08533 Eigenvalues --- 0.08619 0.10145 0.10515 0.10711 0.10818 Eigenvalues --- 0.10955 0.13342 0.13959 0.14959 0.15670 Eigenvalues --- 0.17889 0.18650 0.26033 0.26274 0.26857 Eigenvalues --- 0.26925 0.27249 0.27932 0.27945 0.28077 Eigenvalues --- 0.29894 0.37115 0.37821 0.39182 0.45734 Eigenvalues --- 0.49417 0.57294 0.60538 0.70648 0.75454 Eigenvalues --- 0.76932 Eigenvectors required to have negative eigenvalues: R3 D29 R2 D6 D37 1 0.77735 0.18828 -0.18641 0.18040 -0.17976 D17 D9 D31 D38 D18 1 -0.15777 0.15568 0.15474 -0.15382 -0.13995 RFO step: Lambda0=8.596368649D-06 Lambda=-7.32831135D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00771476 RMS(Int)= 0.00002236 Iteration 2 RMS(Cart)= 0.00003102 RMS(Int)= 0.00000910 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000910 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70151 -0.00035 0.00000 0.00013 0.00013 2.70164 R2 2.77755 0.00036 0.00000 0.00292 0.00292 2.78046 R3 3.67632 0.00082 0.00000 -0.00406 -0.00406 3.67227 R4 2.62158 0.00043 0.00000 0.00226 0.00226 2.62383 R5 2.67073 -0.00025 0.00000 -0.00219 -0.00219 2.66854 R6 2.05118 -0.00002 0.00000 -0.00004 -0.00004 2.05115 R7 2.81276 -0.00031 0.00000 0.00024 0.00024 2.81299 R8 2.06229 0.00014 0.00000 0.00042 0.00042 2.06271 R9 2.81075 0.00017 0.00000 0.00112 0.00112 2.81187 R10 2.53255 -0.00018 0.00000 -0.00058 -0.00058 2.53197 R11 2.79217 0.00012 0.00000 0.00050 0.00050 2.79267 R12 2.53509 -0.00015 0.00000 -0.00023 -0.00023 2.53486 R13 2.62083 -0.00023 0.00000 0.00197 0.00197 2.62280 R14 2.06334 -0.00016 0.00000 -0.00031 -0.00031 2.06303 R15 2.06370 -0.00005 0.00000 -0.00018 -0.00018 2.06352 R16 2.04255 -0.00001 0.00000 -0.00007 -0.00007 2.04248 R17 2.04314 -0.00002 0.00000 -0.00001 -0.00001 2.04313 R18 2.03959 -0.00001 0.00000 -0.00004 -0.00004 2.03956 R19 2.03954 0.00000 0.00000 0.00003 0.00003 2.03957 A1 2.24354 0.00055 0.00000 0.00138 0.00138 2.24492 A2 2.07879 -0.00081 0.00000 0.00222 0.00222 2.08101 A3 2.06050 0.00015 0.00000 -0.00008 -0.00010 2.06041 A4 2.11489 0.00005 0.00000 -0.00035 -0.00034 2.11454 A5 2.09748 -0.00024 0.00000 -0.00014 -0.00013 2.09735 A6 1.69161 0.00081 0.00000 0.00841 0.00840 1.70001 A7 1.59592 -0.00159 0.00000 -0.00831 -0.00830 1.58762 A8 1.65917 0.00064 0.00000 0.00802 0.00802 1.66719 A9 2.08853 0.00036 0.00000 -0.00105 -0.00106 2.08747 A10 2.11811 -0.00049 0.00000 -0.00239 -0.00242 2.11569 A11 2.04438 0.00016 0.00000 0.00116 0.00116 2.04554 A12 2.01495 -0.00063 0.00000 -0.00254 -0.00254 2.01241 A13 2.10368 0.00045 0.00000 0.00207 0.00207 2.10575 A14 2.16447 0.00018 0.00000 0.00040 0.00040 2.16488 A15 2.00974 0.00034 0.00000 0.00089 0.00088 2.01062 A16 2.15386 -0.00028 0.00000 -0.00133 -0.00133 2.15253 A17 2.11959 -0.00006 0.00000 0.00044 0.00044 2.12002 A18 2.09815 0.00021 0.00000 0.00021 0.00021 2.09836 A19 2.03277 -0.00008 0.00000 0.00032 0.00032 2.03309 A20 2.09196 0.00002 0.00000 0.00070 0.00070 2.09266 A21 2.09205 -0.00036 0.00000 -0.00095 -0.00096 2.09110 A22 2.08241 0.00007 0.00000 0.00037 0.00038 2.08278 A23 2.10107 0.00025 0.00000 0.00030 0.00030 2.10137 A24 2.15454 0.00000 0.00000 0.00001 0.00001 2.15455 A25 2.15604 -0.00003 0.00000 -0.00028 -0.00029 2.15575 A26 1.97260 0.00003 0.00000 0.00028 0.00028 1.97288 A27 2.15394 -0.00001 0.00000 -0.00004 -0.00004 2.15390 A28 2.15882 -0.00003 0.00000 -0.00029 -0.00029 2.15853 A29 1.97035 0.00004 0.00000 0.00034 0.00034 1.97069 D1 1.87245 -0.00061 0.00000 -0.01498 -0.01498 1.85747 D2 -0.90909 -0.00057 0.00000 0.00884 0.00888 -0.90021 D3 1.18733 -0.00037 0.00000 0.00732 0.00732 1.19464 D4 -3.04680 -0.00035 0.00000 0.00815 0.00810 -3.03870 D5 1.16778 -0.00132 0.00000 -0.01612 -0.01612 1.15165 D6 -0.50144 0.00000 0.00000 -0.01117 -0.01117 -0.51261 D7 2.91762 -0.00015 0.00000 -0.00171 -0.00173 2.91590 D8 -1.82023 -0.00100 0.00000 -0.01194 -0.01194 -1.83218 D9 2.79374 0.00032 0.00000 -0.00699 -0.00699 2.78674 D10 -0.07038 0.00017 0.00000 0.00247 0.00245 -0.06793 D11 -0.00394 -0.00015 0.00000 0.00838 0.00838 0.00443 D12 -3.01340 0.00016 0.00000 0.01073 0.01072 -3.00267 D13 2.98566 -0.00044 0.00000 0.00423 0.00422 2.98988 D14 -0.02380 -0.00013 0.00000 0.00657 0.00657 -0.01723 D15 -1.19683 -0.00002 0.00000 0.00306 0.00305 -1.19378 D16 1.95814 -0.00004 0.00000 0.00758 0.00757 1.96572 D17 0.52761 0.00004 0.00000 0.00784 0.00784 0.53545 D18 -2.60060 0.00001 0.00000 0.01236 0.01236 -2.58824 D19 -2.87994 0.00008 0.00000 -0.00176 -0.00178 -2.88172 D20 0.27503 0.00005 0.00000 0.00275 0.00274 0.27778 D21 -0.07080 -0.00024 0.00000 -0.00270 -0.00270 -0.07350 D22 3.07303 -0.00011 0.00000 0.00004 0.00004 3.07307 D23 3.05689 -0.00021 0.00000 -0.00738 -0.00738 3.04950 D24 -0.08247 -0.00008 0.00000 -0.00464 -0.00464 -0.08711 D25 -0.02414 0.00000 0.00000 -0.00341 -0.00341 -0.02755 D26 3.11372 -0.00002 0.00000 -0.00274 -0.00275 3.11097 D27 3.13204 -0.00002 0.00000 0.00154 0.00154 3.13358 D28 -0.01329 -0.00004 0.00000 0.00220 0.00221 -0.01108 D29 -0.41315 0.00020 0.00000 0.00046 0.00046 -0.41269 D30 3.09489 -0.00024 0.00000 -0.00329 -0.00329 3.09160 D31 2.72625 0.00007 0.00000 -0.00223 -0.00222 2.72402 D32 -0.04890 -0.00036 0.00000 -0.00598 -0.00598 -0.05488 D33 3.12970 -0.00003 0.00000 -0.00097 -0.00097 3.12873 D34 0.00212 -0.00003 0.00000 -0.00165 -0.00166 0.00046 D35 -0.00952 0.00010 0.00000 0.00194 0.00194 -0.00757 D36 -3.13710 0.00011 0.00000 0.00125 0.00125 -3.13585 D37 0.47268 -0.00012 0.00000 -0.00344 -0.00344 0.46924 D38 -2.80248 -0.00045 0.00000 -0.00580 -0.00581 -2.80829 D39 -3.04775 0.00031 0.00000 0.00036 0.00036 -3.04739 D40 -0.03973 -0.00002 0.00000 -0.00201 -0.00201 -0.04174 Item Value Threshold Converged? Maximum Force 0.001586 0.000450 NO RMS Force 0.000375 0.000300 NO Maximum Displacement 0.025288 0.001800 NO RMS Displacement 0.007706 0.001200 NO Predicted change in Energy=-3.241270D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.432542 -0.372850 -0.725462 2 8 0 -2.783592 -0.436831 -0.262369 3 8 0 -0.672306 0.801796 -1.180591 4 6 0 -0.058052 1.658193 1.119146 5 6 0 0.709699 1.541206 -0.031822 6 6 0 1.556747 0.333467 -0.231121 7 6 0 1.034869 -0.917633 0.382447 8 6 0 -0.197736 -0.759594 1.182234 9 6 0 -0.520542 0.473144 1.732234 10 1 0 3.079398 1.326011 -1.351906 11 1 0 -0.419502 2.624197 1.457268 12 1 0 0.918776 2.406955 -0.662876 13 6 0 2.712775 0.413350 -0.903757 14 6 0 1.627562 -2.112285 0.238065 15 1 0 -0.626045 -1.671793 1.602083 16 1 0 -1.231281 0.540515 2.558491 17 1 0 1.256546 -3.018479 0.691956 18 1 0 3.376464 -0.427162 -1.052092 19 1 0 2.530254 -2.267386 -0.332875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.429645 0.000000 3 O 1.471358 2.614356 0.000000 4 C 3.068704 3.704899 2.529727 0.000000 5 C 2.955325 4.021053 1.943280 1.388473 0.000000 6 C 3.111126 4.408273 2.467692 2.487106 1.488571 7 C 2.759052 3.902256 2.883395 2.893455 2.514607 8 C 2.305130 2.979547 2.871602 2.422640 2.755187 9 C 2.754582 3.150856 2.935233 1.412131 2.401280 10 H 4.861703 6.218468 3.792022 4.007497 2.721103 11 H 3.843547 4.232725 3.216109 1.085420 2.159943 12 H 3.641419 4.685622 2.318644 2.165742 1.091541 13 C 4.222979 5.598592 3.418523 3.649556 2.458586 14 C 3.649419 4.745088 3.974147 4.223044 3.776680 15 H 2.784809 3.107462 3.723447 3.412426 3.844116 16 H 3.414541 3.364836 3.789651 2.167345 3.387995 17 H 4.029842 4.888595 4.671338 4.876671 4.649046 18 H 4.820392 6.210479 4.233130 4.567152 3.468005 19 H 4.409892 5.620753 4.516070 4.921165 4.232072 6 7 8 9 10 6 C 0.000000 7 C 1.487976 0.000000 8 C 2.504109 1.477820 0.000000 9 C 2.861712 2.485053 1.387928 0.000000 10 H 2.135361 3.496000 4.638019 4.816520 0.000000 11 H 3.464630 3.976807 3.402185 2.170908 4.671086 12 H 2.211961 3.486984 3.831196 3.398207 2.512267 13 C 1.339859 2.498241 3.768054 4.172093 1.080833 14 C 2.491355 1.341389 2.460273 3.678496 4.056810 15 H 3.485152 2.194289 1.091710 2.151471 5.607422 16 H 3.949418 3.463640 2.156984 1.091966 5.872832 17 H 3.489660 2.135062 2.730910 4.053597 5.135635 18 H 2.136333 2.789540 4.228195 4.873364 1.803261 19 H 2.778940 2.137685 3.465678 4.591572 3.775246 11 12 13 14 15 11 H 0.000000 12 H 2.516584 0.000000 13 C 4.502605 2.692753 0.000000 14 C 5.301999 4.662359 2.976621 0.000000 15 H 4.303390 4.914539 4.666346 2.670829 0.000000 16 H 2.492671 4.299250 5.249659 4.538140 2.485022 17 H 5.935877 5.602230 4.055163 1.079286 2.487176 18 H 5.478781 3.771463 1.081178 2.750054 4.961233 19 H 5.986089 4.955323 2.746919 1.079296 3.749803 16 17 18 19 16 H 0.000000 17 H 4.726486 0.000000 18 H 5.933298 3.775007 0.000000 19 H 5.513026 1.799097 2.149365 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 16 0 1.398042 0.371971 -0.788711 2 8 0 2.758983 0.487257 -0.366297 3 8 0 0.653511 -0.839156 -1.167843 4 6 0 0.120113 -1.599785 1.185123 5 6 0 -0.680217 -1.553886 0.051447 6 6 0 -1.559997 -0.375712 -0.180369 7 6 0 -1.051274 0.913985 0.359958 8 6 0 0.205318 0.820776 1.132124 9 6 0 0.571004 -0.377374 1.729664 10 1 0 -3.088242 -1.452986 -1.211737 11 1 0 0.512651 -2.540671 1.557659 12 1 0 -0.885728 -2.452712 -0.532794 13 6 0 -2.731192 -0.512451 -0.816631 14 6 0 -1.675106 2.087246 0.176612 15 1 0 0.623281 1.760873 1.497302 16 1 0 1.304648 -0.390236 2.538361 17 1 0 -1.313364 3.021689 0.577633 18 1 0 -3.417870 0.305404 -0.985548 19 1 0 -2.595888 2.195510 -0.375947 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5586522 0.9423761 0.8589709 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 347.7643508859 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\Extension\at3815PM6optextendoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 -0.007936 -0.001852 0.003095 Ang= -1.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644083281617E-02 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000061926 -0.000065423 0.000071489 2 8 -0.000036925 -0.000007702 0.000002965 3 8 0.000118218 0.000071292 -0.000081417 4 6 -0.000048013 -0.000036574 0.000095559 5 6 0.000072739 0.000001852 -0.000031191 6 6 -0.000005490 -0.000004910 0.000008991 7 6 -0.000002992 0.000011482 -0.000027207 8 6 0.000042444 -0.000091117 -0.000034471 9 6 -0.000020183 0.000125333 0.000031424 10 1 0.000000223 -0.000000253 -0.000000822 11 1 -0.000022035 -0.000000921 -0.000005984 12 1 -0.000023451 0.000000631 -0.000009925 13 6 -0.000006430 -0.000000178 -0.000017749 14 6 0.000000305 -0.000001691 0.000004142 15 1 -0.000006364 -0.000008139 -0.000006201 16 1 -0.000002337 0.000007744 0.000001373 17 1 -0.000001097 -0.000000458 -0.000001404 18 1 0.000002218 0.000000520 0.000000133 19 1 0.000001098 -0.000001489 0.000000295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000125333 RMS 0.000039862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000132487 RMS 0.000024416 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05917 0.00190 0.00768 0.01009 0.01172 Eigenvalues --- 0.01623 0.01759 0.01906 0.02016 0.02043 Eigenvalues --- 0.02527 0.02859 0.03511 0.04385 0.04452 Eigenvalues --- 0.04622 0.06461 0.07800 0.08413 0.08533 Eigenvalues --- 0.08618 0.10147 0.10518 0.10711 0.10818 Eigenvalues --- 0.10958 0.13364 0.14048 0.14961 0.15785 Eigenvalues --- 0.17897 0.18974 0.26033 0.26253 0.26857 Eigenvalues --- 0.26925 0.27240 0.27910 0.27946 0.28073 Eigenvalues --- 0.29116 0.37125 0.37829 0.39181 0.45731 Eigenvalues --- 0.49407 0.57303 0.60535 0.70463 0.75453 Eigenvalues --- 0.76922 Eigenvectors required to have negative eigenvalues: R3 D37 D29 R2 D6 1 0.77472 -0.18527 0.18499 -0.18454 0.16533 D38 D9 D17 D31 R5 1 -0.16449 0.16038 -0.15109 0.14905 0.14202 RFO step: Lambda0=4.052283483D-08 Lambda=-4.77313446D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00083885 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000132 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70164 0.00004 0.00000 0.00007 0.00007 2.70171 R2 2.78046 0.00013 0.00000 0.00021 0.00021 2.78067 R3 3.67227 -0.00001 0.00000 0.00072 0.00072 3.67299 R4 2.62383 0.00009 0.00000 0.00008 0.00008 2.62391 R5 2.66854 -0.00004 0.00000 -0.00010 -0.00010 2.66844 R6 2.05115 0.00000 0.00000 0.00003 0.00003 2.05118 R7 2.81299 0.00000 0.00000 -0.00009 -0.00009 2.81290 R8 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R9 2.81187 -0.00001 0.00000 -0.00002 -0.00002 2.81185 R10 2.53197 0.00001 0.00000 0.00002 0.00002 2.53199 R11 2.79267 0.00000 0.00000 0.00002 0.00002 2.79269 R12 2.53486 0.00000 0.00000 0.00001 0.00001 2.53487 R13 2.62280 0.00011 0.00000 0.00017 0.00017 2.62298 R14 2.06303 0.00001 0.00000 0.00000 0.00000 2.06304 R15 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R18 2.03956 0.00000 0.00000 0.00000 0.00000 2.03955 R19 2.03957 0.00000 0.00000 0.00001 0.00001 2.03958 A1 2.24492 0.00001 0.00000 -0.00005 -0.00005 2.24487 A2 2.08101 -0.00002 0.00000 -0.00017 -0.00017 2.08084 A3 2.06041 -0.00001 0.00000 0.00009 0.00009 2.06050 A4 2.11454 0.00001 0.00000 -0.00006 -0.00006 2.11448 A5 2.09735 0.00000 0.00000 -0.00005 -0.00005 2.09730 A6 1.70001 0.00000 0.00000 0.00038 0.00038 1.70039 A7 1.58762 -0.00002 0.00000 -0.00100 -0.00100 1.58662 A8 1.66719 -0.00001 0.00000 -0.00017 -0.00017 1.66702 A9 2.08747 0.00001 0.00000 0.00022 0.00022 2.08769 A10 2.11569 0.00000 0.00000 -0.00015 -0.00015 2.11554 A11 2.04554 -0.00001 0.00000 0.00015 0.00015 2.04569 A12 2.01241 0.00001 0.00000 -0.00005 -0.00005 2.01236 A13 2.10575 -0.00001 0.00000 0.00001 0.00001 2.10576 A14 2.16488 0.00000 0.00000 0.00005 0.00005 2.16493 A15 2.01062 0.00000 0.00000 0.00009 0.00009 2.01071 A16 2.15253 0.00000 0.00000 0.00002 0.00002 2.15255 A17 2.12002 -0.00001 0.00000 -0.00011 -0.00011 2.11992 A18 2.09836 0.00001 0.00000 -0.00001 -0.00001 2.09835 A19 2.03309 -0.00001 0.00000 -0.00001 -0.00001 2.03308 A20 2.09266 0.00000 0.00000 0.00001 0.00001 2.09267 A21 2.09110 -0.00001 0.00000 -0.00010 -0.00010 2.09099 A22 2.08278 0.00000 0.00000 0.00004 0.00004 2.08282 A23 2.10137 0.00001 0.00000 0.00005 0.00005 2.10142 A24 2.15455 0.00000 0.00000 -0.00002 -0.00002 2.15454 A25 2.15575 0.00000 0.00000 0.00002 0.00002 2.15577 A26 1.97288 0.00000 0.00000 -0.00001 -0.00001 1.97287 A27 2.15390 0.00000 0.00000 0.00001 0.00001 2.15391 A28 2.15853 0.00000 0.00000 0.00001 0.00001 2.15853 A29 1.97069 0.00000 0.00000 -0.00001 -0.00001 1.97068 D1 1.85747 0.00002 0.00000 -0.00135 -0.00135 1.85612 D2 -0.90021 0.00004 0.00000 0.00229 0.00229 -0.89792 D3 1.19464 0.00005 0.00000 0.00239 0.00239 1.19704 D4 -3.03870 0.00004 0.00000 0.00241 0.00241 -3.03629 D5 1.15165 0.00000 0.00000 -0.00035 -0.00035 1.15130 D6 -0.51261 0.00001 0.00000 0.00054 0.00054 -0.51207 D7 2.91590 -0.00001 0.00000 -0.00035 -0.00035 2.91555 D8 -1.83218 0.00000 0.00000 -0.00017 -0.00017 -1.83234 D9 2.78674 0.00002 0.00000 0.00073 0.00073 2.78747 D10 -0.06793 0.00000 0.00000 -0.00016 -0.00016 -0.06809 D11 0.00443 0.00000 0.00000 -0.00028 -0.00028 0.00415 D12 -3.00267 0.00000 0.00000 -0.00015 -0.00015 -3.00282 D13 2.98988 -0.00001 0.00000 -0.00047 -0.00047 2.98941 D14 -0.01723 -0.00001 0.00000 -0.00033 -0.00033 -0.01756 D15 -1.19378 0.00000 0.00000 -0.00060 -0.00060 -1.19438 D16 1.96572 -0.00001 0.00000 -0.00129 -0.00129 1.96443 D17 0.53545 0.00000 0.00000 -0.00071 -0.00071 0.53474 D18 -2.58824 -0.00001 0.00000 -0.00139 -0.00139 -2.58963 D19 -2.88172 0.00002 0.00000 0.00010 0.00010 -2.88162 D20 0.27778 0.00001 0.00000 -0.00059 -0.00059 0.27719 D21 -0.07350 0.00000 0.00000 0.00055 0.00055 -0.07295 D22 3.07307 0.00000 0.00000 0.00063 0.00063 3.07371 D23 3.04950 0.00001 0.00000 0.00126 0.00126 3.05076 D24 -0.08711 0.00001 0.00000 0.00135 0.00135 -0.08576 D25 -0.02755 0.00000 0.00000 0.00048 0.00048 -0.02707 D26 3.11097 0.00000 0.00000 0.00044 0.00044 3.11141 D27 3.13358 -0.00001 0.00000 -0.00027 -0.00027 3.13331 D28 -0.01108 -0.00001 0.00000 -0.00031 -0.00031 -0.01139 D29 -0.41269 0.00001 0.00000 -0.00028 -0.00028 -0.41297 D30 3.09160 -0.00001 0.00000 -0.00024 -0.00024 3.09135 D31 2.72402 0.00001 0.00000 -0.00036 -0.00036 2.72366 D32 -0.05488 -0.00001 0.00000 -0.00033 -0.00033 -0.05520 D33 3.12873 0.00000 0.00000 0.00007 0.00007 3.12881 D34 0.00046 0.00000 0.00000 0.00003 0.00003 0.00050 D35 -0.00757 0.00000 0.00000 0.00016 0.00016 -0.00741 D36 -3.13585 0.00000 0.00000 0.00013 0.00013 -3.13572 D37 0.46924 -0.00001 0.00000 0.00010 0.00010 0.46934 D38 -2.80829 -0.00001 0.00000 -0.00004 -0.00004 -2.80833 D39 -3.04739 0.00000 0.00000 0.00006 0.00006 -3.04733 D40 -0.04174 0.00000 0.00000 -0.00008 -0.00008 -0.04181 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.004280 0.001800 NO RMS Displacement 0.000839 0.001200 YES Predicted change in Energy=-2.183954D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.432730 -0.372620 -0.725164 2 8 0 -2.784091 -0.434566 -0.262589 3 8 0 -0.670957 0.800796 -1.181254 4 6 0 -0.058260 1.657963 1.119440 5 6 0 0.710017 1.541219 -0.031252 6 6 0 1.556946 0.333508 -0.230887 7 6 0 1.035092 -0.917606 0.382644 8 6 0 -0.197749 -0.759805 1.182132 9 6 0 -0.520794 0.472888 1.732321 10 1 0 3.078900 1.325929 -1.352730 11 1 0 -0.420176 2.623891 1.457338 12 1 0 0.918819 2.407091 -0.662226 13 6 0 2.712465 0.413265 -0.904437 14 6 0 1.628032 -2.112184 0.238605 15 1 0 -0.626085 -1.672121 1.601706 16 1 0 -1.231781 0.540111 2.558376 17 1 0 1.256983 -3.018398 0.692429 18 1 0 3.375900 -0.427332 -1.053408 19 1 0 2.530958 -2.267210 -0.331990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.429682 0.000000 3 O 1.471470 2.614460 0.000000 4 C 3.068388 3.703895 2.530480 0.000000 5 C 2.955616 4.020701 1.943662 1.388514 0.000000 6 C 3.111445 4.408576 2.466801 2.487258 1.488525 7 C 2.759420 3.903308 2.882584 2.893414 2.514519 8 C 2.304967 2.980296 2.871411 2.422600 2.755187 9 C 2.754223 3.150500 2.935812 1.412078 2.401337 10 H 4.861452 6.217911 3.790329 4.007948 2.721076 11 H 3.842871 4.230886 3.216945 1.085437 2.159957 12 H 3.641502 4.684684 2.318827 2.165689 1.091540 13 C 4.222843 5.598475 3.416775 3.649969 2.458563 14 C 3.650096 4.746833 3.973261 4.222969 3.776629 15 H 2.784547 3.108718 3.723197 3.412399 3.844122 16 H 3.413956 3.364150 3.790425 2.167322 3.388064 17 H 4.030418 4.890657 4.670534 4.876531 4.648978 18 H 4.820131 6.210551 4.231039 4.567623 3.467986 19 H 4.410769 5.622557 4.515105 4.921147 4.232068 6 7 8 9 10 6 C 0.000000 7 C 1.487964 0.000000 8 C 2.504179 1.477829 0.000000 9 C 2.861925 2.485132 1.388019 0.000000 10 H 2.135363 3.496015 4.638129 4.816950 0.000000 11 H 3.464818 3.976804 3.402148 2.170842 4.671693 12 H 2.212013 3.486958 3.831136 3.398158 2.512301 13 C 1.339872 2.498274 3.768184 4.172531 1.080832 14 C 2.491363 1.341395 2.460213 3.678483 4.056844 15 H 3.485193 2.194291 1.091711 2.151559 5.607487 16 H 3.949642 3.463735 2.157093 1.091966 5.873349 17 H 3.489665 2.135071 2.730805 4.053510 5.135682 18 H 2.136355 2.789623 4.228374 4.873900 1.803254 19 H 2.778967 2.137697 3.465642 4.591591 3.775288 11 12 13 14 15 11 H 0.000000 12 H 2.516437 0.000000 13 C 4.503142 2.692801 0.000000 14 C 5.301969 4.662438 2.976648 0.000000 15 H 4.303366 4.914476 4.666423 2.670720 0.000000 16 H 2.492615 4.299183 5.250166 4.538120 2.485166 17 H 5.935771 5.602265 4.055209 1.079285 2.487005 18 H 5.479416 3.771501 1.081175 2.750103 4.961352 19 H 5.986130 4.955516 2.746923 1.079300 3.749698 16 17 18 19 16 H 0.000000 17 H 4.726382 0.000000 18 H 5.933941 3.775100 0.000000 19 H 5.513027 1.799091 2.149307 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 16 0 1.398048 0.372096 -0.788795 2 8 0 2.759331 0.486133 -0.367019 3 8 0 0.652416 -0.838393 -1.168233 4 6 0 0.121214 -1.598805 1.186109 5 6 0 -0.679776 -1.554047 0.052802 6 6 0 -1.559988 -0.376414 -0.179825 7 6 0 -1.051796 0.913780 0.359785 8 6 0 0.205145 0.821725 1.131540 9 6 0 0.571666 -0.375916 1.729798 10 1 0 -3.087209 -1.454769 -1.211582 11 1 0 0.514663 -2.539263 1.558817 12 1 0 -0.884677 -2.453359 -0.530903 13 6 0 -2.730712 -0.513880 -0.816822 14 6 0 -1.676399 2.086616 0.176293 15 1 0 0.622753 1.762286 1.495935 16 1 0 1.305644 -0.387920 2.538206 17 1 0 -1.314992 3.021428 0.576752 18 1 0 -3.417532 0.303652 -0.986704 19 1 0 -2.597513 2.194144 -0.375861 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5588201 0.9422093 0.8590067 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 347.7630033987 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\Extension\at3815PM6optextendoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000240 -0.000070 -0.000146 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644062822744E-02 A.U. after 12 cycles NFock= 11 Conv=0.99D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000011749 -0.000020138 -0.000005000 2 8 0.000007899 -0.000000725 0.000011109 3 8 0.000012404 0.000029527 -0.000002772 4 6 -0.000013269 -0.000006899 0.000015903 5 6 0.000018808 0.000004131 -0.000009758 6 6 0.000003758 -0.000003656 -0.000004398 7 6 0.000005900 -0.000003036 -0.000007784 8 6 -0.000003901 -0.000019227 0.000005964 9 6 -0.000008086 0.000025303 0.000000088 10 1 -0.000000395 -0.000000226 -0.000000090 11 1 -0.000007482 -0.000001616 -0.000001517 12 1 -0.000003002 -0.000001800 -0.000004732 13 6 -0.000000263 -0.000002832 0.000001159 14 6 -0.000001822 0.000002164 0.000000248 15 1 -0.000001790 -0.000003362 -0.000000356 16 1 0.000002549 0.000001735 0.000001530 17 1 -0.000000267 -0.000000296 -0.000000315 18 1 0.000000041 0.000000549 0.000000366 19 1 0.000000667 0.000000405 0.000000354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029527 RMS 0.000008532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032314 RMS 0.000007148 Search for a saddle point. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06097 0.00163 0.00640 0.01104 0.01160 Eigenvalues --- 0.01596 0.01758 0.01906 0.02015 0.02059 Eigenvalues --- 0.02643 0.02892 0.03395 0.04408 0.04470 Eigenvalues --- 0.04782 0.06481 0.07793 0.08410 0.08533 Eigenvalues --- 0.08621 0.10150 0.10519 0.10711 0.10817 Eigenvalues --- 0.10958 0.13371 0.14079 0.14961 0.15836 Eigenvalues --- 0.17908 0.19100 0.26033 0.26220 0.26857 Eigenvalues --- 0.26924 0.27220 0.27846 0.27946 0.28067 Eigenvalues --- 0.28559 0.37132 0.37829 0.39181 0.45728 Eigenvalues --- 0.49392 0.57292 0.60538 0.70257 0.75453 Eigenvalues --- 0.76915 Eigenvectors required to have negative eigenvalues: R3 R2 D37 D29 D38 1 0.77378 -0.19467 -0.18760 0.18386 -0.16538 D6 D9 R5 D17 D31 1 0.15713 0.15148 0.14775 -0.14677 0.14610 RFO step: Lambda0=2.874001360D-09 Lambda=-5.61747514D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00042434 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70171 0.00000 0.00000 0.00002 0.00002 2.70173 R2 2.78067 0.00002 0.00000 0.00008 0.00008 2.78076 R3 3.67299 -0.00001 0.00000 0.00006 0.00006 3.67305 R4 2.62391 0.00002 0.00000 0.00003 0.00003 2.62394 R5 2.66844 -0.00001 0.00000 -0.00004 -0.00004 2.66840 R6 2.05118 0.00000 0.00000 0.00001 0.00001 2.05119 R7 2.81290 0.00001 0.00000 -0.00001 -0.00001 2.81290 R8 2.06271 0.00000 0.00000 0.00001 0.00001 2.06272 R9 2.81185 0.00001 0.00000 0.00001 0.00001 2.81185 R10 2.53199 0.00000 0.00000 0.00000 0.00000 2.53199 R11 2.79269 0.00001 0.00000 0.00002 0.00002 2.79271 R12 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R13 2.62298 0.00002 0.00000 0.00005 0.00005 2.62302 R14 2.06304 0.00000 0.00000 0.00001 0.00001 2.06304 R15 2.06352 0.00000 0.00000 0.00000 0.00000 2.06351 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04313 0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R19 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 A1 2.24487 0.00001 0.00000 -0.00008 -0.00008 2.24479 A2 2.08084 -0.00003 0.00000 -0.00008 -0.00008 2.08076 A3 2.06050 0.00000 0.00000 0.00003 0.00003 2.06053 A4 2.11448 0.00000 0.00000 -0.00001 -0.00001 2.11447 A5 2.09730 -0.00001 0.00000 -0.00004 -0.00004 2.09726 A6 1.70039 -0.00001 0.00000 -0.00018 -0.00018 1.70021 A7 1.58662 0.00000 0.00000 -0.00008 -0.00008 1.58655 A8 1.66702 0.00000 0.00000 -0.00024 -0.00024 1.66678 A9 2.08769 0.00000 0.00000 0.00013 0.00013 2.08781 A10 2.11554 0.00000 0.00000 -0.00002 -0.00002 2.11552 A11 2.04569 0.00000 0.00000 0.00003 0.00003 2.04572 A12 2.01236 0.00000 0.00000 -0.00001 -0.00001 2.01235 A13 2.10576 0.00000 0.00000 0.00002 0.00002 2.10578 A14 2.16493 0.00000 0.00000 0.00000 0.00000 2.16492 A15 2.01071 0.00000 0.00000 0.00001 0.00001 2.01072 A16 2.15255 0.00000 0.00000 0.00001 0.00001 2.15256 A17 2.11992 0.00000 0.00000 -0.00002 -0.00002 2.11989 A18 2.09835 0.00000 0.00000 -0.00006 -0.00006 2.09829 A19 2.03308 0.00000 0.00000 0.00001 0.00001 2.03309 A20 2.09267 0.00000 0.00000 0.00000 0.00000 2.09267 A21 2.09099 0.00000 0.00000 -0.00003 -0.00003 2.09096 A22 2.08282 0.00000 0.00000 0.00003 0.00003 2.08285 A23 2.10142 0.00000 0.00000 0.00001 0.00001 2.10143 A24 2.15454 0.00000 0.00000 -0.00001 -0.00001 2.15453 A25 2.15577 0.00000 0.00000 0.00001 0.00001 2.15578 A26 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A27 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A28 2.15853 0.00000 0.00000 0.00000 0.00000 2.15854 A29 1.97068 0.00000 0.00000 0.00000 0.00000 1.97067 D1 1.85612 -0.00003 0.00000 -0.00085 -0.00085 1.85527 D2 -0.89792 -0.00001 0.00000 -0.00038 -0.00038 -0.89829 D3 1.19704 -0.00001 0.00000 -0.00028 -0.00028 1.19676 D4 -3.03629 -0.00001 0.00000 -0.00027 -0.00027 -3.03656 D5 1.15130 0.00000 0.00000 0.00034 0.00034 1.15164 D6 -0.51207 0.00000 0.00000 0.00051 0.00051 -0.51156 D7 2.91555 0.00000 0.00000 -0.00007 -0.00007 2.91549 D8 -1.83234 0.00000 0.00000 0.00049 0.00049 -1.83185 D9 2.78747 0.00001 0.00000 0.00066 0.00066 2.78814 D10 -0.06809 0.00000 0.00000 0.00009 0.00009 -0.06801 D11 0.00415 0.00000 0.00000 -0.00051 -0.00051 0.00364 D12 -3.00282 0.00000 0.00000 -0.00057 -0.00057 -3.00339 D13 2.98941 0.00000 0.00000 -0.00066 -0.00066 2.98875 D14 -0.01756 0.00000 0.00000 -0.00072 -0.00072 -0.01828 D15 -1.19438 0.00001 0.00000 -0.00023 -0.00023 -1.19461 D16 1.96443 0.00001 0.00000 -0.00058 -0.00058 1.96385 D17 0.53474 0.00000 0.00000 -0.00047 -0.00047 0.53428 D18 -2.58963 0.00000 0.00000 -0.00082 -0.00082 -2.59045 D19 -2.88162 0.00000 0.00000 0.00008 0.00008 -2.88155 D20 0.27719 0.00000 0.00000 -0.00027 -0.00027 0.27692 D21 -0.07295 0.00000 0.00000 0.00039 0.00039 -0.07256 D22 3.07371 0.00000 0.00000 0.00050 0.00050 3.07420 D23 3.05076 0.00000 0.00000 0.00075 0.00075 3.05152 D24 -0.08576 0.00000 0.00000 0.00086 0.00086 -0.08490 D25 -0.02707 0.00000 0.00000 0.00029 0.00029 -0.02678 D26 3.11141 0.00000 0.00000 0.00024 0.00024 3.11165 D27 3.13331 0.00000 0.00000 -0.00009 -0.00009 3.13322 D28 -0.01139 0.00000 0.00000 -0.00014 -0.00014 -0.01153 D29 -0.41297 0.00000 0.00000 -0.00038 -0.00038 -0.41335 D30 3.09135 0.00000 0.00000 -0.00023 -0.00023 3.09112 D31 2.72366 0.00000 0.00000 -0.00049 -0.00049 2.72318 D32 -0.05520 0.00000 0.00000 -0.00033 -0.00033 -0.05554 D33 3.12881 0.00000 0.00000 0.00003 0.00003 3.12884 D34 0.00050 0.00000 0.00000 0.00005 0.00005 0.00054 D35 -0.00741 0.00000 0.00000 0.00015 0.00015 -0.00727 D36 -3.13572 0.00000 0.00000 0.00016 0.00016 -3.13556 D37 0.46934 0.00000 0.00000 0.00044 0.00044 0.46978 D38 -2.80833 0.00000 0.00000 0.00050 0.00050 -2.80783 D39 -3.04733 0.00000 0.00000 0.00028 0.00028 -3.04705 D40 -0.04181 0.00000 0.00000 0.00034 0.00034 -0.04147 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001356 0.001800 YES RMS Displacement 0.000424 0.001200 YES Predicted change in Energy=-2.665022D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4297 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4715 -DE/DX = 0.0 ! ! R3 R(3,5) 1.9437 -DE/DX = 0.0 ! ! R4 R(4,5) 1.3885 -DE/DX = 0.0 ! ! R5 R(4,9) 1.4121 -DE/DX = 0.0 ! ! R6 R(4,11) 1.0854 -DE/DX = 0.0 ! ! R7 R(5,6) 1.4885 -DE/DX = 0.0 ! ! R8 R(5,12) 1.0915 -DE/DX = 0.0 ! ! R9 R(6,7) 1.488 -DE/DX = 0.0 ! ! R10 R(6,13) 1.3399 -DE/DX = 0.0 ! ! R11 R(7,8) 1.4778 -DE/DX = 0.0 ! ! R12 R(7,14) 1.3414 -DE/DX = 0.0 ! ! R13 R(8,9) 1.388 -DE/DX = 0.0 ! ! R14 R(8,15) 1.0917 -DE/DX = 0.0 ! ! R15 R(9,16) 1.092 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0808 -DE/DX = 0.0 ! ! R17 R(13,18) 1.0812 -DE/DX = 0.0 ! ! R18 R(14,17) 1.0793 -DE/DX = 0.0 ! ! R19 R(14,19) 1.0793 -DE/DX = 0.0 ! ! A1 A(2,1,3) 128.6216 -DE/DX = 0.0 ! ! A2 A(1,3,5) 119.2232 -DE/DX = 0.0 ! ! A3 A(5,4,9) 118.058 -DE/DX = 0.0 ! ! A4 A(5,4,11) 121.1508 -DE/DX = 0.0 ! ! A5 A(9,4,11) 120.1662 -DE/DX = 0.0 ! ! A6 A(3,5,4) 97.4251 -DE/DX = 0.0 ! ! A7 A(3,5,6) 90.9068 -DE/DX = 0.0 ! ! A8 A(3,5,12) 95.5134 -DE/DX = 0.0 ! ! A9 A(4,5,6) 119.6156 -DE/DX = 0.0 ! ! A10 A(4,5,12) 121.2113 -DE/DX = 0.0 ! ! A11 A(6,5,12) 117.2092 -DE/DX = 0.0 ! ! A12 A(5,6,7) 115.2996 -DE/DX = 0.0 ! ! A13 A(5,6,13) 120.6512 -DE/DX = 0.0 ! ! A14 A(7,6,13) 124.0412 -DE/DX = 0.0 ! ! A15 A(6,7,8) 115.205 -DE/DX = 0.0 ! ! A16 A(6,7,14) 123.332 -DE/DX = 0.0 ! ! A17 A(8,7,14) 121.4623 -DE/DX = 0.0 ! ! A18 A(7,8,9) 120.2268 -DE/DX = 0.0 ! ! A19 A(7,8,15) 116.487 -DE/DX = 0.0 ! ! A20 A(9,8,15) 119.901 -DE/DX = 0.0 ! ! A21 A(4,9,8) 119.8051 -DE/DX = 0.0 ! ! A22 A(4,9,16) 119.3369 -DE/DX = 0.0 ! ! A23 A(8,9,16) 120.4023 -DE/DX = 0.0 ! ! A24 A(6,13,10) 123.4459 -DE/DX = 0.0 ! ! A25 A(6,13,18) 123.5167 -DE/DX = 0.0 ! ! A26 A(10,13,18) 113.0372 -DE/DX = 0.0 ! ! A27 A(7,14,17) 123.4099 -DE/DX = 0.0 ! ! A28 A(7,14,19) 123.6749 -DE/DX = 0.0 ! ! A29 A(17,14,19) 112.9114 -DE/DX = 0.0 ! ! D1 D(2,1,3,5) 106.3479 -DE/DX = 0.0 ! ! D2 D(1,3,5,4) -51.4468 -DE/DX = 0.0 ! ! D3 D(1,3,5,6) 68.5851 -DE/DX = 0.0 ! ! D4 D(1,3,5,12) -173.9663 -DE/DX = 0.0 ! ! D5 D(9,4,5,3) 65.9647 -DE/DX = 0.0 ! ! D6 D(9,4,5,6) -29.3393 -DE/DX = 0.0 ! ! D7 D(9,4,5,12) 167.0488 -DE/DX = 0.0 ! ! D8 D(11,4,5,3) -104.9855 -DE/DX = 0.0 ! ! D9 D(11,4,5,6) 159.7105 -DE/DX = 0.0 ! ! D10 D(11,4,5,12) -3.9014 -DE/DX = 0.0 ! ! D11 D(5,4,9,8) 0.2379 -DE/DX = 0.0 ! ! D12 D(5,4,9,16) -172.0489 -DE/DX = 0.0 ! ! D13 D(11,4,9,8) 171.2805 -DE/DX = 0.0 ! ! D14 D(11,4,9,16) -1.0062 -DE/DX = 0.0 ! ! D15 D(3,5,6,7) -68.4329 -DE/DX = 0.0 ! ! D16 D(3,5,6,13) 112.5537 -DE/DX = 0.0 ! ! D17 D(4,5,6,7) 30.6385 -DE/DX = 0.0 ! ! D18 D(4,5,6,13) -148.3749 -DE/DX = 0.0 ! ! D19 D(12,5,6,7) -165.1049 -DE/DX = 0.0 ! ! D20 D(12,5,6,13) 15.8817 -DE/DX = 0.0 ! ! D21 D(5,6,7,8) -4.1799 -DE/DX = 0.0 ! ! D22 D(5,6,7,14) 176.1104 -DE/DX = 0.0 ! ! D23 D(13,6,7,8) 174.7958 -DE/DX = 0.0 ! ! D24 D(13,6,7,14) -4.9139 -DE/DX = 0.0 ! ! D25 D(5,6,13,10) -1.551 -DE/DX = 0.0 ! ! D26 D(5,6,13,18) 178.2707 -DE/DX = 0.0 ! ! D27 D(7,6,13,10) 179.5255 -DE/DX = 0.0 ! ! D28 D(7,6,13,18) -0.6529 -DE/DX = 0.0 ! ! D29 D(6,7,8,9) -23.6613 -DE/DX = 0.0 ! ! D30 D(6,7,8,15) 177.1214 -DE/DX = 0.0 ! ! D31 D(14,7,8,9) 156.0544 -DE/DX = 0.0 ! ! D32 D(14,7,8,15) -3.163 -DE/DX = 0.0 ! ! D33 D(6,7,14,17) 179.2673 -DE/DX = 0.0 ! ! D34 D(6,7,14,19) 0.0284 -DE/DX = 0.0 ! ! D35 D(8,7,14,17) -0.4247 -DE/DX = 0.0 ! ! D36 D(8,7,14,19) -179.6636 -DE/DX = 0.0 ! ! D37 D(7,8,9,4) 26.8913 -DE/DX = 0.0 ! ! D38 D(7,8,9,16) -160.9053 -DE/DX = 0.0 ! ! D39 D(15,8,9,4) -174.5991 -DE/DX = 0.0 ! ! D40 D(15,8,9,16) -2.3957 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.432730 -0.372620 -0.725164 2 8 0 -2.784091 -0.434566 -0.262589 3 8 0 -0.670957 0.800796 -1.181254 4 6 0 -0.058260 1.657963 1.119440 5 6 0 0.710017 1.541219 -0.031252 6 6 0 1.556946 0.333508 -0.230887 7 6 0 1.035092 -0.917606 0.382644 8 6 0 -0.197749 -0.759805 1.182132 9 6 0 -0.520794 0.472888 1.732321 10 1 0 3.078900 1.325929 -1.352730 11 1 0 -0.420176 2.623891 1.457338 12 1 0 0.918819 2.407091 -0.662226 13 6 0 2.712465 0.413265 -0.904437 14 6 0 1.628032 -2.112184 0.238605 15 1 0 -0.626085 -1.672121 1.601706 16 1 0 -1.231781 0.540111 2.558376 17 1 0 1.256983 -3.018398 0.692429 18 1 0 3.375900 -0.427332 -1.053408 19 1 0 2.530958 -2.267210 -0.331990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.429682 0.000000 3 O 1.471470 2.614460 0.000000 4 C 3.068388 3.703895 2.530480 0.000000 5 C 2.955616 4.020701 1.943662 1.388514 0.000000 6 C 3.111445 4.408576 2.466801 2.487258 1.488525 7 C 2.759420 3.903308 2.882584 2.893414 2.514519 8 C 2.304967 2.980296 2.871411 2.422600 2.755187 9 C 2.754223 3.150500 2.935812 1.412078 2.401337 10 H 4.861452 6.217911 3.790329 4.007948 2.721076 11 H 3.842871 4.230886 3.216945 1.085437 2.159957 12 H 3.641502 4.684684 2.318827 2.165689 1.091540 13 C 4.222843 5.598475 3.416775 3.649969 2.458563 14 C 3.650096 4.746833 3.973261 4.222969 3.776629 15 H 2.784547 3.108718 3.723197 3.412399 3.844122 16 H 3.413956 3.364150 3.790425 2.167322 3.388064 17 H 4.030418 4.890657 4.670534 4.876531 4.648978 18 H 4.820131 6.210551 4.231039 4.567623 3.467986 19 H 4.410769 5.622557 4.515105 4.921147 4.232068 6 7 8 9 10 6 C 0.000000 7 C 1.487964 0.000000 8 C 2.504179 1.477829 0.000000 9 C 2.861925 2.485132 1.388019 0.000000 10 H 2.135363 3.496015 4.638129 4.816950 0.000000 11 H 3.464818 3.976804 3.402148 2.170842 4.671693 12 H 2.212013 3.486958 3.831136 3.398158 2.512301 13 C 1.339872 2.498274 3.768184 4.172531 1.080832 14 C 2.491363 1.341395 2.460213 3.678483 4.056844 15 H 3.485193 2.194291 1.091711 2.151559 5.607487 16 H 3.949642 3.463735 2.157093 1.091966 5.873349 17 H 3.489665 2.135071 2.730805 4.053510 5.135682 18 H 2.136355 2.789623 4.228374 4.873900 1.803254 19 H 2.778967 2.137697 3.465642 4.591591 3.775288 11 12 13 14 15 11 H 0.000000 12 H 2.516437 0.000000 13 C 4.503142 2.692801 0.000000 14 C 5.301969 4.662438 2.976648 0.000000 15 H 4.303366 4.914476 4.666423 2.670720 0.000000 16 H 2.492615 4.299183 5.250166 4.538120 2.485166 17 H 5.935771 5.602265 4.055209 1.079285 2.487005 18 H 5.479416 3.771501 1.081175 2.750103 4.961352 19 H 5.986130 4.955516 2.746923 1.079300 3.749698 16 17 18 19 16 H 0.000000 17 H 4.726382 0.000000 18 H 5.933941 3.775100 0.000000 19 H 5.513027 1.799091 2.149307 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 16 0 1.398048 0.372096 -0.788795 2 8 0 2.759331 0.486133 -0.367019 3 8 0 0.652416 -0.838393 -1.168233 4 6 0 0.121214 -1.598805 1.186109 5 6 0 -0.679776 -1.554047 0.052802 6 6 0 -1.559988 -0.376414 -0.179825 7 6 0 -1.051796 0.913780 0.359785 8 6 0 0.205145 0.821725 1.131540 9 6 0 0.571666 -0.375916 1.729798 10 1 0 -3.087209 -1.454769 -1.211582 11 1 0 0.514663 -2.539263 1.558817 12 1 0 -0.884677 -2.453359 -0.530903 13 6 0 -2.730712 -0.513880 -0.816822 14 6 0 -1.676399 2.086616 0.176293 15 1 0 0.622753 1.762286 1.495935 16 1 0 1.305644 -0.387920 2.538206 17 1 0 -1.314992 3.021428 0.576752 18 1 0 -3.417532 0.303652 -0.986704 19 1 0 -2.597513 2.194144 -0.375861 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5588201 0.9422093 0.8590067 ********************************************************************** 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 -- -1.17073 -1.10937 -1.07009 -1.01843 -0.99499 Alpha occ. eigenvalues -- -0.90240 -0.85086 -0.77492 -0.74984 -0.71956 Alpha occ. eigenvalues -- -0.63636 -0.61212 -0.60350 -0.58617 -0.54764 Alpha occ. eigenvalues -- -0.54387 -0.52822 -0.52118 -0.51494 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45719 -0.44429 -0.43760 -0.42662 Alpha occ. eigenvalues -- -0.40589 -0.37555 -0.35053 -0.31414 Alpha virt. eigenvalues -- -0.03286 -0.01502 0.01497 0.02436 0.04755 Alpha virt. eigenvalues -- 0.07910 0.09707 0.13078 0.13465 0.14825 Alpha virt. eigenvalues -- 0.16324 0.16934 0.18462 0.19321 0.20272 Alpha virt. eigenvalues -- 0.20750 0.20904 0.21113 0.21597 0.21940 Alpha virt. eigenvalues -- 0.22192 0.22623 0.23368 0.26997 0.28010 Alpha virt. eigenvalues -- 0.28579 0.29140 0.32246 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.810131 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.628682 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.624143 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.353773 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.877130 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.008073 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.900556 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.349690 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.996865 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.841807 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.827420 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854871 13 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.327597 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.400776 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.828595 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.853442 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.838674 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839670 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.838103 Mulliken charges: 1 1 S 1.189869 2 O -0.628682 3 O -0.624143 4 C -0.353773 5 C 0.122870 6 C -0.008073 7 C 0.099444 8 C -0.349690 9 C 0.003135 10 H 0.158193 11 H 0.172580 12 H 0.145129 13 C -0.327597 14 C -0.400776 15 H 0.171405 16 H 0.146558 17 H 0.161326 18 H 0.160330 19 H 0.161897 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.189869 2 O -0.628682 3 O -0.624143 4 C -0.181193 5 C 0.267999 6 C -0.008073 7 C 0.099444 8 C -0.178285 9 C 0.149693 13 C -0.009074 14 C -0.077553 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4728 Y= 0.3394 Z= 0.0823 Tot= 2.4973 N-N= 3.477630033987D+02 E-N=-6.237535040892D+02 KE=-3.449017028151D+01 1|1| IMPERIAL COLLEGE-CHWS-137|FTS|RPM6|ZDO|C8H8O2S1|AT3815|30-Nov-201 7|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|S,-1.4327302227,-0.3726203771,-0 .7251642711|O,-2.7840910216,-0.4345661718,-0.2625885648|O,-0.670957031 1,0.8007960796,-1.1812542653|C,-0.0582603341,1.6579633153,1.1194399253 |C,0.7100174958,1.5412191768,-0.0312522013|C,1.5569460161,0.3335084151 ,-0.2308866737|C,1.0350924473,-0.9176059847,0.3826439733|C,-0.19774857 33,-0.7598049539,1.1821324022|C,-0.5207940611,0.4728879697,1.732320545 5|H,3.0788997236,1.3259289,-1.3527300883|H,-0.4201760259,2.623891046,1 .4573375451|H,0.9188186891,2.4070906083,-0.6622256535|C,2.7124652299,0 .4132646433,-0.9044371887|C,1.6280317659,-2.112184216,0.2386049082|H,- 0.6260850865,-1.6721206303,1.6017059091|H,-1.231780717,0.5401105411,2. 5583764718|H,1.2569833711,-3.0183978977,0.6924288739|H,3.3759000826,-0 .427331657,-1.0534078531|H,2.5309582519,-2.2672098066,-0.3319897946||V ersion=EM64W-G09RevD.01|State=1-A|HF=0.0064406|RMSD=9.940e-009|RMSF=8. 532e-006|Dipole=0.9701566,-0.1547989,0.0129388|PG=C01 [X(C8H8O2S1)]||@ OLD AGE AND TREACHERY WILL ALWAYS PREVAIL OVER YOUTH AND SKILL. Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 30 15:21:37 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\Extension\at3815PM6optextendoTS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. S,0,-1.4327302227,-0.3726203771,-0.7251642711 O,0,-2.7840910216,-0.4345661718,-0.2625885648 O,0,-0.6709570311,0.8007960796,-1.1812542653 C,0,-0.0582603341,1.6579633153,1.1194399253 C,0,0.7100174958,1.5412191768,-0.0312522013 C,0,1.5569460161,0.3335084151,-0.2308866737 C,0,1.0350924473,-0.9176059847,0.3826439733 C,0,-0.1977485733,-0.7598049539,1.1821324022 C,0,-0.5207940611,0.4728879697,1.7323205455 H,0,3.0788997236,1.3259289,-1.3527300883 H,0,-0.4201760259,2.623891046,1.4573375451 H,0,0.9188186891,2.4070906083,-0.6622256535 C,0,2.7124652299,0.4132646433,-0.9044371887 C,0,1.6280317659,-2.112184216,0.2386049082 H,0,-0.6260850865,-1.6721206303,1.6017059091 H,0,-1.231780717,0.5401105411,2.5583764718 H,0,1.2569833711,-3.0183978977,0.6924288739 H,0,3.3759000826,-0.427331657,-1.0534078531 H,0,2.5309582519,-2.2672098066,-0.3319897946 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4297 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4715 calculate D2E/DX2 analytically ! ! R3 R(3,5) 1.9437 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.3885 calculate D2E/DX2 analytically ! ! R5 R(4,9) 1.4121 calculate D2E/DX2 analytically ! ! R6 R(4,11) 1.0854 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.4885 calculate D2E/DX2 analytically ! ! R8 R(5,12) 1.0915 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.488 calculate D2E/DX2 analytically ! ! R10 R(6,13) 1.3399 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.4778 calculate D2E/DX2 analytically ! ! R12 R(7,14) 1.3414 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.388 calculate D2E/DX2 analytically ! ! R14 R(8,15) 1.0917 calculate D2E/DX2 analytically ! ! R15 R(9,16) 1.092 calculate D2E/DX2 analytically ! ! R16 R(10,13) 1.0808 calculate D2E/DX2 analytically ! ! R17 R(13,18) 1.0812 calculate D2E/DX2 analytically ! ! R18 R(14,17) 1.0793 calculate D2E/DX2 analytically ! ! R19 R(14,19) 1.0793 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 128.6216 calculate D2E/DX2 analytically ! ! A2 A(1,3,5) 119.2232 calculate D2E/DX2 analytically ! ! A3 A(5,4,9) 118.058 calculate D2E/DX2 analytically ! ! A4 A(5,4,11) 121.1508 calculate D2E/DX2 analytically ! ! A5 A(9,4,11) 120.1662 calculate D2E/DX2 analytically ! ! A6 A(3,5,4) 97.4251 calculate D2E/DX2 analytically ! ! A7 A(3,5,6) 90.9068 calculate D2E/DX2 analytically ! ! A8 A(3,5,12) 95.5134 calculate D2E/DX2 analytically ! ! A9 A(4,5,6) 119.6156 calculate D2E/DX2 analytically ! ! A10 A(4,5,12) 121.2113 calculate D2E/DX2 analytically ! ! A11 A(6,5,12) 117.2092 calculate D2E/DX2 analytically ! ! A12 A(5,6,7) 115.2996 calculate D2E/DX2 analytically ! ! A13 A(5,6,13) 120.6512 calculate D2E/DX2 analytically ! ! A14 A(7,6,13) 124.0412 calculate D2E/DX2 analytically ! ! A15 A(6,7,8) 115.205 calculate D2E/DX2 analytically ! ! A16 A(6,7,14) 123.332 calculate D2E/DX2 analytically ! ! A17 A(8,7,14) 121.4623 calculate D2E/DX2 analytically ! ! A18 A(7,8,9) 120.2268 calculate D2E/DX2 analytically ! ! A19 A(7,8,15) 116.487 calculate D2E/DX2 analytically ! ! A20 A(9,8,15) 119.901 calculate D2E/DX2 analytically ! ! A21 A(4,9,8) 119.8051 calculate D2E/DX2 analytically ! ! A22 A(4,9,16) 119.3369 calculate D2E/DX2 analytically ! ! A23 A(8,9,16) 120.4023 calculate D2E/DX2 analytically ! ! A24 A(6,13,10) 123.4459 calculate D2E/DX2 analytically ! ! A25 A(6,13,18) 123.5167 calculate D2E/DX2 analytically ! ! A26 A(10,13,18) 113.0372 calculate D2E/DX2 analytically ! ! A27 A(7,14,17) 123.4099 calculate D2E/DX2 analytically ! ! A28 A(7,14,19) 123.6749 calculate D2E/DX2 analytically ! ! A29 A(17,14,19) 112.9114 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,5) 106.3479 calculate D2E/DX2 analytically ! ! D2 D(1,3,5,4) -51.4468 calculate D2E/DX2 analytically ! ! D3 D(1,3,5,6) 68.5851 calculate D2E/DX2 analytically ! ! D4 D(1,3,5,12) -173.9663 calculate D2E/DX2 analytically ! ! D5 D(9,4,5,3) 65.9647 calculate D2E/DX2 analytically ! ! D6 D(9,4,5,6) -29.3393 calculate D2E/DX2 analytically ! ! D7 D(9,4,5,12) 167.0488 calculate D2E/DX2 analytically ! ! D8 D(11,4,5,3) -104.9855 calculate D2E/DX2 analytically ! ! D9 D(11,4,5,6) 159.7105 calculate D2E/DX2 analytically ! ! D10 D(11,4,5,12) -3.9014 calculate D2E/DX2 analytically ! ! D11 D(5,4,9,8) 0.2379 calculate D2E/DX2 analytically ! ! D12 D(5,4,9,16) -172.0489 calculate D2E/DX2 analytically ! ! D13 D(11,4,9,8) 171.2805 calculate D2E/DX2 analytically ! ! D14 D(11,4,9,16) -1.0062 calculate D2E/DX2 analytically ! ! D15 D(3,5,6,7) -68.4329 calculate D2E/DX2 analytically ! ! D16 D(3,5,6,13) 112.5537 calculate D2E/DX2 analytically ! ! D17 D(4,5,6,7) 30.6385 calculate D2E/DX2 analytically ! ! D18 D(4,5,6,13) -148.3749 calculate D2E/DX2 analytically ! ! D19 D(12,5,6,7) -165.1049 calculate D2E/DX2 analytically ! ! D20 D(12,5,6,13) 15.8817 calculate D2E/DX2 analytically ! ! D21 D(5,6,7,8) -4.1799 calculate D2E/DX2 analytically ! ! D22 D(5,6,7,14) 176.1104 calculate D2E/DX2 analytically ! ! D23 D(13,6,7,8) 174.7958 calculate D2E/DX2 analytically ! ! D24 D(13,6,7,14) -4.9139 calculate D2E/DX2 analytically ! ! D25 D(5,6,13,10) -1.551 calculate D2E/DX2 analytically ! ! D26 D(5,6,13,18) 178.2707 calculate D2E/DX2 analytically ! ! D27 D(7,6,13,10) 179.5255 calculate D2E/DX2 analytically ! ! D28 D(7,6,13,18) -0.6529 calculate D2E/DX2 analytically ! ! D29 D(6,7,8,9) -23.6613 calculate D2E/DX2 analytically ! ! D30 D(6,7,8,15) 177.1214 calculate D2E/DX2 analytically ! ! D31 D(14,7,8,9) 156.0544 calculate D2E/DX2 analytically ! ! D32 D(14,7,8,15) -3.163 calculate D2E/DX2 analytically ! ! D33 D(6,7,14,17) 179.2673 calculate D2E/DX2 analytically ! ! D34 D(6,7,14,19) 0.0284 calculate D2E/DX2 analytically ! ! D35 D(8,7,14,17) -0.4247 calculate D2E/DX2 analytically ! ! D36 D(8,7,14,19) -179.6636 calculate D2E/DX2 analytically ! ! D37 D(7,8,9,4) 26.8913 calculate D2E/DX2 analytically ! ! D38 D(7,8,9,16) -160.9053 calculate D2E/DX2 analytically ! ! D39 D(15,8,9,4) -174.5991 calculate D2E/DX2 analytically ! ! D40 D(15,8,9,16) -2.3957 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.432730 -0.372620 -0.725164 2 8 0 -2.784091 -0.434566 -0.262589 3 8 0 -0.670957 0.800796 -1.181254 4 6 0 -0.058260 1.657963 1.119440 5 6 0 0.710017 1.541219 -0.031252 6 6 0 1.556946 0.333508 -0.230887 7 6 0 1.035092 -0.917606 0.382644 8 6 0 -0.197749 -0.759805 1.182132 9 6 0 -0.520794 0.472888 1.732321 10 1 0 3.078900 1.325929 -1.352730 11 1 0 -0.420176 2.623891 1.457338 12 1 0 0.918819 2.407091 -0.662226 13 6 0 2.712465 0.413265 -0.904437 14 6 0 1.628032 -2.112184 0.238605 15 1 0 -0.626085 -1.672121 1.601706 16 1 0 -1.231781 0.540111 2.558376 17 1 0 1.256983 -3.018398 0.692429 18 1 0 3.375900 -0.427332 -1.053408 19 1 0 2.530958 -2.267210 -0.331990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.429682 0.000000 3 O 1.471470 2.614460 0.000000 4 C 3.068388 3.703895 2.530480 0.000000 5 C 2.955616 4.020701 1.943662 1.388514 0.000000 6 C 3.111445 4.408576 2.466801 2.487258 1.488525 7 C 2.759420 3.903308 2.882584 2.893414 2.514519 8 C 2.304967 2.980296 2.871411 2.422600 2.755187 9 C 2.754223 3.150500 2.935812 1.412078 2.401337 10 H 4.861452 6.217911 3.790329 4.007948 2.721076 11 H 3.842871 4.230886 3.216945 1.085437 2.159957 12 H 3.641502 4.684684 2.318827 2.165689 1.091540 13 C 4.222843 5.598475 3.416775 3.649969 2.458563 14 C 3.650096 4.746833 3.973261 4.222969 3.776629 15 H 2.784547 3.108718 3.723197 3.412399 3.844122 16 H 3.413956 3.364150 3.790425 2.167322 3.388064 17 H 4.030418 4.890657 4.670534 4.876531 4.648978 18 H 4.820131 6.210551 4.231039 4.567623 3.467986 19 H 4.410769 5.622557 4.515105 4.921147 4.232068 6 7 8 9 10 6 C 0.000000 7 C 1.487964 0.000000 8 C 2.504179 1.477829 0.000000 9 C 2.861925 2.485132 1.388019 0.000000 10 H 2.135363 3.496015 4.638129 4.816950 0.000000 11 H 3.464818 3.976804 3.402148 2.170842 4.671693 12 H 2.212013 3.486958 3.831136 3.398158 2.512301 13 C 1.339872 2.498274 3.768184 4.172531 1.080832 14 C 2.491363 1.341395 2.460213 3.678483 4.056844 15 H 3.485193 2.194291 1.091711 2.151559 5.607487 16 H 3.949642 3.463735 2.157093 1.091966 5.873349 17 H 3.489665 2.135071 2.730805 4.053510 5.135682 18 H 2.136355 2.789623 4.228374 4.873900 1.803254 19 H 2.778967 2.137697 3.465642 4.591591 3.775288 11 12 13 14 15 11 H 0.000000 12 H 2.516437 0.000000 13 C 4.503142 2.692801 0.000000 14 C 5.301969 4.662438 2.976648 0.000000 15 H 4.303366 4.914476 4.666423 2.670720 0.000000 16 H 2.492615 4.299183 5.250166 4.538120 2.485166 17 H 5.935771 5.602265 4.055209 1.079285 2.487005 18 H 5.479416 3.771501 1.081175 2.750103 4.961352 19 H 5.986130 4.955516 2.746923 1.079300 3.749698 16 17 18 19 16 H 0.000000 17 H 4.726382 0.000000 18 H 5.933941 3.775100 0.000000 19 H 5.513027 1.799091 2.149307 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 16 0 1.398048 0.372096 -0.788795 2 8 0 2.759331 0.486133 -0.367019 3 8 0 0.652416 -0.838393 -1.168233 4 6 0 0.121214 -1.598805 1.186109 5 6 0 -0.679776 -1.554047 0.052802 6 6 0 -1.559988 -0.376414 -0.179825 7 6 0 -1.051796 0.913780 0.359785 8 6 0 0.205145 0.821725 1.131540 9 6 0 0.571666 -0.375916 1.729798 10 1 0 -3.087209 -1.454769 -1.211582 11 1 0 0.514663 -2.539263 1.558817 12 1 0 -0.884677 -2.453359 -0.530903 13 6 0 -2.730712 -0.513880 -0.816822 14 6 0 -1.676399 2.086616 0.176293 15 1 0 0.622753 1.762286 1.495935 16 1 0 1.305644 -0.387920 2.538206 17 1 0 -1.314992 3.021428 0.576752 18 1 0 -3.417532 0.303652 -0.986704 19 1 0 -2.597513 2.194144 -0.375861 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5588201 0.9422093 0.8590067 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 347.7630033987 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\Extension\at3815PM6optextendoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644062821897E-02 A.U. after 2 cycles NFock= 1 Conv=0.86D-09 -V/T= 1.0002 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=2.70D-01 Max=4.56D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.24D-02 Max=8.90D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.67D-02 Max=2.38D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.87D-03 Max=6.63D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.76D-03 Max=2.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=5.96D-04 Max=5.53D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.90D-04 Max=1.83D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.62D-05 Max=4.21D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.14D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=2.67D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=7.35D-07 Max=6.90D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.51D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.74D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.53D-09 Max=3.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.64 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 -- -1.17073 -1.10937 -1.07009 -1.01843 -0.99499 Alpha occ. eigenvalues -- -0.90240 -0.85086 -0.77492 -0.74984 -0.71956 Alpha occ. eigenvalues -- -0.63636 -0.61212 -0.60350 -0.58617 -0.54764 Alpha occ. eigenvalues -- -0.54387 -0.52822 -0.52118 -0.51494 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45719 -0.44429 -0.43760 -0.42662 Alpha occ. eigenvalues -- -0.40589 -0.37555 -0.35053 -0.31414 Alpha virt. eigenvalues -- -0.03286 -0.01502 0.01497 0.02436 0.04755 Alpha virt. eigenvalues -- 0.07910 0.09707 0.13078 0.13465 0.14825 Alpha virt. eigenvalues -- 0.16324 0.16934 0.18462 0.19321 0.20272 Alpha virt. eigenvalues -- 0.20750 0.20904 0.21113 0.21597 0.21940 Alpha virt. eigenvalues -- 0.22192 0.22623 0.23368 0.26997 0.28010 Alpha virt. eigenvalues -- 0.28579 0.29140 0.32246 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.810131 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.628682 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.624143 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.353773 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.877130 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.008073 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.900556 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.349690 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.996865 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.841807 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.827420 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854871 13 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.327597 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.400776 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.828595 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.853442 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.838674 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839670 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.838103 Mulliken charges: 1 1 S 1.189869 2 O -0.628682 3 O -0.624143 4 C -0.353773 5 C 0.122870 6 C -0.008073 7 C 0.099444 8 C -0.349690 9 C 0.003135 10 H 0.158193 11 H 0.172580 12 H 0.145129 13 C -0.327597 14 C -0.400776 15 H 0.171405 16 H 0.146558 17 H 0.161326 18 H 0.160330 19 H 0.161897 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.189869 2 O -0.628682 3 O -0.624143 4 C -0.181193 5 C 0.267999 6 C -0.008073 7 C 0.099444 8 C -0.178285 9 C 0.149693 13 C -0.009074 14 C -0.077553 APT charges: 1 1 S 1.275834 2 O -0.762070 3 O -0.566524 4 C -0.744477 5 C 0.339067 6 C -0.023509 7 C 0.219182 8 C -0.612404 9 C 0.309502 10 H 0.215831 11 H 0.217051 12 H 0.145193 13 C -0.397949 14 C -0.519302 15 H 0.185957 16 H 0.163256 17 H 0.218235 18 H 0.166715 19 H 0.170383 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.275834 2 O -0.762070 3 O -0.566524 4 C -0.527426 5 C 0.484260 6 C -0.023509 7 C 0.219182 8 C -0.426447 9 C 0.472759 13 C -0.015403 14 C -0.130683 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4728 Y= 0.3394 Z= 0.0823 Tot= 2.4973 N-N= 3.477630033987D+02 E-N=-6.237535040949D+02 KE=-3.449017028100D+01 Exact polarizability: 120.737 11.409 119.322 18.427 3.487 76.855 Approx polarizability: 95.249 15.574 98.088 20.915 3.371 65.978 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 --- -453.5650 -1.4594 -1.1991 -0.9646 0.1821 0.3491 Low frequencies --- 0.4623 57.3985 91.8863 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 37.2490912 41.3835910 34.4215599 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 -- -453.5650 57.3985 91.8863 Red. masses -- 9.1977 3.7858 7.4137 Frc consts -- 1.1148 0.0073 0.0369 IR Inten -- 35.5228 0.1066 6.8368 Atom AN X Y Z X Y Z X Y Z 1 16 -0.09 0.04 0.11 0.02 0.05 0.04 -0.11 -0.01 0.00 2 8 -0.02 -0.04 0.02 0.01 -0.01 0.08 -0.09 0.41 -0.20 3 8 -0.27 -0.16 0.27 0.00 0.09 -0.04 0.06 -0.16 0.13 4 6 0.07 0.05 0.04 0.02 -0.04 -0.08 -0.10 -0.11 0.06 5 6 0.35 0.17 -0.37 0.02 -0.01 -0.08 -0.03 -0.05 0.01 6 6 0.01 0.03 -0.04 -0.04 -0.03 0.04 0.04 0.01 -0.01 7 6 0.01 0.02 -0.02 0.02 -0.01 -0.06 0.10 -0.02 0.01 8 6 0.20 -0.01 -0.32 -0.04 -0.04 0.03 0.03 -0.11 0.11 9 6 0.00 -0.08 -0.01 -0.03 -0.06 -0.01 -0.06 -0.15 0.10 10 1 0.04 -0.02 -0.03 -0.21 -0.08 0.34 0.01 0.12 -0.08 11 1 -0.24 -0.03 0.12 0.06 -0.05 -0.14 -0.18 -0.14 0.07 12 1 0.28 0.10 -0.24 0.05 0.03 -0.14 -0.07 -0.03 0.00 13 6 0.00 -0.02 0.02 -0.16 -0.07 0.27 0.06 0.09 -0.06 14 6 -0.01 0.01 0.02 0.14 0.02 -0.25 0.25 0.04 -0.13 15 1 0.11 -0.04 -0.14 -0.07 -0.05 0.09 0.06 -0.15 0.15 16 1 -0.19 0.05 0.16 -0.06 -0.08 0.02 -0.10 -0.20 0.13 17 1 0.01 0.01 -0.01 0.18 0.04 -0.32 0.32 0.02 -0.13 18 1 -0.08 -0.05 0.14 -0.22 -0.09 0.40 0.11 0.13 -0.07 19 1 -0.05 0.00 0.08 0.20 0.03 -0.35 0.33 0.12 -0.24 4 5 6 A A A Frequencies -- 145.8107 175.8162 223.0108 Red. masses -- 6.3126 10.7338 5.6736 Frc consts -- 0.0791 0.1955 0.1663 IR Inten -- 4.2245 6.3229 16.4956 Atom AN X Y Z X Y Z X Y Z 1 16 0.14 -0.10 -0.02 -0.13 -0.07 -0.12 0.04 0.11 0.05 2 8 0.09 0.22 0.04 -0.34 0.12 0.55 0.06 0.06 0.05 3 8 0.23 -0.17 0.06 0.03 -0.16 -0.14 -0.06 0.16 0.08 4 6 -0.13 0.02 -0.05 0.14 0.01 -0.06 -0.12 -0.06 0.10 5 6 -0.06 0.04 -0.10 0.00 -0.01 0.04 -0.20 -0.11 0.16 6 6 -0.06 0.04 -0.05 0.04 0.02 0.03 -0.10 -0.08 0.03 7 6 -0.04 0.03 -0.05 0.06 0.03 0.00 0.04 -0.09 -0.09 8 6 0.01 0.01 -0.14 0.11 0.02 -0.10 0.19 -0.08 -0.29 9 6 -0.07 0.01 -0.09 0.20 0.02 -0.14 0.10 -0.05 -0.13 10 1 -0.26 0.03 0.25 0.00 0.08 0.02 -0.14 -0.01 0.01 11 1 -0.19 0.01 -0.01 0.19 0.02 -0.09 -0.21 -0.07 0.20 12 1 -0.06 0.05 -0.13 -0.10 -0.03 0.11 -0.21 -0.13 0.20 13 6 -0.19 0.03 0.18 0.05 0.07 0.01 -0.06 -0.01 -0.06 14 6 -0.15 0.01 0.17 0.10 0.05 0.01 0.05 -0.07 0.00 15 1 0.07 0.01 -0.19 0.16 0.02 -0.15 0.23 -0.07 -0.35 16 1 -0.08 0.00 -0.08 0.33 0.04 -0.25 0.19 -0.02 -0.21 17 1 -0.16 -0.01 0.23 0.16 0.04 -0.02 0.18 -0.07 -0.11 18 1 -0.24 0.02 0.33 0.09 0.10 -0.01 0.06 0.06 -0.22 19 1 -0.23 0.01 0.30 0.08 0.08 0.06 -0.06 -0.05 0.19 7 8 9 A A A Frequencies -- 261.7264 307.3299 329.2973 Red. masses -- 4.4663 12.7330 2.6947 Frc consts -- 0.1803 0.7086 0.1722 IR Inten -- 0.1910 57.4543 7.5175 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.08 0.14 -0.18 0.30 -0.02 0.03 -0.01 -0.04 2 8 0.05 0.06 -0.06 -0.05 -0.35 -0.06 0.00 0.03 0.02 3 8 -0.03 -0.05 0.11 0.49 -0.25 0.21 -0.06 0.03 -0.01 4 6 0.19 0.01 -0.17 -0.01 -0.04 -0.03 0.00 -0.01 0.04 5 6 -0.07 0.01 0.01 -0.05 -0.05 0.02 0.04 -0.04 -0.01 6 6 -0.10 0.00 0.07 0.03 -0.01 -0.03 0.06 -0.03 0.01 7 6 -0.10 0.00 0.07 0.00 0.00 -0.01 0.06 -0.04 0.01 8 6 -0.07 0.03 0.03 -0.01 0.00 -0.01 0.04 0.00 0.02 9 6 0.19 0.01 -0.17 0.06 -0.03 -0.09 -0.02 -0.01 0.05 10 1 -0.05 0.15 -0.18 -0.20 0.23 0.03 -0.22 0.37 -0.03 11 1 0.36 0.02 -0.34 0.05 -0.04 -0.07 -0.04 -0.01 0.08 12 1 -0.18 0.00 0.06 -0.05 -0.03 -0.02 0.06 -0.03 -0.01 13 6 -0.04 0.10 -0.08 -0.04 0.16 0.05 0.01 0.24 0.05 14 6 -0.06 0.00 -0.11 -0.06 -0.04 -0.05 -0.14 -0.17 -0.10 15 1 -0.15 0.04 0.09 -0.06 -0.01 0.08 0.05 0.00 0.01 16 1 0.37 0.01 -0.33 0.17 -0.05 -0.19 -0.07 -0.02 0.10 17 1 -0.06 0.05 -0.23 -0.15 -0.01 -0.03 -0.37 -0.05 -0.19 18 1 0.02 0.15 -0.10 0.06 0.27 0.15 0.18 0.42 0.17 19 1 -0.03 -0.05 -0.17 -0.04 -0.10 -0.10 -0.15 -0.43 -0.15 10 11 12 A A A Frequencies -- 340.1349 402.0486 429.1270 Red. masses -- 11.7601 2.5724 3.0364 Frc consts -- 0.8016 0.2450 0.3294 IR Inten -- 82.0038 0.1840 7.8688 Atom AN X Y Z X Y Z X Y Z 1 16 -0.19 -0.09 0.37 0.01 0.01 -0.02 0.00 0.00 0.01 2 8 -0.04 0.01 -0.14 0.00 0.00 0.00 0.02 0.00 -0.01 3 8 0.13 0.00 -0.42 0.00 0.00 0.03 0.10 -0.03 -0.15 4 6 0.02 0.07 -0.01 0.14 0.06 -0.03 -0.03 0.03 0.03 5 6 -0.01 -0.08 0.03 0.03 -0.05 0.02 0.04 0.05 -0.03 6 6 0.16 0.00 -0.14 -0.07 -0.12 -0.03 -0.12 -0.03 0.20 7 6 0.15 0.03 -0.21 -0.03 -0.12 -0.08 -0.11 -0.04 0.19 8 6 0.13 0.06 -0.14 -0.05 0.00 -0.05 0.07 -0.01 -0.09 9 6 -0.03 0.09 0.01 -0.08 0.08 0.10 -0.05 0.01 0.06 10 1 -0.19 0.04 0.33 -0.32 0.19 -0.06 0.22 0.11 -0.46 11 1 0.04 0.10 0.07 0.36 0.11 -0.13 -0.05 0.01 0.02 12 1 -0.02 -0.11 0.10 0.10 -0.09 0.06 0.13 0.10 -0.13 13 6 0.02 0.05 0.10 -0.10 0.09 -0.04 0.00 0.02 -0.05 14 6 -0.03 -0.03 0.06 0.12 -0.01 0.08 0.02 -0.01 -0.06 15 1 0.12 0.09 -0.16 -0.14 0.05 -0.08 0.16 -0.01 -0.21 16 1 -0.17 0.11 0.13 -0.25 0.17 0.25 -0.12 0.02 0.12 17 1 -0.13 -0.04 0.19 0.35 -0.13 0.16 0.27 0.09 -0.50 18 1 0.12 0.13 0.08 0.10 0.27 -0.02 -0.09 -0.02 0.13 19 1 -0.09 -0.06 0.15 0.08 0.24 0.20 -0.12 -0.07 0.17 13 14 15 A A A Frequencies -- 454.9128 492.4428 550.1963 Red. masses -- 2.7989 3.6320 3.5549 Frc consts -- 0.3413 0.5189 0.6340 IR Inten -- 7.3071 3.6410 2.4808 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 -0.01 -0.01 0.00 -0.01 0.01 0.01 -0.01 2 8 0.00 0.00 0.00 -0.02 -0.01 0.01 0.02 0.01 0.00 3 8 -0.01 0.00 0.04 0.02 -0.02 0.03 0.04 -0.02 -0.10 4 6 0.13 -0.12 -0.10 0.02 0.14 -0.12 0.10 -0.07 0.14 5 6 -0.06 -0.04 0.06 -0.12 0.14 -0.01 0.09 0.18 0.11 6 6 0.03 0.05 0.13 -0.12 0.09 -0.05 -0.09 0.06 -0.03 7 6 0.03 0.13 -0.06 0.18 -0.05 0.01 -0.08 0.04 -0.04 8 6 0.03 -0.03 -0.09 0.17 0.01 0.08 -0.05 -0.20 -0.06 9 6 -0.17 -0.06 0.02 0.04 0.01 0.15 0.11 -0.11 0.12 10 1 0.10 -0.09 0.22 0.02 -0.22 0.12 -0.27 -0.06 0.32 11 1 0.40 -0.08 -0.29 0.13 0.08 -0.35 0.00 -0.15 0.02 12 1 -0.16 0.03 0.00 -0.14 0.10 0.03 0.12 0.18 0.07 13 6 0.10 -0.01 0.03 -0.11 -0.08 -0.07 -0.10 0.03 -0.04 14 6 -0.08 0.08 -0.01 0.02 -0.16 0.00 -0.07 0.06 -0.03 15 1 0.10 -0.09 -0.01 0.14 0.03 0.06 -0.04 -0.19 -0.08 16 1 -0.41 -0.01 0.24 -0.12 -0.12 0.29 0.14 0.05 0.08 17 1 -0.07 0.15 -0.19 -0.16 -0.05 -0.11 -0.26 0.01 0.26 18 1 0.17 -0.02 -0.27 -0.20 -0.21 -0.30 0.07 0.09 -0.40 19 1 -0.23 -0.05 0.19 -0.05 -0.41 0.03 0.11 0.11 -0.33 16 17 18 A A A Frequencies -- 599.2455 604.6241 721.5841 Red. masses -- 1.1494 1.4051 3.4747 Frc consts -- 0.2432 0.3026 1.0660 IR Inten -- 6.5066 4.0136 4.1197 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 3 8 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.01 -0.02 -0.02 4 6 -0.03 0.00 0.02 -0.05 0.03 -0.03 -0.03 -0.04 0.05 5 6 0.04 0.02 -0.03 0.01 -0.03 -0.06 0.05 0.05 -0.01 6 6 -0.01 -0.01 0.00 -0.02 -0.04 0.09 -0.16 -0.05 0.26 7 6 0.02 0.00 -0.04 -0.02 -0.02 0.08 0.18 0.03 -0.26 8 6 -0.04 0.00 0.06 0.02 0.06 0.00 -0.03 0.05 0.06 9 6 0.04 -0.01 -0.02 -0.04 0.03 -0.04 0.00 0.00 -0.07 10 1 -0.18 -0.06 0.30 -0.22 -0.11 0.47 0.21 0.08 -0.41 11 1 -0.11 -0.02 0.07 -0.03 0.05 0.01 -0.06 -0.04 0.08 12 1 0.08 0.03 -0.06 0.10 0.02 -0.16 0.25 0.17 -0.26 13 6 -0.01 0.00 0.00 0.03 -0.01 0.00 -0.01 0.01 -0.04 14 6 0.00 0.00 0.00 0.03 -0.02 0.00 0.00 -0.03 0.03 15 1 -0.12 0.00 0.14 0.08 0.06 -0.08 -0.23 0.03 0.33 16 1 0.09 -0.02 -0.07 -0.01 -0.02 -0.06 0.04 0.00 -0.10 17 1 0.30 0.08 -0.45 -0.12 -0.06 0.24 -0.21 -0.10 0.39 18 1 0.16 0.08 -0.30 0.32 0.12 -0.54 -0.07 -0.03 0.03 19 1 -0.31 -0.08 0.51 0.22 0.04 -0.30 0.04 -0.01 -0.02 19 20 21 A A A Frequencies -- 783.7319 824.2778 840.9516 Red. masses -- 1.3367 5.2221 3.0402 Frc consts -- 0.4837 2.0905 1.2668 IR Inten -- 115.6970 0.1225 1.2003 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.04 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 2 8 -0.05 -0.01 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 3 8 0.03 0.07 0.06 0.00 0.01 0.02 -0.01 -0.01 0.00 4 6 -0.06 -0.02 0.03 -0.11 0.27 -0.13 -0.05 0.02 0.01 5 6 0.02 0.01 0.01 -0.09 -0.10 -0.14 -0.04 0.18 0.03 6 6 0.01 -0.01 -0.02 0.04 -0.08 0.15 0.09 0.11 0.05 7 6 0.01 0.01 -0.02 -0.04 0.04 -0.15 -0.02 -0.15 -0.03 8 6 0.00 -0.02 0.01 -0.06 -0.21 -0.02 -0.12 -0.06 -0.09 9 6 -0.03 0.01 0.04 0.19 -0.01 0.24 -0.06 0.02 -0.04 10 1 -0.01 0.01 -0.02 0.08 0.07 -0.06 0.40 -0.10 0.21 11 1 0.41 0.04 -0.31 -0.25 0.16 -0.19 0.14 -0.01 -0.29 12 1 0.40 0.14 -0.34 -0.16 -0.19 0.04 -0.21 0.22 0.02 13 6 0.00 0.00 -0.01 0.14 -0.02 0.06 0.13 0.07 0.09 14 6 0.00 0.01 0.00 -0.09 0.08 -0.04 0.04 -0.18 -0.01 15 1 0.31 -0.01 -0.36 -0.03 -0.12 -0.25 -0.31 0.02 -0.04 16 1 0.32 -0.04 -0.28 0.27 -0.14 0.14 0.07 0.14 -0.16 17 1 -0.01 0.02 -0.02 0.02 -0.02 0.13 0.33 -0.33 0.12 18 1 -0.02 0.00 0.06 0.29 0.12 0.08 -0.01 -0.10 -0.02 19 1 -0.04 -0.01 0.05 -0.11 0.30 0.06 0.06 0.08 0.05 22 23 24 A A A Frequencies -- 863.5630 920.2109 945.9427 Red. masses -- 2.6208 1.4090 1.5571 Frc consts -- 1.1515 0.7030 0.8209 IR Inten -- 4.6611 4.4376 7.6748 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.08 0.00 0.00 0.02 0.01 0.00 0.00 0.00 2 8 0.14 0.03 0.04 0.03 0.00 0.01 -0.01 0.00 0.00 3 8 -0.11 -0.18 -0.10 -0.02 -0.04 -0.01 0.01 0.01 0.00 4 6 -0.09 0.02 0.08 0.08 -0.03 -0.04 -0.02 -0.02 -0.01 5 6 -0.01 -0.04 -0.01 0.03 0.00 -0.02 0.01 0.14 0.02 6 6 0.00 -0.02 -0.02 -0.02 0.01 0.02 0.01 -0.04 0.01 7 6 0.01 0.03 0.00 0.03 -0.01 -0.03 0.00 0.00 -0.01 8 6 0.02 0.02 0.02 -0.06 0.01 0.07 0.03 0.04 0.03 9 6 -0.05 -0.01 0.04 -0.08 0.01 0.04 -0.02 -0.02 -0.03 10 1 -0.07 0.02 -0.05 0.09 -0.03 0.01 -0.48 0.20 -0.21 11 1 0.62 0.09 -0.44 -0.28 -0.05 0.26 -0.05 -0.09 -0.17 12 1 -0.04 -0.12 0.12 -0.25 -0.07 0.19 -0.28 0.07 0.20 13 6 -0.01 -0.02 -0.01 -0.02 0.02 0.00 0.04 -0.13 -0.01 14 6 0.00 0.03 0.01 0.01 -0.02 -0.01 -0.02 -0.01 -0.02 15 1 -0.05 -0.01 0.18 0.47 0.01 -0.55 0.16 0.01 -0.05 16 1 0.34 -0.07 -0.31 0.27 -0.01 -0.27 -0.03 -0.10 -0.02 17 1 -0.05 0.06 -0.04 0.03 -0.05 0.05 0.10 -0.08 0.06 18 1 0.02 0.02 0.05 -0.09 -0.06 -0.08 0.44 0.33 0.29 19 1 -0.02 -0.04 0.02 -0.04 0.00 0.08 -0.02 0.15 0.02 25 26 27 A A A Frequencies -- 950.0948 981.8084 988.0892 Red. masses -- 1.5577 1.6255 1.5650 Frc consts -- 0.8285 0.9232 0.9002 IR Inten -- 3.4854 13.3557 44.1931 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.01 0.00 0.01 -0.03 0.00 0.01 0.00 0.00 2 8 -0.02 0.00 -0.01 -0.07 -0.01 -0.02 -0.03 -0.01 -0.01 3 8 0.01 0.02 0.01 0.05 0.07 0.01 0.02 0.03 0.00 4 6 0.01 0.03 -0.02 0.00 0.00 0.01 -0.09 -0.01 0.07 5 6 0.01 0.02 -0.02 0.08 -0.02 -0.05 0.09 0.00 -0.06 6 6 0.00 -0.01 0.01 -0.02 -0.01 0.01 -0.02 -0.01 0.02 7 6 0.04 0.00 0.02 0.00 0.01 0.01 0.00 0.00 -0.01 8 6 -0.09 -0.07 -0.07 0.09 0.01 -0.04 -0.05 0.00 0.04 9 6 -0.05 0.02 0.01 -0.09 -0.01 0.07 0.08 -0.01 -0.08 10 1 -0.12 0.06 -0.07 0.08 -0.03 0.01 0.12 -0.04 0.01 11 1 -0.05 0.03 0.03 0.09 0.03 0.00 0.36 0.04 -0.25 12 1 -0.14 -0.03 0.12 -0.35 -0.21 0.41 -0.37 -0.20 0.41 13 6 0.02 -0.04 0.00 -0.03 0.03 0.00 -0.02 0.03 0.00 14 6 0.12 0.04 0.08 -0.04 -0.01 -0.01 0.02 0.01 0.00 15 1 -0.19 -0.03 0.00 -0.20 -0.04 0.41 0.20 0.01 -0.28 16 1 0.16 0.15 -0.19 0.39 -0.10 -0.36 -0.35 0.03 0.31 17 1 -0.42 0.31 -0.19 0.12 -0.06 0.01 -0.10 0.03 0.04 18 1 0.14 0.10 0.06 -0.08 -0.06 -0.15 -0.09 -0.07 -0.14 19 1 0.07 -0.65 -0.07 0.03 0.20 -0.06 -0.03 -0.09 0.05 28 29 30 A A A Frequencies -- 1026.0040 1039.1587 1137.3107 Red. masses -- 1.3821 1.3604 1.5414 Frc consts -- 0.8572 0.8655 1.1747 IR Inten -- 50.1667 115.9215 13.2743 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.13 -0.03 5 6 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.05 0.05 6 6 -0.01 -0.01 0.02 -0.02 -0.01 0.05 0.00 -0.02 0.00 7 6 0.03 0.01 -0.05 -0.01 0.00 0.01 0.03 0.03 0.02 8 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.04 -0.07 0.00 9 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.06 -0.04 -0.10 10 1 -0.09 -0.04 0.18 -0.30 -0.13 0.58 0.04 -0.02 0.02 11 1 0.01 0.00 -0.01 0.01 0.01 0.01 0.07 0.22 0.16 12 1 -0.03 0.00 0.01 -0.06 -0.01 0.03 0.48 -0.25 0.33 13 6 0.02 0.01 -0.05 0.07 0.03 -0.14 0.00 0.01 0.00 14 6 -0.08 -0.02 0.14 0.02 0.01 -0.04 -0.01 -0.02 -0.01 15 1 0.06 0.00 -0.08 -0.02 0.00 0.03 0.42 -0.39 0.29 16 1 -0.03 0.01 0.03 0.01 0.00 -0.01 -0.10 -0.14 -0.06 17 1 0.33 0.11 -0.56 -0.11 -0.03 0.18 0.07 -0.06 0.03 18 1 -0.10 -0.04 0.18 -0.30 -0.13 0.57 0.00 0.00 0.01 19 1 0.34 0.08 -0.55 -0.11 -0.03 0.17 -0.01 0.02 0.01 31 32 33 A A A Frequencies -- 1146.7240 1160.5725 1182.5670 Red. masses -- 1.4846 11.1884 1.0784 Frc consts -- 1.1502 8.8790 0.8885 IR Inten -- 40.8962 200.9824 2.6806 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 0.01 0.01 0.33 0.14 0.11 0.00 0.00 0.00 2 8 -0.04 0.00 -0.01 -0.53 -0.05 -0.16 0.00 0.00 0.00 3 8 0.00 -0.01 -0.01 -0.11 -0.21 -0.08 0.00 0.00 0.00 4 6 0.01 0.00 0.03 0.03 0.01 0.00 0.00 0.02 -0.01 5 6 -0.01 -0.07 -0.05 -0.09 0.00 0.05 0.02 0.01 0.02 6 6 -0.02 0.10 0.00 0.02 -0.04 -0.02 0.00 0.03 0.00 7 6 0.07 0.03 0.05 -0.02 -0.01 -0.01 -0.04 -0.03 -0.03 8 6 -0.04 -0.06 -0.01 0.00 0.05 0.02 0.02 -0.02 0.01 9 6 0.01 0.01 0.00 0.00 -0.03 0.01 0.00 0.00 -0.01 10 1 -0.20 0.07 -0.09 0.10 -0.04 0.04 -0.01 0.01 -0.01 11 1 0.33 0.28 0.39 -0.23 -0.21 -0.28 0.31 0.32 0.43 12 1 -0.30 0.16 -0.28 0.33 -0.07 0.01 -0.15 0.14 -0.11 13 6 -0.01 -0.05 -0.02 0.01 0.02 0.01 0.01 0.00 0.00 14 6 -0.02 -0.04 -0.02 0.00 0.02 0.01 0.01 0.01 0.01 15 1 0.15 -0.18 0.12 -0.08 0.17 -0.26 -0.15 0.10 -0.13 16 1 0.01 0.49 0.00 0.01 -0.23 -0.01 -0.05 -0.70 0.01 17 1 0.16 -0.13 0.07 -0.05 0.06 -0.05 -0.05 0.03 -0.02 18 1 0.08 0.06 0.04 -0.01 -0.01 0.03 0.03 0.02 0.02 19 1 0.00 0.09 0.01 0.00 -0.01 0.00 0.00 -0.05 -0.01 34 35 36 A A A Frequencies -- 1244.5217 1305.5624 1328.9164 Red. masses -- 1.3881 1.3337 1.2449 Frc consts -- 1.2667 1.3394 1.2953 IR Inten -- 0.3007 15.3332 17.5498 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.02 0.01 0.02 0.04 0.04 0.00 -0.04 0.01 5 6 0.01 0.03 0.02 0.05 -0.08 0.03 -0.01 -0.02 -0.03 6 6 0.03 -0.12 -0.02 0.01 0.06 0.01 -0.04 0.07 -0.01 7 6 -0.08 -0.04 -0.05 0.02 0.04 0.02 -0.07 -0.01 -0.04 8 6 0.02 0.02 0.01 -0.07 0.01 -0.05 0.02 0.04 0.00 9 6 0.01 0.02 0.00 0.01 0.05 0.00 0.02 0.01 0.03 10 1 0.14 -0.05 0.05 -0.32 0.18 -0.13 0.36 -0.22 0.14 11 1 -0.02 0.01 -0.02 -0.21 -0.21 -0.32 0.03 -0.01 0.03 12 1 -0.43 0.35 -0.32 -0.11 0.07 -0.12 0.10 -0.11 0.07 13 6 0.00 0.04 0.01 0.00 -0.01 0.00 -0.02 -0.01 -0.02 14 6 0.02 0.03 0.02 -0.01 0.00 -0.01 0.00 0.03 0.00 15 1 0.47 -0.33 0.39 0.11 -0.12 0.10 0.12 -0.05 0.10 16 1 0.01 0.05 0.00 -0.02 -0.43 0.02 0.03 0.01 0.03 17 1 -0.11 0.09 -0.05 0.33 -0.20 0.17 0.32 -0.18 0.17 18 1 -0.07 -0.06 -0.05 -0.18 -0.19 -0.13 0.33 0.35 0.25 19 1 0.00 -0.10 -0.02 0.00 -0.34 -0.06 -0.02 -0.50 -0.10 37 38 39 A A A Frequencies -- 1344.2675 1371.2734 1435.2565 Red. masses -- 1.3860 2.4111 4.2107 Frc consts -- 1.4756 2.6712 5.1105 IR Inten -- 5.1534 31.9705 6.5416 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 -0.03 -0.04 0.00 -0.05 0.00 0.00 0.23 -0.01 5 6 -0.04 0.07 -0.01 -0.01 -0.05 -0.04 0.16 -0.13 0.15 6 6 0.04 -0.06 0.01 -0.02 0.22 0.04 -0.03 0.13 0.01 7 6 -0.06 0.01 -0.03 -0.15 -0.13 -0.11 -0.11 -0.06 -0.07 8 6 0.06 0.00 0.04 0.03 0.06 0.01 0.19 -0.13 0.17 9 6 0.00 -0.04 0.01 0.03 0.02 0.04 -0.13 -0.12 -0.16 10 1 -0.31 0.21 -0.12 -0.36 0.24 -0.13 0.00 0.00 0.00 11 1 0.15 0.15 0.22 0.02 -0.04 0.01 -0.24 -0.04 -0.32 12 1 0.12 -0.06 0.11 0.28 -0.24 0.18 -0.19 0.21 -0.19 13 6 0.05 0.02 0.03 0.07 -0.03 0.03 -0.01 -0.01 -0.01 14 6 -0.02 0.06 0.00 0.06 -0.05 0.03 -0.01 0.03 0.00 15 1 -0.09 0.10 -0.07 0.33 -0.18 0.24 -0.26 0.19 -0.27 16 1 0.02 0.29 0.00 0.03 0.03 0.03 -0.08 0.44 -0.14 17 1 0.32 -0.15 0.17 -0.39 0.19 -0.19 0.01 0.00 0.01 18 1 -0.27 -0.31 -0.21 -0.08 -0.14 -0.07 0.05 0.08 0.05 19 1 -0.03 -0.45 -0.10 0.04 0.18 0.05 -0.03 -0.12 -0.04 40 41 42 A A A Frequencies -- 1499.9799 1604.9227 1763.8564 Red. masses -- 10.2210 8.7247 9.9427 Frc consts -- 13.5492 13.2406 18.2256 IR Inten -- 258.6333 48.8391 7.7302 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.03 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.08 0.08 -0.02 -0.01 0.00 0.00 0.01 0.00 0.00 4 6 0.29 0.28 0.39 -0.23 0.04 -0.31 0.02 0.01 0.02 5 6 -0.28 -0.02 -0.22 0.26 -0.06 0.29 0.00 -0.02 0.00 6 6 0.03 -0.01 0.00 0.01 0.04 0.01 -0.27 -0.10 -0.16 7 6 0.00 -0.04 -0.03 0.03 0.03 0.02 -0.27 0.57 -0.07 8 6 -0.11 0.29 -0.03 -0.18 0.34 -0.19 0.05 -0.02 0.04 9 6 -0.04 -0.52 -0.01 0.11 -0.39 0.17 0.01 -0.02 0.00 10 1 0.00 0.02 -0.01 0.00 -0.03 -0.01 0.08 0.09 0.05 11 1 0.10 -0.01 -0.01 0.09 0.28 0.18 0.00 -0.01 0.01 12 1 -0.12 -0.01 -0.23 -0.04 0.18 0.02 -0.06 0.00 -0.04 13 6 0.03 0.00 0.02 -0.06 0.00 -0.03 0.21 0.03 0.11 14 6 0.02 0.01 0.02 0.04 -0.06 0.01 0.23 -0.43 0.06 15 1 0.02 0.20 -0.17 0.12 0.08 0.08 -0.09 0.08 -0.06 16 1 0.06 -0.09 -0.05 0.12 0.30 0.09 0.00 0.01 0.03 17 1 -0.02 0.03 -0.03 -0.03 -0.02 -0.02 -0.08 -0.23 -0.09 18 1 -0.02 -0.04 -0.02 -0.02 0.05 0.02 0.07 -0.10 0.02 19 1 0.01 -0.05 0.02 0.05 0.03 0.03 0.22 -0.01 0.13 43 44 45 A A A Frequencies -- 1768.2003 2723.4177 2729.5754 Red. masses -- 9.8051 1.0945 1.0945 Frc consts -- 18.0620 4.7830 4.8046 IR Inten -- 7.0166 37.1376 41.5723 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.05 0.03 -0.04 0.00 0.01 0.01 0.00 0.00 0.00 6 6 0.54 0.04 0.30 0.00 -0.01 0.00 0.00 0.00 0.00 7 6 -0.19 0.23 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.03 -0.04 0.02 0.00 0.00 0.00 0.01 0.01 0.00 9 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.07 -0.24 -0.09 0.26 0.56 0.26 -0.03 -0.06 -0.03 11 1 0.00 0.01 -0.01 -0.01 0.02 -0.01 0.00 0.01 0.00 12 1 0.09 -0.05 0.03 -0.03 -0.13 -0.09 0.00 -0.01 0.00 13 6 -0.44 -0.05 -0.23 0.02 -0.08 -0.01 0.00 0.01 0.00 14 6 0.12 -0.21 0.04 -0.01 0.00 0.00 -0.06 -0.04 -0.05 15 1 -0.05 0.00 -0.03 -0.01 -0.02 -0.01 -0.06 -0.14 -0.05 16 1 0.00 0.00 0.01 0.01 0.00 0.01 0.05 0.00 0.05 17 1 -0.08 -0.10 -0.07 0.02 0.06 0.02 0.19 0.60 0.23 18 1 -0.16 0.22 -0.04 -0.48 0.51 -0.13 0.05 -0.05 0.01 19 1 0.11 -0.01 0.07 0.06 -0.01 0.04 0.61 -0.12 0.35 46 47 48 A A A Frequencies -- 2736.1579 2739.2826 2750.0931 Red. masses -- 1.0734 1.0706 1.0732 Frc consts -- 4.7348 4.7331 4.7824 IR Inten -- 101.5617 34.8444 135.0659 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 5 6 -0.02 -0.06 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 -0.01 0.00 0.01 0.03 0.01 -0.03 -0.06 -0.02 9 6 0.00 0.00 0.01 -0.04 0.00 -0.05 -0.02 -0.01 -0.03 10 1 0.03 0.07 0.03 0.00 0.01 0.00 0.00 0.00 0.00 11 1 0.06 -0.14 0.06 -0.04 0.08 -0.03 -0.07 0.18 -0.07 12 1 0.18 0.79 0.51 0.03 0.14 0.09 -0.01 -0.05 -0.03 13 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 0.00 -0.01 15 1 0.06 0.13 0.05 -0.18 -0.40 -0.15 0.33 0.73 0.28 16 1 -0.06 0.00 -0.06 0.57 -0.01 0.64 0.31 -0.01 0.35 17 1 0.01 0.03 0.01 -0.02 -0.08 -0.03 0.00 0.02 0.01 18 1 -0.09 0.10 -0.02 -0.01 0.01 0.00 0.01 -0.01 0.00 19 1 0.03 -0.01 0.02 -0.08 0.02 -0.05 0.10 -0.02 0.06 49 50 51 A A A Frequencies -- 2769.2534 2780.2983 2790.1372 Red. masses -- 1.0746 1.0549 1.0542 Frc consts -- 4.8553 4.8043 4.8355 IR Inten -- 205.4977 217.5122 151.8375 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 -0.06 0.03 0.00 -0.01 0.00 0.00 0.01 0.00 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.03 -0.09 -0.04 0.22 0.58 0.24 -0.10 -0.25 -0.11 11 1 -0.34 0.82 -0.33 -0.04 0.09 -0.04 0.02 -0.06 0.02 12 1 0.03 0.12 0.08 0.01 0.04 0.02 -0.01 -0.03 -0.02 13 6 0.01 0.00 0.00 -0.05 -0.01 -0.03 0.02 0.00 0.01 14 6 0.00 0.00 0.00 0.01 -0.02 0.00 0.03 -0.05 0.01 15 1 -0.04 -0.09 -0.03 0.00 0.00 0.00 0.02 0.05 0.02 16 1 -0.13 0.00 -0.15 -0.01 0.00 -0.01 0.03 0.00 0.03 17 1 0.01 0.02 0.01 0.10 0.26 0.11 0.22 0.58 0.25 18 1 -0.06 0.08 -0.02 0.39 -0.46 0.10 -0.17 0.20 -0.04 19 1 -0.03 0.00 -0.02 -0.23 0.03 -0.14 -0.53 0.06 -0.32 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1157.761061915.435572100.96290 X 0.99861 -0.02361 0.04719 Y 0.02259 0.99950 0.02200 Z -0.04768 -0.02090 0.99864 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07481 0.04522 0.04123 Rotational constants (GHZ): 1.55882 0.94221 0.85901 1 imaginary frequencies ignored. Zero-point vibrational energy 344898.8 (Joules/Mol) 82.43278 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 82.58 132.20 209.79 252.96 320.86 (Kelvin) 376.57 442.18 473.78 489.38 578.46 617.42 654.52 708.51 791.61 862.18 869.92 1038.20 1127.61 1185.95 1209.94 1242.47 1323.98 1361.00 1366.97 1412.60 1421.64 1476.19 1495.12 1636.33 1649.88 1669.80 1701.45 1790.59 1878.41 1912.01 1934.10 1972.95 2065.01 2158.13 2309.12 2537.79 2544.04 3918.39 3927.25 3936.72 3941.21 3956.77 3984.33 4000.22 4014.38 Zero-point correction= 0.131365 (Hartree/Particle) Thermal correction to Energy= 0.141590 Thermal correction to Enthalpy= 0.142534 Thermal correction to Gibbs Free Energy= 0.095630 Sum of electronic and zero-point Energies= 0.137806 Sum of electronic and thermal Energies= 0.148030 Sum of electronic and thermal Enthalpies= 0.148974 Sum of electronic and thermal Free Energies= 0.102070 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.849 38.738 98.718 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.923 Vibrational 87.071 32.776 27.531 Vibration 1 0.596 1.975 4.545 Vibration 2 0.602 1.955 3.620 Vibration 3 0.617 1.907 2.726 Vibration 4 0.628 1.872 2.372 Vibration 5 0.649 1.806 1.935 Vibration 6 0.669 1.743 1.650 Vibration 7 0.697 1.660 1.377 Vibration 8 0.712 1.617 1.264 Vibration 9 0.720 1.595 1.212 Vibration 10 0.768 1.466 0.955 Vibration 11 0.790 1.407 0.862 Vibration 12 0.813 1.350 0.781 Vibration 13 0.848 1.267 0.677 Vibration 14 0.905 1.139 0.544 Vibration 15 0.957 1.033 0.451 Vibration 16 0.963 1.022 0.442 Q Log10(Q) Ln(Q) Total Bot 0.103171D-43 -43.986441 -101.282523 Total V=0 0.273614D+17 16.437138 37.847910 Vib (Bot) 0.155972D-57 -57.806954 -133.105430 Vib (Bot) 1 0.359877D+01 0.556154 1.280592 Vib (Bot) 2 0.223686D+01 0.349639 0.805074 Vib (Bot) 3 0.139229D+01 0.143730 0.330951 Vib (Bot) 4 0.114402D+01 0.058434 0.134550 Vib (Bot) 5 0.885844D+00 -0.052643 -0.121215 Vib (Bot) 6 0.741486D+00 -0.129897 -0.299099 Vib (Bot) 7 0.616227D+00 -0.210259 -0.484140 Vib (Bot) 8 0.567654D+00 -0.245916 -0.566243 Vib (Bot) 9 0.545869D+00 -0.262911 -0.605375 Vib (Bot) 10 0.442655D+00 -0.353935 -0.814965 Vib (Bot) 11 0.406307D+00 -0.391145 -0.900646 Vib (Bot) 12 0.375460D+00 -0.425436 -0.979602 Vib (Bot) 13 0.335983D+00 -0.473683 -1.090696 Vib (Bot) 14 0.285176D+00 -0.544886 -1.254647 Vib (Bot) 15 0.249373D+00 -0.603151 -1.388806 Vib (Bot) 16 0.245788D+00 -0.609440 -1.403287 Vib (V=0) 0.413643D+03 2.616625 6.025002 Vib (V=0) 1 0.413334D+01 0.616301 1.419085 Vib (V=0) 2 0.279206D+01 0.445925 1.026780 Vib (V=0) 3 0.197935D+01 0.296523 0.682768 Vib (V=0) 4 0.174851D+01 0.242669 0.558766 Vib (V=0) 5 0.151721D+01 0.181046 0.416874 Vib (V=0) 6 0.139432D+01 0.144361 0.332404 Vib (V=0) 7 0.129356D+01 0.111786 0.257397 Vib (V=0) 8 0.125646D+01 0.099149 0.228298 Vib (V=0) 9 0.124025D+01 0.093510 0.215315 Vib (V=0) 10 0.116779D+01 0.067365 0.155113 Vib (V=0) 11 0.114427D+01 0.058529 0.134768 Vib (V=0) 12 0.112528D+01 0.051259 0.118029 Vib (V=0) 13 0.110240D+01 0.042339 0.097488 Vib (V=0) 14 0.107561D+01 0.031654 0.072887 Vib (V=0) 15 0.105874D+01 0.024788 0.057077 Vib (V=0) 16 0.105715D+01 0.024135 0.055573 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.772679D+06 5.887999 13.557618 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000011744 -0.000020137 -0.000004999 2 8 0.000007897 -0.000000727 0.000011109 3 8 0.000012402 0.000029527 -0.000002772 4 6 -0.000013271 -0.000006900 0.000015903 5 6 0.000018810 0.000004131 -0.000009757 6 6 0.000003760 -0.000003655 -0.000004395 7 6 0.000005900 -0.000003036 -0.000007786 8 6 -0.000003902 -0.000019228 0.000005964 9 6 -0.000008086 0.000025303 0.000000088 10 1 -0.000000395 -0.000000226 -0.000000090 11 1 -0.000007483 -0.000001616 -0.000001517 12 1 -0.000003002 -0.000001800 -0.000004732 13 6 -0.000000265 -0.000002833 0.000001156 14 6 -0.000001821 0.000002164 0.000000250 15 1 -0.000001790 -0.000003362 -0.000000356 16 1 0.000002548 0.000001735 0.000001529 17 1 -0.000000267 -0.000000296 -0.000000315 18 1 0.000000041 0.000000549 0.000000366 19 1 0.000000667 0.000000405 0.000000354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029527 RMS 0.000008532 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000032319 RMS 0.000007149 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06424 0.00216 0.01086 0.01140 0.01203 Eigenvalues --- 0.01717 0.01860 0.01936 0.01946 0.02074 Eigenvalues --- 0.02517 0.02945 0.04199 0.04422 0.04655 Eigenvalues --- 0.06072 0.07776 0.07987 0.08516 0.08589 Eigenvalues --- 0.09251 0.10117 0.10408 0.10656 0.10774 Eigenvalues --- 0.10868 0.14120 0.14727 0.14866 0.16120 Eigenvalues --- 0.18472 0.22904 0.25904 0.26379 0.26833 Eigenvalues --- 0.26938 0.27183 0.27649 0.27936 0.28115 Eigenvalues --- 0.28710 0.36841 0.37731 0.39065 0.45017 Eigenvalues --- 0.49934 0.53989 0.61818 0.75672 0.76879 Eigenvalues --- 0.83741 Eigenvectors required to have negative eigenvalues: R3 R2 D37 D29 D38 1 0.77735 -0.21983 -0.18900 0.18257 -0.16067 R5 R13 D6 R4 D17 1 0.15880 -0.15195 0.14971 -0.14620 -0.14244 Angle between quadratic step and forces= 65.77 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016714 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70171 0.00000 0.00000 0.00000 0.00000 2.70171 R2 2.78067 0.00002 0.00000 0.00006 0.00006 2.78073 R3 3.67299 -0.00001 0.00000 0.00006 0.00006 3.67305 R4 2.62391 0.00002 0.00000 0.00002 0.00002 2.62393 R5 2.66844 -0.00001 0.00000 -0.00001 -0.00001 2.66843 R6 2.05118 0.00000 0.00000 0.00001 0.00001 2.05119 R7 2.81290 0.00001 0.00000 0.00001 0.00001 2.81291 R8 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R9 2.81185 0.00001 0.00000 0.00000 0.00000 2.81185 R10 2.53199 0.00000 0.00000 0.00000 0.00000 2.53199 R11 2.79269 0.00001 0.00000 0.00001 0.00001 2.79270 R12 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R13 2.62298 0.00002 0.00000 0.00002 0.00002 2.62300 R14 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R15 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04313 0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R19 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 A1 2.24487 0.00001 0.00000 -0.00001 -0.00001 2.24486 A2 2.08084 -0.00003 0.00000 -0.00007 -0.00007 2.08077 A3 2.06050 0.00000 0.00000 0.00002 0.00002 2.06052 A4 2.11448 0.00000 0.00000 0.00001 0.00001 2.11449 A5 2.09730 -0.00001 0.00000 -0.00005 -0.00005 2.09725 A6 1.70039 -0.00001 0.00000 -0.00014 -0.00014 1.70025 A7 1.58662 0.00000 0.00000 0.00010 0.00010 1.58672 A8 1.66702 0.00000 0.00000 -0.00012 -0.00012 1.66690 A9 2.08769 0.00000 0.00000 0.00002 0.00002 2.08770 A10 2.11554 0.00000 0.00000 0.00003 0.00003 2.11557 A11 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 A12 2.01236 0.00000 0.00000 0.00002 0.00002 2.01237 A13 2.10576 0.00000 0.00000 0.00000 0.00000 2.10577 A14 2.16493 0.00000 0.00000 -0.00002 -0.00002 2.16491 A15 2.01071 0.00000 0.00000 0.00002 0.00002 2.01072 A16 2.15255 0.00000 0.00000 -0.00001 -0.00001 2.15254 A17 2.11992 0.00000 0.00000 -0.00001 -0.00001 2.11991 A18 2.09835 0.00000 0.00000 0.00002 0.00002 2.09838 A19 2.03308 0.00000 0.00000 0.00001 0.00001 2.03309 A20 2.09267 0.00000 0.00000 0.00002 0.00002 2.09269 A21 2.09099 0.00000 0.00000 0.00002 0.00002 2.09101 A22 2.08282 0.00000 0.00000 -0.00001 -0.00001 2.08281 A23 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A24 2.15454 0.00000 0.00000 0.00000 0.00000 2.15453 A25 2.15577 0.00000 0.00000 0.00000 0.00000 2.15578 A26 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A27 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A28 2.15853 0.00000 0.00000 0.00000 0.00000 2.15853 A29 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 D1 1.85612 -0.00003 0.00000 -0.00025 -0.00025 1.85587 D2 -0.89792 -0.00001 0.00000 -0.00022 -0.00022 -0.89814 D3 1.19704 -0.00001 0.00000 -0.00020 -0.00020 1.19683 D4 -3.03629 -0.00001 0.00000 -0.00020 -0.00020 -3.03648 D5 1.15130 0.00000 0.00000 0.00021 0.00021 1.15151 D6 -0.51207 0.00000 0.00000 0.00017 0.00017 -0.51189 D7 2.91555 0.00000 0.00000 -0.00002 -0.00002 2.91553 D8 -1.83234 0.00000 0.00000 0.00033 0.00033 -1.83201 D9 2.78747 0.00001 0.00000 0.00030 0.00030 2.78777 D10 -0.06809 0.00000 0.00000 0.00011 0.00011 -0.06798 D11 0.00415 0.00000 0.00000 -0.00009 -0.00009 0.00406 D12 -3.00282 0.00000 0.00000 -0.00014 -0.00014 -3.00296 D13 2.98941 0.00000 0.00000 -0.00021 -0.00021 2.98920 D14 -0.01756 0.00000 0.00000 -0.00026 -0.00026 -0.01782 D15 -1.19438 0.00001 0.00000 0.00006 0.00006 -1.19432 D16 1.96443 0.00001 0.00000 0.00007 0.00007 1.96450 D17 0.53474 0.00000 0.00000 -0.00005 -0.00005 0.53469 D18 -2.58963 0.00000 0.00000 -0.00003 -0.00003 -2.58966 D19 -2.88162 0.00000 0.00000 0.00014 0.00014 -2.88149 D20 0.27719 0.00000 0.00000 0.00015 0.00015 0.27734 D21 -0.07295 0.00000 0.00000 -0.00014 -0.00014 -0.07309 D22 3.07371 0.00000 0.00000 -0.00014 -0.00014 3.07357 D23 3.05076 0.00000 0.00000 -0.00015 -0.00015 3.05061 D24 -0.08576 0.00000 0.00000 -0.00016 -0.00016 -0.08592 D25 -0.02707 0.00000 0.00000 -0.00002 -0.00002 -0.02709 D26 3.11141 0.00000 0.00000 -0.00003 -0.00003 3.11138 D27 3.13331 0.00000 0.00000 0.00000 0.00000 3.13331 D28 -0.01139 0.00000 0.00000 -0.00001 -0.00001 -0.01140 D29 -0.41297 0.00000 0.00000 0.00022 0.00022 -0.41275 D30 3.09135 0.00000 0.00000 0.00005 0.00005 3.09140 D31 2.72366 0.00000 0.00000 0.00022 0.00022 2.72389 D32 -0.05520 0.00000 0.00000 0.00005 0.00005 -0.05515 D33 3.12881 0.00000 0.00000 0.00001 0.00001 3.12882 D34 0.00050 0.00000 0.00000 0.00002 0.00002 0.00051 D35 -0.00741 0.00000 0.00000 0.00001 0.00001 -0.00740 D36 -3.13572 0.00000 0.00000 0.00001 0.00001 -3.13571 D37 0.46934 0.00000 0.00000 -0.00011 -0.00011 0.46924 D38 -2.80833 0.00000 0.00000 -0.00006 -0.00006 -2.80839 D39 -3.04733 0.00000 0.00000 0.00007 0.00007 -3.04726 D40 -0.04181 0.00000 0.00000 0.00011 0.00011 -0.04170 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000813 0.001800 YES RMS Displacement 0.000167 0.001200 YES Predicted change in Energy=-1.346977D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4297 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4715 -DE/DX = 0.0 ! ! R3 R(3,5) 1.9437 -DE/DX = 0.0 ! ! R4 R(4,5) 1.3885 -DE/DX = 0.0 ! ! R5 R(4,9) 1.4121 -DE/DX = 0.0 ! ! R6 R(4,11) 1.0854 -DE/DX = 0.0 ! ! R7 R(5,6) 1.4885 -DE/DX = 0.0 ! ! R8 R(5,12) 1.0915 -DE/DX = 0.0 ! ! R9 R(6,7) 1.488 -DE/DX = 0.0 ! ! R10 R(6,13) 1.3399 -DE/DX = 0.0 ! ! R11 R(7,8) 1.4778 -DE/DX = 0.0 ! ! R12 R(7,14) 1.3414 -DE/DX = 0.0 ! ! R13 R(8,9) 1.388 -DE/DX = 0.0 ! ! R14 R(8,15) 1.0917 -DE/DX = 0.0 ! ! R15 R(9,16) 1.092 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0808 -DE/DX = 0.0 ! ! R17 R(13,18) 1.0812 -DE/DX = 0.0 ! ! R18 R(14,17) 1.0793 -DE/DX = 0.0 ! ! R19 R(14,19) 1.0793 -DE/DX = 0.0 ! ! A1 A(2,1,3) 128.6216 -DE/DX = 0.0 ! ! A2 A(1,3,5) 119.2232 -DE/DX = 0.0 ! ! A3 A(5,4,9) 118.058 -DE/DX = 0.0 ! ! A4 A(5,4,11) 121.1508 -DE/DX = 0.0 ! ! A5 A(9,4,11) 120.1662 -DE/DX = 0.0 ! ! A6 A(3,5,4) 97.4251 -DE/DX = 0.0 ! ! A7 A(3,5,6) 90.9068 -DE/DX = 0.0 ! ! A8 A(3,5,12) 95.5134 -DE/DX = 0.0 ! ! A9 A(4,5,6) 119.6156 -DE/DX = 0.0 ! ! A10 A(4,5,12) 121.2113 -DE/DX = 0.0 ! ! A11 A(6,5,12) 117.2092 -DE/DX = 0.0 ! ! A12 A(5,6,7) 115.2996 -DE/DX = 0.0 ! ! A13 A(5,6,13) 120.6512 -DE/DX = 0.0 ! ! A14 A(7,6,13) 124.0412 -DE/DX = 0.0 ! ! A15 A(6,7,8) 115.205 -DE/DX = 0.0 ! ! A16 A(6,7,14) 123.332 -DE/DX = 0.0 ! ! A17 A(8,7,14) 121.4623 -DE/DX = 0.0 ! ! A18 A(7,8,9) 120.2268 -DE/DX = 0.0 ! ! A19 A(7,8,15) 116.487 -DE/DX = 0.0 ! ! A20 A(9,8,15) 119.901 -DE/DX = 0.0 ! ! A21 A(4,9,8) 119.8051 -DE/DX = 0.0 ! ! A22 A(4,9,16) 119.3369 -DE/DX = 0.0 ! ! A23 A(8,9,16) 120.4023 -DE/DX = 0.0 ! ! A24 A(6,13,10) 123.4459 -DE/DX = 0.0 ! ! A25 A(6,13,18) 123.5167 -DE/DX = 0.0 ! ! A26 A(10,13,18) 113.0372 -DE/DX = 0.0 ! ! A27 A(7,14,17) 123.4099 -DE/DX = 0.0 ! ! A28 A(7,14,19) 123.6749 -DE/DX = 0.0 ! ! A29 A(17,14,19) 112.9114 -DE/DX = 0.0 ! ! D1 D(2,1,3,5) 106.3479 -DE/DX = 0.0 ! ! D2 D(1,3,5,4) -51.4468 -DE/DX = 0.0 ! ! D3 D(1,3,5,6) 68.5851 -DE/DX = 0.0 ! ! D4 D(1,3,5,12) -173.9663 -DE/DX = 0.0 ! ! D5 D(9,4,5,3) 65.9647 -DE/DX = 0.0 ! ! D6 D(9,4,5,6) -29.3393 -DE/DX = 0.0 ! ! D7 D(9,4,5,12) 167.0488 -DE/DX = 0.0 ! ! D8 D(11,4,5,3) -104.9855 -DE/DX = 0.0 ! ! D9 D(11,4,5,6) 159.7105 -DE/DX = 0.0 ! ! D10 D(11,4,5,12) -3.9014 -DE/DX = 0.0 ! ! D11 D(5,4,9,8) 0.2379 -DE/DX = 0.0 ! ! D12 D(5,4,9,16) -172.0489 -DE/DX = 0.0 ! ! D13 D(11,4,9,8) 171.2805 -DE/DX = 0.0 ! ! D14 D(11,4,9,16) -1.0062 -DE/DX = 0.0 ! ! D15 D(3,5,6,7) -68.4329 -DE/DX = 0.0 ! ! D16 D(3,5,6,13) 112.5537 -DE/DX = 0.0 ! ! D17 D(4,5,6,7) 30.6385 -DE/DX = 0.0 ! ! D18 D(4,5,6,13) -148.3749 -DE/DX = 0.0 ! ! D19 D(12,5,6,7) -165.1049 -DE/DX = 0.0 ! ! D20 D(12,5,6,13) 15.8817 -DE/DX = 0.0 ! ! D21 D(5,6,7,8) -4.1799 -DE/DX = 0.0 ! ! D22 D(5,6,7,14) 176.1104 -DE/DX = 0.0 ! ! D23 D(13,6,7,8) 174.7958 -DE/DX = 0.0 ! ! D24 D(13,6,7,14) -4.9139 -DE/DX = 0.0 ! ! D25 D(5,6,13,10) -1.551 -DE/DX = 0.0 ! ! D26 D(5,6,13,18) 178.2707 -DE/DX = 0.0 ! ! D27 D(7,6,13,10) 179.5255 -DE/DX = 0.0 ! ! D28 D(7,6,13,18) -0.6529 -DE/DX = 0.0 ! ! D29 D(6,7,8,9) -23.6613 -DE/DX = 0.0 ! ! D30 D(6,7,8,15) 177.1214 -DE/DX = 0.0 ! ! D31 D(14,7,8,9) 156.0544 -DE/DX = 0.0 ! ! D32 D(14,7,8,15) -3.163 -DE/DX = 0.0 ! ! D33 D(6,7,14,17) 179.2673 -DE/DX = 0.0 ! ! D34 D(6,7,14,19) 0.0284 -DE/DX = 0.0 ! ! D35 D(8,7,14,17) -0.4247 -DE/DX = 0.0 ! ! D36 D(8,7,14,19) -179.6636 -DE/DX = 0.0 ! ! D37 D(7,8,9,4) 26.8913 -DE/DX = 0.0 ! ! D38 D(7,8,9,16) -160.9053 -DE/DX = 0.0 ! ! D39 D(15,8,9,4) -174.5991 -DE/DX = 0.0 ! ! D40 D(15,8,9,16) -2.3957 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-137|Freq|RPM6|ZDO|C8H8O2S1|AT3815|30-Nov-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|S,-1.4327302227,-0.3726203771,-0.7251642711|O, -2.7840910216,-0.4345661718,-0.2625885648|O,-0.6709570311,0.8007960796 ,-1.1812542653|C,-0.0582603341,1.6579633153,1.1194399253|C,0.710017495 8,1.5412191768,-0.0312522013|C,1.5569460161,0.3335084151,-0.2308866737 |C,1.0350924473,-0.9176059847,0.3826439733|C,-0.1977485733,-0.75980495 39,1.1821324022|C,-0.5207940611,0.4728879697,1.7323205455|H,3.07889972 36,1.3259289,-1.3527300883|H,-0.4201760259,2.623891046,1.4573375451|H, 0.9188186891,2.4070906083,-0.6622256535|C,2.7124652299,0.4132646433,-0 .9044371887|C,1.6280317659,-2.112184216,0.2386049082|H,-0.6260850865,- 1.6721206303,1.6017059091|H,-1.231780717,0.5401105411,2.5583764718|H,1 .2569833711,-3.0183978977,0.6924288739|H,3.3759000826,-0.427331657,-1. 0534078531|H,2.5309582519,-2.2672098066,-0.3319897946||Version=EM64W-G 09RevD.01|State=1-A|HF=0.0064406|RMSD=8.591e-010|RMSF=8.532e-006|ZeroP oint=0.131365|Thermal=0.1415896|Dipole=0.9701566,-0.1547989,0.0129388| DipoleDeriv=2.0648812,0.4982782,0.2701282,-0.313296,0.7611852,-0.41058 31,-0.0510383,-0.4051492,1.0014358,-1.3954615,-0.3242159,-0.3231594,0. 1424431,-0.5513436,0.0241185,0.4286592,0.2044474,-0.3394054,-0.62079,0 .018834,-0.0643596,0.1928534,-0.3471368,0.2009769,0.0704708,0.3470533, -0.7316455,-0.7576518,-0.3594965,0.2018581,-0.1686816,-0.8121625,-0.00 86616,0.2303227,0.3785754,-0.663617,0.5634757,0.0528838,0.1598836,-0.3 011562,-0.1075614,0.2968802,-0.2135308,-0.2605665,0.5612873,-0.0953487 ,-0.0020106,0.0199337,-0.0657724,0.1132164,0.0226741,0.1847274,0.01523 82,-0.0883941,0.4604801,-0.1656859,-0.0041953,0.0862236,0.0389237,-0.0 372848,-0.1666271,0.2865136,0.1581425,-0.5957506,-0.0052693,-0.0878391 ,-0.2159056,-0.6672005,0.0263465,-0.4606515,-0.4688777,-0.5742598,-0.0 118674,0.1912655,0.0038654,0.5094958,0.9075592,-0.0564681,0.0224337,0. 0042391,0.0328156,0.1973324,0.0604436,-0.0246035,0.1473982,0.2460784,- 0.0885823,-0.053194,-0.0521677,0.2040836,0.171307,-0.0423639,-0.007259 3,-0.0455996,0.3165222,0.1287628,0.033878,0.0871699,0.1633229,0.076739 6,0.0166835,-0.0032621,0.0646953,0.2257187,-0.0809044,-0.0199902,-0.13 66003,0.1331197,-0.4637772,-0.0779671,0.0474722,0.0407911,-0.3584475,- 0.011919,-0.0167609,0.0269216,-0.3716236,-0.5101454,0.1252397,-0.03918 33,0.0753615,-0.6043868,0.0206516,0.0095273,-0.0935969,-0.4433741,0.13 45271,0.1056704,-0.0247354,0.0397474,0.2371936,-0.1092354,0.0295828,-0 .0455732,0.1861501,0.1698131,-0.0175915,-0.1217099,-0.0045371,0.066823 6,0.007743,-0.0581238,0.0686838,0.2531321,0.1348322,0.0852763,0.006518 3,-0.0179981,0.3333967,-0.0425254,0.0333021,-0.0819024,0.1864773,0.257 7529,0.0060907,-0.0326486,-0.1377424,0.0735946,0.0900698,0.0141458,0.0 241995,0.1687978,0.2196111,-0.1660713,0.023397,-0.0283183,0.1279516,0. 02794,-0.0171374,0.101369,0.1635876|Polar=120.194688,10.341556,118.405 0492,-20.2017445,-5.2872664,78.3145062|HyperPolar=-281.8709685,-118.41 67288,33.6358362,50.2916683,-359.8644606,-24.4204691,173.5750082,-151. 9701551,40.5940902,-201.6132579|PG=C01 [X(C8H8O2S1)]|NImag=1||0.578072 85,0.20298108,0.24301461,-0.18702851,-0.06801448,0.14082455,-0.4222019 7,-0.04641227,0.14947795,0.45102280,-0.01660622,-0.00952974,0.00380731 ,0.03752177,0.01706432,0.13823524,0.01697909,-0.06862624,-0.14397999,- 0.01491676,0.06172576,-0.12215416,-0.10719368,0.02629211,-0.01319957,- 0.02191728,0.00752927,0.10913823,-0.17015386,-0.20434444,0.06828133,0. 00790144,-0.00823097,-0.00393819,0.11229109,0.21153055,0.06393095,0.09 255347,-0.06877437,0.00816442,0.01082491,-0.00027671,-0.06819372,-0.11 282724,0.09775215,-0.00185591,-0.01954598,0.01619424,-0.00236167,-0.00 050428,0.00147260,0.03692923,0.02613085,0.00821090,0.31876698,0.002445 19,-0.01838244,0.01312515,-0.00392219,0.00052041,0.00231192,0.02195033 ,0.02005060,0.00211039,-0.00967425,0.60036860,0.00326730,0.02975457,-0 .02761014,0.00138113,-0.00065252,-0.00266990,-0.05922346,-0.05358951,- 0.03842354,-0.24524548,-0.00578403,0.49853798,-0.01218296,-0.02760924, 0.01313262,0.00102254,0.00002246,0.00048376,0.02070960,0.02983489,0.00 547005,-0.18485472,0.02299154,0.19465660,0.37344578,-0.01271948,-0.025 24462,0.01072256,-0.00176709,-0.00005789,0.00208894,0.02718056,0.01768 300,0.00682492,-0.00484562,-0.08324768,0.01083969,-0.09638002,0.472309 66,-0.00828686,-0.03984613,0.03660270,-0.00283226,-0.00070673,0.003269 06,0.06924985,0.06151312,0.01187059,0.12908804,-0.07143436,-0.25476593 ,-0.29711257,-0.08508560,0.44338448,-0.00258227,0.00375421,-0.00399395 ,-0.00060007,-0.00006231,-0.00015201,-0.02788044,-0.00587217,-0.013954 20,-0.01628414,0.02101417,0.01517723,-0.09849679,0.08659487,0.01764488 ,0.72011675,-0.00119025,-0.00161734,-0.00032722,-0.00023270,0.00025103 ,0.00036793,0.00590509,0.00517871,0.00383186,0.01794978,-0.00578902,-0 .01626416,0.07855169,-0.18873344,-0.01898983,-0.02128912,0.53109087,-0 .00016457,0.00170195,-0.00128873,0.00046636,-0.00003158,-0.00021318,-0 .00989067,-0.00119519,-0.00256678,0.02598192,-0.01743658,-0.01649338,0 .00574715,-0.01311594,-0.05476418,-0.32041959,-0.08097158,0.36220176,- 0.01863303,0.00527359,-0.01519112,0.00347142,0.00036017,-0.00139005,-0 .00370274,-0.00056732,-0.00046337,-0.00552920,-0.00146057,0.00382919,0 .01078472,0.00840626,-0.00461853,-0.07976006,-0.05990743,0.02276257,0. 50563386,0.00493718,-0.00075130,0.00294597,-0.00002737,0.00013702,0.00 028509,0.00241703,-0.00045162,0.00207525,0.00279016,-0.00188420,-0.001 21549,0.00164601,-0.04103719,0.01025661,-0.04392126,-0.18124385,0.0512 6790,-0.18105633,0.82013278,-0.00350471,0.00413587,-0.00048671,-0.0019 0873,-0.00060953,-0.00065053,-0.00505821,-0.00232800,-0.00411570,0.007 30070,0.00622465,-0.01212680,-0.00370292,0.01040440,0.01595989,0.02032 849,0.06312909,-0.09615363,-0.19742393,-0.01829714,0.28858806,-0.00332 374,-0.01549841,0.01270618,-0.01155308,0.00179956,-0.00285830,0.016276 21,0.01289773,0.00357660,0.00771571,-0.00972240,0.00237283,-0.01187263 ,-0.00482496,-0.00833917,-0.01575731,-0.01387667,0.01899311,-0.1870757 4,0.00623800,0.08338193,0.38369952,0.00241064,-0.02364745,0.01422445,- 0.00189083,0.00186115,0.00339954,0.02130622,0.01531806,0.01430339,-0.0 2519539,-0.08228328,0.03042311,-0.00327207,-0.01883961,-0.02745743,-0. 01894996,-0.00196740,0.01777999,0.00737724,-0.05482608,0.00267937,-0.0 5293869,0.67796971,0.00701075,-0.03728956,0.01509021,-0.01222395,0.002 39839,0.00853186,0.04165082,0.04454846,0.00909520,-0.03681314,-0.02992 693,0.05674365,-0.00885797,-0.01626494,-0.05412037,0.02318903,0.009720 49,-0.00624631,0.09742110,-0.00800972,-0.10624572,-0.22669194,0.056609 64,0.26621008,0.00081026,0.00183422,-0.00585781,-0.00259985,-0.0009522 4,-0.00128337,-0.00458975,-0.00422431,-0.00276934,-0.09666385,-0.09152 982,0.04106131,-0.00902949,-0.01609514,0.03220156,-0.00516297,-0.00019 027,0.00159672,-0.01441969,0.02579940,0.01761104,-0.08114641,0.0844606 6,0.04573501,0.32012451,-0.01150964,0.04014964,-0.04770028,0.00780174, -0.00120967,-0.00593191,-0.05733190,-0.05042721,-0.01807851,-0.0262199 3,-0.24106103,0.03496339,-0.00971182,0.02939627,0.10567179,-0.00204214 ,-0.00005730,-0.00660024,0.02598818,-0.01297998,-0.03586918,0.08666505 ,-0.32306776,-0.04868925,-0.00176172,0.67742527,-0.00886229,-0.0050211 9,-0.01497598,-0.00086558,-0.00034585,-0.00044961,0.00393921,0.0041266 7,-0.00379803,0.04260382,0.12409429,-0.11446165,0.02341447,0.02127499, -0.03831772,0.00157348,-0.00110488,-0.00248569,0.01561800,-0.01960326, -0.01262369,0.04689391,-0.14628439,-0.11716846,-0.21579032,0.02730614, 0.43509520,-0.00030602,0.00014095,0.00004893,0.00019842,-0.00001041,-0 .00010188,-0.00011762,-0.00026080,-0.00030100,0.00073140,0.00015127,-0 .00086875,-0.00233943,-0.00010332,0.00024674,-0.01801159,-0.02458489,0 .02032730,0.00011737,0.00122194,0.00434417,-0.00038350,-0.00013421,0.0 0038700,-0.00012018,-0.00082599,0.00002701,0.07119201,-0.00064576,0.00 038766,-0.00013206,0.00028568,-0.00012935,-0.00010569,0.00035695,-0.00 064084,0.00021927,0.00058993,-0.00030915,-0.00052479,-0.00085099,0.001 55638,-0.00038863,-0.01054421,-0.00414209,0.00833314,0.00043597,-0.000 01213,0.00189794,0.00014351,0.00008728,0.00009694,-0.00002372,-0.00042 965,0.00010755,0.06606474,0.19844865,0.00029696,-0.00029443,0.00008953 ,-0.00024860,0.00007197,0.00007873,-0.00045966,0.00017345,-0.00036844, -0.00013739,0.00003107,-0.00000110,-0.00010232,-0.00076575,-0.00294277 ,0.01661671,0.01595277,-0.00683691,0.00481892,0.00173344,0.00542597,-0 .00044392,-0.00000892,-0.00051046,-0.00002209,0.00016110,-0.00010289,- 0.04553058,-0.08397560,0.06946091,0.00117680,-0.00013486,-0.00119230,- 0.00060323,0.00039924,0.00025200,-0.00284410,-0.00151818,-0.00077454,- 0.05451162,0.05763990,0.01394182,-0.00731868,0.01770676,0.02018656,0.0 0226511,0.00185818,0.00354550,0.00003789,-0.00018287,-0.00040700,0.001 65380,-0.00034569,0.00326066,0.00543670,-0.00742884,0.00027780,0.00006 625,0.00006666,0.00020295,0.05655478,-0.00149360,0.00042746,-0.0000112 1,0.00112242,-0.00012796,-0.00042812,0.00061790,-0.00010558,0.00040364 ,0.05623447,-0.18179739,-0.05187939,0.00868684,-0.00553627,-0.01228394 ,0.00018194,-0.00009850,0.00039477,0.00011688,0.00003344,-0.00013301,- 0.00074463,-0.00081509,0.00222010,0.00265933,-0.04109932,0.00027611,0. 00010352,0.00018513,-0.00005992,-0.06652414,0.22845591,-0.00038755,0.0 0015696,-0.00082102,0.00048810,0.00015560,-0.00022009,-0.00177622,-0.0 0096235,-0.00072591,0.01881453,-0.05064205,-0.05731290,0.01774895,-0.0 2207155,-0.01207533,0.00323042,0.00118694,-0.00017751,0.00021813,-0.00 009982,-0.00047496,0.00239309,0.00240699,0.00204770,-0.00221140,0.0086 1853,0.00608971,0.00003185,0.00002592,0.00008763,-0.03772744,0.0614512 6,0.06457600,-0.00105559,-0.00159482,-0.00100120,0.00012140,0.00030521 ,0.00001698,-0.00571371,-0.00586514,-0.00086923,-0.00338972,-0.0108867 8,0.01759936,-0.04117829,-0.02807418,0.01954288,0.00434857,0.01563020, -0.00474717,-0.00133087,0.00112332,0.00128540,0.00035363,-0.00007656,0 .00044878,0.00293528,-0.00001806,0.00387594,-0.00051766,0.00036881,0.0 0034983,-0.00108132,-0.00024853,-0.00028155,0.04798284,-0.00114567,0.0 0063657,-0.00082024,0.00058551,-0.00010968,-0.00028504,-0.00571835,-0. 00601329,-0.00135691,-0.00214944,0.00231083,0.00601565,-0.02893611,-0. 14936560,0.08646205,0.00595505,-0.03082865,0.01220895,0.00187589,-0.00 129403,-0.00073150,0.00036396,0.00106295,0.00142141,0.00152091,-0.0022 9891,0.00078513,0.00058917,0.00016660,-0.00013966,-0.00048959,0.000866 01,-0.00051253,0.02794785,0.18637228,-0.00034606,-0.00212924,-0.000231 39,-0.00033785,0.00036018,0.00019043,-0.00194771,-0.00148088,0.0000393 8,0.01453927,0.01969010,-0.02225857,0.01924701,0.08381726,-0.09680586, 0.00016251,0.00329952,0.00443616,0.00007189,-0.00065955,0.00087332,-0. 00008188,-0.00085738,-0.00045500,0.00444865,0.00106962,-0.00040540,0.0 0024257,-0.00028195,0.00027324,-0.00037116,-0.00017457,-0.00093628,-0. 03533632,-0.10301494,0.11601898,0.00115103,-0.00079890,0.00018434,-0.0 0052215,0.00012011,0.00026818,-0.00038459,0.00174805,0.00068297,0.0010 4442,0.00295300,-0.00073677,-0.03980208,0.02255955,0.01893577,-0.44309 923,-0.02589902,0.22352243,-0.01915486,-0.02745477,0.01972537,-0.00105 434,-0.00047901,0.00073537,0.00030241,-0.00070481,-0.00004709,-0.05640 812,-0.05584076,0.02319328,-0.00012411,-0.00032092,0.00023693,-0.00096 873,0.00055457,-0.00017388,0.66768322,0.00015531,0.00012243,0.00083100 ,0.00010852,0.00002835,-0.00030370,0.00058974,0.00004243,-0.00027844,0 .00323748,-0.00095029,-0.00247821,0.02423219,-0.00338604,-0.01120766,- 0.02527525,-0.06727507,0.01803052,-0.02305355,-0.00749642,0.01553311,- 0.00157789,-0.00119584,0.00286329,-0.00049818,-0.00301740,0.00032160,- 0.05311278,-0.17268911,0.06495523,-0.00023753,0.00011789,-0.00056270,0 .00093523,-0.00111167,-0.00020158,-0.01008069,0.41321353,-0.00051788,0 .00072288,-0.00084338,0.00021240,-0.00009068,-0.00000161,-0.00084911,- 0.00110253,0.00025073,-0.00126786,-0.00139740,0.00245976,0.02037145,-0 .01242472,-0.00333986,0.22222211,0.01882857,-0.18685391,0.01930147,0.0 1922429,-0.01043656,0.00190894,0.00045493,-0.00056308,-0.00000214,0.00 187683,-0.00021345,0.02259954,0.06639454,-0.07160019,-0.00006335,0.000 04165,-0.00006028,0.00010075,0.00003409,-0.00001063,-0.29926225,-0.069 83435,0.31516828,0.00014637,0.00012786,0.00154394,-0.00093288,0.000103 54,-0.00020926,0.00000523,-0.00029140,-0.00107118,0.00291143,0.0021761 8,-0.00300432,-0.00191976,0.00050678,0.00343248,0.01071056,0.00144509, -0.00471484,-0.16191631,0.19797693,0.02687089,-0.03091871,0.03379868,0 .01937974,-0.00252367,-0.00571415,0.00187441,0.00001711,-0.00014409,-0 .00013541,-0.00008925,-0.00012840,-0.00016824,0.00021214,-0.00045500,0 .00007414,-0.00188074,-0.00348711,0.00262813,0.41836660,-0.00201396,0. 00002542,-0.00124642,0.00135970,0.00013328,-0.00041727,-0.00005506,-0. 00035629,0.00008242,-0.00099050,-0.00150241,0.00099791,-0.00016814,-0. 00253058,0.00083202,-0.00168673,-0.05317673,0.01341343,0.19713461,-0.4 6480761,-0.04555027,0.03110450,-0.01380932,-0.01510864,-0.00064209,0.0 0430969,-0.00003924,0.00029724,0.00036108,-0.00025454,0.00002596,0.000 25785,0.00012776,0.00047760,-0.00028179,-0.00016371,0.00226769,-0.0042 2301,-0.00046837,-0.19049601,0.74238038,-0.00069478,-0.00065921,-0.001 17573,0.00090066,0.00023295,0.00003613,0.00027654,0.00092065,0.0010936 3,-0.00205028,-0.00161839,0.00278055,0.00156528,-0.00004489,-0.0028266 9,-0.00337525,0.01204653,0.00523410,0.02642341,-0.04607779,-0.06477621 ,0.02032024,-0.01869033,-0.00394623,0.00217004,0.00386083,-0.00047914, -0.00027518,-0.00001658,-0.00028878,-0.00003663,-0.00001661,-0.0000029 5,-0.00027766,0.00031252,-0.00010609,0.00141050,0.00304469,-0.00028483 ,-0.15516801,-0.00560209,0.23156454,0.00218419,0.00453313,-0.00344058, -0.00091937,-0.00075696,0.00074958,-0.00191421,-0.00148926,-0.00151386 ,0.00431122,0.00182916,0.00025962,0.00092061,0.00114193,0.00214697,-0. 00185566,0.00137358,0.00152308,-0.01809132,-0.01732794,0.01828973,-0.0 6267785,-0.05917147,0.02857728,0.00452114,-0.00180913,-0.00111625,-0.0 0006067,-0.00001899,0.00016926,-0.00004657,-0.00005329,-0.00004645,-0. 00035163,-0.00031487,-0.00012483,-0.00003016,-0.00068827,0.00013190,-0 .00153715,0.00009018,0.00066475,0.07647459,0.00280612,-0.00098888,0.00 424733,-0.00144816,-0.00041462,0.00037002,-0.00013525,0.00005098,-0.00 058143,0.00136086,-0.00129408,-0.00234023,-0.00004704,0.00052534,0.000 78748,0.00043547,0.00025775,-0.00047162,-0.00761298,0.00154867,0.00504 224,-0.06070137,-0.16232471,0.05880089,-0.00715203,-0.04252314,0.00340 737,-0.00003406,-0.00003696,0.00002216,-0.00015988,-0.00037596,0.00010 467,0.00006825,-0.00012617,0.00013402,0.00017971,-0.00001544,-0.000074 50,0.00029328,-0.00049417,-0.00011516,0.07139989,0.20647910,-0.0022735 8,0.00671587,-0.00717391,0.00080261,-0.00034004,-0.00035113,-0.0018971 7,-0.00146671,-0.00121186,0.00440800,-0.00085273,0.00067902,0.00115440 ,0.00059798,0.00143347,0.00152570,0.00058817,-0.00019929,0.01634502,0. 01198861,-0.00790499,0.02877337,0.06142456,-0.06068853,-0.00236965,-0. 00905618,0.00674408,0.00013258,0.00003138,0.00012646,-0.00016777,-0.00 022607,0.00023594,-0.00044057,-0.00017172,-0.00031363,0.00000064,0.000 17673,-0.00016002,0.00040493,0.00002986,-0.00074244,-0.04552354,-0.068 57614,0.06992579,0.00153366,-0.00004556,-0.00169727,-0.00085142,0.0003 5415,0.00093193,-0.00154388,-0.00057262,-0.00052932,-0.00600015,-0.005 84619,0.01494861,0.00245994,-0.00003770,0.00455967,0.00001987,-0.00004 244,-0.00050851,0.00267013,-0.00047997,0.00343034,-0.00486867,0.011364 88,0.01565427,-0.11794571,0.00341240,0.08622161,-0.00002417,-0.0000678 5,0.00005772,-0.00040855,-0.00035123,-0.00065969,-0.00044055,-0.000162 82,0.00001094,0.00002764,-0.00006538,-0.00002266,0.00016215,0.00006905 ,-0.00020774,-0.00055771,0.00027301,-0.00128781,0.12593632,0.00004031, 0.00013532,-0.00038582,0.00008607,-0.00014599,0.00014062,-0.00000912,- 0.00009754,0.00005738,-0.01787897,-0.00481844,0.02065719,-0.00042108,- 0.00248938,0.00107775,-0.00005632,-0.00004592,0.00002641,-0.00018843,- 0.00214567,-0.00121664,0.01924910,-0.00999049,-0.02294430,0.00657385,- 0.03425443,-0.00910939,0.00000786,-0.00001003,-0.00000699,-0.00063828, -0.00014940,0.00067961,-0.00009279,0.00019523,0.00044219,0.00001791,0. 00007244,-0.00002582,0.00050471,-0.00010877,-0.00020833,0.00063008,-0. 00039143,-0.00056317,-0.00787862,0.05423904,-0.00090579,0.00099096,-0. 00186167,0.00089093,-0.00007115,-0.00039628,-0.00114027,-0.00109950,0. 00028107,0.01744351,0.01142294,-0.01502608,0.00277229,0.00134688,0.002 26813,-0.00018152,-0.00002993,-0.00004128,0.00244399,-0.00129083,0.001 78460,0.01577312,-0.01048327,-0.01008449,0.08555538,-0.01189056,-0.142 90810,0.00003171,0.00002997,0.00001833,-0.00059476,0.00040447,-0.00007 286,-0.00028080,-0.00009378,-0.00033725,-0.00010664,-0.00013071,0.0000 0817,-0.00000452,0.00022828,-0.00015482,-0.00108523,-0.00047472,-0.000 56671,-0.12071942,0.01132370,0.16718102,0.00025377,0.00056388,-0.00015 929,-0.00027115,-0.00014996,0.00011519,-0.00028049,-0.00016932,-0.0001 4396,0.00002121,0.00016279,-0.00027271,-0.00001537,0.00020151,-0.00004 465,0.00186980,0.00117861,0.00415172,0.00789824,0.01111717,-0.00356802 ,-0.00180538,0.00042039,-0.00107417,0.00003437,-0.00046104,-0.00004422 ,-0.00018027,-0.00021308,-0.00025236,0.00001038,-0.00001683,0.00001053 ,0.00006211,0.00008022,0.00008466,0.00003105,-0.00002086,-0.00022686,- 0.05994586,-0.05834920,0.02626382,-0.00042283,0.00056893,0.00040365,0. 00008685,-0.00001354,0.00001948,0.06113110,0.00098636,0.00026361,0.000 39939,-0.00075353,-0.00013049,0.00013881,-0.00034955,-0.00009510,-0.00 040784,0.00040299,0.00052146,-0.00062237,-0.00021229,-0.00012661,0.000 72610,0.00195415,-0.00216562,0.00088325,-0.00117086,-0.04207124,0.0111 7207,-0.00037840,-0.00072194,-0.00010503,-0.00041989,-0.00100076,0.000 12245,-0.00011302,-0.00023668,-0.00001008,0.00000726,-0.00007587,-0.00 003059,0.00008546,-0.00011326,0.00008010,0.00031151,0.00026953,-0.0002 6448,-0.05620830,-0.16781633,0.06658044,0.00062292,0.00006170,-0.00036 594,0.00009216,0.00006147,-0.00011773,0.05893241,0.21218231,-0.0004877 4,0.00023090,-0.00003072,0.00013045,-0.00001981,-0.00012128,-0.0000912 6,-0.00025205,-0.00010991,0.00024401,0.00018616,-0.00047893,-0.0003135 8,-0.00000417,0.00012810,0.00385310,0.00091723,0.00556903,0.00000053,0 .00345259,0.00591022,-0.00176346,-0.00035824,-0.00213142,0.00019004,-0 .00064408,-0.00015345,-0.00019583,0.00001750,-0.00045872,0.00000255,0. 00003664,0.00000837,0.00017829,0.00004320,0.00009282,-0.00026033,0.000 11647,-0.00023707,0.02551115,0.06817820,-0.07310604,0.00038695,-0.0003 5735,0.00023653,0.00011980,-0.00008187,0.00018114,-0.03999987,-0.08243 532,0.06670707,-0.00059075,0.00002268,0.00012703,0.00027519,-0.0000624 5,-0.00008890,0.00081412,-0.00013816,0.00012836,-0.00027258,0.00043898 ,-0.00011090,-0.00053412,0.00107442,0.00475899,-0.02877395,0.02264116, 0.01343026,-0.00203095,-0.00076427,-0.00061788,0.00025786,0.00014524,- 0.00013257,0.00009558,-0.00000989,0.00010192,0.00601596,-0.00030606,0. 00158036,-0.00019718,0.00008652,0.00003933,0.00001735,-0.00015538,-0.0 0006164,-0.10652522,0.08895831,0.01260570,-0.00089386,-0.00031379,0.00 051449,-0.00001423,-0.00006246,-0.00001587,-0.00003984,-0.00000618,0.0 0004206,0.00004148,-0.00015214,0.00019877,0.13182279,0.00040305,-0.000 47467,0.00004148,-0.00022395,0.00007927,0.00016840,0.00008575,0.000660 81,0.00009783,-0.00121296,-0.00022513,0.00113085,0.00129896,-0.0007014 8,0.00064849,0.00951935,0.00154634,-0.00363813,-0.00072265,0.00065363, -0.00031029,0.00002585,-0.00059397,-0.00071943,0.00025392,0.00134120,- 0.00014484,0.01066234,-0.02259974,0.00233325,-0.00005774,-0.00012609,- 0.00003509,-0.00003261,-0.00010942,0.00006024,0.09078464,-0.15092867,- 0.02212178,-0.00034361,-0.00090871,0.00030821,0.00006256,0.00007697,-0 .00000325,0.00007472,-0.00001274,0.00002877,0.00025322,0.00022292,-0.0 0011604,-0.11088157,0.17182046,-0.00005270,-0.00046357,0.00056569,-0.0 0009311,-0.00000672,-0.00000734,0.00126140,0.00041656,0.00018048,-0.00 074428,0.00000126,0.00022683,0.00421822,0.00172829,0.00503408,0.018282 43,-0.01128038,-0.00096727,-0.00061879,-0.00065578,-0.00290067,-0.0002 0374,-0.00017052,-0.00019942,0.00012801,0.00032030,0.00014913,-0.00126 458,0.00840458,0.00726187,-0.00034711,-0.00001061,-0.00017352,-0.00007 223,-0.00012575,-0.00005066,0.01158089,-0.02113178,-0.04311300,0.00032 972,0.00025691,-0.00038279,-0.00004632,0.00000675,-0.00001651,0.000028 33,0.00000577,0.00000318,0.00014777,0.00008916,0.00023976,-0.03240797, 0.02233066,0.03385352,-0.00044203,-0.00039528,-0.00015044,0.00050394,0 .00003666,0.00001021,0.00044950,0.00031486,0.00041958,-0.00070569,-0.0 0070886,0.00096474,0.00020219,-0.00052374,-0.00075624,-0.00106574,0.00 067934,-0.00160324,-0.01896954,0.01594677,0.01362320,0.00248200,0.0011 7142,0.00234766,-0.00005944,0.00167763,0.00030434,0.00013110,0.0003435 2,0.00004684,0.00002309,0.00007176,0.00004660,-0.00000553,0.00005422,- 0.00010029,-0.00028595,-0.00011892,0.00012985,-0.16997377,0.02188880,0 .08157558,0.00006794,-0.00003221,0.00002481,-0.00021621,0.00007367,0.0 0004616,-0.00851880,-0.00363718,0.01229632,0.00053230,0.00005040,-0.00 012633,0.19585053,0.00031701,-0.00018256,0.00001084,-0.00009649,0.0000 1077,0.00007734,0.00000773,0.00024892,0.00014597,-0.00047861,-0.000227 48,0.00056803,0.00034435,-0.00017435,-0.00057480,0.00028906,-0.0011830 8,-0.00057933,0.02877261,-0.01150389,-0.01517486,0.00177502,-0.0022158 6,0.00037837,0.00038682,0.00080308,-0.00017000,-0.00005930,0.00004330, 0.00008160,0.00001343,-0.00003615,0.00000275,-0.00005238,0.00004212,0. 00001039,0.00008255,-0.00157807,0.00022716,0.02033434,-0.03745211,-0.0 1425661,-0.00005306,-0.00001487,0.00006857,-0.00008979,-0.00004283,-0. 00009367,-0.01408513,0.00097149,0.01108988,-0.00051510,0.00027872,0.00 028504,-0.03689281,0.05221258,0.00077079,-0.00022424,0.00072571,-0.000 42539,-0.00005979,0.00015213,0.00032689,0.00026069,-0.00019355,-0.0000 4200,-0.00010409,0.00019855,0.00010806,0.00013260,0.00001050,-0.001730 79,-0.00090100,-0.00215277,0.01045247,-0.00732019,0.00035265,0.0032899 7,0.00060619,0.00464367,-0.00039203,0.00060798,0.00046519,0.00011832,- 0.00013313,0.00028752,0.00001198,-0.00000508,0.00000872,-0.00009089,-0 .00003068,-0.00001332,0.00011026,0.00025661,-0.00016940,0.08242545,-0. 01529666,-0.09243636,-0.00000188,0.00006821,-0.00005194,-0.00033000,0. 00013147,-0.00027572,0.01458942,0.00416800,-0.00224554,-0.00009136,-0. 00005971,0.00029701,-0.10909954,0.01790319,0.09039725||0.00001174,0.00 002014,0.00000500,-0.00000790,0.00000073,-0.00001111,-0.00001240,-0.00 002953,0.00000277,0.00001327,0.00000690,-0.00001590,-0.00001881,-0.000 00413,0.00000976,-0.00000376,0.00000366,0.00000439,-0.00000590,0.00000 304,0.00000779,0.00000390,0.00001923,-0.00000596,0.00000809,-0.0000253 0,-0.00000009,0.00000040,0.00000023,0.00000009,0.00000748,0.00000162,0 .00000152,0.00000300,0.00000180,0.00000473,0.00000026,0.00000283,-0.00 000116,0.00000182,-0.00000216,-0.00000025,0.00000179,0.00000336,0.0000 0036,-0.00000255,-0.00000174,-0.00000153,0.00000027,0.00000030,0.00000 031,-0.00000004,-0.00000055,-0.00000037,-0.00000067,-0.00000040,-0.000 00035|||@ OLD AGE AND TREACHERY WILL ALWAYS PREVAIL OVER YOUTH AND SKILL. 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 Thu Nov 30 15:21:41 2017.