Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6052. 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 14-Dec-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\DA TS exo\pm6.chk Default route: MaxDisk=10GB -------------------------------------------------------------------- # opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------------------- 1/5=1,10=4,14=-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=4,14=-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=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.10256 0.51282 0. C -3.2472 0.17297 -0.6801 C -3.45887 -1.17248 -1.19549 C -2.51967 -2.15801 -0.99654 H -4.0593 2.19941 -0.65198 H -1.505 -0.20327 0.54703 C -4.22264 1.19672 -1.04492 C -4.60233 -1.40574 -2.06643 H -2.54709 -3.094 -1.5429 C -5.484 -0.41984 -2.36125 C -5.28681 0.91319 -1.83393 H -4.72713 -2.41364 -2.46305 H -6.34857 -0.5942 -2.99741 H -6.01914 1.67615 -2.09792 S -0.66585 0.09574 -1.87667 O -0.92712 1.15812 -2.78778 O -0.97015 -1.32633 -1.95531 H -1.81869 -2.15848 -0.1675 H -1.90323 1.53298 0.2963 Add virtual bond connecting atoms O17 and C4 Dist= 3.79D+00. Add virtual bond connecting atoms O17 and H18 Dist= 4.06D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3741 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.0813 calculate D2E/DX2 analytically ! ! R3 R(1,19) 1.0809 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4563 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.4604 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3758 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.4562 calculate D2E/DX2 analytically ! ! R8 R(4,9) 1.0841 calculate D2E/DX2 analytically ! ! R9 R(4,17) 2.003 calculate D2E/DX2 analytically ! ! R10 R(4,18) 1.0857 calculate D2E/DX2 analytically ! ! R11 R(5,7) 1.0892 calculate D2E/DX2 analytically ! ! R12 R(7,11) 1.3548 calculate D2E/DX2 analytically ! ! R13 R(8,10) 1.3551 calculate D2E/DX2 analytically ! ! R14 R(8,12) 1.0903 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.447 calculate D2E/DX2 analytically ! ! R16 R(10,13) 1.0875 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.09 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4237 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4564 calculate D2E/DX2 analytically ! ! R20 R(17,18) 2.1468 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 123.1587 calculate D2E/DX2 analytically ! ! A2 A(2,1,19) 121.5158 calculate D2E/DX2 analytically ! ! A3 A(6,1,19) 112.611 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.651 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 120.4411 calculate D2E/DX2 analytically ! ! A6 A(3,2,7) 117.5286 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.7576 calculate D2E/DX2 analytically ! ! A8 A(2,3,8) 118.282 calculate D2E/DX2 analytically ! ! A9 A(4,3,8) 120.5164 calculate D2E/DX2 analytically ! ! A10 A(3,4,9) 121.8902 calculate D2E/DX2 analytically ! ! A11 A(3,4,17) 99.2912 calculate D2E/DX2 analytically ! ! A12 A(3,4,18) 123.4691 calculate D2E/DX2 analytically ! ! A13 A(9,4,17) 97.8638 calculate D2E/DX2 analytically ! ! A14 A(9,4,18) 113.6273 calculate D2E/DX2 analytically ! ! A15 A(2,7,5) 117.0678 calculate D2E/DX2 analytically ! ! A16 A(2,7,11) 121.5636 calculate D2E/DX2 analytically ! ! A17 A(5,7,11) 121.3683 calculate D2E/DX2 analytically ! ! A18 A(3,8,10) 121.6344 calculate D2E/DX2 analytically ! ! A19 A(3,8,12) 117.0993 calculate D2E/DX2 analytically ! ! A20 A(10,8,12) 121.262 calculate D2E/DX2 analytically ! ! A21 A(8,10,11) 120.1513 calculate D2E/DX2 analytically ! ! A22 A(8,10,13) 121.8637 calculate D2E/DX2 analytically ! ! A23 A(11,10,13) 117.9839 calculate D2E/DX2 analytically ! ! A24 A(7,11,10) 120.802 calculate D2E/DX2 analytically ! ! A25 A(7,11,14) 121.487 calculate D2E/DX2 analytically ! ! A26 A(10,11,14) 117.7104 calculate D2E/DX2 analytically ! ! A27 A(16,15,17) 130.9732 calculate D2E/DX2 analytically ! ! A28 A(4,17,15) 122.7675 calculate D2E/DX2 analytically ! ! A29 A(15,17,18) 114.5892 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -26.1822 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) 161.0624 calculate D2E/DX2 analytically ! ! D3 D(19,1,2,3) 173.8758 calculate D2E/DX2 analytically ! ! D4 D(19,1,2,7) 1.1204 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) 1.044 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,8) -171.348 calculate D2E/DX2 analytically ! ! D7 D(7,2,3,4) 174.0016 calculate D2E/DX2 analytically ! ! D8 D(7,2,3,8) 1.6096 calculate D2E/DX2 analytically ! ! D9 D(1,2,7,5) -7.1983 calculate D2E/DX2 analytically ! ! D10 D(1,2,7,11) 172.9945 calculate D2E/DX2 analytically ! ! D11 D(3,2,7,5) 179.7547 calculate D2E/DX2 analytically ! ! D12 D(3,2,7,11) -0.0525 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,9) -166.5193 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,17) -61.1479 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,18) 25.7365 calculate D2E/DX2 analytically ! ! D16 D(8,3,4,9) 5.7025 calculate D2E/DX2 analytically ! ! D17 D(8,3,4,17) 111.074 calculate D2E/DX2 analytically ! ! D18 D(8,3,4,18) -162.0417 calculate D2E/DX2 analytically ! ! D19 D(2,3,8,10) -2.3651 calculate D2E/DX2 analytically ! ! D20 D(2,3,8,12) 178.3817 calculate D2E/DX2 analytically ! ! D21 D(4,3,8,10) -174.7761 calculate D2E/DX2 analytically ! ! D22 D(4,3,8,12) 5.9707 calculate D2E/DX2 analytically ! ! D23 D(3,4,17,15) 39.9278 calculate D2E/DX2 analytically ! ! D24 D(9,4,17,15) 164.1909 calculate D2E/DX2 analytically ! ! D25 D(2,7,11,10) -0.8813 calculate D2E/DX2 analytically ! ! D26 D(2,7,11,14) 179.4265 calculate D2E/DX2 analytically ! ! D27 D(5,7,11,10) 179.3198 calculate D2E/DX2 analytically ! ! D28 D(5,7,11,14) -0.3725 calculate D2E/DX2 analytically ! ! D29 D(3,8,10,11) 1.4783 calculate D2E/DX2 analytically ! ! D30 D(3,8,10,13) -178.9312 calculate D2E/DX2 analytically ! ! D31 D(12,8,10,11) -179.2994 calculate D2E/DX2 analytically ! ! D32 D(12,8,10,13) 0.2911 calculate D2E/DX2 analytically ! ! D33 D(8,10,11,7) 0.1764 calculate D2E/DX2 analytically ! ! D34 D(8,10,11,14) 179.8799 calculate D2E/DX2 analytically ! ! D35 D(13,10,11,7) -179.4298 calculate D2E/DX2 analytically ! ! D36 D(13,10,11,14) 0.2738 calculate D2E/DX2 analytically ! ! D37 D(16,15,17,4) -100.831 calculate D2E/DX2 analytically ! ! D38 D(16,15,17,18) -133.9856 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 97 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.102564 0.512821 0.000000 2 6 0 -3.247203 0.172970 -0.680099 3 6 0 -3.458874 -1.172483 -1.195488 4 6 0 -2.519673 -2.158006 -0.996543 5 1 0 -4.059300 2.199409 -0.651983 6 1 0 -1.504997 -0.203274 0.547032 7 6 0 -4.222635 1.196723 -1.044917 8 6 0 -4.602327 -1.405736 -2.066434 9 1 0 -2.547091 -3.094004 -1.542903 10 6 0 -5.484004 -0.419839 -2.361248 11 6 0 -5.286813 0.913186 -1.833934 12 1 0 -4.727128 -2.413636 -2.463050 13 1 0 -6.348572 -0.594198 -2.997412 14 1 0 -6.019140 1.676146 -2.097923 15 16 0 -0.665846 0.095741 -1.876669 16 8 0 -0.927116 1.158116 -2.787777 17 8 0 -0.970154 -1.326327 -1.955311 18 1 0 -1.818693 -2.158481 -0.167497 19 1 0 -1.903227 1.532976 0.296298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374129 0.000000 3 C 2.471643 1.456253 0.000000 4 C 2.881041 2.462293 1.375839 0.000000 5 H 2.664297 2.183288 3.467790 4.634246 0.000000 6 H 1.081260 2.163953 2.791662 2.689455 3.706074 7 C 2.460544 1.460353 2.493820 3.762529 1.089245 8 C 3.768266 2.500120 1.456173 2.459273 3.910578 9 H 3.948081 3.450755 2.155061 1.084137 5.576803 10 C 4.228414 2.860238 2.454918 3.697418 3.436834 11 C 3.696356 2.457491 2.845872 4.217880 2.134986 12 H 4.638869 3.472697 2.180744 2.662489 5.000614 13 H 5.313996 3.946768 3.454229 4.594501 4.306512 14 H 4.592839 3.457369 3.934976 5.306602 2.491088 15 S 2.400000 2.846252 3.142197 3.048060 4.176219 16 O 3.093507 3.285669 3.791685 4.091628 3.931473 17 O 2.913427 3.009819 2.606670 2.002982 4.865419 18 H 2.691559 2.781918 2.172361 1.085675 4.924048 19 H 1.080853 2.146914 3.459042 3.959140 2.447860 6 7 8 9 10 6 H 0.000000 7 C 3.446716 0.000000 8 C 4.227242 2.821428 0.000000 9 H 3.716195 4.633117 2.710780 0.000000 10 C 4.933304 2.436607 1.355088 4.055404 0.000000 11 C 4.606258 1.354775 2.428987 4.862957 1.447031 12 H 4.932385 3.911561 1.090294 2.462140 2.135053 13 H 6.014659 3.396946 2.138851 4.776598 1.087467 14 H 5.559271 2.136843 3.392101 5.926002 2.179189 15 S 2.582230 3.815065 4.217384 3.718193 4.869834 16 O 3.648052 3.728203 4.538816 4.717473 4.841188 17 O 2.794463 4.215831 3.634740 2.404473 4.621834 18 H 2.105182 4.219739 3.452710 1.815904 4.611933 19 H 1.798894 2.700292 4.637205 5.020574 4.868059 11 12 13 14 15 11 C 0.000000 12 H 3.431731 0.000000 13 H 2.180188 2.494991 0.000000 14 H 1.090000 4.304524 2.464157 0.000000 15 S 4.692907 4.809868 5.833134 5.586089 0.000000 16 O 4.469537 5.225223 5.701468 5.164587 1.423735 17 O 4.864534 3.943969 5.527148 5.876006 1.456388 18 H 4.923414 3.713982 5.565537 6.006219 3.054806 19 H 4.046070 5.582487 5.927435 4.763773 2.884188 16 17 18 19 16 O 0.000000 17 O 2.620555 0.000000 18 H 4.319791 2.146806 0.000000 19 H 3.256506 3.757124 3.721439 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.628168 -0.706356 1.569555 2 6 0 0.516471 -0.366505 0.889456 3 6 0 0.728142 0.978948 0.374067 4 6 0 -0.211059 1.964471 0.573012 5 1 0 1.328568 -2.392944 0.917572 6 1 0 -1.225735 0.009739 2.116587 7 6 0 1.491903 -1.390258 0.524638 8 6 0 1.871595 1.212201 -0.496879 9 1 0 -0.183641 2.900469 0.026652 10 6 0 2.753272 0.226304 -0.791693 11 6 0 2.556081 -1.106721 -0.264379 12 1 0 1.996396 2.220101 -0.893495 13 1 0 3.617840 0.400663 -1.427857 14 1 0 3.288408 -1.869681 -0.528368 15 16 0 -2.064886 -0.289276 -0.307114 16 8 0 -1.803616 -1.351651 -1.218222 17 8 0 -1.760578 1.132792 -0.385756 18 1 0 -0.912039 1.964946 1.402058 19 1 0 -0.827505 -1.726511 1.865853 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6533127 0.8075512 0.6943591 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1915016160 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) = -0.503680959889E-02 A.U. after 22 cycles NFock= 21 Conv=0.87D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=9.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.21D-04 Max=5.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.01D-05 Max=7.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.02D-05 Max=3.18D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.83D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.34D-06 Max=2.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.23D-07 Max=5.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.38D-07 Max=1.44D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=2.94D-08 Max=3.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.79D-09 Max=5.18D-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 -- -1.16903 -1.09744 -1.08415 -1.01336 -0.98682 Alpha occ. eigenvalues -- -0.90051 -0.84436 -0.77141 -0.75014 -0.71334 Alpha occ. eigenvalues -- -0.63113 -0.60887 -0.58889 -0.56816 -0.54581 Alpha occ. eigenvalues -- -0.53563 -0.52466 -0.51726 -0.50977 -0.49444 Alpha occ. eigenvalues -- -0.47794 -0.45351 -0.44413 -0.43187 -0.42723 Alpha occ. eigenvalues -- -0.39692 -0.37463 -0.34294 -0.30791 Alpha virt. eigenvalues -- -0.03037 -0.01389 0.01952 0.03312 0.04585 Alpha virt. eigenvalues -- 0.09472 0.10290 0.14422 0.14599 0.16280 Alpha virt. eigenvalues -- 0.17241 0.18422 0.18881 0.19558 0.20830 Alpha virt. eigenvalues -- 0.20993 0.21222 0.21599 0.21703 0.22551 Alpha virt. eigenvalues -- 0.22792 0.22938 0.23668 0.27962 0.28939 Alpha virt. eigenvalues -- 0.29490 0.30113 0.33111 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.536713 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.802389 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.170801 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.071842 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.839388 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829940 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.245982 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.070621 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.854171 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.216497 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.057466 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858808 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.846991 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.858788 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.819446 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.607549 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.631250 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853226 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.828131 Mulliken charges: 1 1 C -0.536713 2 C 0.197611 3 C -0.170801 4 C -0.071842 5 H 0.160612 6 H 0.170060 7 C -0.245982 8 C -0.070621 9 H 0.145829 10 C -0.216497 11 C -0.057466 12 H 0.141192 13 H 0.153009 14 H 0.141212 15 S 1.180554 16 O -0.607549 17 O -0.631250 18 H 0.146774 19 H 0.171869 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.194784 2 C 0.197611 3 C -0.170801 4 C 0.220761 7 C -0.085370 8 C 0.070571 10 C -0.063489 11 C 0.083746 15 S 1.180554 16 O -0.607549 17 O -0.631250 APT charges: 1 1 C -0.536713 2 C 0.197611 3 C -0.170801 4 C -0.071842 5 H 0.160612 6 H 0.170060 7 C -0.245982 8 C -0.070621 9 H 0.145829 10 C -0.216497 11 C -0.057466 12 H 0.141192 13 H 0.153009 14 H 0.141212 15 S 1.180554 16 O -0.607549 17 O -0.631250 18 H 0.146774 19 H 0.171869 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.194784 2 C 0.197611 3 C -0.170801 4 C 0.220761 7 C -0.085370 8 C 0.070571 10 C -0.063489 11 C 0.083746 15 S 1.180554 16 O -0.607549 17 O -0.631250 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0035 Y= 1.5056 Z= 2.2667 Tot= 2.7211 N-N= 3.411915016160D+02 E-N=-6.109690147639D+02 KE=-3.439956046116D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 100.334 -4.481 122.608 -18.205 2.129 54.228 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003402124 -0.000959511 -0.004423215 2 6 -0.000050603 0.000018317 -0.000018040 3 6 -0.000013509 0.000003665 0.000006111 4 6 0.000378337 0.000163793 -0.000248162 5 1 0.000001796 0.000000324 0.000002307 6 1 -0.000000350 -0.000008253 0.000007941 7 6 0.000025674 -0.000010817 0.000020946 8 6 0.000013070 -0.000005737 -0.000002038 9 1 -0.000008859 0.000002895 0.000005106 10 6 0.000007168 0.000021687 0.000012027 11 6 -0.000011731 -0.000026927 -0.000018506 12 1 0.000003800 0.000002310 0.000000068 13 1 0.000001499 -0.000003165 0.000004465 14 1 0.000003874 0.000000639 0.000000362 15 16 -0.003384303 0.000924366 0.004423674 16 8 -0.000003033 -0.000011394 0.000009557 17 8 -0.000371668 -0.000135331 0.000235516 18 1 0.000004160 0.000031782 -0.000012320 19 1 0.000002554 -0.000008642 -0.000005800 ------------------------------------------------------------------- Cartesian Forces: Max 0.004423674 RMS 0.001062840 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012653797 RMS 0.002791214 Search for a saddle point. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07624 0.00683 0.00833 0.00898 0.01109 Eigenvalues --- 0.01648 0.01662 0.01983 0.02262 0.02310 Eigenvalues --- 0.02476 0.02703 0.02906 0.03043 0.03306 Eigenvalues --- 0.03694 0.06387 0.07558 0.07895 0.08563 Eigenvalues --- 0.09461 0.10295 0.10802 0.10942 0.11158 Eigenvalues --- 0.11260 0.13783 0.14834 0.14986 0.16490 Eigenvalues --- 0.19201 0.20854 0.24401 0.26263 0.26366 Eigenvalues --- 0.26795 0.27169 0.27482 0.27948 0.28063 Eigenvalues --- 0.29648 0.40507 0.41368 0.43044 0.46012 Eigenvalues --- 0.48825 0.57159 0.63837 0.66602 0.70487 Eigenvalues --- 0.80712 Eigenvectors required to have negative eigenvalues: R9 D1 D15 D18 D2 1 -0.65626 -0.29260 0.28223 0.23887 -0.22405 R19 R20 R1 A27 R6 1 0.20216 -0.16533 0.16134 -0.13892 0.13495 RFO step: Lambda0=1.453052239D-03 Lambda=-2.28295048D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03960121 RMS(Int)= 0.00077064 Iteration 2 RMS(Cart)= 0.00118897 RMS(Int)= 0.00025482 Iteration 3 RMS(Cart)= 0.00000165 RMS(Int)= 0.00025481 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025481 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59673 0.00041 0.00000 0.00072 0.00072 2.59745 R2 2.04328 0.00001 0.00000 0.00484 0.00484 2.04812 R3 2.04252 -0.00001 0.00000 0.00341 0.00341 2.04593 R4 2.75192 -0.00257 0.00000 0.00774 0.00775 2.75967 R5 2.75967 -0.00027 0.00000 0.00054 0.00054 2.76021 R6 2.59996 -0.00237 0.00000 -0.01512 -0.01512 2.58483 R7 2.75177 -0.00035 0.00000 0.00726 0.00726 2.75903 R8 2.04872 0.00000 0.00000 -0.00215 -0.00215 2.04658 R9 3.78509 -0.00394 0.00000 0.18652 0.18651 3.97160 R10 2.05163 -0.00014 0.00000 -0.00289 -0.00268 2.04894 R11 2.05837 0.00000 0.00000 0.00071 0.00071 2.05909 R12 2.56015 0.00034 0.00000 -0.00152 -0.00152 2.55864 R13 2.56074 0.00027 0.00000 -0.00309 -0.00309 2.55765 R14 2.06036 0.00000 0.00000 0.00016 0.00016 2.06052 R15 2.73449 0.00058 0.00000 0.00315 0.00315 2.73764 R16 2.05501 0.00000 0.00000 0.00072 0.00072 2.05574 R17 2.05980 0.00000 0.00000 0.00022 0.00022 2.06002 R18 2.69047 -0.00001 0.00000 0.00444 0.00444 2.69491 R19 2.75217 0.00042 0.00000 -0.00943 -0.00943 2.74275 R20 4.05688 -0.00076 0.00000 0.02388 0.02379 4.08067 A1 2.14953 -0.00001 0.00000 -0.00619 -0.00640 2.14312 A2 2.12085 0.00001 0.00000 -0.00279 -0.00300 2.11786 A3 1.96543 0.00000 0.00000 -0.00181 -0.00203 1.96340 A4 2.12321 -0.00333 0.00000 -0.00083 -0.00083 2.12238 A5 2.10209 0.00258 0.00000 -0.00045 -0.00045 2.10164 A6 2.05126 0.00054 0.00000 0.00086 0.00086 2.05212 A7 2.10762 -0.00634 0.00000 0.00565 0.00564 2.11326 A8 2.06441 0.00105 0.00000 -0.00394 -0.00394 2.06047 A9 2.10341 0.00511 0.00000 -0.00103 -0.00104 2.10237 A10 2.12739 0.00089 0.00000 0.00581 0.00525 2.13264 A11 1.73296 -0.01265 0.00000 -0.03220 -0.03206 1.70090 A12 2.15494 0.00138 0.00000 0.01217 0.01085 2.16579 A13 1.70805 0.00942 0.00000 0.03516 0.03529 1.74333 A14 1.98317 -0.00169 0.00000 -0.00396 -0.00492 1.97825 A15 2.04322 0.00037 0.00000 -0.00066 -0.00066 2.04256 A16 2.12169 -0.00076 0.00000 0.00082 0.00082 2.12250 A17 2.11828 0.00039 0.00000 -0.00015 -0.00015 2.11812 A18 2.12292 -0.00095 0.00000 0.00103 0.00103 2.12395 A19 2.04377 0.00047 0.00000 -0.00261 -0.00261 2.04115 A20 2.11642 0.00048 0.00000 0.00160 0.00160 2.11802 A21 2.09704 0.00001 0.00000 0.00124 0.00124 2.09828 A22 2.12692 -0.00001 0.00000 0.00047 0.00047 2.12740 A23 2.05921 0.00000 0.00000 -0.00172 -0.00172 2.05749 A24 2.10839 0.00006 0.00000 0.00012 0.00011 2.10850 A25 2.12035 -0.00003 0.00000 0.00073 0.00073 2.12108 A26 2.05443 -0.00003 0.00000 -0.00085 -0.00085 2.05359 A27 2.28591 -0.00001 0.00000 -0.00898 -0.00898 2.27693 A28 2.14270 -0.00922 0.00000 -0.02146 -0.02218 2.12052 A29 1.99996 -0.00671 0.00000 -0.01003 -0.00906 1.99089 D1 -0.45696 -0.00096 0.00000 -0.01779 -0.01776 -0.47472 D2 2.81107 0.00095 0.00000 -0.01383 -0.01380 2.79727 D3 3.03470 -0.00096 0.00000 0.02120 0.02116 3.05587 D4 0.01955 0.00095 0.00000 0.02516 0.02512 0.04468 D5 0.01822 0.00200 0.00000 0.00592 0.00592 0.02414 D6 -2.99059 0.00315 0.00000 0.00026 0.00026 -2.99032 D7 3.03690 0.00030 0.00000 0.00198 0.00199 3.03889 D8 0.02809 0.00145 0.00000 -0.00368 -0.00367 0.02442 D9 -0.12563 -0.00192 0.00000 -0.00062 -0.00062 -0.12625 D10 3.01932 -0.00248 0.00000 -0.00244 -0.00243 3.01689 D11 3.13731 0.00019 0.00000 0.00330 0.00330 3.14061 D12 -0.00092 -0.00037 0.00000 0.00148 0.00148 0.00057 D13 -2.90631 0.00474 0.00000 0.01305 0.01310 -2.89321 D14 -1.06723 0.00786 0.00000 0.03591 0.03587 -1.03136 D15 0.44919 0.00149 0.00000 -0.07027 -0.07029 0.37889 D16 0.09953 0.00323 0.00000 0.01863 0.01869 0.11822 D17 1.93861 0.00634 0.00000 0.04149 0.04147 1.98007 D18 -2.82816 -0.00003 0.00000 -0.06468 -0.06470 -2.89286 D19 -0.04128 -0.00160 0.00000 0.00398 0.00398 -0.03730 D20 3.11335 -0.00104 0.00000 0.00236 0.00235 3.11570 D21 -3.05042 0.00045 0.00000 -0.00219 -0.00218 -3.05260 D22 0.10421 0.00101 0.00000 -0.00381 -0.00380 0.10041 D23 0.69687 -0.00009 0.00000 -0.00237 -0.00164 0.69523 D24 2.86567 0.00006 0.00000 0.00503 0.00466 2.87033 D25 -0.01538 -0.00061 0.00000 0.00056 0.00056 -0.01482 D26 3.13158 0.00013 0.00000 0.00074 0.00074 3.13232 D27 3.12972 -0.00119 0.00000 -0.00134 -0.00133 3.12839 D28 -0.00650 -0.00046 0.00000 -0.00115 -0.00115 -0.00765 D29 0.02580 0.00063 0.00000 -0.00186 -0.00186 0.02394 D30 -3.12294 0.00052 0.00000 -0.00236 -0.00236 -3.12530 D31 -3.12937 0.00004 0.00000 -0.00020 -0.00020 -3.12956 D32 0.00508 -0.00007 0.00000 -0.00070 -0.00070 0.00438 D33 0.00308 0.00048 0.00000 -0.00041 -0.00041 0.00267 D34 3.13950 -0.00023 0.00000 -0.00058 -0.00058 3.13892 D35 -3.13164 0.00059 0.00000 0.00007 0.00006 -3.13158 D36 0.00478 -0.00012 0.00000 -0.00011 -0.00011 0.00467 D37 -1.75983 -0.00080 0.00000 -0.02035 -0.02076 -1.78059 D38 -2.33849 0.00081 0.00000 -0.00696 -0.00655 -2.34504 Item Value Threshold Converged? Maximum Force 0.012654 0.000450 NO RMS Force 0.002791 0.000300 NO Maximum Displacement 0.137311 0.001800 NO RMS Displacement 0.040382 0.001200 NO Predicted change in Energy=-4.416050D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.084912 0.496973 -0.025980 2 6 0 -3.238577 0.161045 -0.693427 3 6 0 -3.468306 -1.192551 -1.191054 4 6 0 -2.550805 -2.185874 -0.984952 5 1 0 -4.023488 2.198502 -0.691253 6 1 0 -1.502786 -0.222115 0.538561 7 6 0 -4.202989 1.192032 -1.068181 8 6 0 -4.624660 -1.420350 -2.052795 9 1 0 -2.584334 -3.123560 -1.525796 10 6 0 -5.492509 -0.426883 -2.355600 11 6 0 -5.274202 0.912121 -1.847535 12 1 0 -4.765019 -2.432149 -2.434231 13 1 0 -6.363302 -0.596501 -2.985175 14 1 0 -5.997795 1.680796 -2.119397 15 16 0 -0.676740 0.156915 -1.827678 16 8 0 -0.948159 1.230777 -2.725939 17 8 0 -0.930300 -1.266279 -1.957249 18 1 0 -1.802747 -2.168965 -0.200267 19 1 0 -1.883731 1.518162 0.272091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374509 0.000000 3 C 2.475008 1.460353 0.000000 4 C 2.886927 2.462934 1.367836 0.000000 5 H 2.663806 2.183420 3.472358 4.634415 0.000000 6 H 1.083820 2.162771 2.792236 2.697366 3.704831 7 C 2.460800 1.460639 2.498218 3.761234 1.089623 8 C 3.772853 2.503980 1.460015 2.455033 3.912965 9 H 3.950586 3.451015 2.149943 1.083002 5.576018 10 C 4.229935 2.861588 2.457603 3.691387 3.438127 11 C 3.696211 2.457611 2.849890 4.214085 2.134491 12 H 4.643533 3.476360 2.182557 2.657781 5.003076 13 H 5.315744 3.948404 3.457622 4.589349 4.306838 14 H 4.592873 3.457791 3.939068 5.302814 2.491085 15 S 2.311862 2.801705 3.165311 3.116242 4.081699 16 O 3.020009 3.243677 3.818315 4.156081 3.812360 17 O 2.858669 2.993767 2.652162 2.101678 4.814069 18 H 2.686488 2.780964 2.170053 1.084255 4.924178 19 H 1.082657 2.146997 3.464049 3.968000 2.443247 6 7 8 9 10 6 H 0.000000 7 C 3.445654 0.000000 8 C 4.230483 2.823439 0.000000 9 H 3.721519 4.631824 2.709536 0.000000 10 C 4.933152 2.437457 1.353450 4.051929 0.000000 11 C 4.604729 1.353972 2.429909 4.860621 1.448696 12 H 4.935981 3.913650 1.090382 2.461441 2.134600 13 H 6.015106 3.397156 2.137975 4.774559 1.087849 14 H 5.557960 2.136650 3.392203 5.923337 2.180233 15 S 2.534779 3.752697 4.257290 3.806779 4.879667 16 O 3.616002 3.652886 4.582385 4.803922 4.851402 17 O 2.765336 4.188583 3.698805 2.524177 4.655858 18 H 2.103822 4.220277 3.457670 1.810845 4.614613 19 H 1.801302 2.698453 4.642481 5.026811 4.869418 11 12 13 14 15 11 C 0.000000 12 H 3.433311 0.000000 13 H 2.180895 2.495526 0.000000 14 H 1.090118 4.305249 2.463584 0.000000 15 S 4.659119 4.877006 5.851873 5.542648 0.000000 16 O 4.425808 5.298164 5.721007 5.105803 1.426086 17 O 4.860756 4.036314 5.569806 5.864388 1.451400 18 H 4.925199 3.719532 5.570190 6.008506 3.053862 19 H 4.044180 5.588466 5.928586 4.761427 2.778282 16 17 18 19 16 O 0.000000 17 O 2.612756 0.000000 18 H 4.320600 2.159395 0.000000 19 H 3.153738 3.692167 3.718143 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.687652 -0.617053 1.539622 2 6 0 0.484545 -0.332872 0.880479 3 6 0 0.762110 1.000321 0.353048 4 6 0 -0.127320 2.025718 0.521714 5 1 0 1.206809 -2.392399 0.943780 6 1 0 -1.255055 0.133154 2.078054 7 6 0 1.421965 -1.401535 0.544815 8 6 0 1.936293 1.171520 -0.497617 9 1 0 -0.057963 2.948163 -0.041472 10 6 0 2.777387 0.145061 -0.763645 11 6 0 2.511544 -1.173635 -0.225977 12 1 0 2.112552 2.168779 -0.901771 13 1 0 3.661288 0.272542 -1.384840 14 1 0 3.214909 -1.970349 -0.468634 15 16 0 -2.060583 -0.279764 -0.289588 16 8 0 -1.810081 -1.383432 -1.157279 17 8 0 -1.761995 1.131448 -0.450484 18 1 0 -0.885968 2.051000 1.295938 19 1 0 -0.923873 -1.623940 1.859815 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6589772 0.8136674 0.6903648 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2499718392 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\DA TS exo\pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999796 0.016787 0.003712 0.010626 Ang= 2.32 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) = -0.539244186535E-02 A.U. after 16 cycles NFock= 15 Conv=0.48D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000804415 0.000100880 -0.000043035 2 6 -0.001104466 -0.000330618 -0.000278300 3 6 -0.000995358 0.001129779 -0.000240803 4 6 0.001449168 -0.000148404 -0.000518773 5 1 0.000002603 0.000004849 -0.000013373 6 1 -0.000206501 -0.000074748 0.000413147 7 6 0.000247588 -0.000132086 0.000209725 8 6 0.000268063 -0.000112456 0.000303715 9 1 -0.000231968 -0.000361213 0.000153469 10 6 -0.000111336 0.000310423 0.000011445 11 6 -0.000151407 -0.000212875 -0.000165210 12 1 -0.000002442 0.000004701 -0.000001611 13 1 0.000012912 0.000000626 -0.000003513 14 1 0.000004309 0.000003483 0.000000696 15 16 0.000582410 0.000794389 -0.000162037 16 8 -0.000046032 0.000146354 -0.000187221 17 8 -0.000268583 -0.001271295 -0.000094087 18 1 -0.000049781 0.000008840 0.000271528 19 1 -0.000203590 0.000139371 0.000344235 ------------------------------------------------------------------- Cartesian Forces: Max 0.001449168 RMS 0.000433693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001818466 RMS 0.000427340 Search for a saddle point. Step number 2 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.07952 0.00683 0.00833 0.00897 0.01109 Eigenvalues --- 0.01644 0.01676 0.01971 0.02275 0.02309 Eigenvalues --- 0.02634 0.02701 0.02880 0.03045 0.03274 Eigenvalues --- 0.03690 0.06378 0.07619 0.07896 0.08544 Eigenvalues --- 0.09465 0.10295 0.10802 0.10942 0.11158 Eigenvalues --- 0.11260 0.13781 0.14834 0.14990 0.16490 Eigenvalues --- 0.19223 0.21097 0.24417 0.26263 0.26364 Eigenvalues --- 0.26795 0.27162 0.27484 0.27953 0.28063 Eigenvalues --- 0.29641 0.40512 0.41399 0.43062 0.46010 Eigenvalues --- 0.48933 0.57368 0.63837 0.66603 0.70497 Eigenvalues --- 0.81105 Eigenvectors required to have negative eigenvalues: R9 D15 D1 D18 D2 1 0.66436 -0.28572 0.28312 -0.23886 0.21383 R19 R20 R1 A27 R6 1 -0.19865 0.16524 -0.15948 0.13470 -0.13147 RFO step: Lambda0=4.978869223D-07 Lambda=-4.34853724D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00591119 RMS(Int)= 0.00001628 Iteration 2 RMS(Cart)= 0.00002046 RMS(Int)= 0.00000406 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000406 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59745 0.00072 0.00000 -0.00005 -0.00005 2.59740 R2 2.04812 0.00015 0.00000 -0.00017 -0.00017 2.04795 R3 2.04593 0.00019 0.00000 0.00013 0.00013 2.04606 R4 2.75967 -0.00013 0.00000 -0.00057 -0.00057 2.75910 R5 2.76021 -0.00019 0.00000 -0.00031 -0.00031 2.75990 R6 2.58483 0.00149 0.00000 0.00181 0.00181 2.58665 R7 2.75903 -0.00022 0.00000 -0.00103 -0.00103 2.75800 R8 2.04658 0.00024 0.00000 0.00053 0.00053 2.04711 R9 3.97160 0.00020 0.00000 -0.00610 -0.00610 3.96549 R10 2.04894 0.00017 0.00000 0.00077 0.00077 2.04971 R11 2.05909 0.00000 0.00000 -0.00007 -0.00007 2.05902 R12 2.55864 0.00012 0.00000 0.00024 0.00024 2.55888 R13 2.55765 0.00015 0.00000 0.00042 0.00042 2.55807 R14 2.06052 0.00000 0.00000 -0.00003 -0.00003 2.06049 R15 2.73764 -0.00027 0.00000 -0.00030 -0.00030 2.73734 R16 2.05574 -0.00001 0.00000 -0.00009 -0.00009 2.05565 R17 2.06002 0.00000 0.00000 -0.00001 -0.00001 2.06001 R18 2.69491 0.00024 0.00000 -0.00034 -0.00034 2.69457 R19 2.74275 0.00098 0.00000 0.00159 0.00159 2.74434 R20 4.08067 0.00006 0.00000 0.00048 0.00049 4.08116 A1 2.14312 -0.00014 0.00000 -0.00021 -0.00021 2.14291 A2 2.11786 -0.00012 0.00000 -0.00032 -0.00033 2.11753 A3 1.96340 0.00004 0.00000 -0.00051 -0.00051 1.96289 A4 2.12238 0.00020 0.00000 -0.00063 -0.00063 2.12175 A5 2.10164 -0.00019 0.00000 0.00086 0.00086 2.10250 A6 2.05212 0.00002 0.00000 -0.00005 -0.00005 2.05207 A7 2.11326 0.00059 0.00000 -0.00119 -0.00120 2.11207 A8 2.06047 -0.00005 0.00000 0.00065 0.00065 2.06112 A9 2.10237 -0.00051 0.00000 0.00095 0.00095 2.10332 A10 2.13264 -0.00007 0.00000 0.00075 0.00073 2.13337 A11 1.70090 0.00182 0.00000 0.00462 0.00463 1.70553 A12 2.16579 -0.00028 0.00000 -0.00224 -0.00226 2.16353 A13 1.74333 -0.00115 0.00000 0.00183 0.00183 1.74516 A14 1.97825 0.00026 0.00000 0.00026 0.00025 1.97850 A15 2.04256 -0.00002 0.00000 0.00026 0.00026 2.04282 A16 2.12250 0.00005 0.00000 -0.00028 -0.00028 2.12222 A17 2.11812 -0.00003 0.00000 0.00002 0.00002 2.11814 A18 2.12395 0.00009 0.00000 -0.00034 -0.00034 2.12362 A19 2.04115 -0.00004 0.00000 0.00041 0.00041 2.04156 A20 2.11802 -0.00005 0.00000 -0.00006 -0.00006 2.11796 A21 2.09828 -0.00006 0.00000 -0.00006 -0.00006 2.09822 A22 2.12740 0.00003 0.00000 -0.00011 -0.00011 2.12729 A23 2.05749 0.00003 0.00000 0.00017 0.00017 2.05765 A24 2.10850 -0.00006 0.00000 0.00014 0.00014 2.10864 A25 2.12108 0.00002 0.00000 -0.00019 -0.00019 2.12090 A26 2.05359 0.00003 0.00000 0.00005 0.00005 2.05364 A27 2.27693 -0.00012 0.00000 -0.00033 -0.00033 2.27660 A28 2.12052 0.00101 0.00000 -0.00236 -0.00236 2.11816 A29 1.99089 0.00064 0.00000 -0.00476 -0.00475 1.98614 D1 -0.47472 -0.00023 0.00000 0.00159 0.00159 -0.47313 D2 2.79727 -0.00052 0.00000 -0.00010 -0.00010 2.79717 D3 3.05587 0.00048 0.00000 0.00501 0.00501 3.06088 D4 0.04468 0.00018 0.00000 0.00332 0.00332 0.04799 D5 0.02414 -0.00027 0.00000 -0.00091 -0.00091 0.02323 D6 -2.99032 -0.00050 0.00000 -0.00465 -0.00465 -2.99497 D7 3.03889 0.00000 0.00000 0.00080 0.00080 3.03969 D8 0.02442 -0.00023 0.00000 -0.00293 -0.00293 0.02149 D9 -0.12625 0.00028 0.00000 0.00356 0.00356 -0.12270 D10 3.01689 0.00036 0.00000 0.00339 0.00339 3.02028 D11 3.14061 -0.00001 0.00000 0.00197 0.00197 -3.14060 D12 0.00057 0.00006 0.00000 0.00181 0.00181 0.00237 D13 -2.89321 -0.00095 0.00000 -0.01289 -0.01289 -2.90610 D14 -1.03136 -0.00111 0.00000 -0.00717 -0.00717 -1.03853 D15 0.37889 -0.00001 0.00000 -0.00072 -0.00072 0.37817 D16 0.11822 -0.00068 0.00000 -0.00909 -0.00909 0.10913 D17 1.98007 -0.00084 0.00000 -0.00338 -0.00337 1.97670 D18 -2.89286 0.00026 0.00000 0.00308 0.00308 -2.88979 D19 -0.03730 0.00025 0.00000 0.00235 0.00235 -0.03495 D20 3.11570 0.00016 0.00000 0.00175 0.00175 3.11745 D21 -3.05260 -0.00006 0.00000 -0.00120 -0.00120 -3.05380 D22 0.10041 -0.00015 0.00000 -0.00180 -0.00180 0.09861 D23 0.69523 -0.00014 0.00000 0.00268 0.00268 0.69791 D24 2.87033 0.00002 0.00000 0.00538 0.00538 2.87571 D25 -0.01482 0.00009 0.00000 0.00009 0.00010 -0.01473 D26 3.13232 -0.00001 0.00000 -0.00004 -0.00004 3.13229 D27 3.12839 0.00017 0.00000 -0.00008 -0.00008 3.12831 D28 -0.00765 0.00006 0.00000 -0.00021 -0.00021 -0.00786 D29 0.02394 -0.00010 0.00000 -0.00047 -0.00047 0.02348 D30 -3.12530 -0.00009 0.00000 -0.00052 -0.00051 -3.12582 D31 -3.12956 0.00000 0.00000 0.00016 0.00016 -3.12940 D32 0.00438 0.00001 0.00000 0.00011 0.00011 0.00449 D33 0.00267 -0.00008 0.00000 -0.00081 -0.00081 0.00186 D34 3.13892 0.00003 0.00000 -0.00069 -0.00069 3.13823 D35 -3.13158 -0.00009 0.00000 -0.00076 -0.00076 -3.13234 D36 0.00467 0.00002 0.00000 -0.00064 -0.00064 0.00403 D37 -1.78059 0.00007 0.00000 -0.00064 -0.00064 -1.78123 D38 -2.34504 -0.00011 0.00000 0.00057 0.00058 -2.34446 Item Value Threshold Converged? Maximum Force 0.001818 0.000450 NO RMS Force 0.000427 0.000300 NO Maximum Displacement 0.020806 0.001800 NO RMS Displacement 0.005905 0.001200 NO Predicted change in Energy=-2.150464D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.088199 0.497629 -0.021705 2 6 0 -3.239953 0.162818 -0.692951 3 6 0 -3.467039 -1.189722 -1.193774 4 6 0 -2.547155 -2.182024 -0.987012 5 1 0 -4.027035 2.199424 -0.688915 6 1 0 -1.506750 -0.222930 0.541480 7 6 0 -4.205348 1.193060 -1.066578 8 6 0 -4.623451 -1.418893 -2.054150 9 1 0 -2.583599 -3.124019 -1.520698 10 6 0 -5.493095 -0.426230 -2.355425 11 6 0 -5.276295 0.912433 -1.846264 12 1 0 -4.762604 -2.430460 -2.436592 13 1 0 -6.364013 -0.596599 -2.984546 14 1 0 -6.000769 1.680547 -2.117341 15 16 0 -0.670414 0.150769 -1.835800 16 8 0 -0.940530 1.223729 -2.735246 17 8 0 -0.927473 -1.272827 -1.963474 18 1 0 -1.801060 -2.162210 -0.199969 19 1 0 -1.890576 1.517599 0.283101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374484 0.000000 3 C 2.474288 1.460053 0.000000 4 C 2.884960 2.462665 1.368795 0.000000 5 H 2.664650 2.183410 3.472000 4.634219 0.000000 6 H 1.083729 2.162549 2.790794 2.693841 3.705875 7 C 2.461241 1.460474 2.497785 3.761266 1.089584 8 C 3.772451 2.503744 1.459470 2.456045 3.913028 9 H 3.950790 3.452428 2.151477 1.083284 5.578030 10 C 4.230021 2.861371 2.457082 3.692415 3.438116 11 C 3.696624 2.457385 2.849246 4.214520 2.134584 12 H 4.643041 3.476181 2.182319 2.659176 5.003125 13 H 5.315858 3.948148 3.457039 4.590438 4.306870 14 H 4.593385 3.457527 3.938427 5.303258 2.491036 15 S 2.328383 2.812255 3.167053 3.111996 4.096246 16 O 3.034415 3.253283 3.818917 4.151713 3.829617 17 O 2.872676 3.003809 2.654947 2.098449 4.825796 18 H 2.681226 2.778345 2.169993 1.084660 4.921167 19 H 1.082727 2.146841 3.463521 3.966294 2.444209 6 7 8 9 10 6 H 0.000000 7 C 3.445768 0.000000 8 C 4.228646 2.823545 0.000000 9 H 3.718669 4.633948 2.711646 0.000000 10 C 4.931971 2.437523 1.353671 4.054627 0.000000 11 C 4.604329 1.354100 2.429918 4.863081 1.448540 12 H 4.933831 3.913741 1.090364 2.463321 2.134746 13 H 6.013776 3.397251 2.138074 4.777263 1.087804 14 H 5.557767 2.136652 3.392274 5.925951 2.180121 15 S 2.547660 3.764815 4.258875 3.805760 4.884791 16 O 3.626343 3.666665 4.583803 4.803928 4.857209 17 O 2.777164 4.198748 3.699975 2.523038 4.659963 18 H 2.096943 4.217754 3.457803 1.811566 4.614189 19 H 1.800979 2.699098 4.642663 5.027781 4.870157 11 12 13 14 15 11 C 0.000000 12 H 3.433264 0.000000 13 H 2.180825 2.495558 0.000000 14 H 1.090112 4.305270 2.463612 0.000000 15 S 4.668445 4.875419 5.856215 5.552672 0.000000 16 O 4.436896 5.296276 5.726248 5.118253 1.425906 17 O 4.868403 4.033880 5.572777 5.872344 1.452242 18 H 4.923512 3.720912 5.570058 6.006717 3.050275 19 H 4.045183 5.588599 5.929501 4.762600 2.801206 16 17 18 19 16 O 0.000000 17 O 2.613158 0.000000 18 H 4.316564 2.159654 0.000000 19 H 3.177950 3.709601 3.712460 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.676353 -0.625517 1.546799 2 6 0 0.491117 -0.336937 0.881261 3 6 0 0.760266 0.997520 0.353495 4 6 0 -0.134351 2.018665 0.528207 5 1 0 1.222293 -2.393479 0.938677 6 1 0 -1.243849 0.122817 2.087551 7 6 0 1.431952 -1.400934 0.541073 8 6 0 1.931507 1.176200 -0.498749 9 1 0 -0.066610 2.947253 -0.025544 10 6 0 2.776892 0.153954 -0.768497 11 6 0 2.518315 -1.166729 -0.232586 12 1 0 2.102214 2.174898 -0.901682 13 1 0 3.658720 0.286717 -1.391452 14 1 0 3.224397 -1.959969 -0.478681 15 16 0 -2.064940 -0.280822 -0.290149 16 8 0 -1.814706 -1.380391 -1.162811 17 8 0 -1.767831 1.132122 -0.446100 18 1 0 -0.888970 2.036498 1.307130 19 1 0 -0.904916 -1.632756 1.871651 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6572969 0.8107109 0.6893330 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0741187437 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\DA TS exo\pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001746 -0.000943 -0.001106 Ang= -0.26 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) = -0.540728216532E-02 A.U. after 15 cycles NFock= 14 Conv=0.33D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023335 -0.000067690 -0.000092532 2 6 0.000148468 0.000023372 -0.000019546 3 6 -0.000030151 -0.000084297 0.000027351 4 6 0.000135132 0.000035645 -0.000046922 5 1 -0.000000683 -0.000001717 0.000001921 6 1 0.000038255 0.000040691 -0.000081083 7 6 -0.000008743 0.000015322 -0.000016789 8 6 -0.000000467 0.000009760 0.000002064 9 1 -0.000044246 0.000017290 -0.000019407 10 6 0.000003857 -0.000004837 -0.000000119 11 6 0.000005595 0.000003622 0.000007093 12 1 -0.000001096 0.000000516 -0.000000319 13 1 -0.000000063 -0.000000845 0.000000573 14 1 0.000000243 0.000000001 0.000000247 15 16 -0.000180930 0.000025449 0.000186971 16 8 0.000002109 -0.000027760 0.000046787 17 8 -0.000080336 0.000071776 0.000104044 18 1 -0.000028672 -0.000009930 -0.000001540 19 1 0.000065064 -0.000046368 -0.000098794 ------------------------------------------------------------------- Cartesian Forces: Max 0.000186971 RMS 0.000057905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000800413 RMS 0.000176908 Search for a saddle point. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.08343 0.00264 0.00804 0.00864 0.01110 Eigenvalues --- 0.01373 0.01683 0.01901 0.02220 0.02279 Eigenvalues --- 0.02434 0.02715 0.02860 0.03038 0.03217 Eigenvalues --- 0.03632 0.06302 0.07832 0.07945 0.08545 Eigenvalues --- 0.09550 0.10294 0.10803 0.10942 0.11157 Eigenvalues --- 0.11260 0.13781 0.14835 0.15012 0.16492 Eigenvalues --- 0.19291 0.22505 0.24745 0.26263 0.26365 Eigenvalues --- 0.26805 0.27162 0.27489 0.28007 0.28065 Eigenvalues --- 0.29658 0.40549 0.41520 0.43196 0.46009 Eigenvalues --- 0.49296 0.58367 0.63838 0.66603 0.70547 Eigenvalues --- 0.83034 Eigenvectors required to have negative eigenvalues: R9 D15 D1 D18 R19 1 0.67514 -0.25412 0.24921 -0.24396 -0.20002 D2 A29 R20 R1 A13 1 0.19112 0.16580 0.15541 -0.15350 -0.14463 RFO step: Lambda0=4.018868817D-06 Lambda=-6.03790123D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00227332 RMS(Int)= 0.00000200 Iteration 2 RMS(Cart)= 0.00000357 RMS(Int)= 0.00000041 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59740 -0.00008 0.00000 -0.00033 -0.00033 2.59707 R2 2.04795 -0.00005 0.00000 0.00001 0.00001 2.04796 R3 2.04606 -0.00006 0.00000 -0.00004 -0.00004 2.04602 R4 2.75910 -0.00013 0.00000 0.00049 0.00049 2.75959 R5 2.75990 0.00000 0.00000 0.00019 0.00019 2.76009 R6 2.58665 -0.00017 0.00000 -0.00064 -0.00064 2.58600 R7 2.75800 -0.00002 0.00000 0.00033 0.00033 2.75832 R8 2.04711 0.00000 0.00000 -0.00004 -0.00004 2.04707 R9 3.96549 -0.00026 0.00000 0.00733 0.00733 3.97283 R10 2.04971 -0.00002 0.00000 -0.00021 -0.00021 2.04950 R11 2.05902 0.00000 0.00000 0.00003 0.00003 2.05905 R12 2.55888 0.00001 0.00000 -0.00013 -0.00013 2.55875 R13 2.55807 0.00001 0.00000 -0.00016 -0.00016 2.55790 R14 2.06049 0.00000 0.00000 0.00001 0.00001 2.06050 R15 2.73734 0.00004 0.00000 0.00017 0.00017 2.73752 R16 2.05565 0.00000 0.00000 0.00002 0.00002 2.05568 R17 2.06001 0.00000 0.00000 0.00000 0.00000 2.06002 R18 2.69457 -0.00005 0.00000 -0.00004 -0.00004 2.69453 R19 2.74434 -0.00001 0.00000 -0.00075 -0.00075 2.74359 R20 4.08116 -0.00006 0.00000 0.00041 0.00041 4.08157 A1 2.14291 0.00005 0.00000 0.00026 0.00026 2.14317 A2 2.11753 0.00004 0.00000 0.00032 0.00032 2.11785 A3 1.96289 -0.00003 0.00000 0.00005 0.00005 1.96294 A4 2.12175 -0.00018 0.00000 0.00032 0.00032 2.12207 A5 2.10250 0.00014 0.00000 -0.00025 -0.00025 2.10225 A6 2.05207 0.00003 0.00000 -0.00004 -0.00004 2.05203 A7 2.11207 -0.00037 0.00000 0.00030 0.00030 2.11237 A8 2.06112 0.00005 0.00000 -0.00022 -0.00022 2.06090 A9 2.10332 0.00031 0.00000 -0.00010 -0.00010 2.10322 A10 2.13337 0.00000 0.00000 -0.00032 -0.00032 2.13306 A11 1.70553 -0.00080 0.00000 -0.00133 -0.00133 1.70419 A12 2.16353 0.00010 0.00000 0.00059 0.00059 2.16413 A13 1.74516 0.00064 0.00000 0.00259 0.00259 1.74775 A14 1.97850 -0.00007 0.00000 -0.00002 -0.00002 1.97848 A15 2.04282 0.00002 0.00000 -0.00010 -0.00010 2.04272 A16 2.12222 -0.00004 0.00000 0.00010 0.00010 2.12232 A17 2.11814 0.00002 0.00000 0.00000 0.00000 2.11814 A18 2.12362 -0.00005 0.00000 0.00013 0.00013 2.12375 A19 2.04156 0.00003 0.00000 -0.00014 -0.00014 2.04142 A20 2.11796 0.00002 0.00000 0.00000 0.00000 2.11796 A21 2.09822 0.00000 0.00000 0.00005 0.00005 2.09826 A22 2.12729 0.00000 0.00000 0.00003 0.00003 2.12732 A23 2.05765 0.00000 0.00000 -0.00008 -0.00008 2.05758 A24 2.10864 0.00000 0.00000 -0.00002 -0.00002 2.10862 A25 2.12090 0.00000 0.00000 0.00006 0.00006 2.12095 A26 2.05364 0.00000 0.00000 -0.00004 -0.00004 2.05360 A27 2.27660 0.00004 0.00000 0.00050 0.00050 2.27710 A28 2.11816 -0.00050 0.00000 0.00008 0.00008 2.11824 A29 1.98614 -0.00035 0.00000 0.00062 0.00062 1.98676 D1 -0.47313 0.00001 0.00000 0.00157 0.00157 -0.47156 D2 2.79717 0.00014 0.00000 0.00129 0.00129 2.79845 D3 3.06088 -0.00016 0.00000 -0.00042 -0.00042 3.06046 D4 0.04799 -0.00003 0.00000 -0.00070 -0.00070 0.04729 D5 0.02323 0.00012 0.00000 -0.00129 -0.00129 0.02194 D6 -2.99497 0.00021 0.00000 -0.00118 -0.00118 -2.99615 D7 3.03969 0.00000 0.00000 -0.00103 -0.00103 3.03866 D8 0.02149 0.00009 0.00000 -0.00092 -0.00092 0.02057 D9 -0.12270 -0.00013 0.00000 0.00095 0.00095 -0.12175 D10 3.02028 -0.00016 0.00000 0.00096 0.00096 3.02124 D11 -3.14060 0.00001 0.00000 0.00065 0.00065 -3.13995 D12 0.00237 -0.00002 0.00000 0.00066 0.00066 0.00303 D13 -2.90610 0.00032 0.00000 0.00029 0.00029 -2.90581 D14 -1.03853 0.00054 0.00000 0.00243 0.00243 -1.03609 D15 0.37817 0.00013 0.00000 -0.00208 -0.00208 0.37609 D16 0.10913 0.00020 0.00000 0.00017 0.00017 0.10930 D17 1.97670 0.00043 0.00000 0.00231 0.00231 1.97901 D18 -2.88979 0.00001 0.00000 -0.00221 -0.00221 -2.89199 D19 -0.03495 -0.00011 0.00000 0.00062 0.00062 -0.03433 D20 3.11745 -0.00007 0.00000 0.00056 0.00056 3.11801 D21 -3.05380 0.00004 0.00000 0.00071 0.00071 -3.05309 D22 0.09861 0.00007 0.00000 0.00064 0.00064 0.09925 D23 0.69791 0.00007 0.00000 -0.00010 -0.00009 0.69782 D24 2.87571 0.00000 0.00000 -0.00010 -0.00010 2.87561 D25 -0.01473 -0.00004 0.00000 -0.00007 -0.00007 -0.01479 D26 3.13229 0.00001 0.00000 -0.00003 -0.00003 3.13226 D27 3.12831 -0.00008 0.00000 -0.00005 -0.00005 3.12825 D28 -0.00786 -0.00003 0.00000 -0.00002 -0.00002 -0.00788 D29 0.02348 0.00004 0.00000 -0.00002 -0.00002 0.02346 D30 -3.12582 0.00004 0.00000 -0.00002 -0.00002 -3.12584 D31 -3.12940 0.00001 0.00000 0.00005 0.00005 -3.12935 D32 0.00449 0.00000 0.00000 0.00004 0.00004 0.00454 D33 0.00186 0.00003 0.00000 -0.00027 -0.00027 0.00159 D34 3.13823 -0.00002 0.00000 -0.00031 -0.00031 3.13792 D35 -3.13234 0.00004 0.00000 -0.00027 -0.00027 -3.13261 D36 0.00403 -0.00001 0.00000 -0.00030 -0.00030 0.00373 D37 -1.78123 -0.00002 0.00000 -0.00067 -0.00067 -1.78190 D38 -2.34446 0.00005 0.00000 -0.00038 -0.00038 -2.34484 Item Value Threshold Converged? Maximum Force 0.000800 0.000450 NO RMS Force 0.000177 0.000300 YES Maximum Displacement 0.008369 0.001800 NO RMS Displacement 0.002275 0.001200 NO Predicted change in Energy=-1.009449D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.088132 0.496921 -0.022038 2 6 0 -3.239559 0.162134 -0.693496 3 6 0 -3.467526 -1.190848 -1.193477 4 6 0 -2.548296 -2.183367 -0.987103 5 1 0 -4.024921 2.199452 -0.691625 6 1 0 -1.506389 -0.223521 0.541003 7 6 0 -4.204257 1.192814 -1.068119 8 6 0 -4.624796 -1.419797 -2.053049 9 1 0 -2.585870 -3.125341 -1.520708 10 6 0 -5.493742 -0.426798 -2.354837 11 6 0 -5.275620 0.912310 -1.847153 12 1 0 -4.764952 -2.431636 -2.434425 13 1 0 -6.365160 -0.597069 -2.983315 14 1 0 -5.999511 1.680737 -2.118905 15 16 0 -0.670431 0.153778 -1.833536 16 8 0 -0.940222 1.228158 -2.731351 17 8 0 -0.926097 -1.269470 -1.963348 18 1 0 -1.800201 -2.163374 -0.202121 19 1 0 -1.889677 1.517012 0.281747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374308 0.000000 3 C 2.474583 1.460312 0.000000 4 C 2.885662 2.462809 1.368454 0.000000 5 H 2.664228 2.183451 3.472273 4.634310 0.000000 6 H 1.083733 2.162544 2.791092 2.694749 3.705829 7 C 2.461003 1.460577 2.498066 3.761299 1.089600 8 C 3.772728 2.503951 1.459642 2.455836 3.913092 9 H 3.951523 3.452403 2.150967 1.083264 5.577783 10 C 4.230058 2.861509 2.457251 3.692138 3.438153 11 C 3.696441 2.457485 2.849522 4.214404 2.134532 12 H 4.643428 3.476392 2.182389 2.658936 5.003196 13 H 5.315914 3.948296 3.457221 4.590169 4.306865 14 H 4.593164 3.457641 3.938701 5.303127 2.491024 15 S 2.325757 2.810726 3.168822 3.115296 4.091619 16 O 3.031960 3.252109 3.821506 4.155334 3.823514 17 O 2.870391 3.002353 2.656642 2.102330 4.822179 18 H 2.681885 2.778704 2.169923 1.084548 4.921712 19 H 1.082708 2.146852 3.463871 3.966934 2.443858 6 7 8 9 10 6 H 0.000000 7 C 3.445833 0.000000 8 C 4.229023 2.823593 0.000000 9 H 3.719743 4.633625 2.710993 0.000000 10 C 4.932159 2.437532 1.353584 4.053841 0.000000 11 C 4.604400 1.354030 2.429957 4.862504 1.448631 12 H 4.934285 3.913798 1.090371 2.462621 2.134677 13 H 6.013984 3.397229 2.138023 4.776443 1.087817 14 H 5.557828 2.136623 3.392269 5.925299 2.180177 15 S 2.545509 3.762098 4.261611 3.810432 4.886016 16 O 3.624392 3.663538 4.587793 4.809030 4.859546 17 O 2.775342 4.196500 3.702839 2.528841 4.661195 18 H 2.097996 4.218227 3.457916 1.811444 4.614340 19 H 1.800994 2.698985 4.642951 5.028417 4.870242 11 12 13 14 15 11 C 0.000000 12 H 3.433314 0.000000 13 H 2.180868 2.495513 0.000000 14 H 1.090113 4.305264 2.463596 0.000000 15 S 4.667261 4.879604 5.857961 5.550868 0.000000 16 O 4.435904 5.301963 5.729301 5.116280 1.425886 17 O 4.867445 4.038484 5.574573 5.870899 1.451844 18 H 4.923871 3.720873 5.570207 6.007118 3.050753 19 H 4.045058 5.588973 5.929580 4.762423 2.796317 16 17 18 19 16 O 0.000000 17 O 2.613077 0.000000 18 H 4.317298 2.159872 0.000000 19 H 3.172327 3.705863 3.713136 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.678420 -0.621087 1.546068 2 6 0 0.489665 -0.335368 0.880739 3 6 0 0.762434 0.998453 0.352506 4 6 0 -0.129790 2.021588 0.525128 5 1 0 1.215385 -2.393869 0.938735 6 1 0 -1.245206 0.128756 2.085482 7 6 0 1.428099 -1.401874 0.541338 8 6 0 1.935378 1.173850 -0.498373 9 1 0 -0.058897 2.949385 -0.029515 10 6 0 2.778391 0.149458 -0.766960 11 6 0 2.515780 -1.170603 -0.231230 12 1 0 2.109137 2.172059 -0.901233 13 1 0 3.661340 0.279843 -1.388850 14 1 0 3.220004 -1.965697 -0.476669 15 16 0 -2.065271 -0.279591 -0.289462 16 8 0 -1.816847 -1.381949 -1.159084 17 8 0 -1.766898 1.132284 -0.448939 18 1 0 -0.886850 2.041475 1.301471 19 1 0 -0.909826 -1.627672 1.870865 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575508 0.8108481 0.6889747 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0703527109 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\DA TS exo\pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000813 0.000122 0.000672 Ang= 0.12 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) = -0.540825518766E-02 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028296 -0.000011351 -0.000003952 2 6 -0.000021188 -0.000006739 -0.000027837 3 6 -0.000046809 0.000037843 0.000011581 4 6 0.000070483 -0.000013618 -0.000018664 5 1 -0.000001682 -0.000000848 0.000003051 6 1 -0.000005398 0.000002047 0.000002735 7 6 0.000009469 -0.000001781 0.000004854 8 6 0.000012039 -0.000004563 0.000012087 9 1 -0.000015024 -0.000006551 -0.000007255 10 6 -0.000004369 0.000012673 0.000001162 11 6 -0.000004598 -0.000007917 -0.000007784 12 1 -0.000000139 0.000000045 0.000000565 13 1 0.000000790 0.000000398 -0.000000565 14 1 -0.000000270 -0.000000326 0.000000481 15 16 -0.000001625 0.000050162 0.000011780 16 8 -0.000000638 -0.000000293 0.000000916 17 8 -0.000014331 -0.000049202 0.000013774 18 1 -0.000005618 0.000000668 0.000009447 19 1 0.000000610 -0.000000647 -0.000006377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070483 RMS 0.000017889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000049625 RMS 0.000012871 Search for a saddle point. Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.07537 0.00344 0.00778 0.00862 0.01105 Eigenvalues --- 0.01344 0.01690 0.01890 0.02231 0.02279 Eigenvalues --- 0.02460 0.02705 0.02802 0.03038 0.03190 Eigenvalues --- 0.03619 0.06267 0.07828 0.07919 0.08542 Eigenvalues --- 0.09548 0.10293 0.10802 0.10942 0.11157 Eigenvalues --- 0.11260 0.13782 0.14835 0.15008 0.16491 Eigenvalues --- 0.19291 0.22305 0.24655 0.26263 0.26365 Eigenvalues --- 0.26801 0.27158 0.27489 0.27998 0.28064 Eigenvalues --- 0.29624 0.40543 0.41523 0.43170 0.46003 Eigenvalues --- 0.49339 0.58412 0.63837 0.66604 0.70546 Eigenvalues --- 0.83085 Eigenvectors required to have negative eigenvalues: R9 D1 D18 D15 D2 1 0.65087 0.26441 -0.23521 -0.23455 0.20364 R19 A29 A13 D4 R20 1 -0.19744 0.17970 -0.15896 -0.15653 0.15523 RFO step: Lambda0=6.160152270D-08 Lambda=-7.44056695D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026530 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59707 0.00001 0.00000 -0.00001 -0.00001 2.59705 R2 2.04796 0.00000 0.00000 -0.00001 -0.00001 2.04794 R3 2.04602 0.00000 0.00000 0.00000 0.00000 2.04602 R4 2.75959 -0.00003 0.00000 0.00000 0.00000 2.75959 R5 2.76009 -0.00001 0.00000 0.00001 0.00001 2.76010 R6 2.58600 0.00004 0.00000 0.00003 0.00003 2.58603 R7 2.75832 -0.00001 0.00000 0.00002 0.00002 2.75834 R8 2.04707 0.00001 0.00000 0.00004 0.00004 2.04711 R9 3.97283 -0.00002 0.00000 0.00064 0.00064 3.97347 R10 2.04950 0.00000 0.00000 -0.00002 -0.00002 2.04948 R11 2.05905 0.00000 0.00000 0.00000 0.00000 2.05904 R12 2.55875 0.00001 0.00000 0.00000 0.00000 2.55874 R13 2.55790 0.00001 0.00000 0.00000 0.00000 2.55790 R14 2.06050 0.00000 0.00000 0.00000 0.00000 2.06051 R15 2.73752 -0.00001 0.00000 0.00000 0.00000 2.73751 R16 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R17 2.06002 0.00000 0.00000 0.00000 0.00000 2.06001 R18 2.69453 0.00000 0.00000 -0.00002 -0.00002 2.69452 R19 2.74359 0.00005 0.00000 -0.00001 -0.00001 2.74358 R20 4.08157 -0.00001 0.00000 0.00002 0.00002 4.08159 A1 2.14317 0.00000 0.00000 -0.00002 -0.00002 2.14316 A2 2.11785 0.00000 0.00000 -0.00001 -0.00001 2.11783 A3 1.96294 0.00000 0.00000 0.00009 0.00009 1.96303 A4 2.12207 -0.00003 0.00000 0.00002 0.00002 2.12209 A5 2.10225 0.00002 0.00000 -0.00003 -0.00003 2.10222 A6 2.05203 0.00001 0.00000 0.00002 0.00002 2.05205 A7 2.11237 -0.00003 0.00000 0.00011 0.00011 2.11248 A8 2.06090 0.00000 0.00000 -0.00004 -0.00004 2.06086 A9 2.10322 0.00002 0.00000 -0.00010 -0.00010 2.10312 A10 2.13306 -0.00001 0.00000 -0.00017 -0.00017 2.13289 A11 1.70419 -0.00003 0.00000 0.00016 0.00016 1.70435 A12 2.16413 0.00000 0.00000 0.00005 0.00005 2.16417 A13 1.74775 0.00004 0.00000 -0.00015 -0.00015 1.74760 A14 1.97848 0.00000 0.00000 0.00016 0.00016 1.97864 A15 2.04272 0.00000 0.00000 -0.00001 -0.00001 2.04271 A16 2.12232 -0.00001 0.00000 0.00001 0.00001 2.12233 A17 2.11814 0.00000 0.00000 0.00001 0.00001 2.11814 A18 2.12375 0.00000 0.00000 0.00003 0.00003 2.12378 A19 2.04142 0.00000 0.00000 -0.00001 -0.00001 2.04141 A20 2.11796 0.00000 0.00000 -0.00002 -0.00002 2.11795 A21 2.09826 0.00000 0.00000 0.00000 0.00000 2.09826 A22 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A23 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 A24 2.10862 0.00000 0.00000 -0.00001 -0.00001 2.10861 A25 2.12095 0.00000 0.00000 0.00001 0.00001 2.12096 A26 2.05360 0.00000 0.00000 0.00000 0.00000 2.05360 A27 2.27710 0.00000 0.00000 0.00002 0.00002 2.27711 A28 2.11824 -0.00002 0.00000 0.00014 0.00014 2.11838 A29 1.98676 -0.00002 0.00000 0.00056 0.00056 1.98733 D1 -0.47156 -0.00001 0.00000 0.00007 0.00007 -0.47149 D2 2.79845 0.00000 0.00000 -0.00007 -0.00007 2.79839 D3 3.06046 -0.00001 0.00000 -0.00015 -0.00015 3.06032 D4 0.04729 0.00000 0.00000 -0.00028 -0.00028 0.04701 D5 0.02194 0.00000 0.00000 -0.00015 -0.00015 0.02179 D6 -2.99615 0.00001 0.00000 0.00009 0.00009 -2.99605 D7 3.03866 0.00000 0.00000 -0.00002 -0.00002 3.03863 D8 0.02057 0.00000 0.00000 0.00022 0.00022 0.02079 D9 -0.12175 -0.00001 0.00000 -0.00028 -0.00028 -0.12203 D10 3.02124 -0.00001 0.00000 -0.00016 -0.00016 3.02108 D11 -3.13995 0.00000 0.00000 -0.00041 -0.00041 -3.14037 D12 0.00303 0.00000 0.00000 -0.00029 -0.00029 0.00274 D13 -2.90581 0.00001 0.00000 0.00060 0.00060 -2.90521 D14 -1.03609 0.00003 0.00000 0.00047 0.00047 -1.03563 D15 0.37609 0.00002 0.00000 0.00025 0.00025 0.37633 D16 0.10930 0.00000 0.00000 0.00035 0.00035 0.10965 D17 1.97901 0.00002 0.00000 0.00022 0.00022 1.97923 D18 -2.89199 0.00001 0.00000 0.00000 0.00000 -2.89199 D19 -0.03433 -0.00001 0.00000 -0.00001 -0.00001 -0.03434 D20 3.11801 0.00000 0.00000 -0.00001 -0.00001 3.11800 D21 -3.05309 0.00001 0.00000 0.00021 0.00021 -3.05288 D22 0.09925 0.00001 0.00000 0.00022 0.00022 0.09947 D23 0.69782 0.00000 0.00000 -0.00093 -0.00093 0.69689 D24 2.87561 -0.00001 0.00000 -0.00110 -0.00110 2.87452 D25 -0.01479 0.00000 0.00000 0.00014 0.00014 -0.01465 D26 3.13226 0.00000 0.00000 0.00003 0.00003 3.13229 D27 3.12825 0.00000 0.00000 0.00027 0.00027 3.12853 D28 -0.00788 0.00000 0.00000 0.00016 0.00016 -0.00772 D29 0.02346 0.00000 0.00000 -0.00014 -0.00014 0.02332 D30 -3.12584 0.00000 0.00000 -0.00009 -0.00009 -3.12593 D31 -3.12935 0.00000 0.00000 -0.00015 -0.00015 -3.12950 D32 0.00454 0.00000 0.00000 -0.00010 -0.00010 0.00444 D33 0.00159 0.00000 0.00000 0.00008 0.00008 0.00166 D34 3.13792 0.00000 0.00000 0.00018 0.00018 3.13811 D35 -3.13261 0.00000 0.00000 0.00003 0.00003 -3.13257 D36 0.00373 0.00000 0.00000 0.00014 0.00014 0.00387 D37 -1.78190 0.00000 0.00000 0.00074 0.00074 -1.78116 D38 -2.34484 0.00000 0.00000 0.00056 0.00056 -2.34428 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000995 0.001800 YES RMS Displacement 0.000265 0.001200 YES Predicted change in Energy=-6.402070D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3743 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0837 -DE/DX = 0.0 ! ! R3 R(1,19) 1.0827 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4603 -DE/DX = 0.0 ! ! R5 R(2,7) 1.4606 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3685 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4596 -DE/DX = 0.0 ! ! R8 R(4,9) 1.0833 -DE/DX = 0.0 ! ! R9 R(4,17) 2.1023 -DE/DX = 0.0 ! ! R10 R(4,18) 1.0845 -DE/DX = 0.0 ! ! R11 R(5,7) 1.0896 -DE/DX = 0.0 ! ! R12 R(7,11) 1.354 -DE/DX = 0.0 ! ! R13 R(8,10) 1.3536 -DE/DX = 0.0 ! ! R14 R(8,12) 1.0904 -DE/DX = 0.0 ! ! R15 R(10,11) 1.4486 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0878 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0901 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4259 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4518 -DE/DX = 0.0 ! ! R20 R(17,18) 2.1599 -DE/DX = 0.0 ! ! A1 A(2,1,6) 122.7948 -DE/DX = 0.0 ! ! A2 A(2,1,19) 121.3436 -DE/DX = 0.0 ! ! A3 A(6,1,19) 112.4681 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.5855 -DE/DX = 0.0 ! ! A5 A(1,2,7) 120.45 -DE/DX = 0.0 ! ! A6 A(3,2,7) 117.5729 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.0297 -DE/DX = 0.0 ! ! A8 A(2,3,8) 118.0809 -DE/DX = 0.0 ! ! A9 A(4,3,8) 120.5057 -DE/DX = 0.0 ! ! A10 A(3,4,9) 122.2151 -DE/DX = 0.0 ! ! A11 A(3,4,17) 97.6432 -DE/DX = 0.0 ! ! A12 A(3,4,18) 123.9953 -DE/DX = 0.0 ! ! A13 A(9,4,17) 100.1388 -DE/DX = 0.0 ! ! A14 A(9,4,18) 113.3587 -DE/DX = 0.0 ! ! A15 A(2,7,5) 117.0393 -DE/DX = 0.0 ! ! A16 A(2,7,11) 121.6002 -DE/DX = 0.0 ! ! A17 A(5,7,11) 121.3604 -DE/DX = 0.0 ! ! A18 A(3,8,10) 121.6819 -DE/DX = 0.0 ! ! A19 A(3,8,12) 116.9648 -DE/DX = 0.0 ! ! A20 A(10,8,12) 121.3504 -DE/DX = 0.0 ! ! A21 A(8,10,11) 120.2217 -DE/DX = 0.0 ! ! A22 A(8,10,13) 121.8864 -DE/DX = 0.0 ! ! A23 A(11,10,13) 117.8905 -DE/DX = 0.0 ! ! A24 A(7,11,10) 120.8153 -DE/DX = 0.0 ! ! A25 A(7,11,14) 121.5216 -DE/DX = 0.0 ! ! A26 A(10,11,14) 117.6624 -DE/DX = 0.0 ! ! A27 A(16,15,17) 130.468 -DE/DX = 0.0 ! ! A28 A(4,17,15) 121.3661 -DE/DX = 0.0 ! ! A29 A(15,17,18) 113.8332 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -27.0186 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 160.3395 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) 175.3517 -DE/DX = 0.0 ! ! D4 D(19,1,2,7) 2.7098 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) 1.2572 -DE/DX = 0.0 ! ! D6 D(1,2,3,8) -171.6665 -DE/DX = 0.0 ! ! D7 D(7,2,3,4) 174.1023 -DE/DX = 0.0 ! ! D8 D(7,2,3,8) 1.1786 -DE/DX = 0.0 ! ! D9 D(1,2,7,5) -6.9758 -DE/DX = 0.0 ! ! D10 D(1,2,7,11) 173.1041 -DE/DX = 0.0 ! ! D11 D(3,2,7,5) -179.9061 -DE/DX = 0.0 ! ! D12 D(3,2,7,11) 0.1738 -DE/DX = 0.0 ! ! D13 D(2,3,4,9) -166.4904 -DE/DX = 0.0 ! ! D14 D(2,3,4,17) -59.3637 -DE/DX = 0.0 ! ! D15 D(2,3,4,18) 21.5483 -DE/DX = 0.0 ! ! D16 D(8,3,4,9) 6.2623 -DE/DX = 0.0 ! ! D17 D(8,3,4,17) 113.389 -DE/DX = 0.0 ! ! D18 D(8,3,4,18) -165.699 -DE/DX = 0.0 ! ! D19 D(2,3,8,10) -1.9668 -DE/DX = 0.0 ! ! D20 D(2,3,8,12) 178.6489 -DE/DX = 0.0 ! ! D21 D(4,3,8,10) -174.9291 -DE/DX = 0.0 ! ! D22 D(4,3,8,12) 5.6866 -DE/DX = 0.0 ! ! D23 D(3,4,17,15) 39.9819 -DE/DX = 0.0 ! ! D24 D(9,4,17,15) 164.7606 -DE/DX = 0.0 ! ! D25 D(2,7,11,10) -0.8476 -DE/DX = 0.0 ! ! D26 D(2,7,11,14) 179.4652 -DE/DX = 0.0 ! ! D27 D(5,7,11,10) 179.2357 -DE/DX = 0.0 ! ! D28 D(5,7,11,14) -0.4515 -DE/DX = 0.0 ! ! D29 D(3,8,10,11) 1.344 -DE/DX = 0.0 ! ! D30 D(3,8,10,13) -179.0974 -DE/DX = 0.0 ! ! D31 D(12,8,10,11) -179.2986 -DE/DX = 0.0 ! ! D32 D(12,8,10,13) 0.2601 -DE/DX = 0.0 ! ! D33 D(8,10,11,7) 0.0908 -DE/DX = 0.0 ! ! D34 D(8,10,11,14) 179.7897 -DE/DX = 0.0 ! ! D35 D(13,10,11,7) -179.4852 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 0.2137 -DE/DX = 0.0 ! ! D37 D(16,15,17,4) -102.0954 -DE/DX = 0.0 ! ! D38 D(16,15,17,18) -134.3497 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.088132 0.496921 -0.022038 2 6 0 -3.239559 0.162134 -0.693496 3 6 0 -3.467526 -1.190848 -1.193477 4 6 0 -2.548296 -2.183367 -0.987103 5 1 0 -4.024921 2.199452 -0.691625 6 1 0 -1.506389 -0.223521 0.541003 7 6 0 -4.204257 1.192814 -1.068119 8 6 0 -4.624796 -1.419797 -2.053049 9 1 0 -2.585870 -3.125341 -1.520708 10 6 0 -5.493742 -0.426798 -2.354837 11 6 0 -5.275620 0.912310 -1.847153 12 1 0 -4.764952 -2.431636 -2.434425 13 1 0 -6.365160 -0.597069 -2.983315 14 1 0 -5.999511 1.680737 -2.118905 15 16 0 -0.670431 0.153778 -1.833536 16 8 0 -0.940222 1.228158 -2.731351 17 8 0 -0.926097 -1.269470 -1.963348 18 1 0 -1.800201 -2.163374 -0.202121 19 1 0 -1.889677 1.517012 0.281747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374308 0.000000 3 C 2.474583 1.460312 0.000000 4 C 2.885662 2.462809 1.368454 0.000000 5 H 2.664228 2.183451 3.472273 4.634310 0.000000 6 H 1.083733 2.162544 2.791092 2.694749 3.705829 7 C 2.461003 1.460577 2.498066 3.761299 1.089600 8 C 3.772728 2.503951 1.459642 2.455836 3.913092 9 H 3.951523 3.452403 2.150967 1.083264 5.577783 10 C 4.230058 2.861509 2.457251 3.692138 3.438153 11 C 3.696441 2.457485 2.849522 4.214404 2.134532 12 H 4.643428 3.476392 2.182389 2.658936 5.003196 13 H 5.315914 3.948296 3.457221 4.590169 4.306865 14 H 4.593164 3.457641 3.938701 5.303127 2.491024 15 S 2.325757 2.810726 3.168822 3.115296 4.091619 16 O 3.031960 3.252109 3.821506 4.155334 3.823514 17 O 2.870391 3.002353 2.656642 2.102330 4.822179 18 H 2.681885 2.778704 2.169923 1.084548 4.921712 19 H 1.082708 2.146852 3.463871 3.966934 2.443858 6 7 8 9 10 6 H 0.000000 7 C 3.445833 0.000000 8 C 4.229023 2.823593 0.000000 9 H 3.719743 4.633625 2.710993 0.000000 10 C 4.932159 2.437532 1.353584 4.053841 0.000000 11 C 4.604400 1.354030 2.429957 4.862504 1.448631 12 H 4.934285 3.913798 1.090371 2.462621 2.134677 13 H 6.013984 3.397229 2.138023 4.776443 1.087817 14 H 5.557828 2.136623 3.392269 5.925299 2.180177 15 S 2.545509 3.762098 4.261611 3.810432 4.886016 16 O 3.624392 3.663538 4.587793 4.809030 4.859546 17 O 2.775342 4.196500 3.702839 2.528841 4.661195 18 H 2.097996 4.218227 3.457916 1.811444 4.614340 19 H 1.800994 2.698985 4.642951 5.028417 4.870242 11 12 13 14 15 11 C 0.000000 12 H 3.433314 0.000000 13 H 2.180868 2.495513 0.000000 14 H 1.090113 4.305264 2.463596 0.000000 15 S 4.667261 4.879604 5.857961 5.550868 0.000000 16 O 4.435904 5.301963 5.729301 5.116280 1.425886 17 O 4.867445 4.038484 5.574573 5.870899 1.451844 18 H 4.923871 3.720873 5.570207 6.007118 3.050753 19 H 4.045058 5.588973 5.929580 4.762423 2.796317 16 17 18 19 16 O 0.000000 17 O 2.613077 0.000000 18 H 4.317298 2.159872 0.000000 19 H 3.172327 3.705863 3.713136 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.678420 -0.621087 1.546068 2 6 0 0.489665 -0.335368 0.880739 3 6 0 0.762434 0.998453 0.352506 4 6 0 -0.129790 2.021588 0.525128 5 1 0 1.215385 -2.393869 0.938735 6 1 0 -1.245206 0.128756 2.085482 7 6 0 1.428099 -1.401874 0.541338 8 6 0 1.935378 1.173850 -0.498373 9 1 0 -0.058897 2.949385 -0.029515 10 6 0 2.778391 0.149458 -0.766960 11 6 0 2.515780 -1.170603 -0.231230 12 1 0 2.109137 2.172059 -0.901233 13 1 0 3.661340 0.279843 -1.388850 14 1 0 3.220004 -1.965697 -0.476669 15 16 0 -2.065271 -0.279591 -0.289462 16 8 0 -1.816847 -1.381949 -1.159084 17 8 0 -1.766898 1.132284 -0.448939 18 1 0 -0.886850 2.041475 1.301471 19 1 0 -0.909826 -1.627672 1.870865 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575508 0.8108481 0.6889747 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16687 -1.09743 -1.08153 -1.01590 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84633 -0.77303 -0.74641 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56412 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51715 -0.51029 -0.49621 Alpha occ. eigenvalues -- -0.47865 -0.45413 -0.43962 -0.43348 -0.42443 Alpha occ. eigenvalues -- -0.39985 -0.37825 -0.34187 -0.31061 Alpha virt. eigenvalues -- -0.03545 -0.00814 0.02267 0.03184 0.04514 Alpha virt. eigenvalues -- 0.09322 0.10419 0.14093 0.14312 0.15867 Alpha virt. eigenvalues -- 0.16929 0.18169 0.18731 0.19371 0.20682 Alpha virt. eigenvalues -- 0.20816 0.21282 0.21435 0.21470 0.22320 Alpha virt. eigenvalues -- 0.22498 0.22677 0.23313 0.28456 0.29399 Alpha virt. eigenvalues -- 0.30003 0.30519 0.33596 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.529699 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.808391 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.142064 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.101284 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.838216 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826682 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.243050 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.079207 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852581 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.209105 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.058265 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856490 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.846395 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.857458 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.808465 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.621916 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.645431 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848900 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.826400 Mulliken charges: 1 1 C -0.529699 2 C 0.191609 3 C -0.142064 4 C -0.101284 5 H 0.161784 6 H 0.173318 7 C -0.243050 8 C -0.079207 9 H 0.147419 10 C -0.209105 11 C -0.058265 12 H 0.143510 13 H 0.153605 14 H 0.142542 15 S 1.191535 16 O -0.621916 17 O -0.645431 18 H 0.151100 19 H 0.173600 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.182781 2 C 0.191609 3 C -0.142064 4 C 0.197235 7 C -0.081266 8 C 0.064303 10 C -0.055501 11 C 0.084277 15 S 1.191535 16 O -0.621916 17 O -0.645431 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4326 Y= 1.3991 Z= 2.4964 Tot= 2.8942 N-N= 3.410703527109D+02 E-N=-6.107206783225D+02 KE=-3.438872497888D+01 1|1| IMPERIAL COLLEGE-CHWS-264|FTS|RPM6|ZDO|C8H8O2S1|YW14115|14-Dec-20 17|0||# opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultra fine||Title Card Required||0,1|C,-2.0881320168,0.4969211258,-0.0220383 216|C,-3.2395593845,0.1621343109,-0.6934961893|C,-3.4675257018,-1.1908 482051,-1.1934768923|C,-2.5482955367,-2.1833667895,-0.9871033941|H,-4. 0249209074,2.1994517951,-0.6916254476|H,-1.5063894732,-0.2235210216,0. 5410025427|C,-4.2042565288,1.1928144776,-1.0681193909|C,-4.6247957632, -1.4197972728,-2.0530491356|H,-2.5858703857,-3.1253412099,-1.520707746 6|C,-5.4937422475,-0.4267984801,-2.3548368501|C,-5.2756203883,0.912309 8619,-1.8471533619|H,-4.7649516213,-2.4316362203,-2.4344247619|H,-6.36 51598177,-0.5970691672,-2.983315301|H,-5.9995113686,1.6807366269,-2.11 89050975|S,-0.6704309329,0.1537783265,-1.8335360177|O,-0.9402221342,1. 2281580685,-2.7313508379|O,-0.9260967441,-1.2694695941,-1.9633482885|H ,-1.8002005911,-2.1633741954,-0.2021205156|H,-1.8896771664,1.517012252 8,0.2817470073||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0054083|RMSD= 2.843e-009|RMSF=1.789e-005|Dipole=-0.1658512,-0.5324169,0.9927718|PG=C 01 [X(C8H8O2S1)]||@ THE WHOLE OF SCIENCE IS NOTHING MORE THAN A REFINEMENT OF EVERYDAY THINKING. -- A. EINSTEIN Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 15:09:20 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=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=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\DA TS exo\pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.0881320168,0.4969211258,-0.0220383216 C,0,-3.2395593845,0.1621343109,-0.6934961893 C,0,-3.4675257018,-1.1908482051,-1.1934768923 C,0,-2.5482955367,-2.1833667895,-0.9871033941 H,0,-4.0249209074,2.1994517951,-0.6916254476 H,0,-1.5063894732,-0.2235210216,0.5410025427 C,0,-4.2042565288,1.1928144776,-1.0681193909 C,0,-4.6247957632,-1.4197972728,-2.0530491356 H,0,-2.5858703857,-3.1253412099,-1.5207077466 C,0,-5.4937422475,-0.4267984801,-2.3548368501 C,0,-5.2756203883,0.9123098619,-1.8471533619 H,0,-4.7649516213,-2.4316362203,-2.4344247619 H,0,-6.3651598177,-0.5970691672,-2.983315301 H,0,-5.9995113686,1.6807366269,-2.1189050975 S,0,-0.6704309329,0.1537783265,-1.8335360177 O,0,-0.9402221342,1.2281580685,-2.7313508379 O,0,-0.9260967441,-1.2694695941,-1.9633482885 H,0,-1.8002005911,-2.1633741954,-0.2021205156 H,0,-1.8896771664,1.5170122528,0.2817470073 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3743 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.0837 calculate D2E/DX2 analytically ! ! R3 R(1,19) 1.0827 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4603 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.4606 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3685 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.4596 calculate D2E/DX2 analytically ! ! R8 R(4,9) 1.0833 calculate D2E/DX2 analytically ! ! R9 R(4,17) 2.1023 calculate D2E/DX2 analytically ! ! R10 R(4,18) 1.0845 calculate D2E/DX2 analytically ! ! R11 R(5,7) 1.0896 calculate D2E/DX2 analytically ! ! R12 R(7,11) 1.354 calculate D2E/DX2 analytically ! ! R13 R(8,10) 1.3536 calculate D2E/DX2 analytically ! ! R14 R(8,12) 1.0904 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.4486 calculate D2E/DX2 analytically ! ! R16 R(10,13) 1.0878 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0901 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4259 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4518 calculate D2E/DX2 analytically ! ! R20 R(17,18) 2.1599 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 122.7948 calculate D2E/DX2 analytically ! ! A2 A(2,1,19) 121.3436 calculate D2E/DX2 analytically ! ! A3 A(6,1,19) 112.4681 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.5855 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 120.45 calculate D2E/DX2 analytically ! ! A6 A(3,2,7) 117.5729 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.0297 calculate D2E/DX2 analytically ! ! A8 A(2,3,8) 118.0809 calculate D2E/DX2 analytically ! ! A9 A(4,3,8) 120.5057 calculate D2E/DX2 analytically ! ! A10 A(3,4,9) 122.2151 calculate D2E/DX2 analytically ! ! A11 A(3,4,17) 97.6432 calculate D2E/DX2 analytically ! ! A12 A(3,4,18) 123.9953 calculate D2E/DX2 analytically ! ! A13 A(9,4,17) 100.1388 calculate D2E/DX2 analytically ! ! A14 A(9,4,18) 113.3587 calculate D2E/DX2 analytically ! ! A15 A(2,7,5) 117.0393 calculate D2E/DX2 analytically ! ! A16 A(2,7,11) 121.6002 calculate D2E/DX2 analytically ! ! A17 A(5,7,11) 121.3604 calculate D2E/DX2 analytically ! ! A18 A(3,8,10) 121.6819 calculate D2E/DX2 analytically ! ! A19 A(3,8,12) 116.9648 calculate D2E/DX2 analytically ! ! A20 A(10,8,12) 121.3504 calculate D2E/DX2 analytically ! ! A21 A(8,10,11) 120.2217 calculate D2E/DX2 analytically ! ! A22 A(8,10,13) 121.8864 calculate D2E/DX2 analytically ! ! A23 A(11,10,13) 117.8905 calculate D2E/DX2 analytically ! ! A24 A(7,11,10) 120.8153 calculate D2E/DX2 analytically ! ! A25 A(7,11,14) 121.5216 calculate D2E/DX2 analytically ! ! A26 A(10,11,14) 117.6624 calculate D2E/DX2 analytically ! ! A27 A(16,15,17) 130.468 calculate D2E/DX2 analytically ! ! A28 A(4,17,15) 121.3661 calculate D2E/DX2 analytically ! ! A29 A(15,17,18) 113.8332 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -27.0186 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) 160.3395 calculate D2E/DX2 analytically ! ! D3 D(19,1,2,3) 175.3517 calculate D2E/DX2 analytically ! ! D4 D(19,1,2,7) 2.7098 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) 1.2572 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,8) -171.6665 calculate D2E/DX2 analytically ! ! D7 D(7,2,3,4) 174.1023 calculate D2E/DX2 analytically ! ! D8 D(7,2,3,8) 1.1786 calculate D2E/DX2 analytically ! ! D9 D(1,2,7,5) -6.9758 calculate D2E/DX2 analytically ! ! D10 D(1,2,7,11) 173.1041 calculate D2E/DX2 analytically ! ! D11 D(3,2,7,5) -179.9061 calculate D2E/DX2 analytically ! ! D12 D(3,2,7,11) 0.1738 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,9) -166.4904 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,17) -59.3637 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,18) 21.5483 calculate D2E/DX2 analytically ! ! D16 D(8,3,4,9) 6.2623 calculate D2E/DX2 analytically ! ! D17 D(8,3,4,17) 113.389 calculate D2E/DX2 analytically ! ! D18 D(8,3,4,18) -165.699 calculate D2E/DX2 analytically ! ! D19 D(2,3,8,10) -1.9668 calculate D2E/DX2 analytically ! ! D20 D(2,3,8,12) 178.6489 calculate D2E/DX2 analytically ! ! D21 D(4,3,8,10) -174.9291 calculate D2E/DX2 analytically ! ! D22 D(4,3,8,12) 5.6866 calculate D2E/DX2 analytically ! ! D23 D(3,4,17,15) 39.9819 calculate D2E/DX2 analytically ! ! D24 D(9,4,17,15) 164.7606 calculate D2E/DX2 analytically ! ! D25 D(2,7,11,10) -0.8476 calculate D2E/DX2 analytically ! ! D26 D(2,7,11,14) 179.4652 calculate D2E/DX2 analytically ! ! D27 D(5,7,11,10) 179.2357 calculate D2E/DX2 analytically ! ! D28 D(5,7,11,14) -0.4515 calculate D2E/DX2 analytically ! ! D29 D(3,8,10,11) 1.344 calculate D2E/DX2 analytically ! ! D30 D(3,8,10,13) -179.0974 calculate D2E/DX2 analytically ! ! D31 D(12,8,10,11) -179.2986 calculate D2E/DX2 analytically ! ! D32 D(12,8,10,13) 0.2601 calculate D2E/DX2 analytically ! ! D33 D(8,10,11,7) 0.0908 calculate D2E/DX2 analytically ! ! D34 D(8,10,11,14) 179.7897 calculate D2E/DX2 analytically ! ! D35 D(13,10,11,7) -179.4852 calculate D2E/DX2 analytically ! ! D36 D(13,10,11,14) 0.2137 calculate D2E/DX2 analytically ! ! D37 D(16,15,17,4) -102.0954 calculate D2E/DX2 analytically ! ! D38 D(16,15,17,18) -134.3497 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.088132 0.496921 -0.022038 2 6 0 -3.239559 0.162134 -0.693496 3 6 0 -3.467526 -1.190848 -1.193477 4 6 0 -2.548296 -2.183367 -0.987103 5 1 0 -4.024921 2.199452 -0.691625 6 1 0 -1.506389 -0.223521 0.541003 7 6 0 -4.204257 1.192814 -1.068119 8 6 0 -4.624796 -1.419797 -2.053049 9 1 0 -2.585870 -3.125341 -1.520708 10 6 0 -5.493742 -0.426798 -2.354837 11 6 0 -5.275620 0.912310 -1.847153 12 1 0 -4.764952 -2.431636 -2.434425 13 1 0 -6.365160 -0.597069 -2.983315 14 1 0 -5.999511 1.680737 -2.118905 15 16 0 -0.670431 0.153778 -1.833536 16 8 0 -0.940222 1.228158 -2.731351 17 8 0 -0.926097 -1.269470 -1.963348 18 1 0 -1.800201 -2.163374 -0.202121 19 1 0 -1.889677 1.517012 0.281747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374308 0.000000 3 C 2.474583 1.460312 0.000000 4 C 2.885662 2.462809 1.368454 0.000000 5 H 2.664228 2.183451 3.472273 4.634310 0.000000 6 H 1.083733 2.162544 2.791092 2.694749 3.705829 7 C 2.461003 1.460577 2.498066 3.761299 1.089600 8 C 3.772728 2.503951 1.459642 2.455836 3.913092 9 H 3.951523 3.452403 2.150967 1.083264 5.577783 10 C 4.230058 2.861509 2.457251 3.692138 3.438153 11 C 3.696441 2.457485 2.849522 4.214404 2.134532 12 H 4.643428 3.476392 2.182389 2.658936 5.003196 13 H 5.315914 3.948296 3.457221 4.590169 4.306865 14 H 4.593164 3.457641 3.938701 5.303127 2.491024 15 S 2.325757 2.810726 3.168822 3.115296 4.091619 16 O 3.031960 3.252109 3.821506 4.155334 3.823514 17 O 2.870391 3.002353 2.656642 2.102330 4.822179 18 H 2.681885 2.778704 2.169923 1.084548 4.921712 19 H 1.082708 2.146852 3.463871 3.966934 2.443858 6 7 8 9 10 6 H 0.000000 7 C 3.445833 0.000000 8 C 4.229023 2.823593 0.000000 9 H 3.719743 4.633625 2.710993 0.000000 10 C 4.932159 2.437532 1.353584 4.053841 0.000000 11 C 4.604400 1.354030 2.429957 4.862504 1.448631 12 H 4.934285 3.913798 1.090371 2.462621 2.134677 13 H 6.013984 3.397229 2.138023 4.776443 1.087817 14 H 5.557828 2.136623 3.392269 5.925299 2.180177 15 S 2.545509 3.762098 4.261611 3.810432 4.886016 16 O 3.624392 3.663538 4.587793 4.809030 4.859546 17 O 2.775342 4.196500 3.702839 2.528841 4.661195 18 H 2.097996 4.218227 3.457916 1.811444 4.614340 19 H 1.800994 2.698985 4.642951 5.028417 4.870242 11 12 13 14 15 11 C 0.000000 12 H 3.433314 0.000000 13 H 2.180868 2.495513 0.000000 14 H 1.090113 4.305264 2.463596 0.000000 15 S 4.667261 4.879604 5.857961 5.550868 0.000000 16 O 4.435904 5.301963 5.729301 5.116280 1.425886 17 O 4.867445 4.038484 5.574573 5.870899 1.451844 18 H 4.923871 3.720873 5.570207 6.007118 3.050753 19 H 4.045058 5.588973 5.929580 4.762423 2.796317 16 17 18 19 16 O 0.000000 17 O 2.613077 0.000000 18 H 4.317298 2.159872 0.000000 19 H 3.172327 3.705863 3.713136 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.678420 -0.621087 1.546068 2 6 0 0.489665 -0.335368 0.880739 3 6 0 0.762434 0.998453 0.352506 4 6 0 -0.129790 2.021588 0.525128 5 1 0 1.215385 -2.393869 0.938735 6 1 0 -1.245206 0.128756 2.085482 7 6 0 1.428099 -1.401874 0.541338 8 6 0 1.935378 1.173850 -0.498373 9 1 0 -0.058897 2.949385 -0.029515 10 6 0 2.778391 0.149458 -0.766960 11 6 0 2.515780 -1.170603 -0.231230 12 1 0 2.109137 2.172059 -0.901233 13 1 0 3.661340 0.279843 -1.388850 14 1 0 3.220004 -1.965697 -0.476669 15 16 0 -2.065271 -0.279591 -0.289462 16 8 0 -1.816847 -1.381949 -1.159084 17 8 0 -1.766898 1.132284 -0.448939 18 1 0 -0.886850 2.041475 1.301471 19 1 0 -0.909826 -1.627672 1.870865 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575508 0.8108481 0.6889747 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0703527109 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\DA TS exo\pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.540825519158E-02 A.U. after 2 cycles NFock= 1 Conv=0.36D-09 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.02D-01 Max=4.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.74D-02 Max=8.74D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.71D-02 Max=2.46D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.80D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.34D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.81D-04 Max=3.16D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=9.92D-05 Max=9.23D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=3.76D-05 Max=3.27D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.29D-06 Max=1.00D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=2.41D-06 Max=2.62D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=6.32D-07 Max=5.57D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.27D-07 Max=9.94D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.43D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.31D-09 Max=4.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 106.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16687 -1.09743 -1.08153 -1.01590 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84633 -0.77303 -0.74641 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56412 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51715 -0.51029 -0.49621 Alpha occ. eigenvalues -- -0.47865 -0.45413 -0.43962 -0.43348 -0.42443 Alpha occ. eigenvalues -- -0.39985 -0.37825 -0.34187 -0.31061 Alpha virt. eigenvalues -- -0.03545 -0.00814 0.02267 0.03184 0.04514 Alpha virt. eigenvalues -- 0.09322 0.10419 0.14093 0.14312 0.15867 Alpha virt. eigenvalues -- 0.16929 0.18169 0.18731 0.19371 0.20682 Alpha virt. eigenvalues -- 0.20816 0.21282 0.21435 0.21470 0.22320 Alpha virt. eigenvalues -- 0.22498 0.22677 0.23313 0.28456 0.29399 Alpha virt. eigenvalues -- 0.30003 0.30519 0.33596 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.529699 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.808391 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.142064 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.101284 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.838216 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826682 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.243050 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.079207 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852581 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.209105 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.058265 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856490 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.846395 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.857458 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.808465 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.621916 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.645431 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848900 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.826400 Mulliken charges: 1 1 C -0.529699 2 C 0.191609 3 C -0.142064 4 C -0.101284 5 H 0.161784 6 H 0.173318 7 C -0.243050 8 C -0.079207 9 H 0.147419 10 C -0.209105 11 C -0.058265 12 H 0.143510 13 H 0.153605 14 H 0.142542 15 S 1.191535 16 O -0.621916 17 O -0.645431 18 H 0.151100 19 H 0.173600 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.182781 2 C 0.191609 3 C -0.142064 4 C 0.197235 7 C -0.081266 8 C 0.064303 10 C -0.055501 11 C 0.084277 15 S 1.191535 16 O -0.621916 17 O -0.645431 APT charges: 1 1 C -0.820331 2 C 0.421922 3 C -0.389631 4 C 0.035887 5 H 0.181021 6 H 0.186395 7 C -0.377357 8 C 0.002444 9 H 0.187637 10 C -0.389005 11 C 0.092297 12 H 0.161252 13 H 0.194637 14 H 0.172856 15 S 1.084093 16 O -0.584917 17 O -0.518950 18 H 0.133595 19 H 0.226145 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.407791 2 C 0.421922 3 C -0.389631 4 C 0.357120 7 C -0.196335 8 C 0.163695 10 C -0.194369 11 C 0.265154 15 S 1.084093 16 O -0.584917 17 O -0.518950 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4326 Y= 1.3991 Z= 2.4964 Tot= 2.8942 N-N= 3.410703527109D+02 E-N=-6.107206783234D+02 KE=-3.438872497902D+01 Exact polarizability: 132.280 -0.509 127.144 -18.880 -2.742 60.008 Approx polarizability: 99.500 -5.261 124.263 -19.009 1.584 50.926 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -334.3257 -1.4584 -0.5778 -0.0209 0.4914 0.8871 Low frequencies --- 1.4790 63.4859 84.1720 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 42.2405721 16.0700695 44.7074550 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 -- -334.3257 63.4859 84.1720 Red. masses -- 7.0703 7.4439 5.2903 Frc consts -- 0.4656 0.0177 0.0221 IR Inten -- 32.7519 1.6148 0.0351 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.01 0.26 0.03 -0.04 -0.10 0.05 -0.08 -0.05 2 6 0.00 0.00 0.06 0.03 -0.02 -0.10 0.06 -0.05 -0.01 3 6 0.03 0.07 0.04 0.06 0.01 -0.02 -0.01 -0.06 -0.08 4 6 0.32 0.17 0.22 0.01 -0.02 -0.07 0.01 -0.06 -0.03 5 1 0.00 -0.02 -0.02 -0.04 -0.05 -0.29 0.30 0.05 0.31 6 1 -0.03 0.04 -0.06 0.07 -0.06 -0.03 -0.01 -0.10 -0.09 7 6 0.01 -0.02 -0.02 0.03 -0.01 -0.15 0.20 0.02 0.17 8 6 0.05 0.01 -0.01 0.16 0.09 0.15 -0.06 -0.07 -0.16 9 1 0.44 0.26 0.40 0.04 0.00 -0.04 -0.04 -0.06 -0.05 10 6 0.00 0.00 -0.02 0.21 0.11 0.18 0.06 -0.01 -0.01 11 6 -0.01 -0.02 -0.01 0.12 0.06 0.00 0.22 0.04 0.20 12 1 0.05 0.00 -0.02 0.21 0.12 0.26 -0.18 -0.11 -0.32 13 1 0.00 -0.04 -0.04 0.30 0.18 0.32 0.03 -0.01 -0.04 14 1 0.00 -0.01 -0.02 0.13 0.07 -0.01 0.34 0.10 0.38 15 16 -0.09 -0.01 -0.13 -0.10 0.02 0.04 -0.08 0.02 0.00 16 8 -0.03 -0.05 -0.02 -0.42 -0.14 0.16 -0.17 0.14 -0.16 17 8 -0.30 -0.10 -0.15 0.08 -0.04 -0.14 -0.11 0.04 0.13 18 1 -0.05 0.00 -0.14 -0.04 -0.05 -0.12 0.09 -0.04 0.05 19 1 0.15 0.02 0.25 0.03 -0.06 -0.15 0.08 -0.09 -0.04 4 5 6 A A A Frequencies -- 115.2320 176.8478 224.0697 Red. masses -- 6.5545 8.9210 4.8695 Frc consts -- 0.0513 0.1644 0.1440 IR Inten -- 2.6443 1.3545 19.2855 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.08 0.06 -0.01 -0.16 -0.08 0.20 -0.03 0.31 2 6 0.03 -0.02 0.13 -0.03 -0.15 -0.10 0.07 -0.05 0.12 3 6 -0.03 -0.01 0.13 -0.08 -0.11 -0.06 -0.07 -0.07 -0.01 4 6 -0.04 -0.03 0.19 -0.03 -0.11 0.09 -0.20 -0.15 -0.20 5 1 0.25 0.06 0.29 0.09 -0.10 -0.12 0.03 -0.08 -0.09 6 1 -0.08 -0.12 0.01 0.01 -0.20 0.00 0.14 -0.01 0.19 7 6 0.10 0.03 0.15 0.06 -0.08 -0.07 0.04 -0.06 -0.03 8 6 -0.16 0.01 -0.05 -0.11 -0.05 -0.09 -0.02 -0.01 0.08 9 1 -0.06 0.00 0.23 -0.01 -0.03 0.22 -0.27 -0.22 -0.34 10 6 -0.19 0.02 -0.17 0.03 0.04 0.02 0.02 0.03 0.06 11 6 -0.02 0.04 -0.02 0.14 0.03 0.08 -0.02 -0.03 -0.09 12 1 -0.25 0.00 -0.11 -0.24 -0.07 -0.18 0.00 0.03 0.16 13 1 -0.32 0.01 -0.36 0.04 0.10 0.05 0.08 0.10 0.16 14 1 0.01 0.08 -0.03 0.27 0.11 0.19 -0.08 -0.03 -0.24 15 16 0.08 0.07 -0.10 -0.10 0.18 -0.03 0.02 0.06 -0.01 16 8 -0.21 -0.10 0.04 0.31 -0.05 0.38 -0.01 0.11 -0.06 17 8 0.28 0.01 -0.18 -0.10 0.16 -0.18 -0.05 0.06 -0.11 18 1 -0.02 -0.08 0.20 -0.03 -0.19 0.09 -0.15 -0.06 -0.15 19 1 0.02 -0.10 0.00 -0.04 -0.19 -0.19 0.21 -0.01 0.37 7 8 9 A A A Frequencies -- 242.7470 295.1706 304.8085 Red. masses -- 3.9101 14.1811 9.0835 Frc consts -- 0.1358 0.7280 0.4972 IR Inten -- 0.1958 60.4048 70.8374 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.13 -0.03 -0.01 0.03 -0.08 -0.18 -0.16 2 6 0.09 0.02 0.09 -0.04 -0.04 -0.02 -0.04 -0.02 -0.04 3 6 0.10 0.02 0.11 0.01 -0.01 0.04 -0.06 0.02 0.03 4 6 -0.02 -0.04 -0.09 0.09 0.02 0.09 0.04 0.09 -0.04 5 1 0.28 0.10 0.37 -0.02 -0.03 -0.10 0.06 0.02 0.14 6 1 -0.07 -0.08 -0.11 0.10 0.00 0.15 -0.05 -0.33 0.09 7 6 0.15 0.05 0.16 -0.02 0.00 -0.04 0.01 -0.01 0.05 8 6 0.14 0.04 0.16 -0.05 0.01 -0.05 -0.01 -0.01 0.07 9 1 -0.04 -0.09 -0.18 0.20 0.09 0.21 0.22 0.11 0.02 10 6 -0.04 -0.04 -0.13 -0.02 0.04 -0.03 -0.07 -0.04 -0.02 11 6 -0.03 -0.03 -0.12 0.04 0.06 0.06 -0.01 -0.03 0.02 12 1 0.27 0.09 0.36 -0.15 -0.01 -0.15 0.04 0.00 0.11 13 1 -0.14 -0.07 -0.27 -0.07 0.02 -0.11 -0.12 -0.04 -0.09 14 1 -0.12 -0.07 -0.25 0.12 0.09 0.15 0.03 -0.01 0.07 15 16 -0.12 0.01 -0.01 -0.21 -0.09 0.32 0.31 0.01 0.18 16 8 0.06 0.01 0.03 0.15 0.34 -0.22 -0.12 0.06 -0.02 17 8 -0.08 0.01 -0.03 0.27 -0.22 -0.48 -0.34 0.09 -0.25 18 1 -0.07 -0.01 -0.14 -0.09 -0.07 -0.09 -0.18 0.11 -0.26 19 1 -0.05 -0.07 -0.24 -0.01 0.00 0.07 -0.02 -0.27 -0.36 10 11 12 A A A Frequencies -- 348.8113 420.3204 434.7591 Red. masses -- 2.7528 2.6376 2.5783 Frc consts -- 0.1973 0.2745 0.2871 IR Inten -- 15.3589 2.7176 9.3359 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.24 -0.05 0.11 -0.11 -0.05 -0.08 0.02 -0.02 2 6 0.06 -0.01 -0.04 0.06 0.15 -0.01 -0.03 -0.07 0.03 3 6 0.05 -0.01 -0.03 -0.01 0.13 -0.09 -0.09 -0.11 -0.12 4 6 -0.10 -0.17 0.16 -0.11 0.02 0.09 0.10 0.02 0.02 5 1 0.03 -0.01 0.04 -0.12 0.10 0.12 0.26 0.04 0.27 6 1 0.12 0.43 -0.14 -0.06 -0.33 0.07 -0.09 0.11 -0.14 7 6 0.03 -0.03 0.01 -0.03 0.06 0.06 0.10 0.02 0.13 8 6 0.05 0.01 -0.01 0.03 -0.01 -0.09 -0.06 -0.01 -0.05 9 1 -0.29 -0.05 0.34 -0.32 0.10 0.21 0.21 0.04 0.08 10 6 0.02 -0.02 -0.01 0.04 -0.07 0.10 0.08 0.08 0.10 11 6 0.02 -0.02 -0.01 -0.07 -0.10 -0.03 -0.09 0.01 -0.15 12 1 0.06 0.01 0.01 0.10 -0.07 -0.17 -0.07 0.03 0.02 13 1 0.02 -0.04 -0.02 0.16 -0.09 0.26 0.29 0.19 0.41 14 1 0.02 -0.02 -0.02 -0.22 -0.19 -0.15 -0.26 -0.05 -0.46 15 16 0.03 -0.01 0.02 -0.02 0.00 0.01 0.01 0.00 0.01 16 8 -0.03 0.00 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 17 8 -0.09 0.02 -0.07 0.02 -0.01 -0.03 0.01 -0.01 -0.01 18 1 -0.04 -0.44 0.24 -0.01 -0.21 0.20 0.11 0.07 0.03 19 1 -0.17 0.34 0.15 0.32 -0.22 -0.22 -0.11 0.07 0.12 13 14 15 A A A Frequencies -- 448.0919 490.1349 558.0348 Red. masses -- 2.8211 4.8943 6.7865 Frc consts -- 0.3337 0.6927 1.2451 IR Inten -- 6.1209 0.6728 1.6903 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.03 -0.07 0.13 0.12 -0.13 -0.14 0.03 0.10 2 6 0.12 0.03 0.21 0.16 -0.04 -0.11 -0.14 0.07 0.05 3 6 0.11 0.01 0.19 -0.15 0.10 0.08 -0.15 0.04 0.07 4 6 0.03 -0.02 -0.02 -0.07 0.21 0.00 -0.12 0.10 0.07 5 1 -0.19 -0.09 -0.37 0.05 -0.11 0.03 0.13 0.30 -0.09 6 1 -0.04 0.01 -0.02 0.27 0.30 -0.23 -0.14 0.03 0.10 7 6 -0.02 -0.01 -0.06 0.13 -0.16 -0.02 0.11 0.30 -0.15 8 6 -0.09 -0.05 -0.12 -0.17 -0.04 0.10 -0.02 -0.34 0.11 9 1 -0.07 -0.16 -0.26 0.12 0.15 -0.09 -0.07 0.11 0.10 10 6 0.07 0.04 0.07 -0.16 -0.05 0.14 0.22 -0.12 -0.12 11 6 0.00 0.01 -0.03 0.11 -0.18 -0.05 0.24 -0.08 -0.14 12 1 -0.36 -0.14 -0.46 -0.10 -0.08 0.02 -0.01 -0.31 0.13 13 1 0.09 0.07 0.10 -0.16 0.12 0.15 0.17 0.14 -0.13 14 1 -0.13 -0.04 -0.23 0.16 -0.07 -0.18 0.10 -0.23 0.00 15 16 -0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 16 8 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 17 8 -0.06 0.01 -0.03 0.03 -0.01 0.01 0.00 0.00 -0.01 18 1 0.08 0.11 0.02 -0.14 0.40 -0.09 -0.13 0.12 0.07 19 1 -0.17 0.00 -0.23 -0.02 0.21 0.01 -0.11 0.03 0.13 16 17 18 A A A Frequencies -- 703.0169 711.1353 747.8720 Red. masses -- 1.1948 2.2540 1.1282 Frc consts -- 0.3479 0.6716 0.3718 IR Inten -- 23.6481 0.2092 5.8735 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.02 -0.01 -0.06 0.01 0.05 0.03 2 6 -0.02 -0.01 -0.04 0.12 0.04 0.20 0.03 0.01 0.05 3 6 0.04 0.02 0.05 -0.12 -0.05 -0.17 -0.03 -0.02 -0.04 4 6 -0.04 -0.04 -0.05 0.00 0.02 0.00 0.00 0.00 -0.01 5 1 -0.01 0.00 0.00 -0.32 -0.15 -0.53 0.05 0.02 0.07 6 1 -0.03 0.01 -0.06 -0.28 -0.02 -0.30 0.35 -0.04 0.49 7 6 0.01 0.01 0.02 0.00 -0.01 -0.01 -0.01 0.00 -0.01 8 6 0.01 0.00 -0.01 0.02 0.01 0.03 -0.01 -0.01 -0.01 9 1 0.36 0.21 0.41 0.18 0.17 0.29 0.15 0.09 0.18 10 6 0.03 0.01 0.02 -0.02 -0.01 -0.04 -0.01 0.00 -0.01 11 6 -0.01 0.00 -0.01 0.04 0.01 0.05 0.00 0.00 -0.01 12 1 -0.17 -0.08 -0.27 0.13 0.06 0.21 0.06 0.03 0.11 13 1 -0.05 -0.04 -0.10 -0.12 -0.04 -0.18 0.06 0.03 0.10 14 1 -0.10 -0.04 -0.13 -0.04 -0.02 -0.08 0.06 0.03 0.09 15 16 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 16 8 0.00 0.01 0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 17 8 0.02 0.00 0.03 0.01 -0.01 0.01 0.01 -0.01 0.01 18 1 -0.46 -0.23 -0.45 -0.09 -0.11 -0.08 -0.12 -0.07 -0.12 19 1 0.06 0.02 0.11 0.10 0.02 0.10 -0.35 -0.08 -0.59 19 20 21 A A A Frequencies -- 812.6048 821.9341 853.9554 Red. masses -- 1.2639 5.8120 2.9222 Frc consts -- 0.4917 2.3134 1.2556 IR Inten -- 41.4535 3.1854 32.9011 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 0.14 0.00 -0.09 -0.10 -0.07 0.07 2 6 -0.03 -0.01 -0.05 0.10 -0.05 -0.06 -0.06 -0.10 0.07 3 6 -0.02 -0.01 -0.05 -0.10 0.03 0.05 -0.01 0.14 -0.01 4 6 0.01 0.02 0.01 -0.11 0.11 0.05 -0.07 0.13 -0.01 5 1 -0.13 -0.05 -0.20 0.01 -0.23 -0.01 0.17 -0.18 0.00 6 1 0.20 0.00 0.24 0.30 0.15 -0.12 -0.11 0.12 -0.17 7 6 0.03 0.01 0.05 -0.10 -0.17 0.12 0.05 -0.16 0.00 8 6 0.04 0.02 0.05 0.02 -0.23 0.06 0.10 0.08 -0.08 9 1 -0.09 -0.02 -0.06 -0.02 0.05 -0.05 -0.52 0.13 -0.02 10 6 0.03 0.01 0.05 0.28 0.04 -0.20 0.06 0.01 -0.03 11 6 0.03 0.01 0.04 -0.22 0.26 0.08 0.03 -0.03 -0.01 12 1 -0.17 -0.07 -0.26 -0.10 -0.16 0.13 0.15 0.03 -0.18 13 1 -0.33 -0.13 -0.48 0.26 -0.07 -0.19 0.06 -0.13 -0.06 14 1 -0.27 -0.12 -0.43 -0.28 0.16 0.11 0.10 0.05 -0.08 15 16 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 0.03 -0.01 16 8 0.00 -0.02 -0.01 0.00 -0.01 0.00 -0.01 0.08 0.05 17 8 0.00 0.02 -0.01 0.00 0.01 -0.01 0.00 -0.13 0.02 18 1 0.16 0.05 0.15 -0.13 0.29 0.03 -0.12 -0.15 -0.03 19 1 -0.11 -0.02 -0.13 0.04 0.05 -0.02 -0.55 0.02 -0.03 22 23 24 A A A Frequencies -- 894.0108 898.2280 948.7142 Red. masses -- 2.9150 1.9569 1.5132 Frc consts -- 1.3727 0.9302 0.8024 IR Inten -- 60.3725 42.7974 4.0247 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.05 -0.05 0.04 0.00 -0.01 -0.04 0.09 0.02 2 6 0.03 0.04 0.01 -0.04 -0.01 -0.09 -0.02 0.02 0.00 3 6 -0.04 -0.06 -0.05 0.03 0.00 0.05 -0.02 -0.01 0.00 4 6 0.05 -0.07 0.00 0.01 -0.05 0.01 -0.07 -0.04 0.09 5 1 0.19 0.19 0.42 -0.35 -0.06 -0.46 0.10 -0.04 0.11 6 1 -0.20 -0.02 -0.25 0.10 0.07 -0.03 -0.34 -0.27 0.13 7 6 -0.07 0.05 -0.08 0.04 0.08 0.08 0.01 -0.08 -0.02 8 6 -0.02 -0.05 0.11 -0.06 -0.03 -0.05 0.03 0.04 -0.08 9 1 -0.08 -0.16 -0.16 -0.01 -0.13 -0.15 0.32 -0.21 -0.22 10 6 0.02 0.02 0.07 -0.05 -0.02 -0.05 0.05 0.02 0.00 11 6 -0.04 0.01 -0.02 0.03 0.02 0.07 0.04 -0.02 0.02 12 1 -0.31 -0.11 -0.19 0.23 0.10 0.41 0.16 0.09 0.12 13 1 -0.26 0.00 -0.33 0.15 0.08 0.25 -0.04 -0.12 -0.15 14 1 0.02 0.02 0.17 -0.26 -0.12 -0.30 -0.03 -0.02 -0.17 15 16 0.04 0.04 -0.03 0.02 0.03 -0.02 0.00 0.00 0.00 16 8 -0.02 0.13 0.09 -0.01 0.07 0.05 0.00 0.00 0.00 17 8 -0.01 -0.21 0.02 -0.01 -0.12 0.02 0.00 -0.01 0.00 18 1 0.01 -0.10 -0.04 -0.10 0.00 -0.10 -0.22 0.48 -0.12 19 1 0.03 -0.02 -0.30 -0.09 0.01 -0.10 0.28 -0.07 -0.16 25 26 27 A A A Frequencies -- 958.9956 962.0366 985.2735 Red. masses -- 1.5531 1.5213 1.6856 Frc consts -- 0.8416 0.8296 0.9641 IR Inten -- 3.9210 2.9291 2.9963 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.12 0.02 0.00 0.02 0.01 0.01 -0.01 0.00 2 6 -0.03 0.01 -0.04 0.00 0.00 0.00 0.01 0.00 0.02 3 6 0.02 0.00 0.00 0.04 0.02 0.03 -0.01 -0.01 -0.02 4 6 0.03 0.03 -0.05 0.04 0.03 -0.07 -0.01 0.00 0.01 5 1 -0.06 -0.16 -0.21 0.22 0.03 0.27 0.21 0.10 0.34 6 1 -0.37 -0.34 0.22 -0.13 -0.08 0.00 -0.01 0.04 -0.08 7 6 0.05 -0.09 0.06 -0.03 -0.05 -0.06 -0.06 -0.01 -0.09 8 6 0.00 -0.03 0.08 -0.10 -0.07 -0.06 0.05 0.02 0.06 9 1 -0.19 0.11 0.11 -0.22 0.16 0.17 0.03 -0.01 -0.01 10 6 -0.02 0.01 -0.06 0.03 0.02 0.05 -0.07 -0.03 -0.11 11 6 0.00 0.01 -0.02 0.04 0.04 0.05 0.08 0.03 0.13 12 1 -0.23 -0.09 -0.17 0.25 0.10 0.49 -0.16 -0.07 -0.25 13 1 0.14 0.19 0.22 -0.19 0.03 -0.25 0.27 0.09 0.41 14 1 0.13 0.11 -0.03 -0.17 -0.03 -0.33 -0.36 -0.16 -0.51 15 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 16 8 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 17 8 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.01 0.00 18 1 0.14 -0.24 0.09 0.10 -0.36 0.03 0.00 0.05 0.01 19 1 0.39 -0.10 -0.21 0.10 -0.02 -0.04 -0.07 0.01 -0.02 28 29 30 A A A Frequencies -- 1037.4702 1054.8155 1106.1931 Red. masses -- 1.3556 1.2913 1.7957 Frc consts -- 0.8597 0.8465 1.2947 IR Inten -- 112.1942 6.1849 5.2041 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.01 -0.08 -0.01 0.01 -0.02 0.00 0.02 0.00 2 6 0.03 0.01 0.04 0.00 0.00 0.01 0.01 -0.04 0.00 3 6 0.00 0.00 0.00 -0.02 -0.01 -0.04 0.02 0.02 -0.02 4 6 0.00 0.02 0.00 0.09 0.03 0.08 -0.01 -0.01 0.01 5 1 0.07 0.00 0.07 0.00 0.00 -0.01 0.50 -0.15 -0.30 6 1 0.46 -0.05 0.56 0.05 -0.01 0.08 -0.05 -0.03 0.00 7 6 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.03 0.05 -0.03 8 6 0.00 0.01 -0.01 -0.01 -0.01 0.01 0.01 -0.06 0.01 9 1 0.01 0.03 0.03 -0.43 -0.23 -0.41 0.05 -0.02 -0.02 10 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.10 -0.11 0.09 11 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.04 0.16 -0.02 12 1 0.02 0.01 0.00 -0.04 -0.02 -0.02 0.46 -0.25 -0.25 13 1 0.01 -0.01 0.01 -0.01 0.04 0.01 -0.03 -0.32 0.11 14 1 0.00 0.01 -0.04 0.00 0.00 0.00 0.07 0.27 -0.12 15 16 0.00 0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 16 8 -0.01 0.04 0.03 0.01 -0.04 -0.03 0.00 0.00 0.00 17 8 -0.02 -0.07 0.00 0.02 0.04 0.01 0.00 0.00 0.00 18 1 0.02 0.01 0.03 -0.50 -0.29 -0.47 -0.02 0.05 0.00 19 1 0.39 0.06 0.52 0.08 0.00 0.05 0.05 -0.02 -0.04 31 32 33 A A A Frequencies -- 1167.2142 1185.6989 1194.5060 Red. masses -- 1.3589 13.4825 1.0618 Frc consts -- 1.0908 11.1678 0.8926 IR Inten -- 6.2798 185.4668 2.8518 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.01 0.00 -0.01 -0.03 0.00 0.01 0.00 2 6 -0.02 0.08 0.00 -0.01 0.01 0.01 0.01 -0.04 0.00 3 6 0.05 0.05 -0.06 0.00 0.05 0.00 0.02 0.03 -0.02 4 6 0.00 -0.04 0.02 -0.04 -0.07 -0.04 -0.01 0.00 0.01 5 1 -0.28 0.06 0.16 -0.05 0.03 0.07 0.24 -0.12 -0.12 6 1 0.05 0.04 -0.02 -0.01 0.01 -0.04 -0.03 -0.03 0.02 7 6 -0.01 -0.06 0.02 -0.01 -0.01 0.00 -0.02 0.00 0.01 8 6 -0.01 -0.07 0.03 0.00 -0.03 0.01 -0.01 0.01 0.00 9 1 0.16 -0.09 -0.07 0.16 0.01 0.11 0.03 -0.01 -0.01 10 6 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 11 6 0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 12 1 0.27 -0.17 -0.14 0.22 -0.11 -0.12 0.25 -0.09 -0.15 13 1 -0.13 0.54 -0.06 -0.07 0.31 -0.04 -0.14 0.62 -0.08 14 1 0.31 0.38 -0.31 0.06 0.08 -0.05 -0.34 -0.41 0.34 15 16 0.00 -0.01 -0.01 -0.01 0.40 0.16 0.00 -0.01 0.00 16 8 0.00 0.02 0.01 0.10 -0.44 -0.35 0.00 0.01 0.01 17 8 0.00 0.01 0.00 -0.06 -0.34 0.05 0.00 0.00 0.00 18 1 -0.02 0.05 -0.02 0.21 0.15 0.18 -0.01 0.04 0.00 19 1 -0.18 0.03 0.09 0.01 0.03 0.13 0.02 -0.01 -0.01 34 35 36 A A A Frequencies -- 1272.7779 1307.3353 1322.7366 Red. masses -- 1.3230 1.1621 1.1882 Frc consts -- 1.2628 1.1702 1.2249 IR Inten -- 1.4709 20.4109 25.6666 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.01 -0.02 0.00 0.01 -0.02 -0.01 0.01 2 6 -0.04 0.10 0.00 -0.04 -0.02 0.03 -0.03 0.06 0.01 3 6 0.06 0.05 -0.06 -0.03 -0.04 0.03 -0.04 0.03 0.02 4 6 -0.01 -0.03 0.02 0.00 0.00 -0.01 -0.02 0.02 0.00 5 1 0.57 -0.27 -0.30 0.07 -0.03 -0.04 0.08 -0.06 -0.04 6 1 0.09 0.11 -0.05 0.30 0.44 -0.26 0.13 0.20 -0.10 7 6 -0.01 -0.03 0.01 -0.03 0.03 0.01 0.01 -0.04 0.00 8 6 0.00 -0.03 0.01 0.04 0.02 -0.03 -0.03 0.01 0.02 9 1 0.10 -0.05 -0.03 -0.18 0.08 0.12 0.47 -0.22 -0.32 10 6 -0.01 -0.02 0.01 0.01 -0.01 -0.01 0.01 0.05 -0.02 11 6 -0.01 -0.03 0.01 -0.01 -0.04 0.01 0.01 -0.02 0.00 12 1 -0.54 0.19 0.31 0.08 0.00 -0.05 0.20 -0.07 -0.11 13 1 -0.03 0.08 0.00 -0.03 0.19 -0.03 0.07 -0.20 0.01 14 1 0.05 0.04 -0.04 0.14 0.15 -0.13 -0.05 -0.10 0.06 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.08 -0.01 -0.03 0.14 -0.03 0.12 -0.58 0.16 19 1 -0.07 0.00 0.02 0.52 -0.24 -0.34 0.14 -0.08 -0.10 37 38 39 A A A Frequencies -- 1359.2700 1382.5683 1446.7170 Red. masses -- 1.8929 1.9373 6.5327 Frc consts -- 2.0606 2.1818 8.0559 IR Inten -- 5.7113 11.0078 22.7545 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.03 0.04 0.07 0.00 -0.05 0.05 -0.03 -0.03 2 6 -0.04 0.09 0.01 -0.04 0.09 -0.01 -0.11 0.36 -0.02 3 6 0.08 0.04 -0.07 -0.06 -0.06 0.05 -0.23 -0.24 0.22 4 6 0.04 -0.07 0.00 0.06 -0.06 -0.02 0.05 0.00 -0.03 5 1 -0.20 0.04 0.12 0.42 -0.20 -0.22 -0.05 -0.02 0.04 6 1 0.15 0.24 -0.11 -0.04 -0.16 0.09 0.06 0.04 -0.02 7 6 0.08 -0.10 -0.02 -0.05 0.02 0.03 0.17 -0.18 -0.06 8 6 -0.09 -0.04 0.07 -0.05 0.03 0.03 0.20 0.03 -0.15 9 1 -0.24 0.08 0.20 -0.26 0.08 0.18 -0.22 0.05 0.11 10 6 -0.03 0.07 0.00 0.04 0.13 -0.06 -0.06 -0.16 0.08 11 6 0.04 0.06 -0.04 -0.01 -0.13 0.04 0.00 0.18 -0.05 12 1 0.13 -0.11 -0.05 0.46 -0.17 -0.25 -0.01 0.05 0.00 13 1 0.08 -0.42 0.06 0.09 -0.17 -0.01 -0.15 0.39 -0.01 14 1 -0.25 -0.31 0.25 0.13 0.06 -0.10 -0.26 -0.20 0.23 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 1 -0.06 0.42 -0.13 0.00 0.18 -0.07 0.02 -0.11 0.01 19 1 0.14 -0.11 -0.10 -0.24 0.15 0.15 -0.23 0.12 0.10 40 41 42 A A A Frequencies -- 1575.1026 1650.0700 1661.7696 Red. masses -- 8.4107 9.6650 9.8381 Frc consts -- 12.2942 15.5045 16.0068 IR Inten -- 116.2529 76.2432 9.7887 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.10 -0.21 -0.32 -0.07 0.20 -0.08 -0.01 0.05 2 6 -0.34 -0.20 0.24 0.43 0.04 -0.24 0.08 0.02 -0.04 3 6 -0.21 0.38 0.00 -0.35 0.30 0.11 0.15 -0.18 -0.03 4 6 0.13 -0.25 -0.05 0.23 -0.27 -0.06 -0.14 0.16 0.04 5 1 -0.21 0.13 0.09 0.11 0.01 -0.06 0.05 0.15 -0.07 6 1 0.16 -0.15 0.15 -0.15 0.15 0.03 -0.05 0.04 0.02 7 6 0.16 0.00 -0.10 0.06 0.05 -0.06 0.31 0.07 -0.22 8 6 0.14 -0.11 -0.05 0.04 0.00 -0.02 0.24 -0.29 -0.08 9 1 0.08 -0.16 0.05 -0.07 -0.14 0.12 0.01 0.08 -0.06 10 6 -0.07 0.08 0.02 0.04 -0.02 -0.02 -0.21 0.40 0.03 11 6 -0.09 -0.02 0.06 -0.14 -0.04 0.10 -0.31 -0.18 0.25 12 1 -0.19 0.03 0.11 -0.07 0.03 0.03 0.03 -0.19 0.05 13 1 -0.07 0.08 0.01 0.00 0.11 -0.04 -0.17 0.10 0.09 14 1 -0.08 -0.02 0.05 -0.01 0.11 -0.02 -0.18 0.03 0.11 15 16 0.00 -0.02 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 17 8 0.04 0.06 0.01 0.01 0.01 0.00 0.00 0.00 0.00 18 1 0.21 0.06 0.01 0.18 0.04 -0.10 -0.11 -0.02 0.07 19 1 0.13 0.13 0.02 0.01 -0.19 0.00 0.00 -0.04 0.00 43 44 45 A A A Frequencies -- 1735.5318 2708.0582 2717.0648 Red. masses -- 9.6086 1.0961 1.0949 Frc consts -- 17.0520 4.7360 4.7624 IR Inten -- 37.2213 39.7713 50.7861 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.02 0.00 0.00 0.00 0.02 -0.08 -0.02 2 6 -0.09 0.03 0.05 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.09 -0.04 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.02 0.00 -0.05 -0.04 0.07 0.00 0.00 0.00 5 1 -0.04 0.18 -0.03 0.00 -0.01 0.00 -0.01 -0.06 0.02 6 1 0.01 0.01 0.01 0.00 0.01 0.00 -0.44 0.52 0.42 7 6 0.37 0.01 -0.24 0.00 0.00 0.00 0.00 0.01 0.00 8 6 -0.32 0.29 0.13 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.01 0.02 -0.01 0.01 0.53 -0.29 0.00 0.00 0.00 10 6 0.27 -0.32 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.34 -0.07 0.24 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.10 0.13 -0.10 -0.01 -0.05 0.02 0.00 -0.01 0.00 13 1 0.08 0.22 -0.12 0.01 0.00 -0.01 0.00 0.00 0.00 14 1 0.02 0.26 -0.08 0.00 0.00 0.00 -0.01 0.02 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.01 -0.02 0.56 -0.06 -0.56 -0.01 0.00 0.01 19 1 0.00 0.02 0.00 0.00 0.01 0.00 0.16 0.53 -0.20 46 47 48 A A A Frequencies -- 2744.2759 2747.3635 2756.1483 Red. masses -- 1.0702 1.0698 1.0723 Frc consts -- 4.7485 4.7575 4.7992 IR Inten -- 59.7990 53.2603 80.7554 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.08 0.37 -0.15 -0.07 -0.32 0.13 0.15 0.69 -0.28 6 1 -0.02 0.02 0.02 0.02 -0.02 -0.02 -0.06 0.08 0.06 7 6 -0.01 -0.03 0.01 0.01 0.02 -0.01 -0.01 -0.05 0.02 8 6 0.00 -0.04 0.01 -0.01 -0.05 0.02 0.00 -0.01 0.00 9 1 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.06 0.03 10 6 0.02 0.00 -0.02 0.01 -0.01 0.00 -0.03 0.00 0.02 11 6 -0.03 0.03 0.01 0.03 -0.03 -0.01 0.02 -0.03 0.00 12 1 0.09 0.55 -0.22 0.11 0.65 -0.26 0.02 0.13 -0.05 13 1 -0.30 -0.04 0.21 -0.12 -0.02 0.08 0.38 0.05 -0.27 14 1 0.37 -0.41 -0.13 -0.38 0.43 0.13 -0.25 0.28 0.09 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.03 0.00 -0.03 0.04 0.00 -0.04 0.04 0.00 -0.04 19 1 0.01 0.03 -0.01 0.00 0.00 0.00 -0.02 -0.08 0.02 49 50 51 A A A Frequencies -- 2761.8168 2765.5263 2775.8945 Red. masses -- 1.0582 1.0732 1.0533 Frc consts -- 4.7555 4.8362 4.7822 IR Inten -- 212.2284 203.1246 125.2159 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.04 0.02 -0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 -0.05 0.00 0.01 -0.02 0.00 0.01 -0.01 0.00 5 1 0.04 0.17 -0.07 -0.05 -0.22 0.09 -0.03 -0.15 0.06 6 1 0.03 -0.04 -0.03 0.10 -0.13 -0.09 -0.29 0.39 0.27 7 6 0.00 -0.01 0.01 0.01 0.02 -0.01 0.00 0.01 0.00 8 6 0.00 0.01 0.00 -0.01 -0.02 0.01 0.00 -0.01 0.00 9 1 0.04 0.61 -0.36 0.02 0.25 -0.15 0.01 0.15 -0.09 10 6 0.02 0.00 -0.01 -0.05 0.00 0.03 -0.01 0.00 0.01 11 6 0.01 -0.01 0.00 -0.02 0.02 0.01 -0.01 0.01 0.00 12 1 -0.01 -0.07 0.03 0.05 0.29 -0.12 0.01 0.08 -0.03 13 1 -0.23 -0.03 0.16 0.59 0.08 -0.41 0.10 0.01 -0.07 14 1 -0.14 0.16 0.05 0.21 -0.23 -0.07 0.08 -0.09 -0.03 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.38 0.01 0.40 -0.15 0.00 0.15 -0.09 0.00 0.10 19 1 0.02 0.08 -0.03 0.05 0.21 -0.07 -0.17 -0.70 0.23 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1088.799952225.745142619.45928 X 0.99948 -0.01444 -0.02898 Y 0.01347 0.99935 -0.03330 Z 0.02944 0.03289 0.99903 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07955 0.03891 0.03307 Rotational constants (GHZ): 1.65755 0.81085 0.68897 1 imaginary frequencies ignored. Zero-point vibrational energy 346560.5 (Joules/Mol) 82.82994 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.34 121.10 165.79 254.44 322.39 (Kelvin) 349.26 424.68 438.55 501.86 604.75 625.52 644.70 705.19 802.89 1011.48 1023.16 1076.02 1169.16 1182.58 1228.65 1286.28 1292.35 1364.99 1379.78 1384.15 1417.59 1492.69 1517.64 1591.56 1679.36 1705.95 1718.63 1831.24 1880.96 1903.12 1955.68 1989.20 2081.50 2266.22 2374.08 2390.91 2497.04 3896.29 3909.25 3948.40 3952.84 3965.48 3973.63 3978.97 3993.89 Zero-point correction= 0.131998 (Hartree/Particle) Thermal correction to Energy= 0.142191 Thermal correction to Enthalpy= 0.143135 Thermal correction to Gibbs Free Energy= 0.095970 Sum of electronic and zero-point Energies= 0.126590 Sum of electronic and thermal Energies= 0.136783 Sum of electronic and thermal Enthalpies= 0.137727 Sum of electronic and thermal Free Energies= 0.090562 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.226 38.186 99.268 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.230 Vibrational 87.449 32.225 27.773 Vibration 1 0.597 1.972 4.346 Vibration 2 0.601 1.960 3.791 Vibration 3 0.608 1.937 3.179 Vibration 4 0.628 1.871 2.361 Vibration 5 0.649 1.804 1.926 Vibration 6 0.659 1.775 1.783 Vibration 7 0.689 1.683 1.444 Vibration 8 0.696 1.665 1.390 Vibration 9 0.726 1.578 1.172 Vibration 10 0.783 1.426 0.891 Vibration 11 0.795 1.394 0.843 Vibration 12 0.807 1.365 0.802 Vibration 13 0.846 1.272 0.683 Vibration 14 0.914 1.122 0.528 Q Log10(Q) Ln(Q) Total Bot 0.719335D-44 -44.143069 -101.643172 Total V=0 0.372931D+17 16.571628 38.157585 Vib (Bot) 0.931651D-58 -58.030747 -133.620733 Vib (Bot) 1 0.325138D+01 0.512068 1.179080 Vib (Bot) 2 0.244508D+01 0.388293 0.894077 Vib (Bot) 3 0.177536D+01 0.249288 0.574006 Vib (Bot) 4 0.113695D+01 0.055742 0.128351 Vib (Bot) 5 0.881260D+00 -0.054896 -0.126402 Vib (Bot) 6 0.806742D+00 -0.093265 -0.214751 Vib (Bot) 7 0.646035D+00 -0.189744 -0.436902 Vib (Bot) 8 0.622223D+00 -0.206054 -0.474456 Vib (Bot) 9 0.529346D+00 -0.276261 -0.636114 Vib (Bot) 10 0.417649D+00 -0.379189 -0.873114 Vib (Bot) 11 0.399279D+00 -0.398724 -0.918096 Vib (Bot) 12 0.383298D+00 -0.416464 -0.958943 Vib (Bot) 13 0.338247D+00 -0.470767 -1.083980 Vib (Bot) 14 0.279050D+00 -0.554318 -1.276363 Vib (V=0) 0.483004D+03 2.683950 6.180024 Vib (V=0) 1 0.378960D+01 0.578593 1.332261 Vib (V=0) 2 0.299568D+01 0.476495 1.097171 Vib (V=0) 3 0.234443D+01 0.370037 0.852042 Vib (V=0) 4 0.174204D+01 0.241058 0.555056 Vib (V=0) 5 0.151322D+01 0.179903 0.414241 Vib (V=0) 6 0.144912D+01 0.161105 0.370958 Vib (V=0) 7 0.131692D+01 0.119560 0.275297 Vib (V=0) 8 0.129822D+01 0.113350 0.260997 Vib (V=0) 9 0.122815D+01 0.089252 0.205511 Vib (V=0) 10 0.115148D+01 0.061258 0.141051 Vib (V=0) 11 0.113986D+01 0.056852 0.130907 Vib (V=0) 12 0.113001D+01 0.053084 0.122230 Vib (V=0) 13 0.110366D+01 0.042837 0.098636 Vib (V=0) 14 0.107260D+01 0.030437 0.070084 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.901912D+06 5.955164 13.712272 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028296 -0.000011351 -0.000003952 2 6 -0.000021188 -0.000006739 -0.000027838 3 6 -0.000046810 0.000037844 0.000011580 4 6 0.000070484 -0.000013618 -0.000018664 5 1 -0.000001682 -0.000000848 0.000003051 6 1 -0.000005398 0.000002047 0.000002734 7 6 0.000009469 -0.000001782 0.000004855 8 6 0.000012040 -0.000004563 0.000012087 9 1 -0.000015024 -0.000006551 -0.000007255 10 6 -0.000004369 0.000012673 0.000001163 11 6 -0.000004598 -0.000007917 -0.000007785 12 1 -0.000000139 0.000000045 0.000000565 13 1 0.000000790 0.000000398 -0.000000565 14 1 -0.000000270 -0.000000326 0.000000481 15 16 -0.000001625 0.000050160 0.000011782 16 8 -0.000000638 -0.000000291 0.000000917 17 8 -0.000014331 -0.000049202 0.000013773 18 1 -0.000005618 0.000000668 0.000009447 19 1 0.000000610 -0.000000647 -0.000006377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070484 RMS 0.000017889 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000049624 RMS 0.000012871 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 --- -0.03929 0.00559 0.00704 0.00854 0.01075 Eigenvalues --- 0.01452 0.01750 0.01965 0.02274 0.02312 Eigenvalues --- 0.02665 0.02764 0.02889 0.03060 0.03300 Eigenvalues --- 0.03446 0.06442 0.07431 0.08136 0.08681 Eigenvalues --- 0.09755 0.10322 0.10870 0.10939 0.11147 Eigenvalues --- 0.11329 0.13958 0.14789 0.14970 0.16477 Eigenvalues --- 0.19692 0.24029 0.26149 0.26251 0.26429 Eigenvalues --- 0.26929 0.27281 0.27437 0.28033 0.28421 Eigenvalues --- 0.31178 0.40349 0.41843 0.44149 0.46898 Eigenvalues --- 0.49350 0.60794 0.64171 0.67700 0.70872 Eigenvalues --- 0.89988 Eigenvectors required to have negative eigenvalues: R9 D1 D15 D18 D2 1 0.70875 0.30530 -0.29618 -0.25693 0.23906 R20 R19 A27 R1 D4 1 0.17513 -0.14869 0.13245 -0.12612 -0.11691 Angle between quadratic step and forces= 91.74 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00029515 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59707 0.00001 0.00000 -0.00006 -0.00006 2.59701 R2 2.04796 0.00000 0.00000 -0.00002 -0.00002 2.04794 R3 2.04602 0.00000 0.00000 -0.00001 -0.00001 2.04602 R4 2.75959 -0.00003 0.00000 0.00004 0.00004 2.75963 R5 2.76009 -0.00001 0.00000 0.00002 0.00002 2.76011 R6 2.58600 0.00004 0.00000 -0.00002 -0.00002 2.58598 R7 2.75832 -0.00001 0.00000 0.00003 0.00003 2.75835 R8 2.04707 0.00001 0.00000 0.00003 0.00003 2.04710 R9 3.97283 -0.00002 0.00000 0.00130 0.00130 3.97413 R10 2.04950 0.00000 0.00000 -0.00002 -0.00002 2.04948 R11 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R12 2.55875 0.00001 0.00000 -0.00001 -0.00001 2.55873 R13 2.55790 0.00001 0.00000 -0.00001 -0.00001 2.55789 R14 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R15 2.73752 -0.00001 0.00000 0.00001 0.00001 2.73753 R16 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R17 2.06002 0.00000 0.00000 0.00000 0.00000 2.06001 R18 2.69453 0.00000 0.00000 -0.00003 -0.00003 2.69451 R19 2.74359 0.00005 0.00000 -0.00004 -0.00004 2.74355 R20 4.08157 -0.00001 0.00000 -0.00004 -0.00004 4.08153 A1 2.14317 0.00000 0.00000 0.00001 0.00001 2.14319 A2 2.11785 0.00000 0.00000 0.00002 0.00001 2.11786 A3 1.96294 0.00000 0.00000 0.00006 0.00006 1.96300 A4 2.12207 -0.00003 0.00000 0.00001 0.00001 2.12208 A5 2.10225 0.00002 0.00000 -0.00001 -0.00001 2.10224 A6 2.05203 0.00001 0.00000 0.00002 0.00002 2.05205 A7 2.11237 -0.00003 0.00000 0.00007 0.00007 2.11244 A8 2.06090 0.00000 0.00000 -0.00004 -0.00004 2.06087 A9 2.10322 0.00002 0.00000 -0.00004 -0.00004 2.10318 A10 2.13306 -0.00001 0.00000 -0.00013 -0.00013 2.13293 A11 1.70419 -0.00003 0.00000 0.00008 0.00008 1.70428 A12 2.16413 0.00000 0.00000 0.00003 0.00003 2.16416 A13 1.74775 0.00004 0.00000 0.00044 0.00044 1.74819 A14 1.97848 0.00000 0.00000 0.00011 0.00011 1.97860 A15 2.04272 0.00000 0.00000 -0.00001 -0.00001 2.04271 A16 2.12232 -0.00001 0.00000 0.00000 0.00000 2.12233 A17 2.11814 0.00000 0.00000 0.00001 0.00001 2.11815 A18 2.12375 0.00000 0.00000 0.00002 0.00002 2.12377 A19 2.04142 0.00000 0.00000 -0.00001 -0.00001 2.04141 A20 2.11796 0.00000 0.00000 -0.00001 -0.00001 2.11796 A21 2.09826 0.00000 0.00000 0.00001 0.00001 2.09827 A22 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A23 2.05758 0.00000 0.00000 -0.00001 -0.00001 2.05757 A24 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A25 2.12095 0.00000 0.00000 0.00001 0.00001 2.12096 A26 2.05360 0.00000 0.00000 0.00000 0.00000 2.05359 A27 2.27710 0.00000 0.00000 0.00005 0.00005 2.27715 A28 2.11824 -0.00002 0.00000 -0.00007 -0.00007 2.11817 A29 1.98676 -0.00002 0.00000 0.00021 0.00021 1.98698 D1 -0.47156 -0.00001 0.00000 0.00037 0.00037 -0.47120 D2 2.79845 0.00000 0.00000 0.00017 0.00017 2.79862 D3 3.06046 -0.00001 0.00000 0.00006 0.00006 3.06052 D4 0.04729 0.00000 0.00000 -0.00014 -0.00014 0.04716 D5 0.02194 0.00000 0.00000 -0.00040 -0.00040 0.02154 D6 -2.99615 0.00001 0.00000 -0.00035 -0.00035 -2.99649 D7 3.03866 0.00000 0.00000 -0.00021 -0.00021 3.03844 D8 0.02057 0.00000 0.00000 -0.00016 -0.00016 0.02041 D9 -0.12175 -0.00001 0.00000 0.00014 0.00014 -0.12161 D10 3.02124 -0.00001 0.00000 0.00021 0.00021 3.02145 D11 -3.13995 0.00000 0.00000 -0.00005 -0.00005 -3.14000 D12 0.00303 0.00000 0.00000 0.00003 0.00003 0.00306 D13 -2.90581 0.00001 0.00000 -0.00007 -0.00007 -2.90588 D14 -1.03609 0.00003 0.00000 0.00048 0.00048 -1.03562 D15 0.37609 0.00002 0.00000 -0.00019 -0.00019 0.37590 D16 0.10930 0.00000 0.00000 -0.00013 -0.00013 0.10917 D17 1.97901 0.00002 0.00000 0.00042 0.00042 1.97943 D18 -2.89199 0.00001 0.00000 -0.00024 -0.00024 -2.89224 D19 -0.03433 -0.00001 0.00000 0.00020 0.00020 -0.03413 D20 3.11801 0.00000 0.00000 0.00016 0.00016 3.11818 D21 -3.05309 0.00001 0.00000 0.00025 0.00025 -3.05284 D22 0.09925 0.00001 0.00000 0.00021 0.00021 0.09946 D23 0.69782 0.00000 0.00000 -0.00053 -0.00053 0.69728 D24 2.87561 -0.00001 0.00000 -0.00052 -0.00052 2.87509 D25 -0.01479 0.00000 0.00000 0.00007 0.00007 -0.01472 D26 3.13226 0.00000 0.00000 0.00001 0.00001 3.13227 D27 3.12825 0.00000 0.00000 0.00015 0.00015 3.12840 D28 -0.00788 0.00000 0.00000 0.00008 0.00008 -0.00780 D29 0.02346 0.00000 0.00000 -0.00010 -0.00010 0.02336 D30 -3.12584 0.00000 0.00000 -0.00008 -0.00008 -3.12592 D31 -3.12935 0.00000 0.00000 -0.00007 -0.00007 -3.12942 D32 0.00454 0.00000 0.00000 -0.00005 -0.00005 0.00449 D33 0.00159 0.00000 0.00000 -0.00004 -0.00004 0.00155 D34 3.13792 0.00000 0.00000 0.00002 0.00002 3.13795 D35 -3.13261 0.00000 0.00000 -0.00006 -0.00006 -3.13267 D36 0.00373 0.00000 0.00000 0.00000 0.00000 0.00373 D37 -1.78190 0.00000 0.00000 0.00035 0.00035 -1.78155 D38 -2.34484 0.00000 0.00000 0.00033 0.00033 -2.34452 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001273 0.001800 YES RMS Displacement 0.000295 0.001200 YES Predicted change in Energy= 3.706200D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3743 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0837 -DE/DX = 0.0 ! ! R3 R(1,19) 1.0827 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4603 -DE/DX = 0.0 ! ! R5 R(2,7) 1.4606 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3685 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4596 -DE/DX = 0.0 ! ! R8 R(4,9) 1.0833 -DE/DX = 0.0 ! ! R9 R(4,17) 2.1023 -DE/DX = 0.0 ! ! R10 R(4,18) 1.0845 -DE/DX = 0.0 ! ! R11 R(5,7) 1.0896 -DE/DX = 0.0 ! ! R12 R(7,11) 1.354 -DE/DX = 0.0 ! ! R13 R(8,10) 1.3536 -DE/DX = 0.0 ! ! R14 R(8,12) 1.0904 -DE/DX = 0.0 ! ! R15 R(10,11) 1.4486 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0878 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0901 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4259 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4518 -DE/DX = 0.0 ! ! R20 R(17,18) 2.1599 -DE/DX = 0.0 ! ! A1 A(2,1,6) 122.7948 -DE/DX = 0.0 ! ! A2 A(2,1,19) 121.3436 -DE/DX = 0.0 ! ! A3 A(6,1,19) 112.4681 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.5855 -DE/DX = 0.0 ! ! A5 A(1,2,7) 120.45 -DE/DX = 0.0 ! ! A6 A(3,2,7) 117.5729 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.0297 -DE/DX = 0.0 ! ! A8 A(2,3,8) 118.0809 -DE/DX = 0.0 ! ! A9 A(4,3,8) 120.5057 -DE/DX = 0.0 ! ! A10 A(3,4,9) 122.2151 -DE/DX = 0.0 ! ! A11 A(3,4,17) 97.6432 -DE/DX = 0.0 ! ! A12 A(3,4,18) 123.9953 -DE/DX = 0.0 ! ! A13 A(9,4,17) 100.1388 -DE/DX = 0.0 ! ! A14 A(9,4,18) 113.3587 -DE/DX = 0.0 ! ! A15 A(2,7,5) 117.0393 -DE/DX = 0.0 ! ! A16 A(2,7,11) 121.6002 -DE/DX = 0.0 ! ! A17 A(5,7,11) 121.3604 -DE/DX = 0.0 ! ! A18 A(3,8,10) 121.6819 -DE/DX = 0.0 ! ! A19 A(3,8,12) 116.9648 -DE/DX = 0.0 ! ! A20 A(10,8,12) 121.3504 -DE/DX = 0.0 ! ! A21 A(8,10,11) 120.2217 -DE/DX = 0.0 ! ! A22 A(8,10,13) 121.8864 -DE/DX = 0.0 ! ! A23 A(11,10,13) 117.8905 -DE/DX = 0.0 ! ! A24 A(7,11,10) 120.8153 -DE/DX = 0.0 ! ! A25 A(7,11,14) 121.5216 -DE/DX = 0.0 ! ! A26 A(10,11,14) 117.6624 -DE/DX = 0.0 ! ! A27 A(16,15,17) 130.468 -DE/DX = 0.0 ! ! A28 A(4,17,15) 121.3661 -DE/DX = 0.0 ! ! A29 A(15,17,18) 113.8332 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -27.0186 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 160.3395 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) 175.3517 -DE/DX = 0.0 ! ! D4 D(19,1,2,7) 2.7098 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) 1.2572 -DE/DX = 0.0 ! ! D6 D(1,2,3,8) -171.6665 -DE/DX = 0.0 ! ! D7 D(7,2,3,4) 174.1023 -DE/DX = 0.0 ! ! D8 D(7,2,3,8) 1.1786 -DE/DX = 0.0 ! ! D9 D(1,2,7,5) -6.9758 -DE/DX = 0.0 ! ! D10 D(1,2,7,11) 173.1041 -DE/DX = 0.0 ! ! D11 D(3,2,7,5) -179.9061 -DE/DX = 0.0 ! ! D12 D(3,2,7,11) 0.1738 -DE/DX = 0.0 ! ! D13 D(2,3,4,9) -166.4904 -DE/DX = 0.0 ! ! D14 D(2,3,4,17) -59.3637 -DE/DX = 0.0 ! ! D15 D(2,3,4,18) 21.5483 -DE/DX = 0.0 ! ! D16 D(8,3,4,9) 6.2623 -DE/DX = 0.0 ! ! D17 D(8,3,4,17) 113.389 -DE/DX = 0.0 ! ! D18 D(8,3,4,18) -165.699 -DE/DX = 0.0 ! ! D19 D(2,3,8,10) -1.9668 -DE/DX = 0.0 ! ! D20 D(2,3,8,12) 178.6489 -DE/DX = 0.0 ! ! D21 D(4,3,8,10) -174.9291 -DE/DX = 0.0 ! ! D22 D(4,3,8,12) 5.6866 -DE/DX = 0.0 ! ! D23 D(3,4,17,15) 39.9819 -DE/DX = 0.0 ! ! D24 D(9,4,17,15) 164.7606 -DE/DX = 0.0 ! ! D25 D(2,7,11,10) -0.8476 -DE/DX = 0.0 ! ! D26 D(2,7,11,14) 179.4652 -DE/DX = 0.0 ! ! D27 D(5,7,11,10) 179.2357 -DE/DX = 0.0 ! ! D28 D(5,7,11,14) -0.4515 -DE/DX = 0.0 ! ! D29 D(3,8,10,11) 1.344 -DE/DX = 0.0 ! ! D30 D(3,8,10,13) -179.0974 -DE/DX = 0.0 ! ! D31 D(12,8,10,11) -179.2986 -DE/DX = 0.0 ! ! D32 D(12,8,10,13) 0.2601 -DE/DX = 0.0 ! ! D33 D(8,10,11,7) 0.0908 -DE/DX = 0.0 ! ! D34 D(8,10,11,14) 179.7897 -DE/DX = 0.0 ! ! D35 D(13,10,11,7) -179.4852 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 0.2137 -DE/DX = 0.0 ! ! D37 D(16,15,17,4) -102.0954 -DE/DX = 0.0 ! ! 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EINSTEIN Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 15:09:25 2017.