Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8076. 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 09-Dec-2016 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\E xercise3\Prod1_TS_PM6_Opt_Actual.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 3.00594 0.22629 -0.62596 C 2.15618 1.17709 -0.17739 C 0.90774 0.83613 0.505 C 0.58159 -0.58523 0.67057 C 1.53907 -1.56193 0.14684 C 2.68735 -1.17928 -0.45561 H 3.94088 0.47755 -1.12211 H 2.37469 2.23848 -0.30113 H 1.29131 -2.61427 0.28122 H 3.40657 -1.90763 -0.83043 C -0.62003 -0.99431 1.17043 H -1.24189 -0.37696 1.80974 H -0.8961 -2.03948 1.22815 S -1.9927 -0.16351 -0.60091 C 0.0203 1.80972 0.84873 H -0.83445 1.65677 1.49634 H 0.15707 2.84641 0.56641 O -1.49925 1.19182 -0.55986 O -3.24872 -0.69626 -0.1913 Add virtual bond connecting atoms O18 and C15 Dist= 4.09D+00. Add virtual bond connecting atoms O18 and H16 Dist= 4.18D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3518 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4513 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0878 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4631 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0907 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4677 calculate D2E/DX2 analytically ! ! R7 R(3,15) 1.3615 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4646 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3642 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.352 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0894 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0901 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0847 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0826 calculate D2E/DX2 analytically ! ! R15 R(14,18) 1.4429 calculate D2E/DX2 analytically ! ! R16 R(14,19) 1.4245 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0832 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0831 calculate D2E/DX2 analytically ! ! R19 R(15,18) 2.1622 calculate D2E/DX2 analytically ! ! R20 R(16,18) 2.2104 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.2828 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.9484 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.7688 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.8211 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.3917 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 116.7855 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.9004 calculate D2E/DX2 analytically ! ! A8 A(2,3,15) 120.4852 calculate D2E/DX2 analytically ! ! A9 A(4,3,15) 121.2795 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.4011 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.8346 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.457 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.7256 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 116.8327 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.4329 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.8549 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 117.5116 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 121.6335 calculate D2E/DX2 analytically ! ! A19 A(4,11,12) 123.3856 calculate D2E/DX2 analytically ! ! A20 A(4,11,13) 122.2532 calculate D2E/DX2 analytically ! ! A21 A(12,11,13) 111.8306 calculate D2E/DX2 analytically ! ! A22 A(18,14,19) 130.1372 calculate D2E/DX2 analytically ! ! A23 A(3,15,16) 124.3546 calculate D2E/DX2 analytically ! ! A24 A(3,15,17) 122.4347 calculate D2E/DX2 analytically ! ! A25 A(3,15,18) 95.1208 calculate D2E/DX2 analytically ! ! A26 A(16,15,17) 112.9929 calculate D2E/DX2 analytically ! ! A27 A(17,15,18) 101.0961 calculate D2E/DX2 analytically ! ! A28 A(14,18,15) 121.8229 calculate D2E/DX2 analytically ! ! A29 A(14,18,16) 109.08 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.8649 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.6311 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.1914 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.3125 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.2511 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.7421 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.6948 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.312 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -1.1886 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,15) -174.6289 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 179.2857 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,15) 5.8454 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.4411 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -173.2175 calculate D2E/DX2 analytically ! ! D15 D(15,3,4,5) 173.8264 calculate D2E/DX2 analytically ! ! D16 D(15,3,4,11) 0.1678 calculate D2E/DX2 analytically ! ! D17 D(2,3,15,16) -169.1839 calculate D2E/DX2 analytically ! ! D18 D(2,3,15,17) 5.074 calculate D2E/DX2 analytically ! ! D19 D(2,3,15,18) 111.6858 calculate D2E/DX2 analytically ! ! D20 D(4,3,15,16) 17.6004 calculate D2E/DX2 analytically ! ! D21 D(4,3,15,17) -168.1418 calculate D2E/DX2 analytically ! ! D22 D(4,3,15,18) -61.5299 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.6267 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,9) 179.564 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 174.3771 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,9) -6.6856 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,12) -24.1002 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,13) 175.4289 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,12) 162.4318 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,13) 1.9608 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.0017 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,10) 178.9912 calculate D2E/DX2 analytically ! ! D33 D(9,5,6,1) -179.8903 calculate D2E/DX2 analytically ! ! D34 D(9,5,6,10) 0.1026 calculate D2E/DX2 analytically ! ! D35 D(19,14,18,15) 107.8683 calculate D2E/DX2 analytically ! ! D36 D(19,14,18,16) 79.2831 calculate D2E/DX2 analytically ! ! D37 D(3,15,18,14) 53.5306 calculate D2E/DX2 analytically ! ! D38 D(17,15,18,14) 178.0247 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 3.005943 0.226291 -0.625957 2 6 0 2.156178 1.177087 -0.177392 3 6 0 0.907736 0.836126 0.504999 4 6 0 0.581592 -0.585230 0.670570 5 6 0 1.539069 -1.561925 0.146838 6 6 0 2.687349 -1.179281 -0.455606 7 1 0 3.940884 0.477548 -1.122112 8 1 0 2.374685 2.238483 -0.301129 9 1 0 1.291313 -2.614265 0.281221 10 1 0 3.406567 -1.907634 -0.830429 11 6 0 -0.620025 -0.994306 1.170428 12 1 0 -1.241886 -0.376960 1.809742 13 1 0 -0.896095 -2.039483 1.228147 14 16 0 -1.992698 -0.163514 -0.600914 15 6 0 0.020302 1.809716 0.848734 16 1 0 -0.834448 1.656769 1.496337 17 1 0 0.157068 2.846408 0.566405 18 8 0 -1.499253 1.191818 -0.559857 19 8 0 -3.248720 -0.696255 -0.191297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351786 0.000000 3 C 2.460372 1.463051 0.000000 4 C 2.866536 2.510801 1.467664 0.000000 5 C 2.438575 2.826329 2.505496 1.464579 0.000000 6 C 1.451260 2.431464 2.855109 2.460768 1.351999 7 H 1.087849 2.137060 3.460644 3.953233 3.396822 8 H 2.133756 1.090696 2.183664 3.483208 3.916890 9 H 3.439722 3.915695 3.478851 2.184555 1.089432 10 H 2.180813 3.391966 3.944077 3.461536 2.135911 11 C 4.226642 3.773443 2.475345 1.364216 2.455935 12 H 4.933619 4.232092 2.791918 2.160130 3.450087 13 H 4.878251 4.651691 3.470717 2.146929 2.706901 14 S 5.013879 4.380611 3.261110 2.901979 3.871442 15 C 3.687275 2.452574 1.361459 2.466284 3.763944 16 H 4.615084 3.460536 2.165967 2.777340 4.220749 17 H 4.050041 2.708562 2.146743 3.459366 4.638897 18 O 4.607972 3.675415 2.655943 3.000294 4.161000 19 O 6.337257 5.720361 4.484322 3.927650 4.877155 6 7 8 9 10 6 C 0.000000 7 H 2.181894 0.000000 8 H 3.435511 2.495573 0.000000 9 H 2.133310 4.306841 5.006195 0.000000 10 H 1.090076 2.461639 4.305256 2.491865 0.000000 11 C 3.690112 5.312625 4.645933 2.658603 4.588141 12 H 4.605910 6.015568 4.937196 3.709314 5.560718 13 H 4.051672 5.937637 5.598007 2.451897 4.771585 14 S 4.791215 5.990827 4.993345 4.191548 5.678617 15 C 4.212902 4.585833 2.655023 4.637796 5.301422 16 H 4.925070 5.572309 3.723951 4.923119 6.008745 17 H 4.863435 4.772824 2.457644 5.584514 5.925479 18 O 4.812548 5.515560 4.021174 4.793844 5.809207 19 O 5.961551 7.344020 6.344087 4.951155 6.794761 11 12 13 14 15 11 C 0.000000 12 H 1.084689 0.000000 13 H 1.082562 1.794939 0.000000 14 S 2.390000 2.533878 2.840293 0.000000 15 C 2.894140 2.701519 3.974930 3.169745 0.000000 16 H 2.679625 2.097685 3.706481 3.008893 1.083227 17 H 3.964820 3.727340 5.041724 3.878628 1.083118 18 O 2.923366 2.853472 3.741933 1.442948 2.162169 19 O 2.975427 2.851927 3.058419 1.424497 4.248301 16 17 18 19 16 H 0.000000 17 H 1.806410 0.000000 18 O 2.210448 2.597986 0.000000 19 O 3.770085 4.972320 2.600248 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 3.005943 0.226291 -0.625957 2 6 0 2.156178 1.177087 -0.177392 3 6 0 0.907736 0.836126 0.504999 4 6 0 0.581592 -0.585230 0.670570 5 6 0 1.539069 -1.561925 0.146838 6 6 0 2.687349 -1.179281 -0.455606 7 1 0 3.940884 0.477548 -1.122112 8 1 0 2.374685 2.238483 -0.301129 9 1 0 1.291313 -2.614265 0.281221 10 1 0 3.406567 -1.907634 -0.830429 11 6 0 -0.620025 -0.994306 1.170428 12 1 0 -1.241886 -0.376960 1.809742 13 1 0 -0.896095 -2.039483 1.228147 14 16 0 -1.992698 -0.163514 -0.600914 15 6 0 0.020302 1.809716 0.848734 16 1 0 -0.834448 1.656769 1.496337 17 1 0 0.157068 2.846408 0.566405 18 8 0 -1.499253 1.191818 -0.559857 19 8 0 -3.248720 -0.696256 -0.191297 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9660466 0.6875911 0.5900225 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.5351415979 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.427039584429E-02 A.U. after 22 cycles NFock= 21 Conv=0.58D-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=1.36D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.82D-03 Max=8.19D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=9.15D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=4.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.85D-05 Max=7.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.66D-05 Max=2.60D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.58D-06 Max=8.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.82D-06 Max=2.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.05D-07 Max=4.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.02D-07 Max=1.05D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.32D-08 Max=2.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.40D-09 Max=3.50D-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 -- -1.17211 -1.10111 -1.08553 -1.01878 -0.99316 Alpha occ. eigenvalues -- -0.90621 -0.84718 -0.77467 -0.74452 -0.71708 Alpha occ. eigenvalues -- -0.63653 -0.61341 -0.59467 -0.55836 -0.54361 Alpha occ. eigenvalues -- -0.54050 -0.53181 -0.52066 -0.51154 -0.49639 Alpha occ. eigenvalues -- -0.48315 -0.45679 -0.44144 -0.43511 -0.42860 Alpha occ. eigenvalues -- -0.40263 -0.38406 -0.34444 -0.31514 Alpha virt. eigenvalues -- -0.03860 -0.01149 0.02336 0.03149 0.03941 Alpha virt. eigenvalues -- 0.08927 0.10300 0.13767 0.13959 0.15400 Alpha virt. eigenvalues -- 0.16471 0.18093 0.18750 0.19132 0.20380 Alpha virt. eigenvalues -- 0.20741 0.21077 0.21306 0.21434 0.22043 Alpha virt. eigenvalues -- 0.22080 0.22240 0.23362 0.28529 0.29456 Alpha virt. eigenvalues -- 0.30004 0.30606 0.33695 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.212079 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.081742 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.111637 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.811134 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.251674 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.062780 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.846116 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.855089 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.840131 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.857981 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.522650 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823209 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 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 0.824048 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 4.808970 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.132515 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.848626 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.851123 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.633734 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 S 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 O 6.624761 Mulliken charges: 1 1 C -0.212079 2 C -0.081742 3 C -0.111637 4 C 0.188866 5 C -0.251674 6 C -0.062780 7 H 0.153884 8 H 0.144911 9 H 0.159869 10 H 0.142019 11 C -0.522650 12 H 0.176791 13 H 0.175952 14 S 1.191030 15 C -0.132515 16 H 0.151374 17 H 0.148877 18 O -0.633734 19 O -0.624761 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.058196 2 C 0.063169 3 C -0.111637 4 C 0.188866 5 C -0.091805 6 C 0.079239 11 C -0.169907 14 S 1.191030 15 C 0.167736 18 O -0.633734 19 O -0.624761 APT charges: 1 1 C -0.212079 2 C -0.081742 3 C -0.111637 4 C 0.188866 5 C -0.251674 6 C -0.062780 7 H 0.153884 8 H 0.144911 9 H 0.159869 10 H 0.142019 11 C -0.522650 12 H 0.176791 13 H 0.175952 14 S 1.191030 15 C -0.132515 16 H 0.151374 17 H 0.148877 18 O -0.633734 19 O -0.624761 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.058196 2 C 0.063169 3 C -0.111637 4 C 0.188866 5 C -0.091805 6 C 0.079239 11 C -0.169907 14 S 1.191030 15 C 0.167736 18 O -0.633734 19 O -0.624761 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.7160 Y= 0.4759 Z= -0.4278 Tot= 2.7903 N-N= 3.365351415979D+02 E-N=-6.015810447066D+02 KE=-3.429937924899D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 119.272 14.673 106.081 -22.813 -1.917 36.885 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 -0.000001122 0.000007125 0.000001758 2 6 0.000006975 -0.000005500 -0.000005448 3 6 -0.000000916 -0.000001197 0.000004003 4 6 -0.000003319 0.000008307 0.000005234 5 6 0.000004830 -0.000000638 -0.000005726 6 6 -0.000007058 -0.000006086 0.000000723 7 1 -0.000000896 -0.000001083 0.000001118 8 1 0.000001773 -0.000000247 0.000002700 9 1 0.000003962 -0.000000785 0.000006058 10 1 -0.000002621 0.000001561 -0.000003539 11 6 0.002098684 -0.001255273 0.002699456 12 1 0.000001612 -0.000004328 0.000000314 13 1 -0.000001825 -0.000003716 -0.000002310 14 16 -0.002073751 0.001264326 -0.002715548 15 6 0.002890842 0.001165677 0.002696422 16 1 -0.000000904 0.000000796 -0.000009738 17 1 0.000002542 0.000006530 -0.000004158 18 8 -0.002906630 -0.001177839 -0.002680143 19 8 -0.000012179 0.000002370 0.000008824 ------------------------------------------------------------------- Cartesian Forces: Max 0.002906630 RMS 0.001030643 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009094780 RMS 0.001948788 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 --- -0.01587 0.00333 0.00538 0.00828 0.01042 Eigenvalues --- 0.01328 0.01779 0.01854 0.02181 0.02261 Eigenvalues --- 0.02323 0.02613 0.02814 0.03025 0.03069 Eigenvalues --- 0.03389 0.05890 0.07323 0.08069 0.08658 Eigenvalues --- 0.09314 0.10358 0.10707 0.10940 0.11147 Eigenvalues --- 0.11207 0.13173 0.14733 0.14883 0.16339 Eigenvalues --- 0.17833 0.21273 0.25561 0.26225 0.26408 Eigenvalues --- 0.26576 0.27299 0.27441 0.27676 0.28023 Eigenvalues --- 0.33487 0.39763 0.40424 0.44123 0.45133 Eigenvalues --- 0.49561 0.62514 0.64763 0.69028 0.71280 Eigenvalues --- 0.87116 Eigenvectors required to have negative eigenvalues: R19 D27 D20 D29 D17 1 0.71002 0.32306 -0.30040 0.25412 -0.24128 R20 D37 A22 D38 D21 1 0.17023 -0.15421 0.11777 -0.10764 -0.10113 RFO step: Lambda0=2.031136074D-03 Lambda=-7.44286174D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05894271 RMS(Int)= 0.00321887 Iteration 2 RMS(Cart)= 0.00500696 RMS(Int)= 0.00046532 Iteration 3 RMS(Cart)= 0.00000903 RMS(Int)= 0.00046527 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046527 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55450 -0.00017 0.00000 0.00489 0.00488 2.55938 R2 2.74248 -0.00040 0.00000 -0.00680 -0.00683 2.73565 R3 2.05574 0.00000 0.00000 -0.00043 -0.00043 2.05531 R4 2.76477 0.00024 0.00000 -0.00889 -0.00888 2.75589 R5 2.06112 0.00000 0.00000 -0.00014 -0.00014 2.06098 R6 2.77348 0.00146 0.00000 -0.01807 -0.01804 2.75544 R7 2.57278 0.00159 0.00000 0.01896 0.01896 2.59174 R8 2.76765 0.00014 0.00000 -0.00722 -0.00722 2.76044 R9 2.57799 -0.00048 0.00000 0.01634 0.01634 2.59433 R10 2.55491 -0.00025 0.00000 0.00468 0.00467 2.55957 R11 2.05873 0.00000 0.00000 -0.00042 -0.00042 2.05831 R12 2.05994 0.00000 0.00000 0.00021 0.00021 2.06016 R13 2.04976 0.00000 0.00000 0.00118 0.00118 2.05095 R14 2.04575 0.00000 0.00000 0.00019 0.00019 2.04593 R15 2.72678 -0.00040 0.00000 0.02312 0.02312 2.74989 R16 2.69191 0.00001 0.00000 0.00807 0.00807 2.69997 R17 2.04700 0.00026 0.00000 0.00084 0.00167 2.04867 R18 2.04680 0.00001 0.00000 0.00146 0.00146 2.04825 R19 4.08591 0.00593 0.00000 -0.21835 -0.21820 3.86770 R20 4.17714 0.00090 0.00000 -0.00754 -0.00809 4.16905 A1 2.09933 0.00000 0.00000 -0.00217 -0.00218 2.09715 A2 2.12840 0.00000 0.00000 -0.00127 -0.00126 2.12714 A3 2.05545 0.00000 0.00000 0.00343 0.00344 2.05889 A4 2.12618 0.00064 0.00000 -0.00266 -0.00264 2.12354 A5 2.11868 -0.00032 0.00000 -0.00156 -0.00157 2.11711 A6 2.03829 -0.00032 0.00000 0.00420 0.00418 2.04247 A7 2.05775 -0.00077 0.00000 0.00542 0.00537 2.06312 A8 2.10286 -0.00339 0.00000 -0.00104 -0.00119 2.10167 A9 2.11673 0.00427 0.00000 -0.00716 -0.00730 2.10943 A10 2.04904 -0.00022 0.00000 0.00182 0.00182 2.05086 A11 2.12642 0.00194 0.00000 -0.00419 -0.00427 2.12214 A12 2.10237 -0.00161 0.00000 0.00052 0.00043 2.10280 A13 2.12451 0.00044 0.00000 -0.00211 -0.00209 2.12242 A14 2.03912 -0.00021 0.00000 0.00328 0.00328 2.04239 A15 2.11940 -0.00024 0.00000 -0.00121 -0.00122 2.11819 A16 2.10932 -0.00008 0.00000 -0.00048 -0.00050 2.10882 A17 2.05096 0.00004 0.00000 0.00259 0.00260 2.05356 A18 2.12290 0.00004 0.00000 -0.00211 -0.00210 2.12081 A19 2.15349 0.00000 0.00000 -0.00787 -0.00878 2.14471 A20 2.13372 0.00000 0.00000 -0.00902 -0.00993 2.12379 A21 1.95181 0.00000 0.00000 -0.00507 -0.00605 1.94576 A22 2.27132 -0.00002 0.00000 -0.03118 -0.03118 2.24015 A23 2.17040 -0.00048 0.00000 -0.00429 -0.00497 2.16543 A24 2.13689 -0.00103 0.00000 -0.00626 -0.00678 2.13011 A25 1.66017 0.00909 0.00000 0.00968 0.00938 1.66955 A26 1.97210 0.00137 0.00000 0.00556 0.00504 1.97714 A27 1.76446 -0.00633 0.00000 -0.04921 -0.04929 1.71517 A28 2.12621 0.00610 0.00000 0.00480 0.00333 2.12954 A29 1.90381 0.00431 0.00000 -0.05150 -0.04955 1.85425 D1 0.01510 -0.00040 0.00000 0.00680 0.00681 0.02190 D2 -3.13515 -0.00002 0.00000 0.00327 0.00329 -3.13187 D3 -3.12748 -0.00034 0.00000 0.00539 0.00538 -3.12210 D4 0.00545 0.00005 0.00000 0.00185 0.00186 0.00732 D5 0.00438 -0.00032 0.00000 0.00034 0.00033 0.00472 D6 -3.13709 0.00013 0.00000 -0.00063 -0.00064 -3.13774 D7 -3.13627 -0.00038 0.00000 0.00170 0.00171 -3.13456 D8 0.00544 0.00007 0.00000 0.00073 0.00073 0.00617 D9 -0.02075 0.00103 0.00000 -0.01038 -0.01042 -0.03116 D10 -3.04785 -0.00026 0.00000 0.01724 0.01731 -3.03054 D11 3.12913 0.00067 0.00000 -0.00697 -0.00702 3.12211 D12 0.10202 -0.00063 0.00000 0.02064 0.02071 0.12273 D13 0.00770 -0.00094 0.00000 0.00679 0.00682 0.01452 D14 -3.02322 -0.00204 0.00000 0.02587 0.02588 -2.99734 D15 3.03384 -0.00016 0.00000 -0.02062 -0.02060 3.01324 D16 0.00293 -0.00127 0.00000 -0.00154 -0.00155 0.00138 D17 -2.95282 -0.00031 0.00000 0.08313 0.08335 -2.86946 D18 0.08856 -0.00206 0.00000 0.01774 0.01778 0.10634 D19 1.94929 -0.00379 0.00000 -0.03730 -0.03741 1.91187 D20 0.30719 -0.00129 0.00000 0.11084 0.11097 0.41815 D21 -2.93463 -0.00305 0.00000 0.04545 0.04540 -2.88923 D22 -1.07390 -0.00477 0.00000 -0.00959 -0.00980 -1.08370 D23 0.01094 0.00026 0.00000 -0.00005 -0.00003 0.01091 D24 3.13398 -0.00011 0.00000 -0.00204 -0.00203 3.13195 D25 3.04345 0.00158 0.00000 -0.01917 -0.01918 3.02428 D26 -0.11669 0.00121 0.00000 -0.02116 -0.02118 -0.13787 D27 -0.42063 0.00061 0.00000 -0.10293 -0.10276 -0.52338 D28 3.06181 0.00061 0.00000 -0.01968 -0.01981 3.04200 D29 2.83497 -0.00062 0.00000 -0.08335 -0.08321 2.75175 D30 0.03422 -0.00062 0.00000 -0.00009 -0.00027 0.03396 D31 -0.01748 0.00039 0.00000 -0.00369 -0.00371 -0.02119 D32 3.12399 -0.00009 0.00000 -0.00268 -0.00269 3.12130 D33 -3.13968 0.00077 0.00000 -0.00166 -0.00167 -3.14134 D34 0.00179 0.00029 0.00000 -0.00065 -0.00065 0.00114 D35 1.88266 -0.00004 0.00000 -0.11456 -0.11654 1.76612 D36 1.38375 0.00003 0.00000 -0.09340 -0.09142 1.29233 D37 0.93429 0.00082 0.00000 0.11200 0.11216 1.04644 D38 3.10712 0.00092 0.00000 0.09636 0.09634 -3.07973 Item Value Threshold Converged? Maximum Force 0.009095 0.000450 NO RMS Force 0.001949 0.000300 NO Maximum Displacement 0.301963 0.001800 NO RMS Displacement 0.058899 0.001200 NO Predicted change in Energy= 7.473411D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.012820 0.231351 -0.613117 2 6 0 2.143160 1.174165 -0.178254 3 6 0 0.899759 0.816714 0.494781 4 6 0 0.586785 -0.597958 0.658650 5 6 0 1.555221 -1.566398 0.150639 6 6 0 2.708991 -1.173438 -0.440107 7 1 0 3.949376 0.494489 -1.099473 8 1 0 2.349027 2.237415 -0.307020 9 1 0 1.317886 -2.620851 0.285469 10 1 0 3.439298 -1.897490 -0.801925 11 6 0 -0.634188 -1.014703 1.128012 12 1 0 -1.231921 -0.427600 1.817892 13 1 0 -0.901549 -2.063185 1.164853 14 16 0 -1.997927 -0.139031 -0.559333 15 6 0 -0.022455 1.782197 0.808397 16 1 0 -0.837931 1.638677 1.508182 17 1 0 0.090313 2.811227 0.487155 18 8 0 -1.410619 1.192274 -0.575067 19 8 0 -3.280484 -0.536463 -0.071005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354368 0.000000 3 C 2.456648 1.458354 0.000000 4 C 2.861956 2.502625 1.458116 0.000000 5 C 2.437175 2.822150 2.495453 1.460760 0.000000 6 C 1.447645 2.428986 2.847463 2.458090 1.354469 7 H 1.087621 2.138462 3.456247 3.948602 3.397354 8 H 2.135090 1.090624 2.182121 3.475248 3.912617 9 H 3.437341 3.911299 3.469221 2.183087 1.089210 10 H 2.179334 3.391755 3.936700 3.458163 2.136995 11 C 4.229048 3.769766 2.471450 1.372863 2.460312 12 H 4.935772 4.235732 2.800535 2.163459 3.441620 13 H 4.873229 4.642696 3.462301 2.149016 2.703913 14 S 5.024705 4.360999 3.228187 2.893930 3.894393 15 C 3.693064 2.456231 1.371492 2.461450 3.759627 16 H 4.616141 3.456406 2.173055 2.784610 4.224050 17 H 4.050606 2.708676 2.152520 3.449411 4.628477 18 O 4.526769 3.575911 2.573609 2.952390 4.114988 19 O 6.363105 5.688029 4.430083 3.935981 4.949135 6 7 8 9 10 6 C 0.000000 7 H 2.180665 0.000000 8 H 3.432375 2.495373 0.000000 9 H 2.134629 4.306756 5.001704 0.000000 10 H 1.090189 2.463794 4.304771 2.491197 0.000000 11 C 3.696084 5.314923 4.640599 2.664616 4.593174 12 H 4.602784 6.017234 4.943758 3.695969 5.553764 13 H 4.050129 5.932988 5.588185 2.451571 4.768503 14 S 4.820715 6.005290 4.960561 4.227024 5.719654 15 C 4.213708 4.590599 2.659944 4.632149 5.302543 16 H 4.927928 5.570218 3.716200 4.928098 6.011302 17 H 4.857452 4.772529 2.462065 5.572709 5.920257 18 O 4.752472 5.430603 3.911407 4.767093 5.754980 19 O 6.034550 7.375059 6.280246 5.061300 6.895079 11 12 13 14 15 11 C 0.000000 12 H 1.085315 0.000000 13 H 1.082661 1.791855 0.000000 14 S 2.339598 2.514206 2.806641 0.000000 15 C 2.880803 2.713871 3.960661 3.076410 0.000000 16 H 2.688209 2.126182 3.718294 2.963183 1.084112 17 H 3.946308 3.742882 5.020255 3.762965 1.083889 18 O 2.893798 2.895198 3.726190 1.455181 2.046700 19 O 2.944357 2.788618 3.085055 1.428765 4.094422 16 17 18 19 16 H 0.000000 17 H 1.810803 0.000000 18 O 2.206167 2.449922 0.000000 19 O 3.631960 4.783392 2.595959 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 3.013856 0.298171 -0.574709 2 6 0 2.119936 1.208692 -0.120647 3 6 0 0.875067 0.804632 0.522650 4 6 0 0.588127 -0.620579 0.634642 5 6 0 1.582274 -1.552317 0.107998 6 6 0 2.735740 -1.117295 -0.453122 7 1 0 3.951365 0.595725 -1.038883 8 1 0 2.306318 2.279481 -0.210829 9 1 0 1.364177 -2.615133 0.204096 10 1 0 3.485029 -1.814394 -0.828796 11 6 0 -0.630440 -1.076573 1.072725 12 1 0 -1.248823 -0.524827 1.773501 13 1 0 -0.877373 -2.130695 1.070682 14 16 0 -1.988812 -0.171049 -0.603154 15 6 0 -0.070234 1.740880 0.855571 16 1 0 -0.891907 1.557994 1.538729 17 1 0 0.026309 2.782169 0.570597 18 8 0 -1.427925 1.171181 -0.566083 19 8 0 -3.269582 -0.609580 -0.146328 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0372971 0.6900366 0.5917072 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6065041859 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: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise3\Prod1_TS_PM6_Opt_Actual.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999857 -0.015838 0.003146 -0.004933 Ang= -1.93 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.374704638631E-02 A.U. after 17 cycles NFock= 16 Conv=0.34D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000217736 -0.000851167 -0.000096587 2 6 -0.000741941 0.000126627 0.000622839 3 6 0.002257010 -0.002612261 -0.000655351 4 6 0.001868283 0.001191793 -0.001210445 5 6 -0.000612071 0.000198311 0.000487491 6 6 0.000518164 0.000600555 -0.000234769 7 1 -0.000013527 -0.000006816 -0.000012060 8 1 -0.000000934 -0.000011968 0.000001499 9 1 -0.000019832 0.000006331 -0.000023950 10 1 -0.000015135 0.000013470 -0.000015958 11 6 -0.002679411 0.000212749 -0.000124460 12 1 0.000115828 -0.000035769 0.000157744 13 1 -0.000032270 0.000016220 -0.000041472 14 16 0.000569635 -0.002716121 0.000418419 15 6 -0.003302877 0.001036008 -0.001331853 16 1 0.000277820 -0.000060350 0.000384831 17 1 0.000334379 0.000300146 0.000222634 18 8 0.001220342 0.002708841 0.001229512 19 8 0.000038802 -0.000116597 0.000221934 ------------------------------------------------------------------- Cartesian Forces: Max 0.003302877 RMS 0.001039537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004100272 RMS 0.001051706 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 --- -0.02968 0.00462 0.00661 0.00830 0.01043 Eigenvalues --- 0.01333 0.01781 0.01869 0.02181 0.02261 Eigenvalues --- 0.02325 0.02611 0.02817 0.03048 0.03101 Eigenvalues --- 0.03398 0.05898 0.07316 0.08091 0.08636 Eigenvalues --- 0.09309 0.10357 0.10707 0.10940 0.11146 Eigenvalues --- 0.11207 0.13177 0.14733 0.14883 0.16333 Eigenvalues --- 0.17821 0.21268 0.25532 0.26225 0.26408 Eigenvalues --- 0.26575 0.27289 0.27438 0.27678 0.28023 Eigenvalues --- 0.33516 0.39762 0.40419 0.44113 0.45143 Eigenvalues --- 0.49567 0.62511 0.64762 0.69027 0.71278 Eigenvalues --- 0.87110 Eigenvectors required to have negative eigenvalues: R19 D27 D20 D29 D17 1 0.70611 0.31879 -0.30525 0.25472 -0.24948 R20 A22 D37 R15 A29 1 0.15266 0.13257 -0.12828 -0.12038 0.09038 RFO step: Lambda0=3.561380434D-04 Lambda=-3.18559152D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02782673 RMS(Int)= 0.00073278 Iteration 2 RMS(Cart)= 0.00110237 RMS(Int)= 0.00009563 Iteration 3 RMS(Cart)= 0.00000128 RMS(Int)= 0.00009562 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009562 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55938 0.00057 0.00000 -0.00062 -0.00062 2.55876 R2 2.73565 -0.00032 0.00000 0.00106 0.00106 2.73671 R3 2.05531 -0.00001 0.00000 0.00010 0.00010 2.05541 R4 2.75589 -0.00076 0.00000 0.00101 0.00101 2.75690 R5 2.06098 -0.00001 0.00000 0.00003 0.00003 2.06101 R6 2.75544 -0.00175 0.00000 0.00345 0.00345 2.75889 R7 2.59174 0.00165 0.00000 -0.00276 -0.00276 2.58899 R8 2.76044 -0.00052 0.00000 0.00120 0.00120 2.76163 R9 2.59433 0.00225 0.00000 -0.00315 -0.00315 2.59119 R10 2.55957 0.00058 0.00000 -0.00070 -0.00070 2.55887 R11 2.05831 0.00000 0.00000 0.00011 0.00011 2.05842 R12 2.06016 -0.00001 0.00000 -0.00007 -0.00007 2.06008 R13 2.05095 0.00002 0.00000 -0.00073 -0.00073 2.05022 R14 2.04593 -0.00001 0.00000 -0.00022 -0.00022 2.04571 R15 2.74989 0.00235 0.00000 -0.00366 -0.00366 2.74623 R16 2.69997 0.00007 0.00000 -0.00210 -0.00210 2.69788 R17 2.04867 -0.00032 0.00000 -0.00075 -0.00057 2.04810 R18 2.04825 0.00025 0.00000 -0.00024 -0.00024 2.04801 R19 3.86770 -0.00241 0.00000 0.06884 0.06885 3.93656 R20 4.16905 0.00013 0.00000 0.00382 0.00372 4.17277 A1 2.09715 -0.00012 0.00000 0.00055 0.00054 2.09769 A2 2.12714 0.00006 0.00000 0.00009 0.00009 2.12723 A3 2.05889 0.00005 0.00000 -0.00063 -0.00063 2.05826 A4 2.12354 -0.00046 0.00000 0.00048 0.00049 2.12403 A5 2.11711 0.00023 0.00000 0.00019 0.00019 2.11730 A6 2.04247 0.00023 0.00000 -0.00067 -0.00067 2.04180 A7 2.06312 0.00073 0.00000 -0.00109 -0.00110 2.06202 A8 2.10167 0.00241 0.00000 0.00160 0.00159 2.10326 A9 2.10943 -0.00319 0.00000 0.00069 0.00067 2.11010 A10 2.05086 0.00018 0.00000 -0.00011 -0.00011 2.05074 A11 2.12214 -0.00129 0.00000 0.00080 0.00079 2.12293 A12 2.10280 0.00108 0.00000 0.00014 0.00012 2.10293 A13 2.12242 -0.00028 0.00000 0.00023 0.00023 2.12265 A14 2.04239 0.00013 0.00000 -0.00057 -0.00057 2.04182 A15 2.11819 0.00015 0.00000 0.00035 0.00035 2.11854 A16 2.10882 -0.00006 0.00000 -0.00001 -0.00001 2.10880 A17 2.05356 0.00002 0.00000 -0.00039 -0.00039 2.05318 A18 2.12081 0.00004 0.00000 0.00040 0.00040 2.12120 A19 2.14471 -0.00010 0.00000 0.00287 0.00278 2.14748 A20 2.12379 0.00005 0.00000 0.00354 0.00344 2.12723 A21 1.94576 0.00001 0.00000 0.00266 0.00255 1.94831 A22 2.24015 0.00016 0.00000 0.00798 0.00798 2.24813 A23 2.16543 -0.00039 0.00000 -0.00147 -0.00148 2.16395 A24 2.13011 0.00104 0.00000 0.00184 0.00178 2.13189 A25 1.66955 -0.00410 0.00000 0.00611 0.00604 1.67559 A26 1.97714 -0.00060 0.00000 0.00098 0.00099 1.97813 A27 1.71517 0.00280 0.00000 0.01378 0.01374 1.72891 A28 2.12954 -0.00295 0.00000 -0.00086 -0.00113 2.12842 A29 1.85425 -0.00186 0.00000 0.02810 0.02848 1.88273 D1 0.02190 0.00016 0.00000 -0.00183 -0.00183 0.02007 D2 -3.13187 0.00008 0.00000 -0.00154 -0.00154 -3.13341 D3 -3.12210 0.00009 0.00000 -0.00109 -0.00109 -3.12319 D4 0.00732 0.00001 0.00000 -0.00080 -0.00080 0.00651 D5 0.00472 0.00008 0.00000 0.00056 0.00056 0.00527 D6 -3.13774 -0.00008 0.00000 0.00086 0.00086 -3.13688 D7 -3.13456 0.00015 0.00000 -0.00015 -0.00015 -3.13472 D8 0.00617 -0.00001 0.00000 0.00015 0.00015 0.00632 D9 -0.03116 -0.00035 0.00000 0.00104 0.00104 -0.03013 D10 -3.03054 0.00029 0.00000 -0.00849 -0.00849 -3.03904 D11 3.12211 -0.00028 0.00000 0.00076 0.00076 3.12287 D12 0.12273 0.00037 0.00000 -0.00877 -0.00877 0.11396 D13 0.01452 0.00029 0.00000 0.00097 0.00098 0.01550 D14 -2.99734 0.00052 0.00000 -0.00625 -0.00625 -3.00359 D15 3.01324 0.00012 0.00000 0.01063 0.01062 3.02387 D16 0.00138 0.00035 0.00000 0.00340 0.00339 0.00478 D17 -2.86946 0.00019 0.00000 -0.01579 -0.01575 -2.88522 D18 0.10634 0.00056 0.00000 -0.00517 -0.00517 0.10117 D19 1.91187 0.00146 0.00000 0.01599 0.01597 1.92784 D20 0.41815 0.00051 0.00000 -0.02544 -0.02541 0.39274 D21 -2.88923 0.00088 0.00000 -0.01481 -0.01483 -2.90406 D22 -1.08370 0.00178 0.00000 0.00634 0.00632 -1.07738 D23 0.01091 -0.00005 0.00000 -0.00227 -0.00227 0.00864 D24 3.13195 0.00006 0.00000 -0.00134 -0.00134 3.13062 D25 3.02428 -0.00046 0.00000 0.00493 0.00492 3.02920 D26 -0.13787 -0.00035 0.00000 0.00586 0.00586 -0.13201 D27 -0.52338 -0.00032 0.00000 0.03208 0.03210 -0.49129 D28 3.04200 -0.00019 0.00000 0.00481 0.00480 3.04680 D29 2.75175 -0.00001 0.00000 0.02465 0.02467 2.77642 D30 0.03396 0.00011 0.00000 -0.00261 -0.00263 0.03133 D31 -0.02119 -0.00014 0.00000 0.00154 0.00154 -0.01965 D32 3.12130 0.00003 0.00000 0.00123 0.00123 3.12253 D33 -3.14134 -0.00025 0.00000 0.00058 0.00058 -3.14076 D34 0.00114 -0.00008 0.00000 0.00027 0.00027 0.00141 D35 1.76612 -0.00015 0.00000 0.05867 0.05817 1.82429 D36 1.29233 -0.00034 0.00000 0.03903 0.03952 1.33185 D37 1.04644 -0.00199 0.00000 -0.07374 -0.07380 0.97265 D38 -3.07973 -0.00130 0.00000 -0.06741 -0.06735 3.13611 Item Value Threshold Converged? Maximum Force 0.004100 0.000450 NO RMS Force 0.001052 0.000300 NO Maximum Displacement 0.156511 0.001800 NO RMS Displacement 0.027678 0.001200 NO Predicted change in Energy= 1.894623D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.009523 0.227275 -0.619581 2 6 0 2.146973 1.174297 -0.180746 3 6 0 0.903498 0.823735 0.496924 4 6 0 0.584237 -0.591317 0.661657 5 6 0 1.547582 -1.564310 0.150854 6 6 0 2.700121 -1.176673 -0.444939 7 1 0 3.945315 0.485537 -1.110119 8 1 0 2.357991 2.236556 -0.309482 9 1 0 1.306068 -2.617633 0.287563 10 1 0 3.425939 -1.903663 -0.809768 11 6 0 -0.632602 -1.002959 1.141275 12 1 0 -1.236223 -0.404045 1.815083 13 1 0 -0.905937 -2.049548 1.184166 14 16 0 -1.986480 -0.146137 -0.582384 15 6 0 -0.007567 1.793252 0.824018 16 1 0 -0.827698 1.644921 1.516856 17 1 0 0.112842 2.825281 0.515864 18 8 0 -1.454911 1.206109 -0.554356 19 8 0 -3.253113 -0.619285 -0.124158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354038 0.000000 3 C 2.457171 1.458890 0.000000 4 C 2.862459 2.503832 1.459944 0.000000 5 C 2.437338 2.822977 2.497473 1.461393 0.000000 6 C 1.448205 2.429574 2.848964 2.458487 1.354097 7 H 1.087674 2.138261 3.456822 3.949133 3.397212 8 H 2.134917 1.090641 2.182178 3.476518 3.913471 9 H 3.437756 3.912182 3.471154 2.183333 1.089269 10 H 2.179557 3.391940 3.938128 3.458701 2.136862 11 C 4.228376 3.770175 2.472166 1.371197 2.459523 12 H 4.934826 4.233262 2.797033 2.163224 3.444626 13 H 4.875269 4.645042 3.464406 2.149435 2.706094 14 S 5.010076 4.357785 3.233811 2.890400 3.877944 15 C 3.693114 2.456562 1.370034 2.462267 3.760966 16 H 4.615014 3.457167 2.170633 2.779512 4.219844 17 H 4.053348 2.710849 2.152134 3.452044 4.632518 18 O 4.570945 3.621348 2.610266 2.977843 4.145782 19 O 6.338984 5.690436 4.443587 3.917084 4.900549 6 7 8 9 10 6 C 0.000000 7 H 2.180806 0.000000 8 H 3.433007 2.495333 0.000000 9 H 2.134551 4.306832 5.002615 0.000000 10 H 1.090150 2.463380 4.304906 2.491534 0.000000 11 C 3.695037 5.314294 4.641422 2.663540 4.592341 12 H 4.604287 6.016353 4.940133 3.700883 5.556479 13 H 4.052104 5.935069 5.590608 2.453484 4.770975 14 S 4.800533 5.988632 4.962472 4.207846 5.695163 15 C 4.214532 4.590891 2.660301 4.633501 5.303339 16 H 4.924991 5.570173 3.719430 4.922752 6.008249 17 H 4.861357 4.775570 2.463429 5.576847 5.924257 18 O 4.791024 5.476362 3.957272 4.790912 5.792980 19 O 5.987869 7.349158 6.298782 4.994902 6.835892 11 12 13 14 15 11 C 0.000000 12 H 1.084930 0.000000 13 H 1.082544 1.792994 0.000000 14 S 2.353323 2.525322 2.812694 0.000000 15 C 2.882727 2.705534 3.962813 3.107296 0.000000 16 H 2.681490 2.110471 3.710243 2.992904 1.083809 17 H 3.949968 3.733161 5.024788 3.800346 1.083763 18 O 2.903676 2.873092 3.731371 1.453245 2.083136 19 O 2.935235 2.806213 3.044109 1.427655 4.153666 16 17 18 19 16 H 0.000000 17 H 1.811037 0.000000 18 O 2.208137 2.494983 0.000000 19 O 3.701647 4.858427 2.598204 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 3.008763 0.267262 -0.596781 2 6 0 2.131349 1.195512 -0.147429 3 6 0 0.886885 0.817470 0.513441 4 6 0 0.583501 -0.604138 0.649189 5 6 0 1.562584 -1.555800 0.128222 6 6 0 2.715024 -1.143311 -0.450839 7 1 0 3.945214 0.545843 -1.074784 8 1 0 2.330492 2.262445 -0.254639 9 1 0 1.332777 -2.614312 0.243321 10 1 0 3.452467 -1.854605 -0.823217 11 6 0 -0.632022 -1.039220 1.111129 12 1 0 -1.248176 -0.460291 1.791032 13 1 0 -0.892984 -2.089625 1.132295 14 16 0 -1.982485 -0.166551 -0.607251 15 6 0 -0.038426 1.769720 0.851098 16 1 0 -0.862163 1.598641 1.534349 17 1 0 0.071905 2.808704 0.563206 18 8 0 -1.467582 1.191199 -0.549716 19 8 0 -3.246882 -0.663319 -0.168250 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0043715 0.6915549 0.5923610 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.2819747195 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: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise3\Prod1_TS_PM6_Opt_Actual.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.006528 -0.000991 0.001541 Ang= 0.78 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372523656443E-02 A.U. after 16 cycles NFock= 15 Conv=0.44D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015083 0.000077272 0.000009968 2 6 0.000087307 -0.000008588 -0.000050837 3 6 -0.000332187 0.000226316 -0.000076989 4 6 -0.000015924 -0.000103876 0.000100942 5 6 0.000038141 -0.000013218 -0.000050547 6 6 -0.000037624 -0.000046121 0.000028024 7 1 0.000001242 -0.000001068 -0.000002105 8 1 -0.000003902 0.000005149 -0.000003731 9 1 -0.000005380 -0.000001101 -0.000006733 10 1 0.000004189 -0.000002373 -0.000002716 11 6 0.000414429 -0.000111798 0.000064716 12 1 -0.000068278 0.000044243 -0.000056807 13 1 0.000020933 -0.000036048 0.000063727 14 16 -0.000157910 0.000224968 0.000248762 15 6 0.000558305 0.000030911 0.000412897 16 1 -0.000147114 -0.000018681 -0.000083850 17 1 -0.000003675 -0.000033329 -0.000006351 18 8 -0.000140090 -0.000261237 -0.000384377 19 8 -0.000197381 0.000028577 -0.000203992 ------------------------------------------------------------------- Cartesian Forces: Max 0.000558305 RMS 0.000155926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000949679 RMS 0.000247534 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 --- -0.03411 0.00485 0.00768 0.00830 0.01043 Eigenvalues --- 0.01331 0.01782 0.01892 0.02202 0.02262 Eigenvalues --- 0.02326 0.02621 0.02818 0.03053 0.03157 Eigenvalues --- 0.03404 0.05981 0.07342 0.08098 0.08648 Eigenvalues --- 0.09314 0.10359 0.10707 0.10940 0.11147 Eigenvalues --- 0.11207 0.13213 0.14733 0.14884 0.16342 Eigenvalues --- 0.17868 0.21277 0.25555 0.26225 0.26409 Eigenvalues --- 0.26577 0.27295 0.27440 0.27685 0.28023 Eigenvalues --- 0.33701 0.39763 0.40422 0.44146 0.45176 Eigenvalues --- 0.49577 0.62604 0.64763 0.69029 0.71287 Eigenvalues --- 0.87237 Eigenvectors required to have negative eigenvalues: R19 D27 D20 D29 D17 1 0.69788 0.31576 -0.29612 0.25207 -0.23855 D37 R20 A22 R15 D38 1 -0.15416 0.13792 0.13368 -0.12186 -0.11214 RFO step: Lambda0=1.277156485D-05 Lambda=-1.73931151D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00520672 RMS(Int)= 0.00003270 Iteration 2 RMS(Cart)= 0.00004824 RMS(Int)= 0.00000367 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000367 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55876 -0.00006 0.00000 0.00028 0.00028 2.55904 R2 2.73671 -0.00003 0.00000 -0.00043 -0.00043 2.73628 R3 2.05541 0.00000 0.00000 -0.00001 -0.00001 2.05539 R4 2.75690 0.00012 0.00000 -0.00039 -0.00039 2.75651 R5 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R6 2.75889 0.00023 0.00000 -0.00120 -0.00120 2.75769 R7 2.58899 0.00003 0.00000 0.00109 0.00109 2.59008 R8 2.76163 0.00005 0.00000 -0.00057 -0.00057 2.76106 R9 2.59119 -0.00027 0.00000 0.00132 0.00132 2.59250 R10 2.55887 -0.00008 0.00000 0.00032 0.00032 2.55920 R11 2.05842 0.00000 0.00000 -0.00003 -0.00003 2.05839 R12 2.06008 0.00001 0.00000 0.00002 0.00002 2.06011 R13 2.05022 0.00003 0.00000 0.00027 0.00027 2.05049 R14 2.04571 0.00003 0.00000 0.00010 0.00010 2.04581 R15 2.74623 -0.00011 0.00000 0.00143 0.00143 2.74766 R16 2.69788 0.00010 0.00000 0.00041 0.00041 2.69829 R17 2.04810 0.00020 0.00000 0.00020 0.00021 2.04831 R18 2.04801 -0.00003 0.00000 0.00007 0.00007 2.04809 R19 3.93656 0.00059 0.00000 -0.01265 -0.01265 3.92391 R20 4.17277 -0.00009 0.00000 -0.00286 -0.00286 4.16991 A1 2.09769 0.00001 0.00000 -0.00013 -0.00013 2.09757 A2 2.12723 0.00000 0.00000 -0.00007 -0.00007 2.12716 A3 2.05826 -0.00001 0.00000 0.00020 0.00020 2.05846 A4 2.12403 0.00013 0.00000 -0.00016 -0.00016 2.12387 A5 2.11730 -0.00006 0.00000 -0.00008 -0.00008 2.11721 A6 2.04180 -0.00007 0.00000 0.00024 0.00024 2.04204 A7 2.06202 -0.00020 0.00000 0.00024 0.00024 2.06226 A8 2.10326 -0.00064 0.00000 -0.00030 -0.00030 2.10296 A9 2.11010 0.00085 0.00000 0.00005 0.00005 2.11015 A10 2.05074 0.00002 0.00000 0.00026 0.00026 2.05100 A11 2.12293 0.00024 0.00000 -0.00041 -0.00041 2.12252 A12 2.10293 -0.00025 0.00000 0.00005 0.00005 2.10298 A13 2.12265 0.00006 0.00000 -0.00018 -0.00018 2.12248 A14 2.04182 -0.00003 0.00000 0.00027 0.00027 2.04209 A15 2.11854 -0.00003 0.00000 -0.00009 -0.00009 2.11845 A16 2.10880 -0.00002 0.00000 -0.00003 -0.00003 2.10877 A17 2.05318 0.00001 0.00000 0.00015 0.00015 2.05333 A18 2.12120 0.00001 0.00000 -0.00012 -0.00012 2.12108 A19 2.14748 0.00003 0.00000 -0.00092 -0.00092 2.14656 A20 2.12723 -0.00001 0.00000 -0.00098 -0.00099 2.12624 A21 1.94831 -0.00001 0.00000 -0.00034 -0.00035 1.94796 A22 2.24813 -0.00005 0.00000 -0.00119 -0.00119 2.24694 A23 2.16395 0.00018 0.00000 0.00036 0.00036 2.16432 A24 2.13189 -0.00038 0.00000 -0.00086 -0.00086 2.13103 A25 1.67559 0.00095 0.00000 -0.00202 -0.00202 1.67357 A26 1.97813 0.00019 0.00000 0.00023 0.00023 1.97836 A27 1.72891 -0.00054 0.00000 0.00001 0.00001 1.72891 A28 2.12842 0.00078 0.00000 0.00005 0.00004 2.12846 A29 1.88273 0.00041 0.00000 -0.00615 -0.00614 1.87659 D1 0.02007 -0.00004 0.00000 0.00048 0.00048 0.02055 D2 -3.13341 -0.00003 0.00000 0.00065 0.00065 -3.13276 D3 -3.12319 -0.00002 0.00000 0.00010 0.00010 -3.12308 D4 0.00651 -0.00001 0.00000 0.00028 0.00028 0.00679 D5 0.00527 -0.00001 0.00000 -0.00040 -0.00040 0.00487 D6 -3.13688 0.00002 0.00000 -0.00070 -0.00070 -3.13758 D7 -3.13472 -0.00003 0.00000 -0.00004 -0.00004 -3.13476 D8 0.00632 0.00000 0.00000 -0.00034 -0.00034 0.00598 D9 -0.03013 0.00008 0.00000 0.00035 0.00035 -0.02978 D10 -3.03904 -0.00010 0.00000 0.00049 0.00049 -3.03854 D11 3.12287 0.00007 0.00000 0.00018 0.00018 3.12305 D12 0.11396 -0.00012 0.00000 0.00032 0.00032 0.11428 D13 0.01550 -0.00006 0.00000 -0.00121 -0.00121 0.01429 D14 -3.00359 -0.00012 0.00000 -0.00033 -0.00033 -3.00392 D15 3.02387 0.00000 0.00000 -0.00139 -0.00139 3.02248 D16 0.00478 -0.00005 0.00000 -0.00050 -0.00050 0.00428 D17 -2.88522 -0.00004 0.00000 0.00264 0.00264 -2.88257 D18 0.10117 -0.00013 0.00000 0.00044 0.00044 0.10161 D19 1.92784 -0.00025 0.00000 -0.00115 -0.00115 1.92670 D20 0.39274 -0.00014 0.00000 0.00278 0.00278 0.39552 D21 -2.90406 -0.00023 0.00000 0.00058 0.00058 -2.90348 D22 -1.07738 -0.00035 0.00000 -0.00101 -0.00101 -1.07839 D23 0.00864 0.00001 0.00000 0.00133 0.00133 0.00997 D24 3.13062 -0.00001 0.00000 0.00139 0.00139 3.13201 D25 3.02920 0.00010 0.00000 0.00042 0.00042 3.02963 D26 -0.13201 0.00008 0.00000 0.00049 0.00049 -0.13152 D27 -0.49129 0.00012 0.00000 -0.00589 -0.00589 -0.49718 D28 3.04680 0.00010 0.00000 0.00127 0.00127 3.04807 D29 2.77642 0.00004 0.00000 -0.00500 -0.00500 2.77143 D30 0.03133 0.00002 0.00000 0.00217 0.00217 0.03350 D31 -0.01965 0.00003 0.00000 -0.00053 -0.00053 -0.02018 D32 3.12253 0.00000 0.00000 -0.00022 -0.00022 3.12231 D33 -3.14076 0.00005 0.00000 -0.00060 -0.00060 -3.14136 D34 0.00141 0.00001 0.00000 -0.00029 -0.00029 0.00112 D35 1.82429 0.00027 0.00000 -0.00066 -0.00068 1.82362 D36 1.33185 0.00030 0.00000 0.00280 0.00282 1.33467 D37 0.97265 0.00071 0.00000 0.01507 0.01506 0.98771 D38 3.13611 0.00043 0.00000 0.01365 0.01365 -3.13343 Item Value Threshold Converged? Maximum Force 0.000950 0.000450 NO RMS Force 0.000248 0.000300 YES Maximum Displacement 0.029537 0.001800 NO RMS Displacement 0.005213 0.001200 NO Predicted change in Energy=-2.308146D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.010625 0.228033 -0.618170 2 6 0 2.146488 1.174325 -0.180424 3 6 0 0.902776 0.822394 0.495649 4 6 0 0.585007 -0.592324 0.660504 5 6 0 1.548936 -1.564543 0.150197 6 6 0 2.702051 -1.175952 -0.444249 7 1 0 3.946771 0.487272 -1.107501 8 1 0 2.356585 2.236764 -0.309191 9 1 0 1.307804 -2.618073 0.285850 10 1 0 3.428576 -1.902484 -0.808619 11 6 0 -0.632639 -1.004775 1.139372 12 1 0 -1.234293 -0.407432 1.816556 13 1 0 -0.903906 -2.051918 1.183185 14 16 0 -1.989103 -0.146832 -0.574660 15 6 0 -0.010197 1.791491 0.821075 16 1 0 -0.829920 1.643707 1.514685 17 1 0 0.110079 2.823214 0.511712 18 8 0 -1.446900 1.202182 -0.557408 19 8 0 -3.263180 -0.603655 -0.119834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354188 0.000000 3 C 2.457008 1.458681 0.000000 4 C 2.862100 2.503285 1.459308 0.000000 5 C 2.437263 2.822725 2.496863 1.461089 0.000000 6 C 1.447978 2.429415 2.848541 2.458247 1.354269 7 H 1.087667 2.138348 3.456632 3.948776 3.397258 8 H 2.135003 1.090640 2.182148 3.475994 3.913216 9 H 3.437611 3.911916 3.470573 2.183222 1.089253 10 H 2.179463 3.391923 3.937733 3.458429 2.136956 11 C 4.228728 3.770131 2.471927 1.371894 2.459893 12 H 4.934677 4.233151 2.797200 2.163445 3.444128 13 H 4.875101 4.644672 3.463881 2.149528 2.705740 14 S 5.013950 4.359357 3.232324 2.889660 3.879824 15 C 3.693398 2.456661 1.370609 2.462240 3.760842 16 H 4.615517 3.457271 2.171457 2.780554 4.220622 17 H 4.052748 2.710138 2.152187 3.451608 4.631782 18 O 4.563133 3.613216 2.602718 2.971902 4.138901 19 O 6.348281 5.694681 4.446079 3.926525 4.914538 6 7 8 9 10 6 C 0.000000 7 H 2.180722 0.000000 8 H 3.432815 2.495338 0.000000 9 H 2.134638 4.306825 5.002345 0.000000 10 H 1.090162 2.463492 4.304877 2.491506 0.000000 11 C 3.695580 5.314663 4.641268 2.663935 4.592823 12 H 4.603983 6.016148 4.940139 3.700304 5.555995 13 H 4.052009 5.934964 5.590239 2.453040 4.770746 14 S 4.804479 5.993380 4.963567 4.209169 5.699851 15 C 4.214623 4.591077 2.660342 4.633341 5.303444 16 H 4.925720 5.570456 3.719147 4.923685 6.008994 17 H 4.860608 4.774796 2.462639 5.576124 5.923506 18 O 4.783526 5.468581 3.949489 4.784749 5.785527 19 O 6.001396 7.358601 6.299650 5.011622 6.851349 11 12 13 14 15 11 C 0.000000 12 H 1.085073 0.000000 13 H 1.082595 1.792944 0.000000 14 S 2.348183 2.521025 2.810164 0.000000 15 C 2.882334 2.706410 3.962528 3.101812 0.000000 16 H 2.682208 2.112301 3.711201 2.985816 1.083920 17 H 3.949568 3.734572 5.024535 3.795780 1.083801 18 O 2.900473 2.876068 3.730103 1.454001 2.076443 19 O 2.943848 2.811493 3.059657 1.427875 4.147762 16 17 18 19 16 H 0.000000 17 H 1.811295 0.000000 18 O 2.206621 2.488965 0.000000 19 O 3.693649 4.849862 2.598344 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 3.010691 0.271661 -0.593081 2 6 0 2.130365 1.197416 -0.143828 3 6 0 0.885448 0.815482 0.513486 4 6 0 0.584837 -0.606342 0.646258 5 6 0 1.565925 -1.555220 0.124839 6 6 0 2.719052 -1.139503 -0.450940 7 1 0 3.947645 0.553080 -1.068413 8 1 0 2.327623 2.264925 -0.248759 9 1 0 1.337457 -2.614368 0.236555 10 1 0 3.458249 -1.848864 -0.823563 11 6 0 -0.631477 -1.044354 1.105408 12 1 0 -1.246889 -0.469008 1.789241 13 1 0 -0.889347 -2.095603 1.125164 14 16 0 -1.983873 -0.168715 -0.602880 15 6 0 -0.043013 1.765730 0.850471 16 1 0 -0.866829 1.593008 1.533389 17 1 0 0.066438 2.805111 0.563538 18 8 0 -1.459604 1.186558 -0.552899 19 8 0 -3.255816 -0.651317 -0.169194 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0118599 0.6907876 0.5918449 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3154357274 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: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise3\Prod1_TS_PM6_Opt_Actual.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000805 0.000135 -0.000128 Ang= -0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372771396349E-02 A.U. after 15 cycles NFock= 14 Conv=0.45D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004456 -0.000025008 -0.000003273 2 6 -0.000019099 0.000010462 0.000014679 3 6 0.000044281 -0.000071788 -0.000030746 4 6 0.000086471 0.000034772 -0.000031379 5 6 -0.000021912 0.000007661 0.000015343 6 6 0.000016561 0.000018039 -0.000008470 7 1 0.000000127 -0.000000135 -0.000000596 8 1 -0.000000124 0.000000045 0.000000171 9 1 -0.000000220 -0.000000278 -0.000001110 10 1 -0.000000177 0.000000285 -0.000000225 11 6 -0.000124371 0.000002059 -0.000010722 12 1 0.000007745 0.000000402 0.000020862 13 1 0.000001778 -0.000006770 0.000007405 14 16 -0.000025947 -0.000049961 -0.000055569 15 6 -0.000080935 0.000021422 -0.000015408 16 1 0.000001332 0.000004569 0.000009638 17 1 -0.000012228 -0.000000498 0.000001128 18 8 0.000087492 0.000068042 0.000040462 19 8 0.000034769 -0.000013319 0.000047809 ------------------------------------------------------------------- Cartesian Forces: Max 0.000124371 RMS 0.000034559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000142631 RMS 0.000036409 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 --- -0.03757 0.00464 0.00713 0.00830 0.01043 Eigenvalues --- 0.01329 0.01783 0.01935 0.02255 0.02281 Eigenvalues --- 0.02359 0.02633 0.02822 0.03054 0.03183 Eigenvalues --- 0.03406 0.06066 0.07379 0.08100 0.08651 Eigenvalues --- 0.09315 0.10362 0.10707 0.10940 0.11147 Eigenvalues --- 0.11207 0.13280 0.14733 0.14884 0.16349 Eigenvalues --- 0.17944 0.21288 0.25559 0.26225 0.26411 Eigenvalues --- 0.26579 0.27296 0.27441 0.27692 0.28023 Eigenvalues --- 0.33894 0.39763 0.40425 0.44178 0.45210 Eigenvalues --- 0.49584 0.62699 0.64764 0.69035 0.71298 Eigenvalues --- 0.87345 Eigenvectors required to have negative eigenvalues: R19 D27 D20 D29 D17 1 0.68966 0.31076 -0.27259 0.24878 -0.22149 D37 D38 D35 R20 A29 1 -0.19384 -0.15379 0.13856 0.13074 0.13064 RFO step: Lambda0=3.874153475D-07 Lambda=-4.76101899D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00076239 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55904 0.00002 0.00000 -0.00003 -0.00003 2.55901 R2 2.73628 -0.00001 0.00000 0.00006 0.00006 2.73634 R3 2.05539 0.00000 0.00000 0.00001 0.00001 2.05540 R4 2.75651 -0.00002 0.00000 0.00006 0.00006 2.75657 R5 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R6 2.75769 -0.00004 0.00000 0.00019 0.00019 2.75788 R7 2.59008 0.00003 0.00000 -0.00017 -0.00017 2.58990 R8 2.76106 -0.00002 0.00000 0.00005 0.00005 2.76110 R9 2.59250 0.00011 0.00000 -0.00013 -0.00013 2.59237 R10 2.55920 0.00002 0.00000 -0.00003 -0.00003 2.55917 R11 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R12 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R13 2.05049 0.00001 0.00000 -0.00001 -0.00001 2.05048 R14 2.04581 0.00001 0.00000 -0.00001 -0.00001 2.04580 R15 2.74766 0.00006 0.00000 -0.00018 -0.00018 2.74749 R16 2.69829 -0.00001 0.00000 -0.00005 -0.00005 2.69825 R17 2.04831 -0.00002 0.00000 -0.00001 -0.00001 2.04830 R18 2.04809 0.00000 0.00000 -0.00004 -0.00004 2.04805 R19 3.92391 -0.00010 0.00000 0.00285 0.00285 3.92676 R20 4.16991 0.00002 0.00000 0.00124 0.00124 4.17115 A1 2.09757 0.00000 0.00000 0.00003 0.00003 2.09760 A2 2.12716 0.00000 0.00000 0.00001 0.00001 2.12717 A3 2.05846 0.00000 0.00000 -0.00004 -0.00004 2.05842 A4 2.12387 -0.00002 0.00000 -0.00001 -0.00001 2.12387 A5 2.11721 0.00001 0.00000 0.00004 0.00004 2.11725 A6 2.04204 0.00001 0.00000 -0.00003 -0.00003 2.04201 A7 2.06226 0.00003 0.00000 -0.00002 -0.00002 2.06224 A8 2.10296 0.00008 0.00000 0.00007 0.00007 2.10303 A9 2.11015 -0.00011 0.00000 -0.00001 -0.00001 2.11015 A10 2.05100 0.00000 0.00000 -0.00003 -0.00003 2.05098 A11 2.12252 -0.00004 0.00000 0.00000 0.00000 2.12252 A12 2.10298 0.00004 0.00000 0.00005 0.00005 2.10304 A13 2.12248 -0.00001 0.00000 0.00001 0.00001 2.12248 A14 2.04209 0.00000 0.00000 -0.00002 -0.00002 2.04207 A15 2.11845 0.00000 0.00000 0.00001 0.00001 2.11846 A16 2.10877 0.00000 0.00000 0.00002 0.00002 2.10879 A17 2.05333 0.00000 0.00000 -0.00003 -0.00003 2.05330 A18 2.12108 0.00000 0.00000 0.00001 0.00001 2.12110 A19 2.14656 -0.00001 0.00000 0.00011 0.00011 2.14667 A20 2.12624 0.00000 0.00000 0.00018 0.00018 2.12642 A21 1.94796 0.00000 0.00000 0.00004 0.00004 1.94800 A22 2.24694 0.00002 0.00000 0.00015 0.00015 2.24709 A23 2.16432 -0.00002 0.00000 0.00004 0.00004 2.16436 A24 2.13103 0.00005 0.00000 0.00020 0.00020 2.13124 A25 1.67357 -0.00014 0.00000 -0.00054 -0.00054 1.67303 A26 1.97836 -0.00003 0.00000 -0.00012 -0.00012 1.97824 A27 1.72891 0.00006 0.00000 0.00038 0.00038 1.72929 A28 2.12846 -0.00010 0.00000 -0.00018 -0.00018 2.12828 A29 1.87659 -0.00006 0.00000 0.00006 0.00006 1.87665 D1 0.02055 0.00000 0.00000 -0.00013 -0.00013 0.02042 D2 -3.13276 0.00000 0.00000 -0.00004 -0.00004 -3.13279 D3 -3.12308 0.00000 0.00000 -0.00011 -0.00011 -3.12319 D4 0.00679 0.00000 0.00000 -0.00002 -0.00002 0.00678 D5 0.00487 0.00000 0.00000 -0.00004 -0.00004 0.00483 D6 -3.13758 0.00000 0.00000 -0.00003 -0.00003 -3.13761 D7 -3.13476 0.00000 0.00000 -0.00006 -0.00006 -3.13481 D8 0.00598 0.00000 0.00000 -0.00005 -0.00005 0.00593 D9 -0.02978 -0.00001 0.00000 0.00028 0.00028 -0.02950 D10 -3.03854 0.00001 0.00000 -0.00014 -0.00014 -3.03869 D11 3.12305 -0.00001 0.00000 0.00019 0.00019 3.12324 D12 0.11428 0.00001 0.00000 -0.00023 -0.00023 0.11405 D13 0.01429 0.00000 0.00000 -0.00026 -0.00026 0.01403 D14 -3.00392 0.00001 0.00000 -0.00049 -0.00049 -3.00441 D15 3.02248 0.00000 0.00000 0.00017 0.00017 3.02265 D16 0.00428 0.00000 0.00000 -0.00007 -0.00007 0.00421 D17 -2.88257 -0.00001 0.00000 -0.00120 -0.00120 -2.88377 D18 0.10161 0.00002 0.00000 -0.00020 -0.00020 0.10142 D19 1.92670 0.00002 0.00000 -0.00005 -0.00005 1.92665 D20 0.39552 0.00000 0.00000 -0.00163 -0.00163 0.39390 D21 -2.90348 0.00003 0.00000 -0.00063 -0.00063 -2.90410 D22 -1.07839 0.00002 0.00000 -0.00048 -0.00048 -1.07887 D23 0.00997 0.00000 0.00000 0.00011 0.00011 0.01008 D24 3.13201 0.00000 0.00000 0.00015 0.00015 3.13216 D25 3.02963 -0.00001 0.00000 0.00034 0.00034 3.02996 D26 -0.13152 -0.00001 0.00000 0.00038 0.00038 -0.13114 D27 -0.49718 -0.00002 0.00000 0.00140 0.00140 -0.49578 D28 3.04807 0.00000 0.00000 0.00037 0.00037 3.04844 D29 2.77143 -0.00001 0.00000 0.00117 0.00117 2.77259 D30 0.03350 0.00001 0.00000 0.00013 0.00013 0.03363 D31 -0.02018 0.00000 0.00000 0.00004 0.00004 -0.02013 D32 3.12231 0.00000 0.00000 0.00004 0.00004 3.12235 D33 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14137 D34 0.00112 0.00000 0.00000 -0.00001 -0.00001 0.00111 D35 1.82362 -0.00006 0.00000 -0.00260 -0.00260 1.82101 D36 1.33467 -0.00006 0.00000 -0.00246 -0.00246 1.33221 D37 0.98771 -0.00008 0.00000 -0.00017 -0.00017 0.98754 D38 -3.13343 -0.00005 0.00000 -0.00001 -0.00001 -3.13345 Item Value Threshold Converged? Maximum Force 0.000143 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.002907 0.001800 NO RMS Displacement 0.000763 0.001200 YES Predicted change in Energy=-4.434043D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.010500 0.228005 -0.618219 2 6 0 2.146592 1.174386 -0.180265 3 6 0 0.902772 0.822570 0.495741 4 6 0 0.584856 -0.592219 0.660584 5 6 0 1.548622 -1.564503 0.150024 6 6 0 2.701707 -1.175988 -0.444490 7 1 0 3.946664 0.487132 -1.107581 8 1 0 2.356862 2.236810 -0.308847 9 1 0 1.307332 -2.618019 0.285526 10 1 0 3.428087 -1.902555 -0.809079 11 6 0 -0.632590 -1.004531 1.139885 12 1 0 -1.234539 -0.406717 1.816382 13 1 0 -0.904025 -2.051610 1.184085 14 16 0 -1.988817 -0.147081 -0.576129 15 6 0 -0.009906 1.791685 0.821556 16 1 0 -0.830270 1.643546 1.514322 17 1 0 0.110491 2.823566 0.512844 18 8 0 -1.447136 1.202038 -0.558508 19 8 0 -3.261641 -0.605123 -0.119103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354170 0.000000 3 C 2.457016 1.458714 0.000000 4 C 2.862141 2.503385 1.459408 0.000000 5 C 2.437287 2.822795 2.496950 1.461113 0.000000 6 C 1.448009 2.429449 2.848585 2.458259 1.354252 7 H 1.087670 2.138338 3.456651 3.948818 3.397262 8 H 2.135006 1.090639 2.182158 3.476091 3.913285 9 H 3.437643 3.911988 3.470664 2.183233 1.089255 10 H 2.179471 3.391931 3.937775 3.458446 2.136948 11 C 4.228732 3.770189 2.471954 1.371825 2.459894 12 H 4.934623 4.233029 2.797023 2.163441 3.444300 13 H 4.875290 4.644864 3.463992 2.149568 2.705925 14 S 5.013544 4.359425 3.232710 2.889879 3.879414 15 C 3.693358 2.456662 1.370518 2.462245 3.760845 16 H 4.615517 3.457375 2.171392 2.780305 4.220428 17 H 4.052936 2.710333 2.152205 3.451729 4.631955 18 O 4.563203 3.613684 2.603364 2.972295 4.138880 19 O 6.346887 5.693802 4.445074 3.924745 4.912379 6 7 8 9 10 6 C 0.000000 7 H 2.180728 0.000000 8 H 3.432857 2.495360 0.000000 9 H 2.134634 4.306830 5.002415 0.000000 10 H 1.090161 2.463460 4.304893 2.491515 0.000000 11 C 3.695562 5.314671 4.641330 2.663939 4.592820 12 H 4.604059 6.016095 4.939939 3.700606 5.556137 13 H 4.052195 5.935161 5.590419 2.453228 4.770966 14 S 4.803852 5.992879 4.963799 4.208632 5.699017 15 C 4.214594 4.591064 2.660364 4.633350 5.303411 16 H 4.925604 5.570527 3.719370 4.923435 6.008879 17 H 4.860794 4.775031 2.462852 5.576284 5.923693 18 O 4.783399 5.468606 3.950124 4.784592 5.785246 19 O 5.999441 7.357294 6.299219 5.009091 6.849223 11 12 13 14 15 11 C 0.000000 12 H 1.085068 0.000000 13 H 1.082592 1.792962 0.000000 14 S 2.349314 2.521994 2.811113 0.000000 15 C 2.882341 2.705989 3.962549 3.102970 0.000000 16 H 2.681714 2.111457 3.710616 2.986396 1.083913 17 H 3.949642 3.734038 5.024654 3.797064 1.083779 18 O 2.901201 2.876351 3.730660 1.453909 2.077954 19 O 2.942191 2.809735 3.057610 1.427851 4.147688 16 17 18 19 16 H 0.000000 17 H 1.811197 0.000000 18 O 2.207278 2.490652 0.000000 19 O 3.692716 4.850416 2.598334 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 3.010432 0.271098 -0.593231 2 6 0 2.130554 1.197167 -0.143802 3 6 0 0.885521 0.815675 0.513619 4 6 0 0.584503 -0.606146 0.646593 5 6 0 1.565198 -1.555344 0.124947 6 6 0 2.718320 -1.139998 -0.451070 7 1 0 3.947413 0.552163 -1.068726 8 1 0 2.328179 2.264609 -0.248708 9 1 0 1.336381 -2.614417 0.236673 10 1 0 3.457201 -1.849583 -0.823891 11 6 0 -0.631655 -1.043731 1.106358 12 1 0 -1.247185 -0.467695 1.789496 13 1 0 -0.889899 -2.094875 1.126665 14 16 0 -1.983790 -0.168507 -0.603902 15 6 0 -0.042434 1.766159 0.850963 16 1 0 -0.866845 1.593340 1.533126 17 1 0 0.067301 2.805628 0.564537 18 8 0 -1.459783 1.186762 -0.553784 19 8 0 -3.254534 -0.652056 -0.167842 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0108095 0.6909090 0.5919807 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3131312522 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: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise3\Prod1_TS_PM6_Opt_Actual.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000102 -0.000003 0.000049 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372777514178E-02 A.U. after 13 cycles NFock= 12 Conv=0.95D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002499 0.000011355 0.000000983 2 6 0.000009672 -0.000001021 -0.000009745 3 6 -0.000027003 0.000034398 0.000015965 4 6 -0.000024679 -0.000017929 0.000017112 5 6 0.000008559 -0.000003085 -0.000006673 6 6 -0.000007056 -0.000008094 0.000002319 7 1 0.000000196 0.000000059 0.000000196 8 1 0.000000191 0.000000180 0.000000255 9 1 0.000000616 -0.000000091 0.000001035 10 1 0.000000364 -0.000000182 0.000000372 11 6 0.000042214 -0.000004861 -0.000000623 12 1 -0.000003334 0.000000060 -0.000005070 13 1 -0.000000826 0.000000715 -0.000000796 14 16 -0.000004852 0.000031855 0.000007742 15 6 0.000046703 -0.000011621 0.000016988 16 1 -0.000005352 0.000000604 -0.000005156 17 1 -0.000005319 -0.000004854 -0.000005010 18 8 -0.000019599 -0.000030188 -0.000023139 19 8 -0.000007996 0.000002699 -0.000006755 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046703 RMS 0.000014262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071732 RMS 0.000016867 Search for a saddle point. Step number 5 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04314 0.00448 0.00628 0.00831 0.01042 Eigenvalues --- 0.01328 0.01782 0.01909 0.02252 0.02278 Eigenvalues --- 0.02409 0.02631 0.02819 0.03055 0.03225 Eigenvalues --- 0.03392 0.06143 0.07398 0.08105 0.08652 Eigenvalues --- 0.09313 0.10365 0.10708 0.10940 0.11147 Eigenvalues --- 0.11207 0.13407 0.14733 0.14884 0.16358 Eigenvalues --- 0.18070 0.21304 0.25566 0.26225 0.26413 Eigenvalues --- 0.26583 0.27297 0.27442 0.27707 0.28023 Eigenvalues --- 0.34276 0.39764 0.40433 0.44243 0.45283 Eigenvalues --- 0.49594 0.62849 0.64765 0.69033 0.71317 Eigenvalues --- 0.87455 Eigenvectors required to have negative eigenvalues: R19 D27 D20 D29 D17 1 0.71219 0.31880 -0.28427 0.25868 -0.23058 R20 D37 R15 A22 A29 1 0.15487 -0.14517 -0.12925 0.12134 0.11383 RFO step: Lambda0=5.649276661D-08 Lambda=-7.01351962D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00039490 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55901 -0.00001 0.00000 0.00000 0.00000 2.55901 R2 2.73634 0.00000 0.00000 -0.00001 -0.00001 2.73633 R3 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R4 2.75657 0.00001 0.00000 0.00000 0.00000 2.75657 R5 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R6 2.75788 0.00003 0.00000 -0.00003 -0.00003 2.75785 R7 2.58990 -0.00001 0.00000 0.00002 0.00002 2.58993 R8 2.76110 0.00001 0.00000 -0.00001 -0.00001 2.76110 R9 2.59237 -0.00003 0.00000 0.00003 0.00003 2.59240 R10 2.55917 -0.00001 0.00000 0.00001 0.00001 2.55917 R11 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R12 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R13 2.05048 0.00000 0.00000 0.00001 0.00001 2.05049 R14 2.04580 0.00000 0.00000 0.00000 0.00000 2.04580 R15 2.74749 -0.00003 0.00000 0.00004 0.00004 2.74753 R16 2.69825 0.00000 0.00000 0.00003 0.00003 2.69828 R17 2.04830 0.00001 0.00000 0.00001 0.00001 2.04830 R18 2.04805 0.00000 0.00000 0.00000 0.00000 2.04804 R19 3.92676 0.00004 0.00000 -0.00059 -0.00059 3.92617 R20 4.17115 -0.00001 0.00000 -0.00003 -0.00003 4.17112 A1 2.09760 0.00000 0.00000 -0.00001 -0.00001 2.09759 A2 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A3 2.05842 0.00000 0.00000 0.00001 0.00001 2.05842 A4 2.12387 0.00001 0.00000 0.00000 0.00000 2.12387 A5 2.11725 0.00000 0.00000 0.00000 0.00000 2.11725 A6 2.04201 0.00000 0.00000 0.00000 0.00000 2.04202 A7 2.06224 -0.00001 0.00000 0.00001 0.00001 2.06225 A8 2.10303 -0.00004 0.00000 -0.00004 -0.00004 2.10299 A9 2.11015 0.00006 0.00000 0.00001 0.00001 2.11016 A10 2.05098 0.00000 0.00000 0.00000 0.00000 2.05097 A11 2.12252 0.00002 0.00000 0.00000 0.00000 2.12252 A12 2.10304 -0.00002 0.00000 -0.00001 -0.00001 2.10303 A13 2.12248 0.00000 0.00000 0.00000 0.00000 2.12249 A14 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 A15 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A16 2.10879 0.00000 0.00000 0.00000 0.00000 2.10878 A17 2.05330 0.00000 0.00000 0.00000 0.00000 2.05331 A18 2.12110 0.00000 0.00000 0.00000 0.00000 2.12109 A19 2.14667 0.00000 0.00000 -0.00002 -0.00002 2.14664 A20 2.12642 0.00000 0.00000 -0.00003 -0.00003 2.12639 A21 1.94800 0.00000 0.00000 -0.00003 -0.00003 1.94797 A22 2.24709 -0.00001 0.00000 -0.00013 -0.00013 2.24696 A23 2.16436 0.00001 0.00000 0.00002 0.00002 2.16438 A24 2.13124 -0.00002 0.00000 -0.00001 -0.00001 2.13122 A25 1.67303 0.00007 0.00000 0.00002 0.00002 1.67305 A26 1.97824 0.00001 0.00000 -0.00001 -0.00001 1.97822 A27 1.72929 -0.00004 0.00000 -0.00023 -0.00023 1.72906 A28 2.12828 0.00004 0.00000 -0.00008 -0.00008 2.12820 A29 1.87665 0.00002 0.00000 -0.00043 -0.00043 1.87622 D1 0.02042 0.00000 0.00000 0.00000 0.00000 0.02042 D2 -3.13279 0.00000 0.00000 -0.00001 -0.00001 -3.13280 D3 -3.12319 0.00000 0.00000 0.00000 0.00000 -3.12319 D4 0.00678 0.00000 0.00000 0.00000 0.00000 0.00677 D5 0.00483 0.00000 0.00000 0.00000 0.00000 0.00483 D6 -3.13761 0.00000 0.00000 0.00001 0.00001 -3.13760 D7 -3.13481 0.00000 0.00000 0.00000 0.00000 -3.13482 D8 0.00593 0.00000 0.00000 0.00001 0.00001 0.00594 D9 -0.02950 0.00000 0.00000 -0.00001 -0.00001 -0.02951 D10 -3.03869 -0.00001 0.00000 0.00017 0.00017 -3.03852 D11 3.12324 0.00000 0.00000 0.00000 0.00000 3.12324 D12 0.11405 -0.00001 0.00000 0.00018 0.00018 0.11423 D13 0.01403 0.00000 0.00000 0.00001 0.00001 0.01404 D14 -3.00441 0.00000 0.00000 0.00011 0.00011 -3.00430 D15 3.02265 0.00000 0.00000 -0.00017 -0.00017 3.02248 D16 0.00421 0.00000 0.00000 -0.00008 -0.00008 0.00413 D17 -2.88377 0.00000 0.00000 0.00013 0.00013 -2.88363 D18 0.10142 -0.00001 0.00000 0.00009 0.00009 0.10150 D19 1.92665 -0.00002 0.00000 -0.00019 -0.00019 1.92646 D20 0.39390 0.00000 0.00000 0.00032 0.00032 0.39421 D21 -2.90410 -0.00001 0.00000 0.00027 0.00027 -2.90383 D22 -1.07887 -0.00002 0.00000 0.00000 0.00000 -1.07888 D23 0.01008 0.00000 0.00000 -0.00001 -0.00001 0.01007 D24 3.13216 0.00000 0.00000 -0.00003 -0.00003 3.13213 D25 3.02996 0.00000 0.00000 -0.00011 -0.00011 3.02986 D26 -0.13114 0.00000 0.00000 -0.00012 -0.00012 -0.13126 D27 -0.49578 0.00001 0.00000 -0.00039 -0.00039 -0.49617 D28 3.04844 0.00000 0.00000 -0.00012 -0.00012 3.04832 D29 2.77259 0.00000 0.00000 -0.00029 -0.00029 2.77230 D30 0.03363 0.00000 0.00000 -0.00002 -0.00002 0.03361 D31 -0.02013 0.00000 0.00000 0.00000 0.00000 -0.02013 D32 3.12235 0.00000 0.00000 -0.00001 -0.00001 3.12234 D33 -3.14137 0.00000 0.00000 0.00002 0.00002 -3.14134 D34 0.00111 0.00000 0.00000 0.00001 0.00001 0.00112 D35 1.82101 0.00001 0.00000 -0.00069 -0.00069 1.82032 D36 1.33221 0.00001 0.00000 -0.00044 -0.00044 1.33177 D37 0.98754 0.00004 0.00000 0.00090 0.00090 0.98844 D38 -3.13345 0.00003 0.00000 0.00084 0.00084 -3.13260 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.002076 0.001800 NO RMS Displacement 0.000395 0.001200 YES Predicted change in Energy=-6.821138D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.010579 0.228060 -0.618119 2 6 0 2.146589 1.174382 -0.180195 3 6 0 0.902757 0.822478 0.495744 4 6 0 0.584913 -0.592316 0.660546 5 6 0 1.548762 -1.564535 0.150031 6 6 0 2.701859 -1.175948 -0.444422 7 1 0 3.946753 0.487252 -1.107428 8 1 0 2.356805 2.236821 -0.308747 9 1 0 1.307539 -2.618067 0.285525 10 1 0 3.428302 -1.902473 -0.808969 11 6 0 -0.632592 -1.004708 1.139667 12 1 0 -1.234506 -0.407060 1.816349 13 1 0 -0.903979 -2.051806 1.183717 14 16 0 -1.989099 -0.146981 -0.575756 15 6 0 -0.010063 1.791553 0.821328 16 1 0 -0.830417 1.643487 1.514126 17 1 0 0.110225 2.823382 0.512400 18 8 0 -1.446743 1.201897 -0.558832 19 8 0 -3.262124 -0.604024 -0.118236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354172 0.000000 3 C 2.457018 1.458714 0.000000 4 C 2.862141 2.503377 1.459393 0.000000 5 C 2.437285 2.822785 2.496933 1.461109 0.000000 6 C 1.448004 2.429443 2.848576 2.458259 1.354255 7 H 1.087670 2.138340 3.456652 3.948818 3.397262 8 H 2.135007 1.090639 2.182161 3.476082 3.913275 9 H 3.437638 3.911977 3.470647 2.183230 1.089255 10 H 2.179469 3.391929 3.937767 3.458445 2.136949 11 C 4.228737 3.770187 2.471951 1.371839 2.459897 12 H 4.934648 4.233078 2.797079 2.163443 3.444263 13 H 4.875260 4.644836 3.463973 2.149562 2.705897 14 S 5.013904 4.359631 3.232769 2.890036 3.879780 15 C 3.693345 2.456643 1.370530 2.462251 3.760839 16 H 4.615534 3.457362 2.171417 2.780391 4.220504 17 H 4.052878 2.710289 2.152208 3.451705 4.631902 18 O 4.562850 3.613331 2.603122 2.972156 4.138682 19 O 6.347366 5.693922 4.445011 3.925091 4.913164 6 7 8 9 10 6 C 0.000000 7 H 2.180727 0.000000 8 H 3.432851 2.495359 0.000000 9 H 2.134633 4.306829 5.002405 0.000000 10 H 1.090162 2.463464 4.304891 2.491511 0.000000 11 C 3.695568 5.314676 4.641325 2.663943 4.592823 12 H 4.604046 6.016120 4.940005 3.700536 5.556107 13 H 4.052164 5.935129 5.590391 2.453204 4.770928 14 S 4.804281 5.993268 4.963938 4.209025 5.699507 15 C 4.214583 4.591045 2.660337 4.633348 5.303400 16 H 4.925657 5.570527 3.719314 4.923531 6.008934 17 H 4.860732 4.774965 2.462815 5.576235 5.923627 18 O 4.783110 5.468224 3.949758 4.784468 5.784959 19 O 6.000216 7.357805 6.299132 5.010111 6.850174 11 12 13 14 15 11 C 0.000000 12 H 1.085072 0.000000 13 H 1.082592 1.792947 0.000000 14 S 2.349145 2.521749 2.810977 0.000000 15 C 2.882353 2.706146 3.962552 3.102635 0.000000 16 H 2.681844 2.111721 3.710764 2.985955 1.083916 17 H 3.949622 3.734212 5.024613 3.796617 1.083779 18 O 2.901180 2.876677 3.730637 1.453929 2.077639 19 O 2.942331 2.809386 3.058105 1.427868 4.146984 16 17 18 19 16 H 0.000000 17 H 1.811192 0.000000 18 O 2.207264 2.490161 0.000000 19 O 3.691762 4.849490 2.598285 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 3.010570 0.271537 -0.592929 2 6 0 2.130477 1.197355 -0.143396 3 6 0 0.885423 0.815498 0.513775 4 6 0 0.584619 -0.606389 0.646370 5 6 0 1.565537 -1.555301 0.124637 6 6 0 2.718670 -1.139634 -0.451135 7 1 0 3.947566 0.552871 -1.068234 8 1 0 2.327942 2.264854 -0.248020 9 1 0 1.336891 -2.614439 0.236104 10 1 0 3.457718 -1.849016 -0.824014 11 6 0 -0.631585 -1.044282 1.105762 12 1 0 -1.247194 -0.468632 1.789161 13 1 0 -0.889668 -2.095473 1.125666 14 16 0 -1.983970 -0.168561 -0.603815 15 6 0 -0.042799 1.765771 0.851024 16 1 0 -0.867236 1.592785 1.533119 17 1 0 0.066742 2.805266 0.564619 18 8 0 -1.459426 1.186535 -0.554052 19 8 0 -3.254914 -0.651356 -0.167449 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112610 0.6908489 0.5919375 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3143412619 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: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise3\Prod1_TS_PM6_Opt_Actual.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000095 0.000007 -0.000023 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372778112808E-02 A.U. after 12 cycles NFock= 11 Conv=0.82D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000393 0.000002056 0.000000378 2 6 0.000001596 -0.000000695 -0.000001577 3 6 -0.000004966 0.000006714 0.000001740 4 6 -0.000005626 -0.000002268 0.000001664 5 6 0.000001552 -0.000000571 -0.000000928 6 6 -0.000001291 -0.000001369 0.000000498 7 1 0.000000019 0.000000025 0.000000016 8 1 0.000000021 0.000000033 0.000000014 9 1 0.000000131 -0.000000010 0.000000281 10 1 0.000000038 -0.000000045 0.000000032 11 6 0.000006320 -0.000000079 0.000000620 12 1 0.000000194 -0.000000150 0.000000309 13 1 0.000000073 0.000000035 -0.000000408 14 16 0.000000211 0.000004676 0.000000235 15 6 0.000006037 -0.000003220 0.000001633 16 1 0.000000185 0.000000329 -0.000000478 17 1 -0.000000048 -0.000000388 -0.000000598 18 8 -0.000002665 -0.000005645 -0.000001349 19 8 -0.000001390 0.000000573 -0.000002081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006714 RMS 0.000002256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008761 RMS 0.000002357 Search for a saddle point. Step number 6 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03774 0.00476 0.00616 0.00831 0.01041 Eigenvalues --- 0.01320 0.01781 0.01891 0.02253 0.02274 Eigenvalues --- 0.02413 0.02642 0.02817 0.03055 0.03219 Eigenvalues --- 0.03384 0.06147 0.07413 0.08102 0.08655 Eigenvalues --- 0.09316 0.10365 0.10708 0.10940 0.11147 Eigenvalues --- 0.11207 0.13442 0.14733 0.14884 0.16363 Eigenvalues --- 0.18128 0.21318 0.25570 0.26225 0.26414 Eigenvalues --- 0.26585 0.27298 0.27442 0.27711 0.28023 Eigenvalues --- 0.34379 0.39765 0.40437 0.44267 0.45304 Eigenvalues --- 0.49593 0.62903 0.64765 0.69041 0.71327 Eigenvalues --- 0.87513 Eigenvectors required to have negative eigenvalues: R19 D27 D20 D29 D17 1 -0.71851 -0.31978 0.28874 -0.25936 0.23218 R20 D37 R15 A22 R9 1 -0.16931 0.13148 0.12314 -0.11604 0.09705 RFO step: Lambda0=1.049839819D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00004751 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R2 2.73633 0.00000 0.00000 0.00000 0.00000 2.73633 R3 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R4 2.75657 0.00000 0.00000 0.00000 0.00000 2.75657 R5 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R6 2.75785 0.00000 0.00000 0.00000 0.00000 2.75785 R7 2.58993 0.00000 0.00000 0.00000 0.00000 2.58993 R8 2.76110 0.00000 0.00000 0.00000 0.00000 2.76110 R9 2.59240 -0.00001 0.00000 0.00000 0.00000 2.59240 R10 2.55917 0.00000 0.00000 0.00000 0.00000 2.55917 R11 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R12 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R13 2.05049 0.00000 0.00000 0.00000 0.00000 2.05049 R14 2.04580 0.00000 0.00000 0.00000 0.00000 2.04580 R15 2.74753 0.00000 0.00000 0.00000 0.00000 2.74753 R16 2.69828 0.00000 0.00000 0.00000 0.00000 2.69828 R17 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R18 2.04804 0.00000 0.00000 0.00000 0.00000 2.04805 R19 3.92617 0.00000 0.00000 -0.00014 -0.00014 3.92603 R20 4.17112 0.00000 0.00000 0.00001 0.00001 4.17114 A1 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A2 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A3 2.05842 0.00000 0.00000 0.00000 0.00000 2.05843 A4 2.12387 0.00000 0.00000 0.00000 0.00000 2.12387 A5 2.11725 0.00000 0.00000 0.00000 0.00000 2.11725 A6 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A7 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 A8 2.10299 0.00000 0.00000 0.00000 0.00000 2.10299 A9 2.11016 0.00001 0.00000 0.00000 0.00000 2.11016 A10 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 A11 2.12252 0.00000 0.00000 0.00000 0.00000 2.12252 A12 2.10303 0.00000 0.00000 0.00000 0.00000 2.10303 A13 2.12249 0.00000 0.00000 0.00000 0.00000 2.12249 A14 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 A15 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A16 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A17 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A18 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A19 2.14664 0.00000 0.00000 0.00000 0.00000 2.14664 A20 2.12639 0.00000 0.00000 -0.00001 -0.00001 2.12638 A21 1.94797 0.00000 0.00000 0.00000 0.00000 1.94798 A22 2.24696 0.00000 0.00000 0.00001 0.00001 2.24697 A23 2.16438 0.00000 0.00000 0.00000 0.00000 2.16438 A24 2.13122 0.00000 0.00000 -0.00001 -0.00001 2.13122 A25 1.67305 0.00001 0.00000 -0.00001 -0.00001 1.67304 A26 1.97822 0.00000 0.00000 0.00000 0.00000 1.97823 A27 1.72906 -0.00001 0.00000 -0.00003 -0.00003 1.72902 A28 2.12820 0.00001 0.00000 0.00004 0.00004 2.12824 A29 1.87622 0.00001 0.00000 0.00003 0.00003 1.87625 D1 0.02042 0.00000 0.00000 0.00000 0.00000 0.02043 D2 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D3 -3.12319 0.00000 0.00000 0.00000 0.00000 -3.12319 D4 0.00677 0.00000 0.00000 0.00000 0.00000 0.00677 D5 0.00483 0.00000 0.00000 0.00001 0.00001 0.00485 D6 -3.13760 0.00000 0.00000 0.00001 0.00001 -3.13759 D7 -3.13482 0.00000 0.00000 0.00001 0.00001 -3.13480 D8 0.00594 0.00000 0.00000 0.00001 0.00001 0.00595 D9 -0.02951 0.00000 0.00000 -0.00003 -0.00003 -0.02954 D10 -3.03852 0.00000 0.00000 -0.00001 -0.00001 -3.03853 D11 3.12324 0.00000 0.00000 -0.00002 -0.00002 3.12321 D12 0.11423 0.00000 0.00000 -0.00001 -0.00001 0.11422 D13 0.01404 0.00000 0.00000 0.00004 0.00004 0.01408 D14 -3.00430 0.00000 0.00000 0.00005 0.00005 -3.00426 D15 3.02248 0.00000 0.00000 0.00002 0.00002 3.02250 D16 0.00413 0.00000 0.00000 0.00003 0.00003 0.00416 D17 -2.88363 0.00000 0.00000 0.00004 0.00004 -2.88359 D18 0.10150 0.00000 0.00000 0.00001 0.00001 0.10151 D19 1.92646 0.00000 0.00000 -0.00004 -0.00004 1.92642 D20 0.39421 0.00000 0.00000 0.00006 0.00006 0.39427 D21 -2.90383 0.00000 0.00000 0.00003 0.00003 -2.90381 D22 -1.07888 0.00000 0.00000 -0.00002 -0.00002 -1.07890 D23 0.01007 0.00000 0.00000 -0.00003 -0.00003 0.01004 D24 3.13213 0.00000 0.00000 -0.00003 -0.00003 3.13210 D25 3.02986 0.00000 0.00000 -0.00003 -0.00003 3.02982 D26 -0.13126 0.00000 0.00000 -0.00004 -0.00004 -0.13130 D27 -0.49617 0.00000 0.00000 -0.00005 -0.00005 -0.49622 D28 3.04832 0.00000 0.00000 -0.00003 -0.00003 3.04830 D29 2.77230 0.00000 0.00000 -0.00004 -0.00004 2.77226 D30 0.03361 0.00000 0.00000 -0.00002 -0.00002 0.03359 D31 -0.02013 0.00000 0.00000 0.00000 0.00000 -0.02013 D32 3.12234 0.00000 0.00000 0.00000 0.00000 3.12234 D33 -3.14134 0.00000 0.00000 0.00001 0.00001 -3.14134 D34 0.00112 0.00000 0.00000 0.00000 0.00000 0.00113 D35 1.82032 0.00000 0.00000 0.00009 0.00009 1.82041 D36 1.33177 0.00000 0.00000 0.00008 0.00008 1.33185 D37 0.98844 0.00000 0.00000 0.00002 0.00002 0.98846 D38 -3.13260 0.00000 0.00000 0.00000 0.00000 -3.13261 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000236 0.001800 YES RMS Displacement 0.000048 0.001200 YES Predicted change in Energy=-2.105390D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3542 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0877 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4587 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0906 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,15) 1.3705 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4611 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3718 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3543 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0893 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0902 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0851 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0826 -DE/DX = 0.0 ! ! R15 R(14,18) 1.4539 -DE/DX = 0.0 ! ! R16 R(14,19) 1.4279 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0839 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0838 -DE/DX = 0.0 ! ! R19 R(15,18) 2.0776 -DE/DX = 0.0 ! ! R20 R(16,18) 2.2073 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1832 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.8777 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.9391 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6885 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.3093 -DE/DX = 0.0 ! ! A6 A(3,2,8) 116.999 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.1581 -DE/DX = 0.0 ! ! A8 A(2,3,15) 120.4924 -DE/DX = 0.0 ! ! A9 A(4,3,15) 120.9032 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.5122 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.6114 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4947 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6094 -DE/DX = 0.0 ! ! A14 A(4,5,9) 117.0022 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.3787 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.8244 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.6458 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.5297 -DE/DX = 0.0 ! ! A19 A(4,11,12) 122.9937 -DE/DX = 0.0 ! ! A20 A(4,11,13) 121.8332 -DE/DX = 0.0 ! ! A21 A(12,11,13) 111.6107 -DE/DX = 0.0 ! ! A22 A(18,14,19) 128.7414 -DE/DX = 0.0 ! ! A23 A(3,15,16) 124.0097 -DE/DX = 0.0 ! ! A24 A(3,15,17) 122.1102 -DE/DX = 0.0 ! ! A25 A(3,15,18) 95.8586 -DE/DX = 0.0 ! ! A26 A(16,15,17) 113.3439 -DE/DX = 0.0 ! ! A27 A(17,15,18) 99.0677 -DE/DX = 0.0 ! ! A28 A(14,18,15) 121.9369 -DE/DX = 0.0 ! ! A29 A(14,18,16) 107.4995 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.1702 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.4962 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -178.9456 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.388 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.277 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.7712 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.6117 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.3401 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -1.6906 -DE/DX = 0.0 ! ! D10 D(1,2,3,15) -174.0941 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 178.9484 -DE/DX = 0.0 ! ! D12 D(8,2,3,15) 6.5449 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8043 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -172.134 -DE/DX = 0.0 ! ! D15 D(15,3,4,5) 173.1752 -DE/DX = 0.0 ! ! D16 D(15,3,4,11) 0.2369 -DE/DX = 0.0 ! ! D17 D(2,3,15,16) -165.2201 -DE/DX = 0.0 ! ! D18 D(2,3,15,17) 5.8156 -DE/DX = 0.0 ! ! D19 D(2,3,15,18) 110.3779 -DE/DX = 0.0 ! ! D20 D(4,3,15,16) 22.5868 -DE/DX = 0.0 ! ! D21 D(4,3,15,17) -166.3775 -DE/DX = 0.0 ! ! D22 D(4,3,15,18) -61.8152 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.5768 -DE/DX = 0.0 ! ! D24 D(3,4,5,9) 179.4581 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 173.5979 -DE/DX = 0.0 ! ! D26 D(11,4,5,9) -7.5208 -DE/DX = 0.0 ! ! D27 D(3,4,11,12) -28.4285 -DE/DX = 0.0 ! ! D28 D(3,4,11,13) 174.656 -DE/DX = 0.0 ! ! D29 D(5,4,11,12) 158.8411 -DE/DX = 0.0 ! ! D30 D(5,4,11,13) 1.9256 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.1533 -DE/DX = 0.0 ! ! D32 D(4,5,6,10) 178.8968 -DE/DX = 0.0 ! ! D33 D(9,5,6,1) -179.9857 -DE/DX = 0.0 ! ! D34 D(9,5,6,10) 0.0644 -DE/DX = 0.0 ! ! D35 D(19,14,18,15) 104.2969 -DE/DX = 0.0 ! ! D36 D(19,14,18,16) 76.3047 -DE/DX = 0.0 ! ! D37 D(3,15,18,14) 56.6335 -DE/DX = 0.0 ! ! D38 D(17,15,18,14) -179.485 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.010579 0.228060 -0.618119 2 6 0 2.146589 1.174382 -0.180195 3 6 0 0.902757 0.822478 0.495744 4 6 0 0.584913 -0.592316 0.660546 5 6 0 1.548762 -1.564535 0.150031 6 6 0 2.701859 -1.175948 -0.444422 7 1 0 3.946753 0.487252 -1.107428 8 1 0 2.356805 2.236821 -0.308747 9 1 0 1.307539 -2.618067 0.285525 10 1 0 3.428302 -1.902473 -0.808969 11 6 0 -0.632592 -1.004708 1.139667 12 1 0 -1.234506 -0.407060 1.816349 13 1 0 -0.903979 -2.051806 1.183717 14 16 0 -1.989099 -0.146981 -0.575756 15 6 0 -0.010063 1.791553 0.821328 16 1 0 -0.830417 1.643487 1.514126 17 1 0 0.110225 2.823382 0.512400 18 8 0 -1.446743 1.201897 -0.558832 19 8 0 -3.262124 -0.604024 -0.118236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354172 0.000000 3 C 2.457018 1.458714 0.000000 4 C 2.862141 2.503377 1.459393 0.000000 5 C 2.437285 2.822785 2.496933 1.461109 0.000000 6 C 1.448004 2.429443 2.848576 2.458259 1.354255 7 H 1.087670 2.138340 3.456652 3.948818 3.397262 8 H 2.135007 1.090639 2.182161 3.476082 3.913275 9 H 3.437638 3.911977 3.470647 2.183230 1.089255 10 H 2.179469 3.391929 3.937767 3.458445 2.136949 11 C 4.228737 3.770187 2.471951 1.371839 2.459897 12 H 4.934648 4.233078 2.797079 2.163443 3.444263 13 H 4.875260 4.644836 3.463973 2.149562 2.705897 14 S 5.013904 4.359631 3.232769 2.890036 3.879780 15 C 3.693345 2.456643 1.370530 2.462251 3.760839 16 H 4.615534 3.457362 2.171417 2.780391 4.220504 17 H 4.052878 2.710289 2.152208 3.451705 4.631902 18 O 4.562850 3.613331 2.603122 2.972156 4.138682 19 O 6.347366 5.693922 4.445011 3.925091 4.913164 6 7 8 9 10 6 C 0.000000 7 H 2.180727 0.000000 8 H 3.432851 2.495359 0.000000 9 H 2.134633 4.306829 5.002405 0.000000 10 H 1.090162 2.463464 4.304891 2.491511 0.000000 11 C 3.695568 5.314676 4.641325 2.663943 4.592823 12 H 4.604046 6.016120 4.940005 3.700536 5.556107 13 H 4.052164 5.935129 5.590391 2.453204 4.770928 14 S 4.804281 5.993268 4.963938 4.209025 5.699507 15 C 4.214583 4.591045 2.660337 4.633348 5.303400 16 H 4.925657 5.570527 3.719314 4.923531 6.008934 17 H 4.860732 4.774965 2.462815 5.576235 5.923627 18 O 4.783110 5.468224 3.949758 4.784468 5.784959 19 O 6.000216 7.357805 6.299132 5.010111 6.850174 11 12 13 14 15 11 C 0.000000 12 H 1.085072 0.000000 13 H 1.082592 1.792947 0.000000 14 S 2.349145 2.521749 2.810977 0.000000 15 C 2.882353 2.706146 3.962552 3.102635 0.000000 16 H 2.681844 2.111721 3.710764 2.985955 1.083916 17 H 3.949622 3.734212 5.024613 3.796617 1.083779 18 O 2.901180 2.876677 3.730637 1.453929 2.077639 19 O 2.942331 2.809386 3.058105 1.427868 4.146984 16 17 18 19 16 H 0.000000 17 H 1.811192 0.000000 18 O 2.207264 2.490161 0.000000 19 O 3.691762 4.849490 2.598285 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 3.010570 0.271537 -0.592929 2 6 0 2.130477 1.197355 -0.143396 3 6 0 0.885423 0.815498 0.513775 4 6 0 0.584619 -0.606389 0.646370 5 6 0 1.565537 -1.555301 0.124637 6 6 0 2.718670 -1.139634 -0.451135 7 1 0 3.947566 0.552871 -1.068234 8 1 0 2.327942 2.264854 -0.248020 9 1 0 1.336891 -2.614439 0.236104 10 1 0 3.457718 -1.849016 -0.824014 11 6 0 -0.631585 -1.044282 1.105762 12 1 0 -1.247194 -0.468632 1.789161 13 1 0 -0.889668 -2.095473 1.125666 14 16 0 -1.983970 -0.168561 -0.603815 15 6 0 -0.042799 1.765771 0.851024 16 1 0 -0.867236 1.592785 1.533119 17 1 0 0.066742 2.805266 0.564619 18 8 0 -1.459426 1.186535 -0.554052 19 8 0 -3.254914 -0.651356 -0.167449 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112610 0.6908489 0.5919375 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16874 -1.10167 -1.08057 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84890 -0.77589 -0.74767 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56140 -0.54489 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51863 -0.51311 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45780 -0.44366 -0.43621 -0.42762 Alpha occ. eigenvalues -- -0.40141 -0.38040 -0.34388 -0.31284 Alpha virt. eigenvalues -- -0.03883 -0.01312 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15606 Alpha virt. eigenvalues -- 0.16549 0.17959 0.18551 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21236 0.21970 Alpha virt. eigenvalues -- 0.22123 0.22268 0.23445 0.27922 0.28862 Alpha virt. eigenvalues -- 0.29452 0.29986 0.33107 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.221127 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.069795 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.142505 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.795512 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.259784 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.055111 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.845514 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856675 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839414 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.858726 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.543420 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821418 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 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 0.823308 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 4.801862 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.089223 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.852398 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.852235 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.638806 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 S 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 O 6.633169 Mulliken charges: 1 1 C -0.221127 2 C -0.069795 3 C -0.142505 4 C 0.204488 5 C -0.259784 6 C -0.055111 7 H 0.154486 8 H 0.143325 9 H 0.160586 10 H 0.141274 11 C -0.543420 12 H 0.178582 13 H 0.176692 14 S 1.198138 15 C -0.089223 16 H 0.147602 17 H 0.147765 18 O -0.638806 19 O -0.633169 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.066641 2 C 0.073530 3 C -0.142505 4 C 0.204488 5 C -0.099198 6 C 0.086163 11 C -0.188145 14 S 1.198138 15 C 0.206145 18 O -0.638806 19 O -0.633169 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8204 Y= 0.5582 Z= -0.3807 Tot= 2.9002 N-N= 3.373143412619D+02 E-N=-6.031455105086D+02 KE=-3.430467465314D+01 1|1| IMPERIAL COLLEGE-CHWS-285|FTS|RPM6|ZDO|C8H8O2S1|MAS314|09-Dec-201 6|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,3.0105788713,0.2280596322,-0.6 181187373|C,2.1465890201,1.1743817682,-0.1801950724|C,0.9027572094,0.8 224782133,0.4957439565|C,0.5849134981,-0.592316078,0.6605456502|C,1.54 87623347,-1.5645353075,0.1500307189|C,2.7018591863,-1.1759482035,-0.44 4421925|H,3.9467528828,0.4872520332,-1.1074278082|H,2.3568045865,2.236 8208501,-0.3087474842|H,1.3075390873,-2.6180669687,0.2855251843|H,3.42 8301985,-1.9024731631,-0.8089691109|C,-0.6325917065,-1.0047076679,1.13 96671573|H,-1.2345056601,-0.4070599047,1.8163485881|H,-0.9039785639,-2 .0518058245,1.1837172823|S,-1.9890991355,-0.1469811661,-0.5757561191|C ,-0.0100629298,1.7915533304,0.8213275471|H,-0.8304171468,1.6434865124, 1.5141260213|H,0.1102252124,2.8233820167,0.5123999933|O,-1.4467433853, 1.2018971999,-0.558831933|O,-3.262124346,-0.6040242725,-0.1182359092|| Version=EM64W-G09RevD.01|State=1-A|HF=-0.0037278|RMSD=8.175e-009|RMSF= 2.256e-006|Dipole=1.1109512,0.2019827,-0.1640936|PG=C01 [X(C8H8O2S1)]| |@ ERROR IS THE FORCE THAT WELDS MEN TOGETHER.... TRUTH IS COMMUNICATED TO MEN ONLY BY DEEDS OF TRUTH. TOLSTOI,MY RELIGION Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 09 14:13:44 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise3\Prod1_TS_PM6_Opt_Actual.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,3.0105788713,0.2280596322,-0.6181187373 C,0,2.1465890201,1.1743817682,-0.1801950724 C,0,0.9027572094,0.8224782133,0.4957439565 C,0,0.5849134981,-0.592316078,0.6605456502 C,0,1.5487623347,-1.5645353075,0.1500307189 C,0,2.7018591863,-1.1759482035,-0.444421925 H,0,3.9467528828,0.4872520332,-1.1074278082 H,0,2.3568045865,2.2368208501,-0.3087474842 H,0,1.3075390873,-2.6180669687,0.2855251843 H,0,3.428301985,-1.9024731631,-0.8089691109 C,0,-0.6325917065,-1.0047076679,1.1396671573 H,0,-1.2345056601,-0.4070599047,1.8163485881 H,0,-0.9039785639,-2.0518058245,1.1837172823 S,0,-1.9890991355,-0.1469811661,-0.5757561191 C,0,-0.0100629298,1.7915533304,0.8213275471 H,0,-0.8304171468,1.6434865124,1.5141260213 H,0,0.1102252124,2.8233820167,0.5123999933 O,0,-1.4467433853,1.2018971999,-0.558831933 O,0,-3.262124346,-0.6040242725,-0.1182359092 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3542 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.448 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0877 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4587 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0906 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4594 calculate D2E/DX2 analytically ! ! R7 R(3,15) 1.3705 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4611 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3718 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3543 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0893 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0902 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0851 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0826 calculate D2E/DX2 analytically ! ! R15 R(14,18) 1.4539 calculate D2E/DX2 analytically ! ! R16 R(14,19) 1.4279 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0839 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0838 calculate D2E/DX2 analytically ! ! R19 R(15,18) 2.0776 calculate D2E/DX2 analytically ! ! R20 R(16,18) 2.2073 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.1832 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.8777 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.9391 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6885 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.3093 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 116.999 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.1581 calculate D2E/DX2 analytically ! ! A8 A(2,3,15) 120.4924 calculate D2E/DX2 analytically ! ! A9 A(4,3,15) 120.9032 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.5122 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.6114 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4947 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6094 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 117.0022 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.3787 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.8244 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 117.6458 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 121.5297 calculate D2E/DX2 analytically ! ! A19 A(4,11,12) 122.9937 calculate D2E/DX2 analytically ! ! A20 A(4,11,13) 121.8332 calculate D2E/DX2 analytically ! ! A21 A(12,11,13) 111.6107 calculate D2E/DX2 analytically ! ! A22 A(18,14,19) 128.7414 calculate D2E/DX2 analytically ! ! A23 A(3,15,16) 124.0097 calculate D2E/DX2 analytically ! ! A24 A(3,15,17) 122.1102 calculate D2E/DX2 analytically ! ! A25 A(3,15,18) 95.8586 calculate D2E/DX2 analytically ! ! A26 A(16,15,17) 113.3439 calculate D2E/DX2 analytically ! ! A27 A(17,15,18) 99.0677 calculate D2E/DX2 analytically ! ! A28 A(14,18,15) 121.9369 calculate D2E/DX2 analytically ! ! A29 A(14,18,16) 107.4995 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.1702 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.4962 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -178.9456 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.388 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.277 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.7712 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.6117 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.3401 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -1.6906 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,15) -174.0941 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 178.9484 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,15) 6.5449 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.8043 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -172.134 calculate D2E/DX2 analytically ! ! D15 D(15,3,4,5) 173.1752 calculate D2E/DX2 analytically ! ! D16 D(15,3,4,11) 0.2369 calculate D2E/DX2 analytically ! ! D17 D(2,3,15,16) -165.2201 calculate D2E/DX2 analytically ! ! D18 D(2,3,15,17) 5.8156 calculate D2E/DX2 analytically ! ! D19 D(2,3,15,18) 110.3779 calculate D2E/DX2 analytically ! ! D20 D(4,3,15,16) 22.5868 calculate D2E/DX2 analytically ! ! D21 D(4,3,15,17) -166.3775 calculate D2E/DX2 analytically ! ! D22 D(4,3,15,18) -61.8152 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.5768 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,9) 179.4581 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 173.5979 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,9) -7.5208 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,12) -28.4285 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,13) 174.656 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,12) 158.8411 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,13) 1.9256 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.1533 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,10) 178.8968 calculate D2E/DX2 analytically ! ! D33 D(9,5,6,1) -179.9857 calculate D2E/DX2 analytically ! ! D34 D(9,5,6,10) 0.0644 calculate D2E/DX2 analytically ! ! D35 D(19,14,18,15) 104.2969 calculate D2E/DX2 analytically ! ! D36 D(19,14,18,16) 76.3047 calculate D2E/DX2 analytically ! ! D37 D(3,15,18,14) 56.6335 calculate D2E/DX2 analytically ! ! D38 D(17,15,18,14) -179.485 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 3.010579 0.228060 -0.618119 2 6 0 2.146589 1.174382 -0.180195 3 6 0 0.902757 0.822478 0.495744 4 6 0 0.584913 -0.592316 0.660546 5 6 0 1.548762 -1.564535 0.150031 6 6 0 2.701859 -1.175948 -0.444422 7 1 0 3.946753 0.487252 -1.107428 8 1 0 2.356805 2.236821 -0.308747 9 1 0 1.307539 -2.618067 0.285525 10 1 0 3.428302 -1.902473 -0.808969 11 6 0 -0.632592 -1.004708 1.139667 12 1 0 -1.234506 -0.407060 1.816349 13 1 0 -0.903979 -2.051806 1.183717 14 16 0 -1.989099 -0.146981 -0.575756 15 6 0 -0.010063 1.791553 0.821328 16 1 0 -0.830417 1.643487 1.514126 17 1 0 0.110225 2.823382 0.512400 18 8 0 -1.446743 1.201897 -0.558832 19 8 0 -3.262124 -0.604024 -0.118236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354172 0.000000 3 C 2.457018 1.458714 0.000000 4 C 2.862141 2.503377 1.459393 0.000000 5 C 2.437285 2.822785 2.496933 1.461109 0.000000 6 C 1.448004 2.429443 2.848576 2.458259 1.354255 7 H 1.087670 2.138340 3.456652 3.948818 3.397262 8 H 2.135007 1.090639 2.182161 3.476082 3.913275 9 H 3.437638 3.911977 3.470647 2.183230 1.089255 10 H 2.179469 3.391929 3.937767 3.458445 2.136949 11 C 4.228737 3.770187 2.471951 1.371839 2.459897 12 H 4.934648 4.233078 2.797079 2.163443 3.444263 13 H 4.875260 4.644836 3.463973 2.149562 2.705897 14 S 5.013904 4.359631 3.232769 2.890036 3.879780 15 C 3.693345 2.456643 1.370530 2.462251 3.760839 16 H 4.615534 3.457362 2.171417 2.780391 4.220504 17 H 4.052878 2.710289 2.152208 3.451705 4.631902 18 O 4.562850 3.613331 2.603122 2.972156 4.138682 19 O 6.347366 5.693922 4.445011 3.925091 4.913164 6 7 8 9 10 6 C 0.000000 7 H 2.180727 0.000000 8 H 3.432851 2.495359 0.000000 9 H 2.134633 4.306829 5.002405 0.000000 10 H 1.090162 2.463464 4.304891 2.491511 0.000000 11 C 3.695568 5.314676 4.641325 2.663943 4.592823 12 H 4.604046 6.016120 4.940005 3.700536 5.556107 13 H 4.052164 5.935129 5.590391 2.453204 4.770928 14 S 4.804281 5.993268 4.963938 4.209025 5.699507 15 C 4.214583 4.591045 2.660337 4.633348 5.303400 16 H 4.925657 5.570527 3.719314 4.923531 6.008934 17 H 4.860732 4.774965 2.462815 5.576235 5.923627 18 O 4.783110 5.468224 3.949758 4.784468 5.784959 19 O 6.000216 7.357805 6.299132 5.010111 6.850174 11 12 13 14 15 11 C 0.000000 12 H 1.085072 0.000000 13 H 1.082592 1.792947 0.000000 14 S 2.349145 2.521749 2.810977 0.000000 15 C 2.882353 2.706146 3.962552 3.102635 0.000000 16 H 2.681844 2.111721 3.710764 2.985955 1.083916 17 H 3.949622 3.734212 5.024613 3.796617 1.083779 18 O 2.901180 2.876677 3.730637 1.453929 2.077639 19 O 2.942331 2.809386 3.058105 1.427868 4.146984 16 17 18 19 16 H 0.000000 17 H 1.811192 0.000000 18 O 2.207264 2.490161 0.000000 19 O 3.691762 4.849490 2.598285 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 3.010570 0.271537 -0.592929 2 6 0 2.130477 1.197355 -0.143396 3 6 0 0.885423 0.815498 0.513775 4 6 0 0.584619 -0.606389 0.646370 5 6 0 1.565537 -1.555301 0.124637 6 6 0 2.718670 -1.139634 -0.451135 7 1 0 3.947566 0.552871 -1.068234 8 1 0 2.327942 2.264854 -0.248020 9 1 0 1.336891 -2.614439 0.236104 10 1 0 3.457718 -1.849016 -0.824014 11 6 0 -0.631585 -1.044282 1.105762 12 1 0 -1.247194 -0.468632 1.789161 13 1 0 -0.889668 -2.095473 1.125666 14 16 0 -1.983970 -0.168561 -0.603815 15 6 0 -0.042799 1.765771 0.851024 16 1 0 -0.867236 1.592785 1.533119 17 1 0 0.066742 2.805266 0.564619 18 8 0 -1.459426 1.186535 -0.554052 19 8 0 -3.254914 -0.651356 -0.167449 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112610 0.6908489 0.5919375 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3143412619 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: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise3\Prod1_TS_PM6_Opt_Actual.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372778112870E-02 A.U. after 2 cycles NFock= 1 Conv=0.13D-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 electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.22D-01 Max=4.70D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.14D-02 Max=7.46D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.85D-02 Max=2.65D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.45D-03 Max=6.23D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.60D-03 Max=1.94D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.96D-04 Max=3.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.57D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.50D-05 Max=4.43D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 59 RMS=1.14D-05 Max=1.01D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.59D-06 Max=2.21D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=5.79D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.03D-07 Max=7.18D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=1.87D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.87D-09 Max=3.48D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 108.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16874 -1.10167 -1.08057 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84890 -0.77589 -0.74767 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56140 -0.54489 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51863 -0.51311 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45780 -0.44366 -0.43621 -0.42762 Alpha occ. eigenvalues -- -0.40141 -0.38040 -0.34388 -0.31284 Alpha virt. eigenvalues -- -0.03883 -0.01312 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15606 Alpha virt. eigenvalues -- 0.16549 0.17959 0.18551 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21236 0.21970 Alpha virt. eigenvalues -- 0.22123 0.22268 0.23445 0.27922 0.28862 Alpha virt. eigenvalues -- 0.29452 0.29986 0.33107 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.221127 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.069795 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.142505 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.795512 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.259784 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.055111 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.845514 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856675 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839414 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.858726 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.543420 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821418 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 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 0.823308 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 4.801862 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.089222 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.852398 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.852235 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.638806 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 S 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 O 6.633169 Mulliken charges: 1 1 C -0.221127 2 C -0.069795 3 C -0.142505 4 C 0.204488 5 C -0.259784 6 C -0.055111 7 H 0.154486 8 H 0.143325 9 H 0.160586 10 H 0.141274 11 C -0.543420 12 H 0.178582 13 H 0.176692 14 S 1.198138 15 C -0.089222 16 H 0.147602 17 H 0.147765 18 O -0.638806 19 O -0.633169 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.066641 2 C 0.073530 3 C -0.142505 4 C 0.204488 5 C -0.099198 6 C 0.086163 11 C -0.188146 14 S 1.198138 15 C 0.206145 18 O -0.638806 19 O -0.633169 APT charges: 1 1 C -0.438936 2 C 0.039132 3 C -0.430029 4 C 0.488847 5 C -0.407773 6 C 0.118557 7 H 0.201001 8 H 0.161261 9 H 0.183925 10 H 0.172899 11 C -0.885515 12 H 0.186817 13 H 0.227730 14 S 1.399820 15 C 0.039229 16 H 0.129430 17 H 0.185754 18 O -0.536327 19 O -0.835840 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.237936 2 C 0.200393 3 C -0.430029 4 C 0.488847 5 C -0.223848 6 C 0.291456 11 C -0.470968 14 S 1.399820 15 C 0.354413 18 O -0.536327 19 O -0.835840 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8204 Y= 0.5582 Z= -0.3807 Tot= 2.9002 N-N= 3.373143412619D+02 E-N=-6.031455105267D+02 KE=-3.430467465006D+01 Exact polarizability: 159.956 11.123 117.260 -17.464 0.060 47.187 Approx polarizability: 127.248 14.939 106.599 -18.821 -1.836 37.924 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -351.4118 -1.5954 -0.7362 -0.3159 0.0784 0.4729 Low frequencies --- 1.3868 66.1048 95.9906 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 69.2644177 37.4166947 41.2808057 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -351.4118 66.1048 95.9906 Red. masses -- 7.2531 7.5113 5.8487 Frc consts -- 0.5277 0.0193 0.0318 IR Inten -- 33.3432 3.0360 0.9187 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.02 0.16 0.06 0.21 0.11 -0.02 0.03 2 6 0.05 0.01 -0.01 0.10 0.03 0.16 -0.01 -0.03 -0.17 3 6 0.02 0.06 0.06 0.01 -0.01 -0.03 0.02 -0.04 -0.13 4 6 0.00 -0.02 0.06 0.01 -0.03 -0.12 0.06 -0.05 -0.09 5 6 0.02 -0.02 -0.02 0.04 0.01 -0.14 0.18 -0.04 0.12 6 6 -0.01 -0.02 -0.01 0.11 0.05 0.03 0.22 -0.02 0.22 7 1 0.00 -0.03 -0.05 0.23 0.09 0.38 0.11 0.00 0.04 8 1 0.05 0.01 -0.02 0.12 0.04 0.27 -0.11 -0.03 -0.33 9 1 0.00 -0.02 -0.03 0.00 0.01 -0.29 0.24 -0.04 0.21 10 1 0.00 0.00 -0.03 0.14 0.08 0.04 0.34 -0.01 0.43 11 6 0.20 -0.08 0.27 0.02 -0.07 -0.13 0.04 -0.07 -0.15 12 1 -0.04 0.06 -0.07 0.03 -0.11 -0.08 0.01 -0.09 -0.17 13 1 0.14 -0.06 0.26 0.04 -0.07 -0.18 0.06 -0.07 -0.18 14 16 -0.12 0.04 -0.11 -0.13 -0.06 0.00 -0.13 0.10 0.00 15 6 0.31 0.10 0.29 -0.03 -0.04 -0.10 0.04 -0.05 -0.03 16 1 -0.02 0.04 -0.14 -0.12 -0.06 -0.21 0.12 -0.07 0.06 17 1 0.39 0.14 0.47 -0.01 -0.03 -0.07 0.01 -0.05 -0.02 18 8 -0.23 -0.06 -0.24 0.04 -0.11 -0.24 -0.18 0.11 0.17 19 8 -0.02 -0.05 -0.02 -0.12 0.22 0.34 -0.09 -0.04 -0.03 4 5 6 A A A Frequencies -- 107.7560 158.3308 218.2734 Red. masses -- 4.9995 13.1350 5.5478 Frc consts -- 0.0342 0.1940 0.1557 IR Inten -- 3.9429 6.9536 38.7979 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.07 0.16 0.09 0.05 -0.04 -0.03 -0.02 -0.10 2 6 0.17 -0.01 0.11 0.11 0.04 0.02 0.06 0.03 -0.03 3 6 0.06 0.06 -0.06 0.11 0.03 0.01 0.09 0.09 0.07 4 6 -0.03 0.08 -0.08 0.10 0.04 0.05 -0.05 0.10 -0.06 5 6 -0.13 0.02 -0.16 0.07 0.05 -0.03 -0.03 0.05 0.09 6 6 -0.04 -0.05 -0.04 0.05 0.05 -0.08 -0.02 -0.01 0.06 7 1 0.24 -0.12 0.33 0.08 0.04 -0.04 -0.08 -0.08 -0.25 8 1 0.29 -0.02 0.22 0.12 0.04 0.06 0.09 0.02 -0.07 9 1 -0.27 0.04 -0.32 0.07 0.05 -0.05 -0.03 0.06 0.21 10 1 -0.11 -0.09 -0.08 0.00 0.05 -0.16 -0.01 -0.05 0.16 11 6 -0.03 0.14 -0.02 0.11 0.04 0.13 -0.18 0.13 -0.32 12 1 0.06 0.17 0.05 0.17 0.08 0.15 -0.15 0.08 -0.22 13 1 -0.07 0.15 0.02 0.16 0.04 0.20 -0.18 0.13 -0.37 14 16 -0.03 -0.01 0.06 -0.11 -0.14 0.18 -0.01 -0.13 -0.06 15 6 0.07 0.10 -0.12 0.07 0.03 -0.05 0.18 0.11 0.22 16 1 0.06 0.16 -0.12 0.11 0.06 0.00 0.12 0.06 0.13 17 1 0.11 0.09 -0.17 0.04 0.01 -0.13 0.22 0.13 0.33 18 8 -0.16 0.04 0.10 0.12 -0.22 0.12 0.04 -0.13 0.09 19 8 0.03 -0.25 -0.04 -0.47 0.23 -0.49 -0.04 0.00 0.08 7 8 9 A A A Frequencies -- 239.2740 291.8068 303.9740 Red. masses -- 3.7024 10.5458 10.8983 Frc consts -- 0.1249 0.5291 0.5933 IR Inten -- 8.2826 42.1440 109.5823 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.12 -0.05 0.02 -0.06 -0.04 -0.02 -0.04 2 6 0.12 -0.01 0.19 -0.03 0.00 0.01 0.01 -0.03 0.07 3 6 0.08 -0.01 0.12 -0.01 -0.02 0.06 -0.04 -0.01 0.02 4 6 0.09 0.00 0.13 -0.05 -0.02 -0.06 -0.01 -0.03 -0.03 5 6 0.12 0.00 0.18 0.00 0.00 0.01 0.04 -0.02 0.05 6 6 -0.04 -0.01 -0.15 0.03 0.01 0.06 0.01 -0.02 -0.01 7 1 -0.10 0.00 -0.25 -0.12 0.03 -0.18 -0.08 0.00 -0.11 8 1 0.24 -0.01 0.42 -0.07 0.00 -0.03 0.05 -0.03 0.16 9 1 0.22 0.00 0.38 0.04 0.00 0.05 0.10 -0.03 0.16 10 1 -0.13 -0.01 -0.33 0.10 0.02 0.19 0.02 -0.02 0.00 11 6 0.00 0.00 -0.08 -0.09 -0.06 -0.19 -0.05 -0.12 -0.18 12 1 -0.06 -0.04 -0.11 -0.02 -0.23 0.03 -0.02 -0.30 0.02 13 1 0.00 0.00 -0.16 -0.11 -0.08 -0.43 0.03 -0.15 -0.34 14 16 -0.08 0.04 -0.04 -0.08 0.16 0.30 0.25 -0.13 0.20 15 6 -0.03 -0.02 -0.14 0.07 0.05 0.06 0.05 0.07 -0.01 16 1 -0.06 0.05 -0.14 -0.05 0.10 -0.09 -0.14 0.14 -0.24 17 1 -0.06 -0.05 -0.28 0.23 0.06 0.18 0.19 0.07 0.04 18 8 -0.05 0.03 -0.01 0.26 0.00 -0.39 -0.47 0.19 -0.20 19 8 -0.02 -0.06 0.03 0.00 -0.31 -0.11 -0.01 0.22 -0.09 10 11 12 A A A Frequencies -- 348.0439 419.6462 436.5475 Red. masses -- 2.7374 2.6536 2.5805 Frc consts -- 0.1954 0.2753 0.2897 IR Inten -- 15.5821 4.4494 8.3254 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.03 0.03 -0.10 0.08 0.07 0.05 0.12 2 6 0.04 0.01 0.00 0.04 0.01 -0.08 -0.06 0.01 -0.05 3 6 0.06 -0.02 -0.02 0.00 0.15 -0.06 -0.08 -0.07 -0.15 4 6 0.05 -0.01 -0.04 0.06 0.15 0.03 -0.03 -0.07 0.01 5 6 0.03 -0.03 0.00 -0.03 0.04 0.07 0.08 -0.02 0.13 6 6 0.03 -0.01 -0.01 -0.07 -0.09 -0.06 -0.08 0.05 -0.15 7 1 0.01 -0.01 -0.05 0.14 -0.16 0.24 0.24 0.07 0.47 8 1 0.05 0.01 0.03 0.13 -0.02 -0.16 -0.08 0.02 0.02 9 1 0.04 -0.03 0.03 -0.12 0.06 0.14 0.23 -0.04 0.29 10 1 0.04 0.00 0.00 -0.20 -0.14 -0.22 -0.21 0.07 -0.48 11 6 -0.03 0.24 0.01 0.11 -0.08 -0.06 -0.08 0.03 -0.02 12 1 0.14 0.46 0.00 -0.06 -0.31 -0.04 -0.08 0.15 -0.11 13 1 -0.21 0.29 0.20 0.34 -0.14 -0.22 -0.13 0.04 0.13 14 16 0.00 -0.01 0.02 0.00 0.01 0.01 0.01 0.00 0.01 15 6 -0.10 -0.21 0.11 -0.13 -0.01 0.09 0.09 0.01 0.03 16 1 -0.06 -0.48 0.10 -0.04 -0.28 0.13 0.11 0.08 0.06 17 1 -0.29 -0.14 0.30 -0.36 0.04 0.22 0.20 0.02 0.09 18 8 -0.05 0.04 -0.09 0.01 0.00 -0.03 0.02 -0.01 0.00 19 8 -0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 13 14 15 A A A Frequencies -- 448.2510 489.3876 558.2121 Red. masses -- 2.8236 4.8021 6.7802 Frc consts -- 0.3343 0.6776 1.2448 IR Inten -- 7.6061 0.5126 1.3800 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.01 0.08 0.17 0.08 -0.11 -0.24 0.08 0.12 2 6 -0.07 -0.02 -0.14 0.18 0.06 -0.07 0.03 0.35 -0.02 3 6 0.10 -0.03 0.19 0.15 -0.07 -0.10 0.16 -0.02 -0.06 4 6 0.09 -0.02 0.22 -0.18 0.02 0.08 0.15 -0.05 -0.05 5 6 -0.02 0.02 -0.06 -0.13 0.14 0.06 -0.12 -0.33 0.05 6 6 0.00 0.02 -0.02 -0.12 0.16 0.08 -0.25 0.04 0.13 7 1 0.08 0.03 0.12 0.18 -0.08 -0.14 -0.18 -0.17 0.07 8 1 -0.30 -0.01 -0.52 0.11 0.08 0.03 0.01 0.33 -0.05 9 1 -0.16 0.01 -0.39 -0.03 0.11 0.03 -0.13 -0.31 0.00 10 1 -0.11 0.02 -0.24 -0.18 0.03 0.17 -0.10 0.22 0.05 11 6 -0.05 0.04 -0.07 -0.14 -0.15 0.09 0.15 0.00 -0.09 12 1 -0.05 -0.02 -0.01 -0.28 -0.36 0.13 0.15 0.01 -0.10 13 1 -0.14 0.05 -0.26 0.03 -0.20 -0.05 0.13 0.00 -0.11 14 16 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 15 6 0.03 -0.03 -0.02 0.07 -0.20 -0.04 0.12 -0.08 -0.09 16 1 0.07 0.08 0.05 0.15 -0.41 0.00 0.14 -0.10 -0.08 17 1 -0.05 -0.09 -0.29 -0.11 -0.16 0.07 0.07 -0.09 -0.12 18 8 -0.04 0.02 -0.04 -0.02 0.02 -0.01 0.00 -0.01 0.01 19 8 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 16 17 18 A A A Frequencies -- 707.5140 712.6676 747.4725 Red. masses -- 1.4172 1.7334 1.1259 Frc consts -- 0.4180 0.5187 0.3706 IR Inten -- 21.3740 0.6772 7.5417 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.04 -0.01 0.00 -0.03 0.01 0.00 0.01 2 6 -0.01 0.00 0.02 0.02 0.00 0.03 0.01 0.00 0.01 3 6 -0.05 -0.01 -0.11 -0.07 0.00 -0.14 0.02 0.01 0.05 4 6 0.05 -0.01 0.09 0.07 -0.01 0.16 -0.03 0.00 -0.05 5 6 -0.01 0.00 -0.03 0.00 -0.01 0.00 0.00 0.01 0.01 6 6 0.02 0.00 0.02 0.03 0.00 0.05 0.00 0.00 0.01 7 1 0.03 0.01 0.08 -0.10 0.00 -0.21 -0.05 -0.01 -0.10 8 1 0.17 0.00 0.37 0.04 0.00 0.09 -0.05 0.00 -0.10 9 1 -0.05 -0.01 -0.12 -0.23 -0.01 -0.49 -0.04 0.01 -0.08 10 1 0.08 0.01 0.14 -0.06 0.01 -0.12 -0.05 0.00 -0.09 11 6 -0.01 0.01 -0.01 -0.02 0.01 -0.05 0.00 -0.04 -0.04 12 1 -0.02 -0.03 0.01 -0.23 0.07 -0.29 -0.29 0.19 -0.47 13 1 -0.05 0.02 -0.14 0.10 -0.02 0.15 0.28 -0.09 0.62 14 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 15 6 0.03 0.02 0.07 -0.01 0.01 -0.02 0.00 0.00 0.01 16 1 0.41 0.08 0.52 -0.20 -0.09 -0.27 0.13 0.04 0.18 17 1 -0.31 -0.08 -0.43 0.23 0.11 0.45 -0.15 -0.05 -0.24 18 8 -0.01 0.00 -0.03 0.01 -0.01 0.02 0.00 0.01 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 813.7904 822.3747 855.4663 Red. masses -- 1.2853 5.2328 2.8851 Frc consts -- 0.5015 2.0851 1.2440 IR Inten -- 51.7390 5.3774 28.5316 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.07 0.29 0.09 -0.12 0.05 0.01 -0.02 2 6 0.03 0.02 0.06 0.03 -0.22 0.01 0.11 0.10 -0.05 3 6 -0.01 0.00 -0.05 -0.11 0.02 0.04 -0.01 0.13 0.02 4 6 -0.03 0.00 -0.05 0.09 -0.04 -0.07 -0.07 -0.11 0.04 5 6 0.04 0.01 0.05 -0.09 -0.19 0.07 0.06 -0.14 -0.04 6 6 0.04 -0.02 0.03 -0.21 0.22 0.12 0.04 -0.04 -0.02 7 1 -0.30 0.00 -0.53 0.19 -0.03 -0.31 0.08 -0.11 -0.05 8 1 -0.14 0.01 -0.29 -0.14 -0.17 -0.01 0.18 0.08 -0.14 9 1 -0.11 0.01 -0.21 0.00 -0.21 -0.10 0.17 -0.16 -0.04 10 1 -0.21 0.00 -0.47 -0.33 0.12 -0.01 0.12 0.05 -0.04 11 6 -0.01 -0.01 0.03 0.14 0.01 -0.06 -0.11 -0.09 0.04 12 1 0.15 -0.08 0.24 0.34 0.16 0.01 -0.10 0.18 -0.15 13 1 -0.11 0.01 -0.15 -0.04 0.06 -0.08 -0.56 0.04 -0.05 14 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.04 0.03 15 6 0.02 0.01 0.01 -0.11 0.10 0.07 -0.07 0.12 0.01 16 1 0.15 -0.02 0.17 -0.09 0.25 0.12 -0.13 -0.14 -0.11 17 1 -0.09 -0.01 -0.08 -0.08 0.06 -0.07 -0.50 0.13 -0.03 18 8 0.00 0.01 -0.01 0.00 0.00 -0.01 -0.03 -0.12 0.03 19 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.07 0.04 -0.02 22 23 24 A A A Frequencies -- 893.3945 897.8464 945.4757 Red. masses -- 4.4414 1.6025 1.5383 Frc consts -- 2.0886 0.7611 0.8102 IR Inten -- 84.1977 16.5287 6.3021 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.07 -0.04 0.00 -0.06 -0.04 -0.02 0.00 2 6 0.06 0.09 -0.07 -0.04 0.00 -0.07 -0.03 -0.04 0.05 3 6 0.04 0.06 0.05 0.03 0.00 0.06 0.02 0.00 -0.01 4 6 -0.02 -0.05 0.00 -0.04 0.01 -0.08 0.03 -0.02 0.02 5 6 0.06 -0.12 0.03 0.04 0.04 0.11 -0.02 0.10 0.03 6 6 0.04 -0.01 0.00 0.03 0.00 0.07 -0.03 0.02 -0.01 7 1 0.21 -0.10 0.26 0.16 -0.01 0.32 -0.01 0.03 0.11 8 1 0.25 0.07 0.10 0.22 0.00 0.42 -0.10 -0.04 -0.12 9 1 -0.03 -0.13 -0.33 -0.31 0.04 -0.53 -0.08 0.09 -0.02 10 1 0.08 0.06 -0.08 -0.20 -0.03 -0.33 -0.02 -0.06 0.18 11 6 -0.10 -0.07 0.04 0.02 -0.01 0.00 0.05 -0.11 -0.05 12 1 0.14 -0.12 0.31 0.15 0.07 0.06 0.46 0.40 -0.05 13 1 -0.03 -0.09 0.35 -0.10 0.02 -0.02 -0.42 0.05 0.18 14 16 0.01 -0.09 -0.05 0.00 0.02 0.01 0.00 -0.01 0.00 15 6 -0.06 0.11 0.02 0.00 -0.03 0.00 0.06 0.04 -0.06 16 1 0.05 0.10 0.16 -0.08 0.04 -0.08 0.17 -0.38 0.02 17 1 0.05 0.17 0.30 0.03 -0.06 -0.10 -0.23 0.12 0.20 18 8 0.10 0.29 -0.03 -0.02 -0.05 0.01 0.01 0.02 0.00 19 8 -0.19 -0.09 0.06 0.04 0.02 -0.01 -0.01 -0.01 0.00 25 26 27 A A A Frequencies -- 955.6364 962.5816 985.6933 Red. masses -- 1.5445 1.5123 1.6817 Frc consts -- 0.8310 0.8256 0.9627 IR Inten -- 3.0083 1.4711 3.7746 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.05 0.02 0.00 0.07 0.06 0.00 0.12 2 6 0.03 0.08 -0.07 -0.09 -0.04 -0.10 -0.04 -0.01 -0.07 3 6 -0.03 -0.01 -0.01 0.03 0.01 0.04 0.01 0.00 0.02 4 6 0.03 -0.01 0.03 0.00 0.00 0.01 -0.01 0.00 -0.02 5 6 -0.04 0.08 -0.03 -0.03 -0.02 -0.07 0.05 -0.01 0.09 6 6 0.00 -0.02 0.01 0.03 0.02 0.07 -0.07 0.00 -0.14 7 1 -0.10 -0.15 -0.28 -0.18 0.08 -0.28 -0.23 0.02 -0.43 8 1 0.21 0.06 0.17 0.23 -0.03 0.55 0.13 -0.01 0.28 9 1 0.04 0.08 0.23 0.20 -0.02 0.32 -0.18 -0.01 -0.38 10 1 -0.10 -0.11 -0.01 -0.15 0.04 -0.34 0.30 0.01 0.57 11 6 0.02 -0.08 -0.03 0.00 0.01 0.00 -0.01 0.01 0.00 12 1 0.26 0.27 -0.07 -0.07 -0.01 -0.05 0.01 -0.05 0.07 13 1 -0.30 0.04 0.12 0.04 -0.01 0.00 0.06 -0.01 0.02 14 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 15 6 -0.06 -0.06 0.07 0.04 0.04 -0.05 0.01 0.01 -0.01 16 1 -0.21 0.45 -0.03 0.08 -0.31 -0.06 0.01 -0.05 -0.02 17 1 0.34 -0.14 -0.21 -0.20 0.10 0.17 -0.04 0.01 0.01 18 8 0.01 0.02 0.00 0.01 0.02 0.00 0.00 -0.01 0.00 19 8 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 28 29 30 A A A Frequencies -- 1040.5493 1058.0165 1106.3688 Red. masses -- 1.3832 1.2668 1.7929 Frc consts -- 0.8824 0.8355 1.2930 IR Inten -- 122.5519 19.8419 4.0104 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.01 0.00 0.00 0.10 0.13 -0.05 2 6 0.01 0.01 -0.01 0.01 0.02 -0.01 -0.01 0.06 0.00 3 6 0.00 0.00 0.00 0.01 0.00 0.04 -0.02 -0.03 0.01 4 6 0.02 0.00 0.04 0.00 0.00 -0.01 -0.01 0.04 0.01 5 6 -0.01 -0.01 -0.02 0.00 0.00 0.00 -0.03 -0.06 0.01 6 6 0.01 0.00 0.01 0.00 0.00 0.00 0.04 -0.16 -0.02 7 1 0.01 -0.02 0.00 0.01 -0.04 -0.02 0.04 0.34 -0.02 8 1 0.04 0.01 0.01 0.03 0.01 0.02 -0.49 0.18 0.27 9 1 0.07 -0.02 0.07 -0.01 0.00 0.01 -0.53 0.07 0.28 10 1 0.01 0.02 -0.03 0.00 -0.01 0.00 -0.07 -0.29 0.03 11 6 -0.08 0.01 -0.09 0.02 -0.01 0.03 0.00 -0.02 -0.01 12 1 0.43 -0.20 0.55 -0.11 0.06 -0.15 0.06 0.02 0.02 13 1 0.31 -0.08 0.54 -0.11 0.02 -0.13 -0.05 0.00 0.05 14 16 -0.03 0.02 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 15 6 -0.01 0.02 -0.01 -0.08 -0.01 -0.09 0.01 0.01 -0.01 16 1 0.07 0.02 0.10 0.43 0.16 0.56 0.02 -0.05 -0.01 17 1 0.06 0.04 0.11 0.38 0.10 0.47 -0.05 0.02 0.02 18 8 -0.03 -0.05 -0.01 -0.02 -0.03 -0.02 0.00 0.00 0.00 19 8 0.07 0.03 -0.02 0.04 0.02 -0.01 -0.01 0.00 0.00 31 32 33 A A A Frequencies -- 1166.9197 1178.5513 1194.4471 Red. masses -- 1.3699 11.5595 1.0587 Frc consts -- 1.0991 9.4599 0.8899 IR Inten -- 11.9728 266.7260 1.8178 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.07 0.01 0.00 -0.04 0.00 -0.01 0.01 0.01 3 6 0.05 0.06 -0.04 0.00 0.04 0.01 0.03 0.03 -0.01 4 6 -0.02 0.08 0.02 -0.01 0.02 0.01 0.01 -0.04 -0.01 5 6 -0.01 -0.07 0.00 0.00 -0.01 0.00 -0.02 0.00 0.01 6 6 0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 7 1 -0.13 0.53 0.07 -0.05 0.21 0.02 -0.14 0.63 0.08 8 1 0.28 -0.13 -0.15 0.18 -0.07 -0.10 0.27 -0.05 -0.14 9 1 -0.29 0.02 0.15 -0.11 0.02 0.06 0.24 -0.08 -0.12 10 1 0.34 0.45 -0.17 0.13 0.19 -0.07 -0.36 -0.48 0.18 11 6 -0.01 -0.05 0.00 -0.01 0.00 -0.04 0.00 0.01 0.00 12 1 0.04 0.05 -0.01 0.11 -0.12 0.20 -0.03 -0.03 0.01 13 1 -0.18 0.01 0.07 -0.03 0.01 0.25 0.02 -0.01 0.00 14 16 -0.01 -0.01 0.00 0.29 0.24 -0.07 0.00 0.00 0.00 15 6 0.00 -0.05 0.01 -0.04 -0.05 -0.06 -0.01 0.00 0.00 16 1 -0.02 0.05 -0.01 0.19 0.09 0.24 0.00 0.04 0.01 17 1 0.16 -0.07 -0.08 0.18 -0.02 0.14 0.03 -0.01 -0.01 18 8 0.00 0.01 0.00 -0.11 -0.30 -0.01 0.00 0.00 0.00 19 8 0.02 0.01 -0.01 -0.47 -0.18 0.16 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1271.4427 1301.9243 1322.5878 Red. masses -- 1.3234 1.1476 1.2029 Frc consts -- 1.2605 1.1461 1.2398 IR Inten -- 1.0054 27.1056 23.0303 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.00 0.01 0.00 -0.01 0.01 0.06 -0.01 2 6 0.00 -0.03 0.00 0.03 0.03 -0.02 -0.04 0.00 0.02 3 6 0.06 0.07 -0.04 -0.03 -0.04 0.02 -0.04 0.03 0.02 4 6 -0.04 0.10 0.03 -0.05 -0.03 0.02 -0.03 0.06 0.02 5 6 -0.01 -0.03 0.01 -0.03 0.02 0.01 0.02 -0.04 -0.01 6 6 -0.01 -0.03 0.00 0.00 -0.04 0.00 0.02 -0.02 -0.01 7 1 -0.03 0.08 0.02 -0.02 0.16 0.01 0.08 -0.23 -0.04 8 1 -0.57 0.11 0.29 0.12 0.00 -0.06 0.21 -0.05 -0.11 9 1 0.60 -0.19 -0.30 0.06 -0.01 -0.03 0.07 -0.05 -0.04 10 1 0.05 0.05 -0.03 0.13 0.15 -0.06 -0.08 -0.14 0.04 11 6 -0.01 -0.03 0.00 -0.03 0.00 0.01 -0.02 -0.02 0.00 12 1 0.11 0.13 -0.01 0.33 0.51 -0.10 0.11 0.16 -0.02 13 1 -0.05 -0.01 0.00 0.57 -0.16 -0.36 0.10 -0.04 -0.07 14 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.01 -0.03 0.01 0.00 0.01 -0.01 -0.01 0.01 0.01 16 1 -0.01 0.08 0.01 -0.01 0.09 0.01 0.12 -0.61 0.01 17 1 0.10 -0.04 -0.03 -0.15 0.04 0.09 0.52 -0.14 -0.33 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1359.6739 1382.1776 1448.0966 Red. masses -- 1.9048 1.9546 6.5215 Frc consts -- 2.0747 2.2001 8.0574 IR Inten -- 7.2020 14.5227 16.7569 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.07 0.01 0.04 0.14 -0.02 0.07 0.18 -0.03 2 6 -0.10 -0.06 0.05 -0.05 0.02 0.03 -0.22 -0.06 0.12 3 6 0.08 0.06 -0.05 -0.07 -0.07 0.03 0.25 0.28 -0.12 4 6 -0.04 0.09 0.03 -0.04 0.09 0.02 0.11 -0.35 -0.06 5 6 0.08 -0.09 -0.04 -0.06 0.01 0.03 -0.18 0.15 0.09 6 6 0.04 0.07 -0.02 -0.01 -0.14 0.01 0.00 -0.19 0.00 7 1 0.08 -0.42 -0.04 0.09 -0.15 -0.05 0.15 -0.39 -0.08 8 1 0.13 -0.09 -0.06 0.48 -0.10 -0.25 0.02 -0.05 -0.02 9 1 -0.21 0.01 0.11 0.45 -0.13 -0.22 0.07 0.02 -0.04 10 1 -0.28 -0.36 0.14 0.14 0.09 -0.07 0.29 0.25 -0.14 11 6 -0.06 -0.04 0.02 0.08 0.02 -0.04 -0.05 0.02 0.03 12 1 0.13 0.23 -0.02 -0.04 -0.17 0.03 -0.06 -0.04 0.00 13 1 0.11 -0.07 -0.09 -0.24 0.10 0.15 0.22 -0.09 -0.10 14 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 15 6 0.04 -0.07 -0.01 0.06 -0.05 -0.03 -0.05 -0.01 0.02 16 1 -0.06 0.45 -0.02 0.01 0.20 -0.02 -0.02 0.12 0.02 17 1 -0.27 0.03 0.20 -0.29 0.03 0.17 0.22 -0.02 -0.09 18 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1572.7493 1651.1009 1658.8251 Red. masses -- 8.3367 9.6260 9.8552 Frc consts -- 12.1496 15.4611 15.9778 IR Inten -- 140.3268 98.4198 18.0743 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.07 0.03 0.10 -0.12 -0.05 -0.20 0.37 0.10 2 6 0.15 -0.09 -0.07 -0.04 0.08 0.02 0.25 -0.26 -0.13 3 6 -0.24 0.39 0.09 -0.37 0.26 0.15 0.06 -0.09 -0.02 4 6 -0.31 -0.25 0.13 0.44 0.10 -0.19 0.21 0.05 -0.09 5 6 0.17 0.03 -0.08 -0.03 0.02 0.01 0.32 0.13 -0.16 6 6 -0.10 -0.04 0.05 -0.05 0.00 0.02 -0.35 -0.24 0.17 7 1 -0.07 0.08 0.03 0.06 0.09 -0.03 -0.17 0.10 0.09 8 1 -0.22 0.01 0.10 -0.07 0.08 0.02 0.01 -0.18 0.00 9 1 -0.21 0.11 0.09 0.11 -0.02 -0.05 0.09 0.16 -0.03 10 1 -0.09 -0.02 0.04 0.05 0.10 -0.02 -0.19 0.03 0.10 11 6 0.20 0.14 -0.14 -0.32 -0.12 0.15 -0.18 -0.06 0.08 12 1 0.15 -0.18 0.13 -0.15 0.14 0.05 -0.10 0.07 0.04 13 1 0.14 0.10 0.06 0.00 -0.18 -0.04 0.00 -0.09 -0.03 14 16 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 15 6 0.15 -0.25 -0.11 0.25 -0.26 -0.11 -0.08 0.08 0.03 16 1 0.22 0.06 0.05 0.19 0.07 -0.08 -0.06 -0.02 0.03 17 1 0.07 -0.18 0.02 -0.08 -0.16 0.08 0.00 0.05 -0.02 18 8 0.04 0.05 0.02 0.01 0.00 0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1734.2759 2707.7548 2709.9298 Red. masses -- 9.6141 1.0962 1.0939 Frc consts -- 17.0371 4.7355 4.7331 IR Inten -- 48.6705 34.7976 63.6273 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 -0.28 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.33 0.25 0.17 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.10 -0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.10 0.02 0.05 0.00 0.00 0.00 0.00 -0.01 0.00 5 6 0.39 0.07 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.36 -0.14 0.18 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.09 0.25 -0.04 0.01 0.00 -0.01 0.00 0.00 0.00 8 1 0.11 0.14 -0.05 -0.01 -0.05 0.00 0.00 0.00 0.00 9 1 -0.04 0.18 0.02 0.00 -0.01 0.00 -0.01 -0.05 0.01 10 1 0.02 0.27 -0.01 0.00 0.00 0.00 -0.01 0.01 0.01 11 6 0.02 0.01 -0.01 0.00 -0.01 -0.01 0.03 -0.07 -0.04 12 1 0.02 0.01 0.01 -0.07 0.06 0.07 -0.49 0.40 0.53 13 1 0.00 0.02 0.00 0.02 0.08 0.00 0.16 0.52 -0.03 14 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.01 0.02 0.01 -0.05 -0.05 0.05 0.01 0.01 -0.01 16 1 -0.01 0.01 -0.01 0.59 0.08 -0.49 -0.08 -0.01 0.07 17 1 0.01 0.02 0.00 0.03 0.59 -0.14 0.00 -0.09 0.02 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2743.8974 2746.8369 2756.4940 Red. masses -- 1.0704 1.0698 1.0720 Frc consts -- 4.7482 4.7557 4.7993 IR Inten -- 62.5785 50.1978 71.8409 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.01 0.01 -0.01 0.00 -0.03 -0.01 0.02 2 6 0.00 -0.05 0.00 -0.01 -0.05 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 -0.02 0.00 0.01 0.02 0.00 -0.01 -0.06 0.01 6 6 -0.03 0.02 0.01 0.04 -0.03 -0.02 0.02 -0.02 -0.01 7 1 -0.32 -0.09 0.16 -0.06 -0.02 0.03 0.40 0.12 -0.20 8 1 0.12 0.67 -0.06 0.11 0.62 -0.06 0.02 0.11 -0.01 9 1 0.08 0.34 -0.04 -0.08 -0.35 0.04 0.17 0.75 -0.08 10 1 0.35 -0.33 -0.17 -0.45 0.43 0.23 -0.25 0.23 0.12 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 12 1 -0.02 0.01 0.02 0.02 -0.01 -0.02 -0.06 0.06 0.07 13 1 0.01 0.02 0.00 0.00 0.00 0.00 -0.02 -0.10 0.00 14 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 16 1 0.04 0.01 -0.03 0.04 0.01 -0.04 0.05 0.01 -0.04 17 1 0.00 0.01 0.00 0.00 -0.03 0.01 -0.01 -0.08 0.02 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2761.2236 2765.5643 2776.0074 Red. masses -- 1.0566 1.0746 1.0549 Frc consts -- 4.7463 4.8425 4.7895 IR Inten -- 225.1668 209.4601 111.9773 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 -0.05 -0.01 0.03 0.01 0.00 0.00 2 6 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.01 0.02 0.00 0.00 -0.01 0.00 6 6 0.01 -0.01 -0.01 -0.02 0.01 0.01 0.01 -0.01 0.00 7 1 -0.18 -0.05 0.09 0.65 0.19 -0.33 -0.11 -0.03 0.05 8 1 -0.01 -0.04 0.00 0.05 0.30 -0.03 -0.01 -0.08 0.01 9 1 0.04 0.19 -0.02 -0.05 -0.25 0.03 0.04 0.17 -0.02 10 1 -0.13 0.13 0.07 0.22 -0.21 -0.11 -0.08 0.08 0.04 11 6 0.00 -0.01 0.00 -0.01 -0.01 0.01 -0.04 -0.04 0.03 12 1 0.03 -0.03 -0.04 0.09 -0.09 -0.10 0.29 -0.28 -0.33 13 1 0.03 0.11 0.00 0.06 0.23 0.00 0.19 0.76 -0.01 14 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.03 -0.05 -0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 16 1 -0.44 -0.10 0.37 -0.13 -0.03 0.11 0.10 0.02 -0.09 17 1 0.07 0.69 -0.19 0.02 0.21 -0.06 -0.02 -0.17 0.05 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 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 16 and mass 31.97207 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.318252612.353203048.87108 X 0.99981 -0.00227 -0.01922 Y 0.00237 0.99999 0.00494 Z 0.01921 -0.00498 0.99980 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09653 0.03316 0.02841 Rotational constants (GHZ): 2.01126 0.69085 0.59194 1 imaginary frequencies ignored. Zero-point vibrational energy 346300.5 (Joules/Mol) 82.76781 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.11 138.11 155.04 227.80 314.05 (Kelvin) 344.26 419.84 437.35 500.76 603.78 628.09 644.93 704.12 803.14 1017.95 1025.37 1075.44 1170.86 1183.21 1230.82 1285.39 1291.80 1360.33 1374.95 1384.94 1418.19 1497.12 1522.25 1591.82 1678.94 1695.67 1718.54 1829.32 1873.18 1902.91 1956.27 1988.64 2083.49 2262.83 2375.56 2386.68 2495.23 3895.85 3898.98 3947.85 3952.08 3965.98 3972.78 3979.03 3994.05 Zero-point correction= 0.131899 (Hartree/Particle) Thermal correction to Energy= 0.142126 Thermal correction to Enthalpy= 0.143070 Thermal correction to Gibbs Free Energy= 0.095804 Sum of electronic and zero-point Energies= 0.128171 Sum of electronic and thermal Energies= 0.138399 Sum of electronic and thermal Enthalpies= 0.139343 Sum of electronic and thermal Free Energies= 0.092077 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.186 38.224 99.480 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.348 Vibrational 87.408 32.262 27.867 Vibration 1 0.598 1.970 4.266 Vibration 2 0.603 1.952 3.534 Vibration 3 0.606 1.943 3.309 Vibration 4 0.621 1.893 2.570 Vibration 5 0.646 1.813 1.973 Vibration 6 0.657 1.780 1.808 Vibration 7 0.687 1.689 1.463 Vibration 8 0.695 1.666 1.395 Vibration 9 0.726 1.579 1.175 Vibration 10 0.782 1.428 0.893 Vibration 11 0.797 1.391 0.838 Vibration 12 0.807 1.365 0.801 Vibration 13 0.845 1.274 0.685 Vibration 14 0.914 1.122 0.527 Q Log10(Q) Ln(Q) Total Bot 0.857302D-44 -44.066866 -101.467709 Total V=0 0.400211D+17 16.602289 38.228184 Vib (Bot) 0.104644D-57 -57.980285 -133.504541 Vib (Bot) 1 0.312154D+01 0.494369 1.138327 Vib (Bot) 2 0.213962D+01 0.330337 0.760630 Vib (Bot) 3 0.190160D+01 0.279118 0.642694 Vib (Bot) 4 0.127751D+01 0.106363 0.244911 Vib (Bot) 5 0.906874D+00 -0.042453 -0.097752 Vib (Bot) 6 0.819753D+00 -0.086317 -0.198752 Vib (Bot) 7 0.654695D+00 -0.183961 -0.423586 Vib (Bot) 8 0.624229D+00 -0.204656 -0.471238 Vib (Bot) 9 0.530776D+00 -0.275089 -0.633415 Vib (Bot) 10 0.418536D+00 -0.378268 -0.870993 Vib (Bot) 11 0.397082D+00 -0.401120 -0.923612 Vib (Bot) 12 0.383112D+00 -0.416674 -0.959427 Vib (Bot) 13 0.338984D+00 -0.469821 -1.081802 Vib (Bot) 14 0.278914D+00 -0.554530 -1.276853 Vib (V=0) 0.488506D+03 2.688870 6.191352 Vib (V=0) 1 0.366133D+01 0.563639 1.297827 Vib (V=0) 2 0.269727D+01 0.430924 0.992240 Vib (V=0) 3 0.246623D+01 0.392034 0.902691 Vib (V=0) 4 0.187187D+01 0.272276 0.626938 Vib (V=0) 5 0.153558D+01 0.186272 0.428906 Vib (V=0) 6 0.146021D+01 0.164414 0.378578 Vib (V=0) 7 0.132379D+01 0.121818 0.280497 Vib (V=0) 8 0.129979D+01 0.113873 0.262202 Vib (V=0) 9 0.122919D+01 0.089620 0.206358 Vib (V=0) 10 0.115205D+01 0.061472 0.141545 Vib (V=0) 11 0.113849D+01 0.056331 0.129706 Vib (V=0) 12 0.112990D+01 0.053040 0.122130 Vib (V=0) 13 0.110408D+01 0.043000 0.099011 Vib (V=0) 14 0.107253D+01 0.030410 0.070022 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.956985D+06 5.980905 13.771543 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000393 0.000002059 0.000000377 2 6 0.000001598 -0.000000696 -0.000001579 3 6 -0.000004969 0.000006718 0.000001742 4 6 -0.000005630 -0.000002271 0.000001666 5 6 0.000001554 -0.000000572 -0.000000930 6 6 -0.000001293 -0.000001371 0.000000499 7 1 0.000000019 0.000000025 0.000000016 8 1 0.000000021 0.000000033 0.000000015 9 1 0.000000132 -0.000000010 0.000000281 10 1 0.000000039 -0.000000045 0.000000032 11 6 0.000006324 -0.000000079 0.000000621 12 1 0.000000194 -0.000000150 0.000000308 13 1 0.000000073 0.000000035 -0.000000408 14 16 0.000000209 0.000004677 0.000000233 15 6 0.000006041 -0.000003221 0.000001634 16 1 0.000000185 0.000000329 -0.000000478 17 1 -0.000000048 -0.000000388 -0.000000598 18 8 -0.000002667 -0.000005648 -0.000001351 19 8 -0.000001388 0.000000575 -0.000002081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006718 RMS 0.000002258 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008764 RMS 0.000002359 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 --- -0.04654 0.00552 0.00701 0.00865 0.01086 Eigenvalues --- 0.01497 0.01726 0.01966 0.02277 0.02299 Eigenvalues --- 0.02521 0.02690 0.02820 0.03043 0.03253 Eigenvalues --- 0.03491 0.06192 0.07603 0.07985 0.08865 Eigenvalues --- 0.09861 0.10364 0.10809 0.10943 0.11154 Eigenvalues --- 0.11249 0.13814 0.14800 0.14982 0.16397 Eigenvalues --- 0.19367 0.22336 0.25542 0.26235 0.26445 Eigenvalues --- 0.26658 0.27211 0.27429 0.27737 0.28039 Eigenvalues --- 0.30883 0.40265 0.41082 0.43441 0.45176 Eigenvalues --- 0.49210 0.62199 0.64062 0.67297 0.70976 Eigenvalues --- 0.92276 Eigenvectors required to have negative eigenvalues: R19 D27 D20 D29 D17 1 0.69499 0.31198 -0.28437 0.25508 -0.24060 R20 R15 A22 R9 R7 1 0.16527 -0.16026 0.14720 -0.12454 -0.11182 Angle between quadratic step and forces= 86.43 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00004203 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R2 2.73633 0.00000 0.00000 0.00000 0.00000 2.73633 R3 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R4 2.75657 0.00000 0.00000 0.00000 0.00000 2.75657 R5 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R6 2.75785 0.00000 0.00000 0.00000 0.00000 2.75785 R7 2.58993 0.00000 0.00000 0.00000 0.00000 2.58993 R8 2.76110 0.00000 0.00000 0.00000 0.00000 2.76110 R9 2.59240 -0.00001 0.00000 0.00000 0.00000 2.59240 R10 2.55917 0.00000 0.00000 0.00000 0.00000 2.55917 R11 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R12 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R13 2.05049 0.00000 0.00000 0.00000 0.00000 2.05049 R14 2.04580 0.00000 0.00000 0.00000 0.00000 2.04580 R15 2.74753 0.00000 0.00000 0.00000 0.00000 2.74753 R16 2.69828 0.00000 0.00000 0.00000 0.00000 2.69828 R17 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R18 2.04804 0.00000 0.00000 0.00000 0.00000 2.04805 R19 3.92617 0.00000 0.00000 -0.00015 -0.00015 3.92602 R20 4.17112 0.00000 0.00000 -0.00001 -0.00001 4.17112 A1 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A2 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A3 2.05842 0.00000 0.00000 0.00000 0.00000 2.05843 A4 2.12387 0.00000 0.00000 0.00000 0.00000 2.12387 A5 2.11725 0.00000 0.00000 0.00000 0.00000 2.11725 A6 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A7 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 A8 2.10299 0.00000 0.00000 0.00000 0.00000 2.10299 A9 2.11016 0.00001 0.00000 0.00000 0.00000 2.11016 A10 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 A11 2.12252 0.00000 0.00000 0.00000 0.00000 2.12252 A12 2.10303 0.00000 0.00000 0.00000 0.00000 2.10303 A13 2.12249 0.00000 0.00000 0.00000 0.00000 2.12249 A14 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 A15 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A16 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A17 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A18 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A19 2.14664 0.00000 0.00000 0.00000 0.00000 2.14664 A20 2.12639 0.00000 0.00000 -0.00001 -0.00001 2.12638 A21 1.94797 0.00000 0.00000 0.00000 0.00000 1.94797 A22 2.24696 0.00000 0.00000 0.00001 0.00001 2.24697 A23 2.16438 0.00000 0.00000 0.00000 0.00000 2.16438 A24 2.13122 0.00000 0.00000 -0.00001 -0.00001 2.13122 A25 1.67305 0.00001 0.00000 0.00000 0.00000 1.67305 A26 1.97822 0.00000 0.00000 0.00000 0.00000 1.97823 A27 1.72906 -0.00001 0.00000 -0.00003 -0.00003 1.72903 A28 2.12820 0.00001 0.00000 0.00003 0.00003 2.12823 A29 1.87622 0.00001 0.00000 0.00002 0.00002 1.87624 D1 0.02042 0.00000 0.00000 0.00000 0.00000 0.02043 D2 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D3 -3.12319 0.00000 0.00000 0.00000 0.00000 -3.12319 D4 0.00677 0.00000 0.00000 0.00000 0.00000 0.00677 D5 0.00483 0.00000 0.00000 0.00001 0.00001 0.00484 D6 -3.13760 0.00000 0.00000 0.00001 0.00001 -3.13759 D7 -3.13482 0.00000 0.00000 0.00001 0.00001 -3.13481 D8 0.00594 0.00000 0.00000 0.00001 0.00001 0.00595 D9 -0.02951 0.00000 0.00000 -0.00002 -0.00002 -0.02953 D10 -3.03852 0.00000 0.00000 0.00000 0.00000 -3.03852 D11 3.12324 0.00000 0.00000 -0.00002 -0.00002 3.12322 D12 0.11423 0.00000 0.00000 0.00000 0.00000 0.11423 D13 0.01404 0.00000 0.00000 0.00003 0.00003 0.01407 D14 -3.00430 0.00000 0.00000 0.00004 0.00004 -3.00427 D15 3.02248 0.00000 0.00000 0.00001 0.00001 3.02249 D16 0.00413 0.00000 0.00000 0.00002 0.00002 0.00415 D17 -2.88363 0.00000 0.00000 0.00005 0.00005 -2.88359 D18 0.10150 0.00000 0.00000 0.00001 0.00001 0.10151 D19 1.92646 0.00000 0.00000 -0.00003 -0.00003 1.92643 D20 0.39421 0.00000 0.00000 0.00007 0.00007 0.39428 D21 -2.90383 0.00000 0.00000 0.00003 0.00003 -2.90380 D22 -1.07888 0.00000 0.00000 -0.00001 -0.00001 -1.07889 D23 0.01007 0.00000 0.00000 -0.00002 -0.00002 0.01004 D24 3.13213 0.00000 0.00000 -0.00003 -0.00003 3.13211 D25 3.02986 0.00000 0.00000 -0.00003 -0.00003 3.02983 D26 -0.13126 0.00000 0.00000 -0.00003 -0.00003 -0.13130 D27 -0.49617 0.00000 0.00000 -0.00005 -0.00005 -0.49622 D28 3.04832 0.00000 0.00000 -0.00003 -0.00003 3.04830 D29 2.77230 0.00000 0.00000 -0.00005 -0.00005 2.77225 D30 0.03361 0.00000 0.00000 -0.00002 -0.00002 0.03359 D31 -0.02013 0.00000 0.00000 0.00000 0.00000 -0.02013 D32 3.12234 0.00000 0.00000 0.00000 0.00000 3.12234 D33 -3.14134 0.00000 0.00000 0.00001 0.00001 -3.14134 D34 0.00112 0.00000 0.00000 0.00000 0.00000 0.00113 D35 1.82032 0.00000 0.00000 0.00009 0.00009 1.82042 D36 1.33177 0.00000 0.00000 0.00008 0.00008 1.33185 D37 0.98844 0.00000 0.00000 0.00001 0.00001 0.98845 D38 -3.13260 0.00000 0.00000 0.00000 0.00000 -3.13261 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000199 0.001800 YES RMS Displacement 0.000042 0.001200 YES Predicted change in Energy=-1.715030D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3542 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0877 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4587 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0906 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,15) 1.3705 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4611 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3718 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3543 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0893 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0902 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0851 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0826 -DE/DX = 0.0 ! ! R15 R(14,18) 1.4539 -DE/DX = 0.0 ! ! R16 R(14,19) 1.4279 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0839 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0838 -DE/DX = 0.0 ! ! R19 R(15,18) 2.0776 -DE/DX = 0.0 ! ! R20 R(16,18) 2.2073 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1832 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.8777 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.9391 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6885 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.3093 -DE/DX = 0.0 ! ! A6 A(3,2,8) 116.999 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.1581 -DE/DX = 0.0 ! ! A8 A(2,3,15) 120.4924 -DE/DX = 0.0 ! ! A9 A(4,3,15) 120.9032 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.5122 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.6114 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4947 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6094 -DE/DX = 0.0 ! ! A14 A(4,5,9) 117.0022 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.3787 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.8244 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.6458 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.5297 -DE/DX = 0.0 ! ! A19 A(4,11,12) 122.9937 -DE/DX = 0.0 ! ! A20 A(4,11,13) 121.8332 -DE/DX = 0.0 ! ! A21 A(12,11,13) 111.6107 -DE/DX = 0.0 ! ! A22 A(18,14,19) 128.7414 -DE/DX = 0.0 ! ! A23 A(3,15,16) 124.0097 -DE/DX = 0.0 ! ! A24 A(3,15,17) 122.1102 -DE/DX = 0.0 ! ! A25 A(3,15,18) 95.8586 -DE/DX = 0.0 ! ! A26 A(16,15,17) 113.3439 -DE/DX = 0.0 ! ! A27 A(17,15,18) 99.0677 -DE/DX = 0.0 ! ! A28 A(14,18,15) 121.9369 -DE/DX = 0.0 ! ! A29 A(14,18,16) 107.4995 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.1702 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.4962 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -178.9456 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.388 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.277 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.7712 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.6117 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.3401 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -1.6906 -DE/DX = 0.0 ! ! D10 D(1,2,3,15) -174.0941 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 178.9484 -DE/DX = 0.0 ! ! D12 D(8,2,3,15) 6.5449 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8043 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -172.134 -DE/DX = 0.0 ! ! D15 D(15,3,4,5) 173.1752 -DE/DX = 0.0 ! ! D16 D(15,3,4,11) 0.2369 -DE/DX = 0.0 ! ! D17 D(2,3,15,16) -165.2201 -DE/DX = 0.0 ! ! D18 D(2,3,15,17) 5.8156 -DE/DX = 0.0 ! ! D19 D(2,3,15,18) 110.3779 -DE/DX = 0.0 ! ! D20 D(4,3,15,16) 22.5868 -DE/DX = 0.0 ! ! D21 D(4,3,15,17) -166.3775 -DE/DX = 0.0 ! ! D22 D(4,3,15,18) -61.8152 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.5768 -DE/DX = 0.0 ! ! D24 D(3,4,5,9) 179.4581 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 173.5979 -DE/DX = 0.0 ! ! D26 D(11,4,5,9) -7.5208 -DE/DX = 0.0 ! ! D27 D(3,4,11,12) -28.4285 -DE/DX = 0.0 ! ! D28 D(3,4,11,13) 174.656 -DE/DX = 0.0 ! ! D29 D(5,4,11,12) 158.8411 -DE/DX = 0.0 ! ! D30 D(5,4,11,13) 1.9256 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.1533 -DE/DX = 0.0 ! ! D32 D(4,5,6,10) 178.8968 -DE/DX = 0.0 ! ! D33 D(9,5,6,1) -179.9857 -DE/DX = 0.0 ! ! D34 D(9,5,6,10) 0.0644 -DE/DX = 0.0 ! ! D35 D(19,14,18,15) 104.2969 -DE/DX = 0.0 ! ! D36 D(19,14,18,16) 76.3047 -DE/DX = 0.0 ! ! D37 D(3,15,18,14) 56.6335 -DE/DX = 0.0 ! ! 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A. LINCOLN 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 Fri Dec 09 14:13:49 2016.