Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5444. 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 01-Dec-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\exo_da_opt_TS.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 -2.73939 0.26935 0.80544 C -1.83733 1.23255 0.49399 C -0.71081 0.96597 -0.38595 C -0.53369 -0.38555 -0.89245 C -1.52819 -1.38437 -0.51074 C -2.57804 -1.07078 0.28669 H 0.24314 2.87427 -0.06713 H -3.59326 0.46916 1.44816 H -1.93528 2.24577 0.88426 C 0.25303 1.9302 -0.60156 C 0.59441 -0.75608 -1.58373 H -1.3921 -2.39287 -0.89852 H -3.32467 -1.81509 0.56332 H 1.20871 -0.05932 -2.13432 O 1.7583 1.13288 0.34761 O 1.80306 -1.33097 1.25169 S 2.06793 -0.29251 0.31641 H 0.92219 1.91824 -1.45727 H 0.77351 -1.78301 -1.86563 Add virtual bond connecting atoms O15 and C10 Dist= 3.68D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3559 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4461 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0872 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4541 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0902 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4541 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3803 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4603 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.374 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3551 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.089 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0899 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0849 calculate D2E/DX2 analytically ! ! R14 R(10,15) 1.95 calculate D2E/DX2 analytically ! ! R15 R(10,18) 1.0863 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0798 calculate D2E/DX2 analytically ! ! R17 R(11,19) 1.0799 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.459 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.4224 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.1128 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.8515 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 118.0346 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6132 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.2121 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.1697 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.3944 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4933 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 120.6507 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.4985 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.7293 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4129 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.5438 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.0808 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3749 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.7964 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.7352 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.4677 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 121.6398 calculate D2E/DX2 analytically ! ! A20 A(3,10,15) 100.2165 calculate D2E/DX2 analytically ! ! A21 A(3,10,18) 123.0573 calculate D2E/DX2 analytically ! ! A22 A(7,10,15) 97.0685 calculate D2E/DX2 analytically ! ! A23 A(7,10,18) 113.7799 calculate D2E/DX2 analytically ! ! A24 A(15,10,18) 84.4576 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 123.3412 calculate D2E/DX2 analytically ! ! A26 A(4,11,19) 121.5988 calculate D2E/DX2 analytically ! ! A27 A(14,11,19) 112.7163 calculate D2E/DX2 analytically ! ! A28 A(10,15,17) 123.5651 calculate D2E/DX2 analytically ! ! A29 A(15,17,16) 131.2758 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.5299 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.2972 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -178.8485 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.3244 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.169 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.8741 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.4668 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.2383 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -2.4563 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -174.7111 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 178.3388 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 6.084 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 1.6908 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -171.4514 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 173.933 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 0.7907 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 4.9376 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) 109.8841 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,18) -160.1042 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -167.1414 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,15) -62.1949 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,18) 27.8168 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.0902 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) 179.6562 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 173.1468 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) -7.1068 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -25.3985 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,19) 173.2601 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,14) 161.6561 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,19) 0.3146 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -0.8801 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 179.4259 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.3844 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.3097 calculate D2E/DX2 analytically ! ! D35 D(3,10,15,17) 39.9096 calculate D2E/DX2 analytically ! ! D36 D(7,10,15,17) 163.9279 calculate D2E/DX2 analytically ! ! D37 D(18,10,15,17) -82.7319 calculate D2E/DX2 analytically ! ! D38 D(10,15,17,16) -100.125 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 96 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.739385 0.269351 0.805444 2 6 0 -1.837326 1.232546 0.493989 3 6 0 -0.710812 0.965971 -0.385953 4 6 0 -0.533686 -0.385547 -0.892448 5 6 0 -1.528187 -1.384367 -0.510741 6 6 0 -2.578038 -1.070782 0.286691 7 1 0 0.243144 2.874269 -0.067125 8 1 0 -3.593255 0.469162 1.448159 9 1 0 -1.935284 2.245766 0.884263 10 6 0 0.253029 1.930197 -0.601564 11 6 0 0.594414 -0.756078 -1.583726 12 1 0 -1.392104 -2.392869 -0.898519 13 1 0 -3.324665 -1.815089 0.563317 14 1 0 1.208711 -0.059318 -2.134322 15 8 0 1.758304 1.132880 0.347610 16 8 0 1.803056 -1.330968 1.251686 17 16 0 2.067927 -0.292512 0.316413 18 1 0 0.922192 1.918236 -1.457270 19 1 0 0.773505 -1.783010 -1.865627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355898 0.000000 3 C 2.453531 1.454096 0.000000 4 C 2.859517 2.497981 1.454136 0.000000 5 C 2.436006 2.820157 2.491538 1.460265 0.000000 6 C 1.446062 2.428363 2.843826 2.457497 1.355146 7 H 4.054930 2.708959 2.157147 3.451235 4.633615 8 H 1.087245 2.139271 3.452429 3.945875 3.396670 9 H 2.135183 1.090195 2.179600 3.470589 3.910196 10 C 3.700354 2.461003 1.380293 2.462967 3.763949 11 C 4.227748 3.766283 2.470572 1.373961 2.459975 12 H 3.435996 3.909084 3.465356 2.183177 1.089021 13 H 2.178547 3.391911 3.932892 3.457225 2.136927 14 H 4.933326 4.225550 2.791519 2.164399 3.447083 15 O 4.602662 3.599988 2.581183 3.016054 4.227803 16 O 4.836726 4.516424 3.778534 3.309304 3.769109 17 S 4.864678 4.196229 3.130254 2.870260 3.848164 18 H 4.609321 3.448554 2.172839 2.783167 4.219889 19 H 4.866950 4.634415 3.456809 2.146795 2.700448 6 7 8 9 10 6 C 0.000000 7 H 4.862888 0.000000 8 H 2.179702 4.774786 0.000000 9 H 3.430702 2.458801 2.494628 0.000000 10 C 4.220167 1.084894 4.596726 2.663828 0.000000 11 C 3.696208 3.950049 5.313202 4.636961 2.880496 12 H 2.135199 5.577454 4.306180 4.999029 4.635034 13 H 1.089939 5.925943 2.464323 4.303943 5.308861 14 H 4.606933 3.716390 6.014344 4.930514 2.687163 15 O 4.864535 2.345240 5.503718 3.894753 1.950000 16 O 4.493651 4.675105 5.692033 5.186831 4.058610 17 S 4.710794 3.674974 5.823227 4.773993 3.012801 18 H 4.922117 1.818683 5.561528 3.708803 1.086349 19 H 4.046305 5.020572 5.926386 5.579469 3.956849 11 12 13 14 15 11 C 0.000000 12 H 2.663615 0.000000 13 H 4.592437 2.491101 0.000000 14 H 1.079811 3.706333 5.559810 0.000000 15 O 2.941575 4.889664 5.879934 2.807735 0.000000 16 O 3.135423 3.995005 5.196321 3.665432 2.624862 17 S 2.448808 4.226035 5.608855 2.607438 1.458966 18 H 2.697292 4.924814 6.004688 2.109790 2.138565 19 H 1.079875 2.448895 4.764010 1.797975 3.790866 16 17 18 19 16 O 0.000000 17 S 1.422422 0.000000 18 H 4.321075 3.057134 0.000000 19 H 3.313904 2.942518 3.726672 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.739385 0.269351 -0.805444 2 6 0 1.837326 1.232546 -0.493989 3 6 0 0.710812 0.965971 0.385953 4 6 0 0.533686 -0.385547 0.892448 5 6 0 1.528187 -1.384367 0.510741 6 6 0 2.578038 -1.070782 -0.286691 7 1 0 -0.243143 2.874269 0.067125 8 1 0 3.593255 0.469161 -1.448159 9 1 0 1.935284 2.245766 -0.884263 10 6 0 -0.253029 1.930197 0.601564 11 6 0 -0.594414 -0.756078 1.583726 12 1 0 1.392104 -2.392869 0.898519 13 1 0 3.324665 -1.815090 -0.563317 14 1 0 -1.208711 -0.059318 2.134322 15 8 0 -1.758304 1.132880 -0.347610 16 8 0 -1.803056 -1.330968 -1.251686 17 16 0 -2.067927 -0.292512 -0.316413 18 1 0 -0.922192 1.918236 1.457270 19 1 0 -0.773505 -1.783010 1.865627 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6504619 0.8041162 0.6963391 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1764870523 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.443840842621E-02 A.U. after 22 cycles NFock= 21 Conv=0.78D-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=1.41D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=8.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.27D-03 Max=1.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.36D-04 Max=5.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.66D-05 Max=7.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.18D-05 Max=4.24D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.02D-05 Max=1.27D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.45D-06 Max=2.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.36D-07 Max=4.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=1.31D-07 Max=1.33D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=3.06D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.94D-09 Max=5.53D-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 -- -1.17087 -1.09842 -1.08505 -1.01181 -0.98513 Alpha occ. eigenvalues -- -0.89925 -0.84312 -0.77077 -0.75263 -0.71310 Alpha occ. eigenvalues -- -0.62994 -0.60792 -0.58763 -0.57126 -0.54811 Alpha occ. eigenvalues -- -0.53686 -0.52303 -0.51692 -0.50920 -0.49324 Alpha occ. eigenvalues -- -0.47788 -0.45385 -0.44599 -0.43146 -0.42821 Alpha occ. eigenvalues -- -0.39515 -0.37300 -0.34456 -0.30508 Alpha virt. eigenvalues -- -0.02826 -0.01693 0.01730 0.03426 0.04661 Alpha virt. eigenvalues -- 0.09500 0.10277 0.14616 0.14776 0.16528 Alpha virt. eigenvalues -- 0.17435 0.18533 0.19016 0.19687 0.20841 Alpha virt. eigenvalues -- 0.21134 0.21188 0.21719 0.21887 0.22706 Alpha virt. eigenvalues -- 0.22972 0.23104 0.23898 0.27634 0.28632 Alpha virt. eigenvalues -- 0.29152 0.29840 0.32790 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.220929 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.065858 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.187051 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.799334 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.247687 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.057154 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.855193 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847396 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.860239 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.056617 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.540644 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840103 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.859603 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.831966 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.621815 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.598181 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.825614 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.855493 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.829124 Mulliken charges: 1 1 C -0.220929 2 C -0.065858 3 C -0.187051 4 C 0.200666 5 C -0.247687 6 C -0.057154 7 H 0.144807 8 H 0.152604 9 H 0.139761 10 C -0.056617 11 C -0.540644 12 H 0.159897 13 H 0.140397 14 H 0.168034 15 O -0.621815 16 O -0.598181 17 S 1.174386 18 H 0.144507 19 H 0.170876 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.068325 2 C 0.073903 3 C -0.187051 4 C 0.200666 5 C -0.087790 6 C 0.083244 10 C 0.232696 11 C -0.201733 15 O -0.621815 16 O -0.598181 17 S 1.174386 APT charges: 1 1 C -0.220929 2 C -0.065858 3 C -0.187051 4 C 0.200666 5 C -0.247687 6 C -0.057154 7 H 0.144807 8 H 0.152604 9 H 0.139761 10 C -0.056617 11 C -0.540644 12 H 0.159897 13 H 0.140397 14 H 0.168034 15 O -0.621815 16 O -0.598181 17 S 1.174386 18 H 0.144507 19 H 0.170876 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.068325 2 C 0.073903 3 C -0.187051 4 C 0.200666 5 C -0.087790 6 C 0.083244 10 C 0.232696 11 C -0.201733 15 O -0.621815 16 O -0.598181 17 S 1.174386 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2818 Y= 1.5524 Z= 2.1249 Tot= 2.6467 N-N= 3.411764870523D+02 E-N=-6.109371924142D+02 KE=-3.440575989156D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 101.322 -3.860 121.435 -17.475 2.463 56.333 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 -0.000066452 -0.000030348 0.000027823 2 6 0.000040596 0.000041078 -0.000020248 3 6 -0.000115018 -0.000068175 0.000011877 4 6 0.000048890 -0.000062458 -0.000009308 5 6 0.000055721 0.000012268 -0.000036145 6 6 -0.000047326 -0.000018930 0.000034543 7 1 0.000019101 -0.000002193 -0.000047090 8 1 -0.000000284 0.000007076 0.000007331 9 1 -0.000011263 0.000025178 0.000021990 10 6 0.000565798 -0.000214098 0.000418955 11 6 0.005018765 0.001573469 0.006628865 12 1 0.000001501 -0.000015510 -0.000001180 13 1 0.000001611 -0.000001213 -0.000009829 14 1 0.000030117 0.000002720 -0.000016258 15 8 -0.000546507 0.000334621 -0.000381962 16 8 0.000006866 0.000022218 -0.000053494 17 16 -0.005117584 -0.001663327 -0.006539418 18 1 0.000090611 0.000029551 -0.000026276 19 1 0.000024856 0.000028074 -0.000010175 ------------------------------------------------------------------- Cartesian Forces: Max 0.006628865 RMS 0.001592123 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022692602 RMS 0.004500117 Search for a saddle point. Step number 1 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.11805 0.00734 0.00876 0.00991 0.01132 Eigenvalues --- 0.01579 0.01939 0.02187 0.02287 0.02334 Eigenvalues --- 0.02657 0.02823 0.03042 0.03258 0.04231 Eigenvalues --- 0.05147 0.06643 0.07340 0.07671 0.08994 Eigenvalues --- 0.09707 0.10284 0.10763 0.10946 0.11170 Eigenvalues --- 0.11236 0.14258 0.14861 0.14942 0.16555 Eigenvalues --- 0.18270 0.20068 0.25816 0.26273 0.26298 Eigenvalues --- 0.26826 0.27420 0.27527 0.27933 0.28078 Eigenvalues --- 0.29817 0.40464 0.41336 0.42814 0.45894 Eigenvalues --- 0.49920 0.58600 0.63665 0.66371 0.70264 Eigenvalues --- 0.77698 Eigenvectors required to have negative eigenvalues: R14 D27 R18 D29 D21 1 0.66512 0.27620 -0.24224 0.21263 -0.19562 R9 D22 A28 A22 R7 1 -0.18475 -0.17980 0.17438 -0.15830 -0.15026 RFO step: Lambda0=3.859134494D-03 Lambda=-5.84825742D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.965 Iteration 1 RMS(Cart)= 0.05765993 RMS(Int)= 0.00771532 Iteration 2 RMS(Cart)= 0.01184554 RMS(Int)= 0.00064083 Iteration 3 RMS(Cart)= 0.00001851 RMS(Int)= 0.00064076 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00064076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56228 0.00050 0.00000 -0.00519 -0.00519 2.55709 R2 2.73266 0.00095 0.00000 0.00567 0.00567 2.73833 R3 2.05459 0.00001 0.00000 0.00114 0.00114 2.05573 R4 2.74784 -0.00047 0.00000 0.01201 0.01201 2.75985 R5 2.06017 0.00003 0.00000 0.00035 0.00035 2.06052 R6 2.74792 -0.00402 0.00000 0.01268 0.01268 2.76060 R7 2.60838 -0.00349 0.00000 -0.02531 -0.02531 2.58307 R8 2.75950 -0.00038 0.00000 0.00187 0.00187 2.76137 R9 2.59641 0.00041 0.00000 -0.00100 -0.00100 2.59541 R10 2.56085 0.00058 0.00000 -0.00283 -0.00283 2.55802 R11 2.05795 0.00001 0.00000 0.00109 0.00109 2.05904 R12 2.05969 0.00000 0.00000 0.00028 0.00028 2.05997 R13 2.05015 -0.00003 0.00000 -0.00425 -0.00425 2.04591 R14 3.68497 -0.00723 0.00000 0.27185 0.27185 3.95681 R15 2.05290 0.00008 0.00000 -0.00495 -0.00495 2.04795 R16 2.04055 0.00003 0.00000 0.00683 0.00683 2.04738 R17 2.04067 -0.00002 0.00000 0.00450 0.00450 2.04517 R18 2.75705 0.00066 0.00000 -0.01738 -0.01738 2.73967 R19 2.68799 -0.00005 0.00000 0.00570 0.00570 2.69369 A1 2.09636 -0.00001 0.00000 0.00202 0.00202 2.09838 A2 2.12671 0.00000 0.00000 0.00091 0.00091 2.12762 A3 2.06009 0.00001 0.00000 -0.00293 -0.00293 2.05716 A4 2.12255 -0.00147 0.00000 0.00171 0.00171 2.12426 A5 2.11555 0.00071 0.00000 0.00261 0.00261 2.11816 A6 2.04500 0.00074 0.00000 -0.00431 -0.00431 2.04068 A7 2.06637 0.00162 0.00000 -0.00640 -0.00639 2.05998 A8 2.10300 0.00787 0.00000 -0.00032 -0.00033 2.10268 A9 2.10575 -0.00977 0.00000 0.00688 0.00688 2.11263 A10 2.05074 0.00085 0.00000 0.00109 0.00109 2.05183 A11 2.12458 -0.00521 0.00000 -0.00147 -0.00148 2.12310 A12 2.10160 0.00406 0.00000 -0.00045 -0.00047 2.10114 A13 2.12134 -0.00115 0.00000 0.00142 0.00142 2.12276 A14 2.04345 0.00058 0.00000 -0.00145 -0.00145 2.04200 A15 2.11839 0.00058 0.00000 0.00004 0.00004 2.11843 A16 2.10830 0.00008 0.00000 0.00015 0.00014 2.10843 A17 2.05487 -0.00004 0.00000 -0.00157 -0.00157 2.05330 A18 2.12001 -0.00005 0.00000 0.00142 0.00142 2.12144 A19 2.12302 0.00127 0.00000 0.01062 0.00910 2.13212 A20 1.74911 -0.01737 0.00000 -0.04897 -0.04810 1.70101 A21 2.14776 0.00053 0.00000 0.01996 0.01592 2.16368 A22 1.69416 0.01388 0.00000 0.03477 0.03500 1.72916 A23 1.98583 -0.00056 0.00000 -0.00369 -0.00504 1.98079 A24 1.47406 -0.00021 0.00000 -0.09424 -0.09361 1.38045 A25 2.15271 0.00001 0.00000 -0.00642 -0.00666 2.14605 A26 2.12230 0.00003 0.00000 -0.00224 -0.00248 2.11982 A27 1.96727 -0.00004 0.00000 -0.00218 -0.00243 1.96484 A28 2.15662 -0.02269 0.00000 -0.03257 -0.03257 2.12405 A29 2.29119 0.00006 0.00000 -0.00930 -0.00930 2.28190 D1 0.02670 0.00094 0.00000 -0.00112 -0.00112 0.02558 D2 -3.12933 0.00007 0.00000 -0.00041 -0.00041 -3.12974 D3 -3.12150 0.00077 0.00000 -0.00177 -0.00177 -3.12327 D4 0.00566 -0.00010 0.00000 -0.00106 -0.00106 0.00460 D5 0.00295 0.00071 0.00000 0.00116 0.00116 0.00411 D6 3.13940 -0.00034 0.00000 0.00048 0.00048 3.13988 D7 -3.13229 0.00088 0.00000 0.00177 0.00178 -3.13051 D8 0.00416 -0.00017 0.00000 0.00109 0.00110 0.00525 D9 -0.04287 -0.00239 0.00000 -0.00009 -0.00009 -0.04296 D10 -3.04928 0.00071 0.00000 -0.00198 -0.00198 -3.05126 D11 3.11260 -0.00156 0.00000 -0.00082 -0.00082 3.11178 D12 0.10619 0.00154 0.00000 -0.00271 -0.00271 0.10348 D13 0.02951 0.00216 0.00000 0.00143 0.00143 0.03094 D14 -2.99239 0.00467 0.00000 0.00931 0.00931 -2.98308 D15 3.03570 0.00047 0.00000 0.00275 0.00274 3.03845 D16 0.01380 0.00298 0.00000 0.01063 0.01063 0.02443 D17 0.08618 0.00486 0.00000 0.04001 0.04020 0.12638 D18 1.91784 0.01040 0.00000 0.05278 0.05296 1.97080 D19 -2.79435 -0.00106 0.00000 -0.08921 -0.08957 -2.88392 D20 -2.91717 0.00710 0.00000 0.03912 0.03930 -2.87786 D21 -1.08551 0.01265 0.00000 0.05189 0.05206 -1.03344 D22 0.48549 0.00119 0.00000 -0.09010 -0.09047 0.39503 D23 -0.00157 -0.00053 0.00000 -0.00163 -0.00163 -0.00321 D24 3.13559 0.00029 0.00000 0.00102 0.00102 3.13661 D25 3.02198 -0.00368 0.00000 -0.00948 -0.00949 3.01249 D26 -0.12404 -0.00285 0.00000 -0.00683 -0.00683 -0.13087 D27 -0.44329 -0.00141 0.00000 -0.01997 -0.01993 -0.46322 D28 3.02396 -0.00142 0.00000 0.02237 0.02234 3.04630 D29 2.82143 0.00142 0.00000 -0.01196 -0.01193 2.80950 D30 0.00549 0.00141 0.00000 0.03038 0.03034 0.03583 D31 -0.01536 -0.00091 0.00000 0.00026 0.00026 -0.01510 D32 3.13157 0.00018 0.00000 0.00097 0.00098 3.13255 D33 3.13085 -0.00177 0.00000 -0.00250 -0.00251 3.12834 D34 -0.00540 -0.00068 0.00000 -0.00179 -0.00179 -0.00720 D35 0.69655 0.00151 0.00000 -0.00191 0.00052 0.69707 D36 2.86108 0.00231 0.00000 0.00645 0.00669 2.86777 D37 -1.44394 0.00100 0.00000 -0.00787 -0.01054 -1.45448 D38 -1.74751 0.00003 0.00000 -0.03259 -0.03259 -1.78010 Item Value Threshold Converged? Maximum Force 0.022693 0.000450 NO RMS Force 0.004500 0.000300 NO Maximum Displacement 0.206873 0.001800 NO RMS Displacement 0.058723 0.001200 NO Predicted change in Energy=-1.194412D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.749753 0.279711 0.799458 2 6 0 -1.868965 1.254529 0.475472 3 6 0 -0.726375 0.997740 -0.397145 4 6 0 -0.521526 -0.367039 -0.876199 5 6 0 -1.500385 -1.376887 -0.479575 6 6 0 -2.559157 -1.069250 0.305743 7 1 0 0.198881 2.911794 -0.086795 8 1 0 -3.611179 0.471402 1.435545 9 1 0 -1.988433 2.273196 0.845565 10 6 0 0.205566 1.971686 -0.623709 11 6 0 0.621288 -0.732114 -1.544785 12 1 0 -1.341350 -2.390656 -0.845915 13 1 0 -3.293201 -1.821813 0.594045 14 1 0 1.219426 -0.031928 -2.115560 15 8 0 1.809728 1.045344 0.352395 16 8 0 1.765273 -1.440440 1.158718 17 16 0 2.044641 -0.381343 0.246502 18 1 0 0.937785 1.935234 -1.421829 19 1 0 0.809278 -1.761328 -1.821653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353153 0.000000 3 C 2.457943 1.460450 0.000000 4 C 2.862011 2.504414 1.460848 0.000000 5 C 2.437450 2.823529 2.498948 1.461256 0.000000 6 C 1.449061 2.430046 2.850542 2.458054 1.353648 7 H 4.050647 2.708996 2.148492 3.448606 4.629747 8 H 1.087845 2.137835 3.458017 3.948810 3.396956 9 H 2.134412 1.090378 2.182638 3.476655 3.913731 10 C 3.690812 2.454830 1.366900 2.462122 3.760849 11 C 4.228851 3.772207 2.475008 1.373430 2.460061 12 H 3.438272 3.913032 3.472869 2.183588 1.089599 13 H 2.180352 3.392107 3.939662 3.458348 2.136541 14 H 4.934453 4.231616 2.792723 2.163152 3.447134 15 O 4.644882 3.686691 2.644975 2.989819 4.185239 16 O 4.844941 4.575737 3.817557 3.243845 3.654117 17 S 4.871239 4.247919 3.161436 2.801050 3.753067 18 H 4.612245 3.455569 2.167556 2.779885 4.219320 19 H 4.868549 4.641677 3.464088 2.146850 2.698799 6 7 8 9 10 6 C 0.000000 7 H 4.858968 0.000000 8 H 2.181012 4.773844 0.000000 9 H 3.433523 2.462001 2.495565 0.000000 10 C 4.213652 1.082646 4.589000 2.657688 0.000000 11 C 3.695043 3.947432 5.314564 4.642877 2.886475 12 H 2.134358 5.573558 4.306804 5.003133 4.633827 13 H 1.090087 5.921588 2.463344 4.305204 5.302351 14 H 4.606130 3.717915 6.016513 4.936822 2.695923 15 O 4.853951 2.504267 5.557775 4.022048 2.093854 16 O 4.423352 4.790285 5.712969 5.289563 4.153593 17 S 4.655286 3.789810 5.842029 4.865300 3.110660 18 H 4.923416 1.811618 5.567806 3.717263 1.083729 19 H 4.043655 5.021990 5.927467 5.587363 3.966728 11 12 13 14 15 11 C 0.000000 12 H 2.662917 0.000000 13 H 4.591869 2.491344 0.000000 14 H 1.083427 3.705828 5.559627 0.000000 15 O 2.858503 4.813661 5.858231 2.756768 0.000000 16 O 3.019827 3.817403 5.104161 3.605933 2.613667 17 S 2.314667 4.086031 5.539702 2.526342 1.449769 18 H 2.688872 4.923358 6.006695 2.104831 2.167962 19 H 1.082256 2.444037 4.761260 1.801506 3.688467 16 17 18 19 16 O 0.000000 17 S 1.425438 0.000000 18 H 4.328872 3.061860 0.000000 19 H 3.146348 2.776283 3.720342 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.772187 0.148969 -0.767042 2 6 0 1.929539 1.173327 -0.499353 3 6 0 0.759484 1.000986 0.357493 4 6 0 0.484401 -0.333858 0.883418 5 6 0 1.424883 -1.400310 0.546606 6 6 0 2.511754 -1.170141 -0.226762 7 1 0 -0.073012 2.940281 -0.045126 8 1 0 3.653801 0.277842 -1.391187 9 1 0 2.101720 2.170631 -0.905140 10 6 0 -0.132356 2.022934 0.526780 11 6 0 -0.686654 -0.622215 1.540527 12 1 0 1.213475 -2.391134 0.947604 13 1 0 3.217048 -1.964804 -0.470399 14 1 0 -1.264165 0.125171 2.071289 15 8 0 -1.756546 1.130632 -0.447914 16 8 0 -1.807109 -1.384149 -1.158249 17 16 0 -2.056997 -0.279187 -0.293097 18 1 0 -0.881208 2.049658 1.309708 19 1 0 -0.925892 -1.630662 1.852098 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6578086 0.8152591 0.6920268 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3695589344 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\exo_da_opt_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999532 0.025773 0.005881 0.015420 Ang= 3.51 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.533933095653E-02 A.U. after 16 cycles NFock= 15 Conv=0.60D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000271494 -0.000701608 -0.000023990 2 6 0.000595364 0.000275286 -0.000679227 3 6 -0.002100739 -0.002643081 0.000953107 4 6 -0.002331429 0.000650403 0.000420574 5 6 0.000550944 0.000281183 -0.000477888 6 6 -0.000317091 0.000482159 0.000386984 7 1 -0.000383565 0.000817444 -0.000372256 8 1 0.000031907 -0.000004403 0.000020423 9 1 0.000002259 -0.000007723 0.000006990 10 6 0.002204035 0.000841125 0.000526290 11 6 0.002050557 -0.000224629 0.000551091 12 1 -0.000002692 -0.000010023 0.000016039 13 1 0.000004750 -0.000007022 -0.000008356 14 1 -0.000543710 0.000171439 -0.001035785 15 8 -0.000272234 0.002563185 0.000172613 16 8 -0.000064465 -0.000301766 0.000454288 17 16 0.000936472 -0.001904584 0.000102871 18 1 0.000383869 0.000007820 -0.000271887 19 1 -0.000472738 -0.000285205 -0.000741883 ------------------------------------------------------------------- Cartesian Forces: Max 0.002643081 RMS 0.000900456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003251987 RMS 0.000791982 Search for a saddle point. Step number 2 out of a maximum of 96 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 --- -0.12473 0.00734 0.00876 0.00994 0.01132 Eigenvalues --- 0.01624 0.01929 0.02272 0.02298 0.02486 Eigenvalues --- 0.02678 0.02791 0.03045 0.03247 0.04230 Eigenvalues --- 0.05158 0.06629 0.07332 0.07770 0.08985 Eigenvalues --- 0.09792 0.10284 0.10764 0.10946 0.11171 Eigenvalues --- 0.11236 0.14256 0.14862 0.14959 0.16555 Eigenvalues --- 0.18672 0.20139 0.25818 0.26273 0.26297 Eigenvalues --- 0.26826 0.27424 0.27527 0.27935 0.28078 Eigenvalues --- 0.29807 0.40484 0.41385 0.42841 0.45916 Eigenvalues --- 0.50012 0.58981 0.63665 0.66372 0.70289 Eigenvalues --- 0.78202 Eigenvectors required to have negative eigenvalues: R14 D27 R18 D29 D21 1 0.68032 0.26090 -0.23646 0.19759 -0.19404 D22 R9 A28 A22 R6 1 -0.18895 -0.18074 0.17365 -0.15573 0.14605 RFO step: Lambda0=2.315366295D-06 Lambda=-1.73161093D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00994120 RMS(Int)= 0.00006539 Iteration 2 RMS(Cart)= 0.00007740 RMS(Int)= 0.00002160 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002160 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55709 0.00037 0.00000 0.00120 0.00120 2.55829 R2 2.73833 -0.00056 0.00000 -0.00117 -0.00117 2.73715 R3 2.05573 -0.00001 0.00000 -0.00011 -0.00011 2.05562 R4 2.75985 -0.00051 0.00000 -0.00227 -0.00227 2.75758 R5 2.06052 -0.00001 0.00000 -0.00006 -0.00006 2.06045 R6 2.76060 -0.00029 0.00000 -0.00205 -0.00205 2.75855 R7 2.58307 0.00325 0.00000 0.00435 0.00435 2.58742 R8 2.76137 -0.00043 0.00000 -0.00170 -0.00170 2.75967 R9 2.59541 0.00155 0.00000 0.00223 0.00223 2.59764 R10 2.55802 0.00030 0.00000 0.00102 0.00102 2.55904 R11 2.05904 0.00000 0.00000 -0.00008 -0.00008 2.05896 R12 2.05997 0.00000 0.00000 0.00005 0.00005 2.06001 R13 2.04591 0.00053 0.00000 0.00103 0.00103 2.04694 R14 3.95681 0.00064 0.00000 -0.00093 -0.00093 3.95588 R15 2.04795 0.00046 0.00000 0.00210 0.00210 2.05005 R16 2.04738 0.00036 0.00000 0.00055 0.00055 2.04793 R17 2.04517 0.00038 0.00000 0.00083 0.00083 2.04600 R18 2.73967 0.00227 0.00000 0.00568 0.00568 2.74535 R19 2.69369 0.00053 0.00000 0.00085 0.00085 2.69454 A1 2.09838 -0.00012 0.00000 -0.00021 -0.00021 2.09817 A2 2.12762 0.00005 0.00000 -0.00036 -0.00036 2.12726 A3 2.05716 0.00007 0.00000 0.00056 0.00056 2.05772 A4 2.12426 0.00012 0.00000 -0.00095 -0.00095 2.12331 A5 2.11816 -0.00006 0.00000 -0.00010 -0.00010 2.11806 A6 2.04068 -0.00006 0.00000 0.00108 0.00108 2.04176 A7 2.05998 -0.00001 0.00000 0.00159 0.00157 2.06156 A8 2.10268 -0.00083 0.00000 0.00076 0.00075 2.10342 A9 2.11263 0.00089 0.00000 -0.00102 -0.00104 2.11158 A10 2.05183 0.00003 0.00000 0.00018 0.00018 2.05201 A11 2.12310 0.00027 0.00000 -0.00201 -0.00201 2.12109 A12 2.10114 -0.00025 0.00000 0.00200 0.00200 2.10314 A13 2.12276 0.00008 0.00000 -0.00068 -0.00069 2.12207 A14 2.04200 -0.00003 0.00000 0.00092 0.00092 2.04292 A15 2.11843 -0.00006 0.00000 -0.00024 -0.00024 2.11819 A16 2.10843 -0.00009 0.00000 0.00030 0.00030 2.10873 A17 2.05330 0.00006 0.00000 0.00034 0.00034 2.05364 A18 2.12144 0.00003 0.00000 -0.00064 -0.00063 2.12080 A19 2.13212 0.00002 0.00000 0.00264 0.00259 2.13471 A20 1.70101 0.00258 0.00000 0.00565 0.00563 1.70664 A21 2.16368 -0.00008 0.00000 -0.00114 -0.00115 2.16253 A22 1.72916 -0.00163 0.00000 0.01044 0.01041 1.73957 A23 1.98079 -0.00008 0.00000 -0.00267 -0.00266 1.97813 A24 1.38045 -0.00011 0.00000 -0.00783 -0.00782 1.37263 A25 2.14605 -0.00035 0.00000 -0.00347 -0.00357 2.14249 A26 2.11982 -0.00027 0.00000 -0.00255 -0.00265 2.11718 A27 1.96484 0.00011 0.00000 -0.00178 -0.00188 1.96296 A28 2.12405 0.00252 0.00000 -0.00662 -0.00662 2.11743 A29 2.28190 -0.00032 0.00000 -0.00593 -0.00593 2.27597 D1 0.02558 -0.00019 0.00000 -0.00211 -0.00211 0.02347 D2 -3.12974 0.00001 0.00000 0.00028 0.00028 -3.12945 D3 -3.12327 -0.00018 0.00000 -0.00258 -0.00257 -3.12584 D4 0.00460 0.00002 0.00000 -0.00018 -0.00018 0.00442 D5 0.00411 -0.00015 0.00000 -0.00168 -0.00168 0.00243 D6 3.13988 0.00005 0.00000 -0.00099 -0.00099 3.13889 D7 -3.13051 -0.00015 0.00000 -0.00123 -0.00123 -3.13174 D8 0.00525 0.00004 0.00000 -0.00054 -0.00054 0.00471 D9 -0.04296 0.00047 0.00000 0.00681 0.00682 -0.03614 D10 -3.05126 -0.00007 0.00000 -0.00428 -0.00428 -3.05555 D11 3.11178 0.00028 0.00000 0.00453 0.00453 3.11631 D12 0.10348 -0.00026 0.00000 -0.00656 -0.00657 0.09691 D13 0.03094 -0.00043 0.00000 -0.00767 -0.00768 0.02327 D14 -2.98308 -0.00091 0.00000 -0.00940 -0.00940 -2.99248 D15 3.03845 -0.00002 0.00000 0.00363 0.00362 3.04207 D16 0.02443 -0.00050 0.00000 0.00190 0.00190 0.02633 D17 0.12638 -0.00115 0.00000 -0.01605 -0.01606 0.11031 D18 1.97080 -0.00135 0.00000 0.00143 0.00144 1.97224 D19 -2.88392 0.00022 0.00000 -0.00431 -0.00432 -2.88824 D20 -2.87786 -0.00164 0.00000 -0.02768 -0.02769 -2.90555 D21 -1.03344 -0.00184 0.00000 -0.01020 -0.01019 -1.04363 D22 0.39503 -0.00027 0.00000 -0.01594 -0.01594 0.37908 D23 -0.00321 0.00012 0.00000 0.00432 0.00431 0.00111 D24 3.13661 -0.00002 0.00000 0.00468 0.00468 3.14129 D25 3.01249 0.00064 0.00000 0.00572 0.00571 3.01821 D26 -0.13087 0.00050 0.00000 0.00608 0.00608 -0.12479 D27 -0.46322 -0.00071 0.00000 -0.01269 -0.01267 -0.47590 D28 3.04630 0.00099 0.00000 0.01406 0.01405 3.06034 D29 2.80950 -0.00122 0.00000 -0.01432 -0.01431 2.79519 D30 0.03583 0.00048 0.00000 0.01243 0.01241 0.04824 D31 -0.01510 0.00018 0.00000 0.00046 0.00046 -0.01464 D32 3.13255 -0.00003 0.00000 -0.00026 -0.00026 3.13229 D33 3.12834 0.00032 0.00000 0.00008 0.00008 3.12842 D34 -0.00720 0.00012 0.00000 -0.00064 -0.00064 -0.00783 D35 0.69707 -0.00059 0.00000 0.00264 0.00260 0.69967 D36 2.86777 -0.00028 0.00000 0.00981 0.00985 2.87762 D37 -1.45448 -0.00013 0.00000 0.00486 0.00485 -1.44963 D38 -1.78010 -0.00019 0.00000 -0.00168 -0.00168 -1.78179 Item Value Threshold Converged? Maximum Force 0.003252 0.000450 NO RMS Force 0.000792 0.000300 NO Maximum Displacement 0.035559 0.001800 NO RMS Displacement 0.009930 0.001200 NO Predicted change in Energy=-8.569676D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.751998 0.278565 0.798311 2 6 0 -1.868292 1.252499 0.476967 3 6 0 -0.723747 0.992466 -0.390100 4 6 0 -0.522923 -0.369942 -0.874276 5 6 0 -1.502606 -1.378657 -0.480124 6 6 0 -2.562240 -1.069807 0.304486 7 1 0 0.195889 2.916777 -0.098959 8 1 0 -3.614372 0.471672 1.432585 9 1 0 -1.986939 2.271062 0.847513 10 6 0 0.210421 1.966887 -0.619347 11 6 0 0.618982 -0.732287 -1.548304 12 1 0 -1.344671 -2.392555 -0.846461 13 1 0 -3.297514 -1.821904 0.590959 14 1 0 1.206845 -0.028887 -2.126312 15 8 0 1.819044 1.053624 0.360676 16 8 0 1.775025 -1.429810 1.172870 17 16 0 2.055073 -0.375887 0.254189 18 1 0 0.947732 1.923383 -1.413926 19 1 0 0.797828 -1.759363 -1.840470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353789 0.000000 3 C 2.456782 1.459248 0.000000 4 C 2.861273 2.503635 1.459764 0.000000 5 C 2.437573 2.823602 2.497388 1.460356 0.000000 6 C 1.448440 2.429901 2.848767 2.457255 1.354188 7 H 4.056512 2.713366 2.152549 3.452583 4.634752 8 H 1.087788 2.138151 3.456750 3.948034 3.397312 9 H 2.134896 1.090345 2.182235 3.476033 3.913777 10 C 3.692710 2.456277 1.369204 2.462427 3.761184 11 C 4.229885 3.771952 2.473687 1.374611 2.461694 12 H 3.438128 3.913062 3.471624 2.183347 1.089557 13 H 2.180035 3.392289 3.937947 3.457378 2.136675 14 H 4.931570 4.227940 2.790121 2.162409 3.445713 15 O 4.656894 3.694526 2.652017 3.006070 4.201939 16 O 4.853120 4.577425 3.814991 3.254949 3.671222 17 S 4.881834 4.253712 3.163754 2.814167 3.768533 18 H 4.613829 3.457680 2.169947 2.777299 4.216587 19 H 4.870070 4.642200 3.462849 2.146720 2.699533 6 7 8 9 10 6 C 0.000000 7 H 4.864452 0.000000 8 H 2.180767 4.779357 0.000000 9 H 3.433257 2.465257 2.495727 0.000000 10 C 4.214572 1.083193 4.590765 2.659434 0.000000 11 C 3.696880 3.949086 5.315684 4.642291 2.883647 12 H 2.134670 5.578628 4.306900 5.003137 4.634071 13 H 1.090113 5.927474 2.463580 4.305323 5.303337 14 H 4.604160 3.716064 6.013355 4.932916 2.692010 15 O 4.869062 2.513411 5.568632 4.025503 2.093362 16 O 4.437968 4.796253 5.720899 5.287219 4.146996 17 S 4.669436 3.797752 5.852314 4.867878 3.107153 18 H 4.922604 1.811419 5.569819 3.721194 1.084839 19 H 4.045539 5.026080 5.929411 5.587890 3.964988 11 12 13 14 15 11 C 0.000000 12 H 2.665521 0.000000 13 H 4.593762 2.491067 0.000000 14 H 1.083719 3.706100 5.557672 0.000000 15 O 2.876427 4.831400 5.873743 2.780599 0.000000 16 O 3.037724 3.838891 5.120841 3.629052 2.613243 17 S 2.332030 4.103247 5.554689 2.550821 1.452774 18 H 2.679312 4.919801 6.005735 2.094276 2.159833 19 H 1.082697 2.445258 4.763149 1.800985 3.714946 16 17 18 19 16 O 0.000000 17 S 1.425887 0.000000 18 H 4.315070 3.048845 0.000000 19 H 3.184924 2.807538 3.710395 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.774036 0.160728 -0.771205 2 6 0 1.925158 1.179733 -0.499581 3 6 0 0.756828 0.996083 0.355219 4 6 0 0.493169 -0.339384 0.882402 5 6 0 1.437736 -1.399500 0.540950 6 6 0 2.521839 -1.160824 -0.234664 7 1 0 -0.079424 2.944007 -0.018601 8 1 0 3.653902 0.296957 -1.396153 9 1 0 2.090954 2.179106 -0.902841 10 6 0 -0.140916 2.014341 0.533892 11 6 0 -0.673452 -0.632098 1.547885 12 1 0 1.232948 -2.392800 0.939137 13 1 0 3.230803 -1.951177 -0.481764 14 1 0 -1.241946 0.114020 2.090628 15 8 0 -1.768621 1.131857 -0.442818 16 8 0 -1.811426 -1.378397 -1.167961 17 16 0 -2.063897 -0.282506 -0.291357 18 1 0 -0.892458 2.028171 1.316113 19 1 0 -0.898434 -1.640336 1.872035 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6566387 0.8107077 0.6900493 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0884511982 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\exo_da_opt_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002277 -0.001162 -0.001528 Ang= -0.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540157785963E-02 A.U. after 15 cycles NFock= 14 Conv=0.41D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020610 0.000026612 0.000004270 2 6 -0.000018971 -0.000061064 -0.000004020 3 6 -0.000082838 0.000321662 -0.000105272 4 6 0.000286369 -0.000022459 0.000105794 5 6 -0.000012501 -0.000029705 0.000039627 6 6 0.000013825 -0.000013227 -0.000026855 7 1 -0.000190496 0.000003872 0.000032316 8 1 -0.000000669 0.000003258 -0.000003247 9 1 -0.000005492 -0.000000928 0.000000255 10 6 0.000388941 -0.000182437 0.000171490 11 6 -0.000045911 0.000122831 0.000168092 12 1 0.000000309 0.000001524 0.000001206 13 1 0.000001244 -0.000001699 0.000000896 14 1 0.000116570 -0.000093828 0.000195614 15 8 -0.000149137 -0.000277812 -0.000254560 16 8 -0.000005244 0.000035195 -0.000089256 17 16 -0.000372416 0.000041023 -0.000400188 18 1 -0.000093746 0.000046858 -0.000023925 19 1 0.000149553 0.000080324 0.000187762 ------------------------------------------------------------------- Cartesian Forces: Max 0.000400188 RMS 0.000140872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001689862 RMS 0.000402821 Search for a saddle point. Step number 3 out of a maximum of 96 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 --- -0.12801 0.00230 0.00792 0.00880 0.01101 Eigenvalues --- 0.01199 0.01720 0.02215 0.02284 0.02427 Eigenvalues --- 0.02648 0.02748 0.03039 0.03223 0.04247 Eigenvalues --- 0.05187 0.06654 0.07301 0.07896 0.08985 Eigenvalues --- 0.10254 0.10282 0.10772 0.10946 0.11172 Eigenvalues --- 0.11237 0.14286 0.14863 0.14995 0.16557 Eigenvalues --- 0.19480 0.20628 0.25822 0.26273 0.26297 Eigenvalues --- 0.26827 0.27427 0.27526 0.27952 0.28078 Eigenvalues --- 0.29793 0.40531 0.41488 0.42908 0.45961 Eigenvalues --- 0.50169 0.59815 0.63666 0.66368 0.70338 Eigenvalues --- 0.79293 Eigenvectors required to have negative eigenvalues: R14 D27 R18 D29 A22 1 0.63563 0.30136 -0.24252 0.23855 -0.21482 A28 R9 D21 D18 R6 1 0.20699 -0.18279 -0.17284 -0.16691 0.14670 RFO step: Lambda0=2.353721577D-05 Lambda=-5.40102930D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01863487 RMS(Int)= 0.00013104 Iteration 2 RMS(Cart)= 0.00016120 RMS(Int)= 0.00004881 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004881 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55829 0.00001 0.00000 -0.00061 -0.00061 2.55769 R2 2.73715 0.00007 0.00000 0.00055 0.00055 2.73771 R3 2.05562 0.00000 0.00000 0.00018 0.00018 2.05580 R4 2.75758 -0.00004 0.00000 0.00123 0.00123 2.75881 R5 2.06045 0.00000 0.00000 0.00004 0.00004 2.06049 R6 2.75855 -0.00027 0.00000 0.00166 0.00166 2.76021 R7 2.58742 -0.00043 0.00000 -0.00356 -0.00356 2.58387 R8 2.75967 -0.00001 0.00000 -0.00004 -0.00004 2.75963 R9 2.59764 -0.00012 0.00000 0.00044 0.00044 2.59807 R10 2.55904 0.00000 0.00000 -0.00024 -0.00024 2.55881 R11 2.05896 0.00000 0.00000 0.00021 0.00021 2.05917 R12 2.06001 0.00000 0.00000 0.00009 0.00009 2.06010 R13 2.04694 0.00002 0.00000 -0.00060 -0.00060 2.04634 R14 3.95588 -0.00067 0.00000 0.04518 0.04518 4.00106 R15 2.05005 -0.00005 0.00000 -0.00027 -0.00027 2.04977 R16 2.04793 -0.00010 0.00000 0.00071 0.00071 2.04864 R17 2.04600 -0.00010 0.00000 0.00054 0.00054 2.04654 R18 2.74535 -0.00010 0.00000 -0.00214 -0.00214 2.74321 R19 2.69454 -0.00008 0.00000 0.00123 0.00123 2.69577 A1 2.09817 0.00001 0.00000 0.00031 0.00031 2.09848 A2 2.12726 -0.00001 0.00000 -0.00009 -0.00009 2.12717 A3 2.05772 0.00000 0.00000 -0.00023 -0.00023 2.05750 A4 2.12331 -0.00009 0.00000 0.00007 0.00006 2.12338 A5 2.11806 0.00004 0.00000 0.00020 0.00020 2.11826 A6 2.04176 0.00005 0.00000 -0.00025 -0.00025 2.04151 A7 2.06156 0.00008 0.00000 -0.00048 -0.00052 2.06104 A8 2.10342 0.00067 0.00000 0.00113 0.00111 2.10454 A9 2.11158 -0.00078 0.00000 0.00069 0.00067 2.11226 A10 2.05201 0.00008 0.00000 0.00013 0.00011 2.05212 A11 2.12109 -0.00034 0.00000 0.00033 0.00034 2.12143 A12 2.10314 0.00023 0.00000 -0.00066 -0.00065 2.10248 A13 2.12207 -0.00009 0.00000 0.00009 0.00007 2.12215 A14 2.04292 0.00004 0.00000 0.00021 0.00022 2.04314 A15 2.11819 0.00004 0.00000 -0.00030 -0.00030 2.11789 A16 2.10873 0.00000 0.00000 0.00009 0.00008 2.10881 A17 2.05364 0.00000 0.00000 -0.00005 -0.00004 2.05360 A18 2.12080 0.00000 0.00000 -0.00005 -0.00004 2.12076 A19 2.13471 -0.00009 0.00000 0.00064 0.00062 2.13533 A20 1.70664 -0.00153 0.00000 -0.01044 -0.01040 1.69624 A21 2.16253 0.00008 0.00000 0.00225 0.00208 2.16461 A22 1.73957 0.00144 0.00000 0.03079 0.03076 1.77033 A23 1.97813 0.00006 0.00000 -0.00192 -0.00177 1.97636 A24 1.37263 -0.00006 0.00000 -0.02702 -0.02698 1.34565 A25 2.14249 0.00013 0.00000 -0.00079 -0.00082 2.14167 A26 2.11718 0.00008 0.00000 -0.00039 -0.00041 2.11676 A27 1.96296 -0.00008 0.00000 -0.00328 -0.00331 1.95965 A28 2.11743 -0.00169 0.00000 -0.00430 -0.00430 2.11312 A29 2.27597 0.00009 0.00000 -0.00221 -0.00221 2.27376 D1 0.02347 0.00010 0.00000 0.00066 0.00066 0.02413 D2 -3.12945 0.00001 0.00000 0.00290 0.00290 -3.12656 D3 -3.12584 0.00008 0.00000 -0.00080 -0.00080 -3.12664 D4 0.00442 -0.00001 0.00000 0.00143 0.00143 0.00585 D5 0.00243 0.00007 0.00000 -0.00356 -0.00356 -0.00113 D6 3.13889 -0.00003 0.00000 -0.00532 -0.00532 3.13357 D7 -3.13174 0.00009 0.00000 -0.00215 -0.00215 -3.13390 D8 0.00471 -0.00002 0.00000 -0.00391 -0.00391 0.00080 D9 -0.03614 -0.00024 0.00000 0.00889 0.00889 -0.02725 D10 -3.05555 0.00007 0.00000 -0.00343 -0.00343 -3.05898 D11 3.11631 -0.00015 0.00000 0.00675 0.00675 3.12305 D12 0.09691 0.00016 0.00000 -0.00557 -0.00557 0.09133 D13 0.02327 0.00021 0.00000 -0.01516 -0.01516 0.00811 D14 -2.99248 0.00048 0.00000 -0.01328 -0.01327 -3.00575 D15 3.04207 0.00000 0.00000 -0.00275 -0.00275 3.03932 D16 0.02633 0.00027 0.00000 -0.00086 -0.00086 0.02546 D17 0.11031 0.00040 0.00000 -0.00921 -0.00921 0.10110 D18 1.97224 0.00106 0.00000 0.02152 0.02153 1.99376 D19 -2.88824 -0.00002 0.00000 -0.01784 -0.01785 -2.90608 D20 -2.90555 0.00065 0.00000 -0.02181 -0.02181 -2.92737 D21 -1.04363 0.00131 0.00000 0.00892 0.00892 -1.03471 D22 0.37908 0.00024 0.00000 -0.03044 -0.03045 0.34863 D23 0.00111 -0.00005 0.00000 0.01285 0.01285 0.01396 D24 3.14129 0.00003 0.00000 0.01524 0.01524 -3.12665 D25 3.01821 -0.00036 0.00000 0.01106 0.01106 3.02927 D26 -0.12479 -0.00028 0.00000 0.01345 0.01345 -0.11134 D27 -0.47590 0.00004 0.00000 -0.00880 -0.00879 -0.48469 D28 3.06034 -0.00035 0.00000 0.00586 0.00585 3.06619 D29 2.79519 0.00033 0.00000 -0.00692 -0.00691 2.78828 D30 0.04824 -0.00006 0.00000 0.00773 0.00773 0.05598 D31 -0.01464 -0.00009 0.00000 -0.00349 -0.00349 -0.01813 D32 3.13229 0.00002 0.00000 -0.00166 -0.00166 3.13063 D33 3.12842 -0.00018 0.00000 -0.00598 -0.00598 3.12244 D34 -0.00783 -0.00007 0.00000 -0.00415 -0.00415 -0.01198 D35 0.69967 0.00033 0.00000 0.01219 0.01234 0.71202 D36 2.87762 0.00018 0.00000 0.01847 0.01863 2.89625 D37 -1.44963 0.00002 0.00000 0.00919 0.00888 -1.44075 D38 -1.78179 0.00008 0.00000 -0.01408 -0.01408 -1.79586 Item Value Threshold Converged? Maximum Force 0.001690 0.000450 NO RMS Force 0.000403 0.000300 NO Maximum Displacement 0.065085 0.001800 NO RMS Displacement 0.018681 0.001200 NO Predicted change in Energy=-1.566465D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.760292 0.283230 0.791246 2 6 0 -1.878184 1.258690 0.471497 3 6 0 -0.724056 0.997928 -0.383667 4 6 0 -0.519560 -0.365533 -0.865986 5 6 0 -1.493875 -1.377269 -0.466397 6 6 0 -2.559965 -1.068145 0.309089 7 1 0 0.176838 2.931933 -0.110611 8 1 0 -3.628942 0.476690 1.416957 9 1 0 -2.003407 2.278796 0.835642 10 6 0 0.205229 1.973956 -0.614684 11 6 0 0.622369 -0.725930 -1.541486 12 1 0 -1.325380 -2.394421 -0.819083 13 1 0 -3.292000 -1.822428 0.598279 14 1 0 1.202368 -0.022819 -2.128424 15 8 0 1.828224 1.031821 0.365670 16 8 0 1.783390 -1.462296 1.138429 17 16 0 2.057819 -0.395322 0.232191 18 1 0 0.960114 1.921504 -1.391832 19 1 0 0.800850 -1.752544 -1.836553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353469 0.000000 3 C 2.457127 1.459902 0.000000 4 C 2.861501 2.504560 1.460642 0.000000 5 C 2.437773 2.824114 2.498204 1.460332 0.000000 6 C 1.448731 2.430096 2.849408 2.457176 1.354061 7 H 4.056563 2.713246 2.150941 3.453816 4.635417 8 H 1.087885 2.137890 3.457209 3.948344 3.397454 9 H 2.134744 1.090366 2.182676 3.477041 3.914300 10 C 3.691817 2.456013 1.367322 2.462048 3.760273 11 C 4.231128 3.774067 2.474892 1.374842 2.461412 12 H 3.438306 3.913619 3.472637 2.183559 1.089668 13 H 2.180309 3.392380 3.938650 3.457317 2.136576 14 H 4.931614 4.229853 2.792349 2.162462 3.444793 15 O 4.668617 3.714852 2.660223 2.996942 4.187170 16 O 4.879799 4.610389 3.828415 3.244095 3.650090 17 S 4.897670 4.276113 3.171633 2.801743 3.750570 18 H 4.614238 3.459371 2.169290 2.774254 4.214309 19 H 4.871493 4.644551 3.464291 2.146924 2.698874 6 7 8 9 10 6 C 0.000000 7 H 4.864860 0.000000 8 H 2.180963 4.779711 0.000000 9 H 3.433516 2.464842 2.495572 0.000000 10 C 4.213553 1.082874 4.590233 2.659783 0.000000 11 C 3.697159 3.952956 5.317172 4.644762 2.884849 12 H 2.134474 5.579304 4.306919 5.003678 4.633277 13 H 1.090161 5.927842 2.463677 4.305445 5.302304 14 H 4.603186 3.722075 6.013384 4.935596 2.696814 15 O 4.865106 2.562098 5.585162 4.056749 2.117269 16 O 4.439357 4.842557 5.755917 5.331724 4.167952 17 S 4.667176 3.837477 5.873952 4.899858 3.124542 18 H 4.921594 1.809976 5.571015 3.724480 1.084694 19 H 4.045647 5.031162 5.931093 5.590723 3.966677 11 12 13 14 15 11 C 0.000000 12 H 2.664480 0.000000 13 H 4.593821 2.490721 0.000000 14 H 1.084095 3.705183 5.556335 0.000000 15 O 2.860248 4.804996 5.866646 2.779292 0.000000 16 O 3.012000 3.790140 5.116742 3.616906 2.611472 17 S 2.305590 4.067875 5.548983 2.538318 1.451643 18 H 2.673084 4.917187 6.004835 2.093239 2.152665 19 H 1.082985 2.442970 4.762848 1.799543 3.695669 16 17 18 19 16 O 0.000000 17 S 1.426538 0.000000 18 H 4.304661 3.034813 0.000000 19 H 3.146450 2.775198 3.704291 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.790207 0.133112 -0.754122 2 6 0 1.954295 1.164982 -0.492637 3 6 0 0.769847 0.998456 0.344421 4 6 0 0.483132 -0.332506 0.873390 5 6 0 1.410898 -1.408511 0.535700 6 6 0 2.508297 -1.186014 -0.225676 7 1 0 -0.021324 2.964518 -0.023271 8 1 0 3.681143 0.256355 -1.366116 9 1 0 2.141148 2.162090 -0.892336 10 6 0 -0.111226 2.029862 0.516129 11 6 0 -0.690546 -0.606148 1.535047 12 1 0 1.181246 -2.400869 0.922819 13 1 0 3.205433 -1.988163 -0.468594 14 1 0 -1.245009 0.148721 2.080945 15 8 0 -1.760343 1.135712 -0.465571 16 8 0 -1.830978 -1.385787 -1.141466 17 16 0 -2.067980 -0.271195 -0.283256 18 1 0 -0.884378 2.047354 1.276715 19 1 0 -0.929428 -1.609691 1.864731 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6635133 0.8109703 0.6865789 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0851641239 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\exo_da_opt_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.004276 0.000966 0.004771 Ang= 0.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.536181105235E-02 A.U. after 15 cycles NFock= 14 Conv=0.75D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037378 -0.000036620 -0.000002134 2 6 0.000135517 -0.000041778 0.000121048 3 6 -0.000809501 -0.000064006 -0.000878937 4 6 -0.000022746 -0.000057686 0.000897262 5 6 0.000079586 0.000018368 0.000021710 6 6 -0.000001453 0.000015222 0.000097266 7 1 0.000187348 -0.000131170 0.000477199 8 1 -0.000008595 -0.000008968 -0.000011768 9 1 -0.000004926 0.000010655 -0.000032654 10 6 0.000403748 0.000126190 -0.000172228 11 6 -0.000379094 -0.000227911 -0.001171356 12 1 -0.000064114 0.000027045 -0.000132982 13 1 -0.000007653 0.000011154 -0.000000097 14 1 0.000075322 0.000180031 0.000048305 15 8 0.000058891 0.000416563 -0.000040784 16 8 0.000002601 -0.000116526 0.000111340 17 16 0.000616828 -0.000152146 0.000835531 18 1 -0.000196789 0.000227757 -0.000212682 19 1 -0.000027592 -0.000196172 0.000045961 ------------------------------------------------------------------- Cartesian Forces: Max 0.001171356 RMS 0.000321720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002909575 RMS 0.000580158 Search for a saddle point. Step number 4 out of a maximum of 96 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 --- -0.14255 0.00643 0.00880 0.00962 0.01141 Eigenvalues --- 0.01684 0.01840 0.02218 0.02281 0.02436 Eigenvalues --- 0.02563 0.02770 0.03037 0.03257 0.04246 Eigenvalues --- 0.05181 0.06651 0.07299 0.07909 0.08984 Eigenvalues --- 0.10236 0.10284 0.10772 0.10946 0.11172 Eigenvalues --- 0.11237 0.14283 0.14863 0.15005 0.16556 Eigenvalues --- 0.19535 0.21061 0.25826 0.26273 0.26297 Eigenvalues --- 0.26829 0.27427 0.27531 0.27958 0.28079 Eigenvalues --- 0.29803 0.40546 0.41501 0.42932 0.45980 Eigenvalues --- 0.50184 0.59971 0.63666 0.66369 0.70349 Eigenvalues --- 0.79513 Eigenvectors required to have negative eigenvalues: R14 D27 R18 A28 D29 1 0.69981 0.25497 -0.23414 0.19819 0.19648 R9 D22 A22 D21 R6 1 -0.17368 -0.16836 -0.16266 -0.15894 0.14392 RFO step: Lambda0=4.116744856D-05 Lambda=-1.33724223D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01388204 RMS(Int)= 0.00009056 Iteration 2 RMS(Cart)= 0.00009780 RMS(Int)= 0.00002993 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002993 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55769 -0.00001 0.00000 0.00027 0.00027 2.55796 R2 2.73771 -0.00014 0.00000 -0.00027 -0.00027 2.73744 R3 2.05580 0.00000 0.00000 -0.00013 -0.00013 2.05568 R4 2.75881 0.00004 0.00000 -0.00058 -0.00058 2.75824 R5 2.06049 0.00000 0.00000 0.00001 0.00001 2.06050 R6 2.76021 0.00037 0.00000 -0.00078 -0.00078 2.75943 R7 2.58387 0.00082 0.00000 0.00233 0.00233 2.58619 R8 2.75963 0.00000 0.00000 0.00036 0.00036 2.75999 R9 2.59807 0.00032 0.00000 -0.00075 -0.00075 2.59733 R10 2.55881 -0.00001 0.00000 0.00001 0.00000 2.55881 R11 2.05917 0.00001 0.00000 -0.00013 -0.00013 2.05904 R12 2.06010 0.00000 0.00000 -0.00009 -0.00009 2.06002 R13 2.04634 0.00010 0.00000 0.00071 0.00071 2.04705 R14 4.00106 0.00087 0.00000 -0.03012 -0.03012 3.97094 R15 2.04977 0.00000 0.00000 -0.00027 -0.00027 2.04950 R16 2.04864 0.00013 0.00000 -0.00063 -0.00063 2.04801 R17 2.04654 0.00017 0.00000 -0.00048 -0.00048 2.04607 R18 2.74321 0.00028 0.00000 0.00059 0.00059 2.74380 R19 2.69577 0.00016 0.00000 -0.00112 -0.00112 2.69465 A1 2.09848 -0.00002 0.00000 -0.00024 -0.00024 2.09824 A2 2.12717 0.00002 0.00000 0.00013 0.00014 2.12731 A3 2.05750 0.00000 0.00000 0.00011 0.00011 2.05761 A4 2.12338 0.00018 0.00000 0.00035 0.00035 2.12372 A5 2.11826 -0.00008 0.00000 -0.00030 -0.00030 2.11797 A6 2.04151 -0.00011 0.00000 -0.00007 -0.00007 2.04144 A7 2.06104 -0.00020 0.00000 -0.00007 -0.00010 2.06094 A8 2.10454 -0.00091 0.00000 -0.00125 -0.00127 2.10327 A9 2.11226 0.00112 0.00000 0.00003 0.00001 2.11227 A10 2.05212 -0.00006 0.00000 -0.00005 -0.00006 2.05206 A11 2.12143 0.00053 0.00000 0.00055 0.00056 2.12198 A12 2.10248 -0.00042 0.00000 -0.00023 -0.00022 2.10226 A13 2.12215 0.00013 0.00000 0.00017 0.00016 2.12231 A14 2.04314 -0.00008 0.00000 -0.00040 -0.00039 2.04275 A15 2.11789 -0.00005 0.00000 0.00023 0.00023 2.11813 A16 2.10881 -0.00003 0.00000 -0.00018 -0.00019 2.10862 A17 2.05360 0.00000 0.00000 0.00002 0.00002 2.05362 A18 2.12076 0.00003 0.00000 0.00017 0.00017 2.12093 A19 2.13533 -0.00023 0.00000 -0.00214 -0.00215 2.13318 A20 1.69624 0.00214 0.00000 0.00763 0.00764 1.70388 A21 2.16461 0.00010 0.00000 -0.00045 -0.00055 2.16406 A22 1.77033 -0.00204 0.00000 -0.02414 -0.02417 1.74617 A23 1.97636 0.00006 0.00000 0.00208 0.00217 1.97853 A24 1.34565 0.00026 0.00000 0.02060 0.02061 1.36626 A25 2.14167 -0.00006 0.00000 0.00135 0.00132 2.14299 A26 2.11676 -0.00006 0.00000 0.00094 0.00091 2.11767 A27 1.95965 0.00014 0.00000 0.00323 0.00318 1.96284 A28 2.11312 0.00291 0.00000 0.00547 0.00547 2.11860 A29 2.27376 0.00001 0.00000 0.00298 0.00298 2.27674 D1 0.02413 -0.00009 0.00000 -0.00066 -0.00066 0.02347 D2 -3.12656 -0.00001 0.00000 -0.00283 -0.00283 -3.12939 D3 -3.12664 -0.00006 0.00000 0.00080 0.00080 -3.12584 D4 0.00585 0.00002 0.00000 -0.00137 -0.00137 0.00448 D5 -0.00113 -0.00008 0.00000 0.00299 0.00299 0.00186 D6 3.13357 0.00007 0.00000 0.00465 0.00465 3.13822 D7 -3.13390 -0.00010 0.00000 0.00158 0.00158 -3.13232 D8 0.00080 0.00004 0.00000 0.00325 0.00324 0.00404 D9 -0.02725 0.00019 0.00000 -0.00765 -0.00765 -0.03490 D10 -3.05898 0.00003 0.00000 0.00547 0.00546 -3.05352 D11 3.12305 0.00012 0.00000 -0.00557 -0.00557 3.11748 D12 0.09133 -0.00004 0.00000 0.00754 0.00754 0.09887 D13 0.00811 -0.00014 0.00000 0.01330 0.01330 0.02141 D14 -3.00575 -0.00053 0.00000 0.01089 0.01089 -2.99486 D15 3.03932 -0.00011 0.00000 0.00004 0.00003 3.03936 D16 0.02546 -0.00051 0.00000 -0.00237 -0.00238 0.02309 D17 0.10110 -0.00042 0.00000 0.00950 0.00950 0.11060 D18 1.99376 -0.00150 0.00000 -0.01558 -0.01558 1.97819 D19 -2.90608 0.00024 0.00000 0.01434 0.01434 -2.89174 D20 -2.92737 -0.00050 0.00000 0.02301 0.02301 -2.90436 D21 -1.03471 -0.00158 0.00000 -0.00207 -0.00207 -1.03677 D22 0.34863 0.00016 0.00000 0.02785 0.02785 0.37648 D23 0.01396 -0.00002 0.00000 -0.01151 -0.01151 0.00245 D24 -3.12665 -0.00016 0.00000 -0.01391 -0.01391 -3.14057 D25 3.02927 0.00044 0.00000 -0.00906 -0.00907 3.02020 D26 -0.11134 0.00030 0.00000 -0.01147 -0.01147 -0.12281 D27 -0.48469 0.00030 0.00000 0.01140 0.01140 -0.47329 D28 3.06619 0.00019 0.00000 -0.00595 -0.00595 3.06024 D29 2.78828 -0.00014 0.00000 0.00890 0.00891 2.79719 D30 0.05598 -0.00025 0.00000 -0.00844 -0.00845 0.04753 D31 -0.01813 0.00013 0.00000 0.00336 0.00336 -0.01477 D32 3.13063 -0.00002 0.00000 0.00163 0.00163 3.13226 D33 3.12244 0.00027 0.00000 0.00587 0.00587 3.12831 D34 -0.01198 0.00012 0.00000 0.00414 0.00414 -0.00785 D35 0.71202 -0.00041 0.00000 -0.01338 -0.01329 0.69872 D36 2.89625 -0.00054 0.00000 -0.02025 -0.02015 2.87610 D37 -1.44075 -0.00011 0.00000 -0.01146 -0.01164 -1.45240 D38 -1.79586 -0.00007 0.00000 0.01332 0.01332 -1.78254 Item Value Threshold Converged? Maximum Force 0.002910 0.000450 NO RMS Force 0.000580 0.000300 NO Maximum Displacement 0.048422 0.001800 NO RMS Displacement 0.013871 0.001200 NO Predicted change in Energy=-4.667814D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.753659 0.279921 0.796785 2 6 0 -1.871481 1.254618 0.474308 3 6 0 -0.724865 0.995177 -0.390782 4 6 0 -0.521911 -0.368211 -0.872700 5 6 0 -1.499968 -1.377940 -0.476500 6 6 0 -2.560776 -1.069438 0.306443 7 1 0 0.190417 2.919683 -0.097770 8 1 0 -3.617265 0.472881 1.429475 9 1 0 -1.992589 2.273824 0.842363 10 6 0 0.208171 1.970080 -0.618703 11 6 0 0.619589 -0.730899 -1.546894 12 1 0 -1.339597 -2.392476 -0.840125 13 1 0 -3.294710 -1.822307 0.594329 14 1 0 1.207877 -0.028088 -2.125266 15 8 0 1.822025 1.045562 0.359223 16 8 0 1.775879 -1.439993 1.164053 17 16 0 2.055311 -0.383235 0.248355 18 1 0 0.949387 1.927040 -1.409269 19 1 0 0.799705 -1.758361 -1.837048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353612 0.000000 3 C 2.457216 1.459595 0.000000 4 C 2.861461 2.503866 1.460227 0.000000 5 C 2.437519 2.823548 2.497963 1.460522 0.000000 6 C 1.448588 2.429927 2.849444 2.457452 1.354063 7 H 4.054152 2.711297 2.151120 3.452270 4.633616 8 H 1.087817 2.138041 3.457182 3.948248 3.397237 9 H 2.134702 1.090372 2.182363 3.476303 3.913752 10 C 3.692246 2.455914 1.368554 2.462750 3.761276 11 C 4.230057 3.772660 2.474568 1.374445 2.461082 12 H 3.438132 3.913047 3.472176 2.183420 1.089599 13 H 2.180158 3.392265 3.938625 3.457599 2.136641 14 H 4.932243 4.229133 2.791236 2.162584 3.445715 15 O 4.659887 3.701207 2.655503 3.001736 4.196121 16 O 4.858981 4.586928 3.821163 3.252217 3.664211 17 S 4.885360 4.260670 3.168264 2.810528 3.762296 18 H 4.614350 3.457935 2.169978 2.778632 4.218091 19 H 4.870119 4.642805 3.463809 2.146893 2.698945 6 7 8 9 10 6 C 0.000000 7 H 4.862667 0.000000 8 H 2.180852 4.776793 0.000000 9 H 3.433285 2.463026 2.495530 0.000000 10 C 4.214456 1.083251 4.590272 2.659007 0.000000 11 C 3.696510 3.951062 5.315899 4.643315 2.885496 12 H 2.134555 5.577730 4.306869 5.003151 4.634276 13 H 1.090115 5.925503 2.463615 4.305268 5.303190 14 H 4.604385 3.719586 6.014079 4.934430 2.694776 15 O 4.866719 2.526522 5.573085 4.036500 2.101332 16 O 4.436145 4.807563 5.728484 5.300686 4.155060 17 S 4.667174 3.808792 5.857140 4.878350 3.114772 18 H 4.923799 1.811465 5.570221 3.720931 1.084550 19 H 4.044997 5.027963 5.929437 5.588797 3.966806 11 12 13 14 15 11 C 0.000000 12 H 2.664352 0.000000 13 H 4.593228 2.491027 0.000000 14 H 1.083762 3.705610 5.557761 0.000000 15 O 2.869659 4.822281 5.870343 2.775354 0.000000 16 O 3.031345 3.824937 5.116798 3.624323 2.613018 17 S 2.324885 4.092340 5.550978 2.545261 1.451955 18 H 2.681855 4.921544 6.007027 2.098093 2.160108 19 H 1.082733 2.443884 4.762343 1.800977 3.705499 16 17 18 19 16 O 0.000000 17 S 1.425946 0.000000 18 H 4.317637 3.050927 0.000000 19 H 3.171889 2.795787 3.713163 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.777954 0.149972 -0.767235 2 6 0 1.934568 1.174066 -0.498544 3 6 0 0.762073 0.998302 0.352797 4 6 0 0.489692 -0.335594 0.880806 5 6 0 1.428610 -1.401674 0.541644 6 6 0 2.516109 -1.170042 -0.231131 7 1 0 -0.060800 2.948737 -0.029303 8 1 0 3.660602 0.280628 -1.389494 9 1 0 2.107752 2.172277 -0.901650 10 6 0 -0.130398 2.021256 0.526005 11 6 0 -0.678865 -0.621890 1.545343 12 1 0 1.216497 -2.393663 0.939377 13 1 0 3.220719 -1.964848 -0.476402 14 1 0 -1.245479 0.127538 2.085571 15 8 0 -1.766066 1.132268 -0.448614 16 8 0 -1.816595 -1.381618 -1.159732 17 16 0 -2.064973 -0.279650 -0.289504 18 1 0 -0.886943 2.040862 1.302860 19 1 0 -0.909951 -1.628698 1.869760 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6576542 0.8109890 0.6891349 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0842281223 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\exo_da_opt_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.002382 -0.000655 -0.003161 Ang= -0.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540829275673E-02 A.U. after 15 cycles NFock= 14 Conv=0.51D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006844 -0.000024976 0.000000857 2 6 0.000025671 0.000014062 -0.000029319 3 6 -0.000096942 -0.000062453 -0.000037755 4 6 -0.000028485 0.000020932 0.000056942 5 6 0.000017300 0.000003754 -0.000009652 6 6 -0.000009311 0.000015409 0.000009536 7 1 -0.000061136 0.000033114 -0.000020157 8 1 0.000000911 0.000000175 -0.000000631 9 1 -0.000001391 -0.000000546 -0.000000697 10 6 0.000225384 -0.000057530 0.000146302 11 6 0.000047417 0.000019791 0.000001423 12 1 -0.000000666 0.000000606 0.000000477 13 1 0.000000361 -0.000000115 -0.000000020 14 1 -0.000003149 -0.000007608 0.000009554 15 8 -0.000048849 0.000138302 -0.000055294 16 8 -0.000004110 0.000002729 -0.000010775 17 16 -0.000034252 -0.000110448 -0.000040665 18 1 -0.000025542 0.000007651 -0.000034537 19 1 0.000003630 0.000007150 0.000014414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000225384 RMS 0.000050938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000208422 RMS 0.000042715 Search for a saddle point. Step number 5 out of a maximum of 96 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 --- -0.13860 0.00584 0.00880 0.00895 0.01109 Eigenvalues --- 0.01661 0.01873 0.02203 0.02282 0.02354 Eigenvalues --- 0.02636 0.02772 0.03037 0.03236 0.04209 Eigenvalues --- 0.05179 0.06627 0.07287 0.07914 0.08985 Eigenvalues --- 0.10259 0.10287 0.10773 0.10946 0.11172 Eigenvalues --- 0.11237 0.14280 0.14863 0.15007 0.16557 Eigenvalues --- 0.19576 0.21151 0.25830 0.26273 0.26297 Eigenvalues --- 0.26828 0.27429 0.27528 0.27963 0.28079 Eigenvalues --- 0.29801 0.40552 0.41535 0.42952 0.45994 Eigenvalues --- 0.50256 0.60343 0.63667 0.66367 0.70370 Eigenvalues --- 0.80099 Eigenvectors required to have negative eigenvalues: R14 D27 R18 D29 A28 1 0.68328 0.26612 -0.23597 0.20931 0.20738 R9 D22 D21 A22 R6 1 -0.17475 -0.16764 -0.15711 -0.14559 0.14384 RFO step: Lambda0=5.665707157D-07 Lambda=-6.93789308D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00122326 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55796 0.00002 0.00000 -0.00002 -0.00002 2.55794 R2 2.73744 -0.00001 0.00000 0.00003 0.00003 2.73747 R3 2.05568 0.00000 0.00000 0.00000 0.00000 2.05567 R4 2.75824 -0.00003 0.00000 0.00003 0.00003 2.75827 R5 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R6 2.75943 -0.00007 0.00000 0.00006 0.00006 2.75948 R7 2.58619 0.00005 0.00000 -0.00002 -0.00002 2.58617 R8 2.75999 -0.00002 0.00000 0.00006 0.00006 2.76005 R9 2.59733 0.00002 0.00000 -0.00014 -0.00014 2.59718 R10 2.55881 0.00001 0.00000 -0.00003 -0.00003 2.55878 R11 2.05904 0.00000 0.00000 0.00001 0.00001 2.05905 R12 2.06002 0.00000 0.00000 0.00000 0.00000 2.06001 R13 2.04705 0.00002 0.00000 0.00007 0.00007 2.04712 R14 3.97094 -0.00013 0.00000 0.00134 0.00134 3.97229 R15 2.04950 0.00001 0.00000 0.00000 0.00000 2.04950 R16 2.04801 -0.00001 0.00000 -0.00005 -0.00005 2.04796 R17 2.04607 -0.00001 0.00000 -0.00003 -0.00003 2.04604 R18 2.74380 0.00010 0.00000 -0.00004 -0.00004 2.74376 R19 2.69465 -0.00001 0.00000 -0.00008 -0.00008 2.69457 A1 2.09824 0.00000 0.00000 0.00000 0.00000 2.09824 A2 2.12731 0.00000 0.00000 0.00001 0.00001 2.12732 A3 2.05761 0.00000 0.00000 -0.00001 -0.00001 2.05760 A4 2.12372 -0.00001 0.00000 0.00004 0.00004 2.12376 A5 2.11797 0.00000 0.00000 -0.00002 -0.00002 2.11794 A6 2.04144 0.00001 0.00000 -0.00001 -0.00001 2.04143 A7 2.06094 0.00002 0.00000 -0.00002 -0.00002 2.06092 A8 2.10327 0.00005 0.00000 -0.00007 -0.00007 2.10320 A9 2.11227 -0.00007 0.00000 0.00010 0.00010 2.11237 A10 2.05206 0.00002 0.00000 -0.00001 -0.00001 2.05205 A11 2.12198 -0.00005 0.00000 0.00014 0.00014 2.12213 A12 2.10226 0.00003 0.00000 -0.00007 -0.00007 2.10219 A13 2.12231 -0.00001 0.00000 0.00002 0.00002 2.12233 A14 2.04275 0.00001 0.00000 -0.00002 -0.00002 2.04273 A15 2.11813 0.00001 0.00000 0.00000 0.00000 2.11812 A16 2.10862 0.00000 0.00000 -0.00001 -0.00001 2.10861 A17 2.05362 0.00000 0.00000 -0.00001 -0.00001 2.05361 A18 2.12093 0.00000 0.00000 0.00002 0.00002 2.12095 A19 2.13318 -0.00001 0.00000 -0.00029 -0.00029 2.13289 A20 1.70388 -0.00010 0.00000 0.00044 0.00044 1.70431 A21 2.16406 -0.00001 0.00000 0.00009 0.00009 2.16415 A22 1.74617 0.00014 0.00000 0.00167 0.00167 1.74783 A23 1.97853 0.00002 0.00000 0.00007 0.00007 1.97861 A24 1.36626 -0.00001 0.00000 -0.00110 -0.00110 1.36516 A25 2.14299 0.00000 0.00000 0.00011 0.00011 2.14309 A26 2.11767 0.00000 0.00000 0.00012 0.00012 2.11779 A27 1.96284 0.00000 0.00000 0.00019 0.00019 1.96302 A28 2.11860 -0.00021 0.00000 -0.00013 -0.00013 2.11847 A29 2.27674 0.00001 0.00000 0.00028 0.00028 2.27702 D1 0.02347 0.00001 0.00000 0.00009 0.00009 0.02356 D2 -3.12939 0.00000 0.00000 0.00008 0.00008 -3.12931 D3 -3.12584 0.00000 0.00000 0.00013 0.00013 -3.12572 D4 0.00448 0.00000 0.00000 0.00012 0.00012 0.00460 D5 0.00186 0.00000 0.00000 -0.00053 -0.00053 0.00133 D6 3.13822 0.00000 0.00000 -0.00059 -0.00059 3.13763 D7 -3.13232 0.00001 0.00000 -0.00057 -0.00057 -3.13288 D8 0.00404 0.00000 0.00000 -0.00062 -0.00062 0.00342 D9 -0.03490 -0.00002 0.00000 0.00094 0.00094 -0.03396 D10 -3.05352 0.00001 0.00000 0.00085 0.00085 -3.05266 D11 3.11748 -0.00001 0.00000 0.00095 0.00095 3.11843 D12 0.09887 0.00001 0.00000 0.00086 0.00086 0.09973 D13 0.02141 0.00001 0.00000 -0.00150 -0.00150 0.01990 D14 -2.99486 0.00003 0.00000 -0.00209 -0.00209 -2.99695 D15 3.03936 0.00000 0.00000 -0.00143 -0.00143 3.03793 D16 0.02309 0.00001 0.00000 -0.00202 -0.00202 0.02107 D17 0.11060 -0.00001 0.00000 -0.00094 -0.00094 0.10966 D18 1.97819 0.00010 0.00000 0.00132 0.00132 1.97951 D19 -2.89174 0.00003 0.00000 0.00028 0.00028 -2.89146 D20 -2.90436 0.00001 0.00000 -0.00102 -0.00102 -2.90538 D21 -1.03677 0.00012 0.00000 0.00124 0.00124 -1.03554 D22 0.37648 0.00005 0.00000 0.00020 0.00020 0.37668 D23 0.00245 0.00000 0.00000 0.00113 0.00113 0.00357 D24 -3.14057 0.00000 0.00000 0.00117 0.00117 -3.13940 D25 3.02020 -0.00003 0.00000 0.00172 0.00172 3.02193 D26 -0.12281 -0.00002 0.00000 0.00177 0.00177 -0.12105 D27 -0.47329 -0.00001 0.00000 0.00179 0.00179 -0.47150 D28 3.06024 -0.00002 0.00000 0.00043 0.00043 3.06067 D29 2.79719 0.00001 0.00000 0.00118 0.00118 2.79837 D30 0.04753 0.00000 0.00000 -0.00018 -0.00018 0.04735 D31 -0.01477 -0.00001 0.00000 -0.00011 -0.00011 -0.01487 D32 3.13226 0.00000 0.00000 -0.00005 -0.00005 3.13221 D33 3.12831 -0.00001 0.00000 -0.00015 -0.00015 3.12816 D34 -0.00785 0.00000 0.00000 -0.00010 -0.00010 -0.00794 D35 0.69872 0.00001 0.00000 -0.00068 -0.00068 0.69804 D36 2.87610 0.00001 0.00000 -0.00038 -0.00038 2.87572 D37 -1.45240 0.00000 0.00000 -0.00068 -0.00068 -1.45308 D38 -1.78254 0.00002 0.00000 0.00035 0.00035 -1.78218 Item Value Threshold Converged? Maximum Force 0.000208 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.003932 0.001800 NO RMS Displacement 0.001223 0.001200 NO Predicted change in Energy=-6.360803D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.754226 0.280239 0.796149 2 6 0 -1.872159 1.254986 0.473560 3 6 0 -0.724858 0.995346 -0.390589 4 6 0 -0.521797 -0.368101 -0.872385 5 6 0 -1.499377 -1.378045 -0.475431 6 6 0 -2.560519 -1.069450 0.306992 7 1 0 0.189590 2.920024 -0.097224 8 1 0 -3.618381 0.473386 1.428029 9 1 0 -1.993870 2.274411 0.840807 10 6 0 0.208454 1.970154 -0.617707 11 6 0 0.618987 -0.730594 -1.547737 12 1 0 -1.338307 -2.392836 -0.838044 13 1 0 -3.294101 -1.822464 0.595394 14 1 0 1.207316 -0.027531 -2.125708 15 8 0 1.823190 1.044642 0.359349 16 8 0 1.776446 -1.441431 1.162910 17 16 0 2.055889 -0.384179 0.247850 18 1 0 0.950208 1.927257 -1.407775 19 1 0 0.799053 -1.757974 -1.838162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353602 0.000000 3 C 2.457246 1.459611 0.000000 4 C 2.861484 2.503888 1.460256 0.000000 5 C 2.437513 2.823545 2.498012 1.460555 0.000000 6 C 1.448605 2.429936 2.849501 2.457480 1.354046 7 H 4.053719 2.710896 2.150968 3.452349 4.633470 8 H 1.087815 2.138037 3.457208 3.948270 3.397225 9 H 2.134680 1.090372 2.182369 3.476334 3.913750 10 C 3.692191 2.455866 1.368541 2.462837 3.761299 11 C 4.230148 3.772794 2.474627 1.374369 2.460996 12 H 3.438131 3.913044 3.472220 2.183442 1.089602 13 H 2.180166 3.392264 3.938682 3.457631 2.136635 14 H 4.932117 4.228972 2.791095 2.162553 3.445792 15 O 4.661314 3.703093 2.656574 3.001996 4.195918 16 O 4.860622 4.588920 3.822010 3.252135 3.663222 17 S 4.886644 4.262320 3.169108 2.810632 3.761758 18 H 4.614410 3.457908 2.170017 2.778869 4.218383 19 H 4.870287 4.642990 3.463891 2.146885 2.698919 6 7 8 9 10 6 C 0.000000 7 H 4.862345 0.000000 8 H 2.180857 4.776304 0.000000 9 H 3.433287 2.462563 2.495507 0.000000 10 C 4.214437 1.083287 4.590209 2.658960 0.000000 11 C 3.696499 3.951630 5.316017 4.643514 2.885746 12 H 2.134540 5.577613 4.306862 5.003149 4.634296 13 H 1.090113 5.925117 2.463608 4.305253 5.303155 14 H 4.604368 3.720025 6.013926 4.934241 2.694909 15 O 4.867139 2.528668 5.574864 4.039070 2.102043 16 O 4.436241 4.809193 5.730704 5.303444 4.155492 17 S 4.667368 3.810499 5.858803 4.880599 3.115299 18 H 4.924011 1.811538 5.570236 3.720784 1.084549 19 H 4.045056 5.028516 5.929645 5.589045 3.967021 11 12 13 14 15 11 C 0.000000 12 H 2.664153 0.000000 13 H 4.593196 2.491024 0.000000 14 H 1.083733 3.705798 5.557781 0.000000 15 O 2.870287 4.821314 5.870492 2.775673 0.000000 16 O 3.031932 3.822391 5.116415 3.624642 2.613132 17 S 2.325689 4.090775 5.550842 2.545791 1.451933 18 H 2.682064 4.921900 6.007266 2.098268 2.159591 19 H 1.082719 2.443684 4.762380 1.801053 3.705747 16 17 18 19 16 O 0.000000 17 S 1.425905 0.000000 18 H 4.317308 3.050633 0.000000 19 H 3.172054 2.796140 3.713355 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.778902 0.148955 -0.766449 2 6 0 1.936131 1.173590 -0.497940 3 6 0 0.762775 0.998400 0.352360 4 6 0 0.489535 -0.335308 0.880481 5 6 0 1.427462 -1.402165 0.540879 6 6 0 2.515494 -1.171155 -0.231301 7 1 0 -0.058194 2.949310 -0.030557 8 1 0 3.662227 0.279222 -1.387826 9 1 0 2.110476 2.171854 -0.900414 10 6 0 -0.129446 2.021741 0.524466 11 6 0 -0.678540 -0.620656 1.546114 12 1 0 1.214098 -2.394227 0.937770 13 1 0 3.219367 -1.966524 -0.476855 14 1 0 -1.244845 0.129412 2.085719 15 8 0 -1.766414 1.132492 -0.449268 16 8 0 -1.817623 -1.382003 -1.158596 17 16 0 -2.065499 -0.279265 -0.289268 18 1 0 -0.886588 2.042043 1.300720 19 1 0 -0.910138 -1.627189 1.870973 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6577292 0.8108084 0.6888709 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0685950508 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\exo_da_opt_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000187 -0.000009 0.000188 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540827723074E-02 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002234 -0.000002340 -0.000003529 2 6 0.000004687 0.000005252 -0.000001743 3 6 -0.000005428 -0.000006232 -0.000014220 4 6 -0.000001080 -0.000004385 -0.000009774 5 6 0.000000263 -0.000002423 0.000000125 6 6 0.000002741 0.000001052 0.000004701 7 1 -0.000009443 0.000001834 -0.000004564 8 1 0.000002029 -0.000000284 0.000002503 9 1 0.000000370 -0.000000732 0.000001443 10 6 0.000048923 -0.000030446 0.000038899 11 6 0.000025369 0.000019766 0.000047456 12 1 -0.000004091 0.000001645 -0.000005490 13 1 -0.000000417 0.000000065 -0.000001381 14 1 -0.000004614 -0.000008031 0.000001645 15 8 -0.000016027 0.000022309 -0.000020149 16 8 -0.000001378 0.000007175 -0.000007921 17 16 -0.000031827 -0.000013768 -0.000026905 18 1 -0.000010116 -0.000000082 -0.000007045 19 1 0.000002272 0.000009625 0.000005947 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048923 RMS 0.000014734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000137290 RMS 0.000026484 Search for a saddle point. Step number 6 out of a maximum of 96 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 --- -0.12347 0.00602 0.00759 0.00880 0.01099 Eigenvalues --- 0.01651 0.01773 0.02098 0.02281 0.02319 Eigenvalues --- 0.02664 0.02785 0.03036 0.03225 0.04198 Eigenvalues --- 0.05179 0.06617 0.07242 0.07903 0.08981 Eigenvalues --- 0.10191 0.10287 0.10773 0.10946 0.11170 Eigenvalues --- 0.11237 0.14273 0.14862 0.15001 0.16552 Eigenvalues --- 0.19586 0.20993 0.25830 0.26273 0.26296 Eigenvalues --- 0.26826 0.27428 0.27525 0.27962 0.28078 Eigenvalues --- 0.29788 0.40549 0.41552 0.42954 0.45997 Eigenvalues --- 0.50289 0.60544 0.63668 0.66362 0.70381 Eigenvalues --- 0.80490 Eigenvectors required to have negative eigenvalues: R14 D27 R18 A28 D29 1 0.66638 0.24383 -0.24299 0.20951 0.20551 D21 D22 R9 A22 D18 1 -0.19107 -0.18327 -0.17745 -0.17369 -0.14643 RFO step: Lambda0=1.638395102D-07 Lambda=-1.32687770D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00043637 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55794 0.00000 0.00000 -0.00004 -0.00004 2.55790 R2 2.73747 0.00001 0.00000 0.00005 0.00005 2.73752 R3 2.05567 0.00000 0.00000 0.00000 0.00000 2.05568 R4 2.75827 -0.00001 0.00000 0.00007 0.00007 2.75834 R5 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R6 2.75948 -0.00003 0.00000 0.00011 0.00011 2.75959 R7 2.58617 -0.00002 0.00000 -0.00016 -0.00016 2.58601 R8 2.76005 0.00000 0.00000 0.00004 0.00004 2.76009 R9 2.59718 -0.00001 0.00000 -0.00012 -0.00012 2.59706 R10 2.55878 0.00000 0.00000 -0.00003 -0.00003 2.55874 R11 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R12 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R13 2.04712 0.00000 0.00000 -0.00002 -0.00002 2.04710 R14 3.97229 -0.00007 0.00000 0.00110 0.00110 3.97339 R15 2.04950 0.00000 0.00000 -0.00002 -0.00002 2.04948 R16 2.04796 -0.00001 0.00000 -0.00002 -0.00002 2.04794 R17 2.04604 -0.00001 0.00000 -0.00002 -0.00002 2.04602 R18 2.74376 0.00000 0.00000 -0.00018 -0.00018 2.74358 R19 2.69457 -0.00001 0.00000 -0.00005 -0.00005 2.69452 A1 2.09824 0.00000 0.00000 0.00002 0.00002 2.09827 A2 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A3 2.05760 0.00000 0.00000 -0.00003 -0.00003 2.05757 A4 2.12376 -0.00001 0.00000 0.00000 0.00000 2.12376 A5 2.11794 0.00000 0.00000 0.00002 0.00002 2.11796 A6 2.04143 0.00001 0.00000 -0.00002 -0.00002 2.04141 A7 2.06092 0.00001 0.00000 -0.00004 -0.00004 2.06087 A8 2.10320 0.00004 0.00000 -0.00003 -0.00003 2.10317 A9 2.11237 -0.00005 0.00000 0.00007 0.00007 2.11243 A10 2.05205 0.00001 0.00000 0.00001 0.00001 2.05206 A11 2.12213 -0.00004 0.00000 -0.00006 -0.00006 2.12207 A12 2.10219 0.00003 0.00000 0.00005 0.00005 2.10224 A13 2.12233 -0.00001 0.00000 0.00000 0.00000 2.12232 A14 2.04273 0.00001 0.00000 -0.00002 -0.00002 2.04272 A15 2.11812 0.00000 0.00000 0.00002 0.00002 2.11815 A16 2.10861 0.00000 0.00000 0.00001 0.00001 2.10862 A17 2.05361 0.00000 0.00000 -0.00002 -0.00002 2.05360 A18 2.12095 0.00000 0.00000 0.00001 0.00001 2.12096 A19 2.13289 0.00000 0.00000 0.00006 0.00006 2.13295 A20 1.70431 -0.00008 0.00000 -0.00008 -0.00008 1.70424 A21 2.16415 -0.00001 0.00000 -0.00003 -0.00003 2.16412 A22 1.74783 0.00008 0.00000 0.00006 0.00006 1.74789 A23 1.97861 0.00000 0.00000 0.00000 0.00000 1.97860 A24 1.36516 0.00000 0.00000 -0.00022 -0.00022 1.36494 A25 2.14309 0.00000 0.00000 0.00008 0.00008 2.14317 A26 2.11779 0.00000 0.00000 0.00004 0.00004 2.11784 A27 1.96302 0.00000 0.00000 -0.00003 -0.00003 1.96300 A28 2.11847 -0.00014 0.00000 -0.00016 -0.00016 2.11831 A29 2.27702 0.00000 0.00000 0.00011 0.00011 2.27713 D1 0.02356 0.00000 0.00000 -0.00011 -0.00011 0.02345 D2 -3.12931 0.00000 0.00000 -0.00003 -0.00003 -3.12933 D3 -3.12572 0.00000 0.00000 -0.00014 -0.00014 -3.12586 D4 0.00460 0.00000 0.00000 -0.00005 -0.00005 0.00455 D5 0.00133 0.00001 0.00000 0.00024 0.00024 0.00157 D6 3.13763 0.00000 0.00000 0.00030 0.00030 3.13794 D7 -3.13288 0.00001 0.00000 0.00026 0.00026 -3.13262 D8 0.00342 0.00000 0.00000 0.00033 0.00033 0.00375 D9 -0.03396 -0.00001 0.00000 -0.00029 -0.00029 -0.03425 D10 -3.05266 0.00000 0.00000 -0.00026 -0.00026 -3.05293 D11 3.11843 -0.00001 0.00000 -0.00038 -0.00038 3.11806 D12 0.09973 0.00001 0.00000 -0.00035 -0.00035 0.09938 D13 0.01990 0.00002 0.00000 0.00057 0.00057 0.02047 D14 -2.99695 0.00003 0.00000 0.00058 0.00058 -2.99637 D15 3.03793 0.00001 0.00000 0.00053 0.00053 3.03846 D16 0.02107 0.00002 0.00000 0.00055 0.00055 0.02162 D17 0.10966 0.00002 0.00000 -0.00034 -0.00034 0.10932 D18 1.97951 0.00006 0.00000 -0.00031 -0.00031 1.97920 D19 -2.89146 0.00000 0.00000 -0.00062 -0.00062 -2.89208 D20 -2.90538 0.00003 0.00000 -0.00031 -0.00031 -2.90569 D21 -1.03554 0.00007 0.00000 -0.00027 -0.00027 -1.03581 D22 0.37668 0.00002 0.00000 -0.00059 -0.00059 0.37610 D23 0.00357 -0.00001 0.00000 -0.00047 -0.00047 0.00311 D24 -3.13940 0.00000 0.00000 -0.00055 -0.00055 -3.13994 D25 3.02193 -0.00003 0.00000 -0.00049 -0.00049 3.02144 D26 -0.12105 -0.00002 0.00000 -0.00057 -0.00057 -0.12162 D27 -0.47150 -0.00001 0.00000 0.00004 0.00004 -0.47146 D28 3.06067 -0.00001 0.00000 -0.00027 -0.00027 3.06040 D29 2.79837 0.00001 0.00000 0.00006 0.00006 2.79842 D30 0.04735 0.00000 0.00000 -0.00025 -0.00025 0.04710 D31 -0.01487 0.00000 0.00000 0.00007 0.00007 -0.01481 D32 3.13221 0.00000 0.00000 0.00000 0.00000 3.13221 D33 3.12816 -0.00001 0.00000 0.00015 0.00015 3.12831 D34 -0.00794 0.00000 0.00000 0.00008 0.00008 -0.00786 D35 0.69804 0.00001 0.00000 -0.00018 -0.00018 0.69786 D36 2.87572 0.00001 0.00000 -0.00012 -0.00012 2.87560 D37 -1.45308 0.00000 0.00000 -0.00016 -0.00016 -1.45323 D38 -1.78218 0.00001 0.00000 0.00012 0.00012 -1.78207 Item Value Threshold Converged? Maximum Force 0.000137 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.001554 0.001800 YES RMS Displacement 0.000436 0.001200 YES Predicted change in Energy= 1.557586D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3536 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4596 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0904 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3685 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4606 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3744 -DE/DX = 0.0 ! ! R10 R(5,6) 1.354 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0896 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0901 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0833 -DE/DX = 0.0 ! ! R14 R(10,15) 2.102 -DE/DX = -0.0001 ! ! R15 R(10,18) 1.0845 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0837 -DE/DX = 0.0 ! ! R17 R(11,19) 1.0827 -DE/DX = 0.0 ! ! R18 R(15,17) 1.4519 -DE/DX = 0.0 ! ! R19 R(16,17) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2206 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.8863 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.8917 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6825 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3491 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.9654 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.0818 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.5042 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.0299 -DE/DX = -0.0001 ! ! A10 A(3,4,5) 117.5738 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.5888 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4467 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6003 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.0401 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3596 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.8144 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.6635 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.5214 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.2056 -DE/DX = 0.0 ! ! A20 A(3,10,15) 97.6499 -DE/DX = -0.0001 ! ! A21 A(3,10,18) 123.9967 -DE/DX = 0.0 ! ! A22 A(7,10,15) 100.1435 -DE/DX = 0.0001 ! ! A23 A(7,10,18) 113.3658 -DE/DX = 0.0 ! ! A24 A(15,10,18) 78.2181 -DE/DX = 0.0 ! ! A25 A(4,11,14) 122.7903 -DE/DX = 0.0 ! ! A26 A(4,11,19) 121.3406 -DE/DX = 0.0 ! ! A27 A(14,11,19) 112.4728 -DE/DX = 0.0 ! ! A28 A(10,15,17) 121.3794 -DE/DX = -0.0001 ! ! A29 A(15,17,16) 130.4638 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.3498 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.2961 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.0903 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.2637 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0762 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.7731 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.501 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.196 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -1.9459 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -174.9047 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 178.6731 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 5.7142 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 1.1404 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -171.7128 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 174.0605 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 1.2073 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 6.2833 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) 113.4174 -DE/DX = 0.0001 ! ! D19 D(2,3,10,18) -165.6683 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -166.4659 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) -59.3319 -DE/DX = 0.0001 ! ! D22 D(4,3,10,18) 21.5825 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.2048 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.8742 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 173.1436 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -6.9354 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -27.0149 -DE/DX = 0.0 ! ! D28 D(3,4,11,19) 175.3634 -DE/DX = 0.0 ! ! D29 D(5,4,11,14) 160.3346 -DE/DX = 0.0 ! ! D30 D(5,4,11,19) 2.7129 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -0.8522 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 179.4626 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.2302 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.455 -DE/DX = 0.0 ! ! D35 D(3,10,15,17) 39.9947 -DE/DX = 0.0 ! ! D36 D(7,10,15,17) 164.7668 -DE/DX = 0.0 ! ! D37 D(18,10,15,17) -83.2552 -DE/DX = 0.0 ! ! D38 D(10,15,17,16) -102.1116 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.754226 0.280239 0.796149 2 6 0 -1.872159 1.254986 0.473560 3 6 0 -0.724858 0.995346 -0.390589 4 6 0 -0.521797 -0.368101 -0.872385 5 6 0 -1.499377 -1.378045 -0.475431 6 6 0 -2.560519 -1.069450 0.306992 7 1 0 0.189590 2.920024 -0.097224 8 1 0 -3.618381 0.473386 1.428029 9 1 0 -1.993870 2.274411 0.840807 10 6 0 0.208454 1.970154 -0.617707 11 6 0 0.618987 -0.730594 -1.547737 12 1 0 -1.338307 -2.392836 -0.838044 13 1 0 -3.294101 -1.822464 0.595394 14 1 0 1.207316 -0.027531 -2.125708 15 8 0 1.823190 1.044642 0.359349 16 8 0 1.776446 -1.441431 1.162910 17 16 0 2.055889 -0.384179 0.247850 18 1 0 0.950208 1.927257 -1.407775 19 1 0 0.799053 -1.757974 -1.838162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353602 0.000000 3 C 2.457246 1.459611 0.000000 4 C 2.861484 2.503888 1.460256 0.000000 5 C 2.437513 2.823545 2.498012 1.460555 0.000000 6 C 1.448605 2.429936 2.849501 2.457480 1.354046 7 H 4.053719 2.710896 2.150968 3.452349 4.633470 8 H 1.087815 2.138037 3.457208 3.948270 3.397225 9 H 2.134680 1.090372 2.182369 3.476334 3.913750 10 C 3.692191 2.455866 1.368541 2.462837 3.761299 11 C 4.230148 3.772794 2.474627 1.374369 2.460996 12 H 3.438131 3.913044 3.472220 2.183442 1.089602 13 H 2.180166 3.392264 3.938682 3.457631 2.136635 14 H 4.932117 4.228972 2.791095 2.162553 3.445792 15 O 4.661314 3.703093 2.656574 3.001996 4.195918 16 O 4.860622 4.588920 3.822010 3.252135 3.663222 17 S 4.886644 4.262320 3.169108 2.810632 3.761758 18 H 4.614410 3.457908 2.170017 2.778869 4.218383 19 H 4.870287 4.642990 3.463891 2.146885 2.698919 6 7 8 9 10 6 C 0.000000 7 H 4.862345 0.000000 8 H 2.180857 4.776304 0.000000 9 H 3.433287 2.462563 2.495507 0.000000 10 C 4.214437 1.083287 4.590209 2.658960 0.000000 11 C 3.696499 3.951630 5.316017 4.643514 2.885746 12 H 2.134540 5.577613 4.306862 5.003149 4.634296 13 H 1.090113 5.925117 2.463608 4.305253 5.303155 14 H 4.604368 3.720025 6.013926 4.934241 2.694909 15 O 4.867139 2.528668 5.574864 4.039070 2.102043 16 O 4.436241 4.809193 5.730704 5.303444 4.155492 17 S 4.667368 3.810499 5.858803 4.880599 3.115299 18 H 4.924011 1.811538 5.570236 3.720784 1.084549 19 H 4.045056 5.028516 5.929645 5.589045 3.967021 11 12 13 14 15 11 C 0.000000 12 H 2.664153 0.000000 13 H 4.593196 2.491024 0.000000 14 H 1.083733 3.705798 5.557781 0.000000 15 O 2.870287 4.821314 5.870492 2.775673 0.000000 16 O 3.031932 3.822391 5.116415 3.624642 2.613132 17 S 2.325689 4.090775 5.550842 2.545791 1.451933 18 H 2.682064 4.921900 6.007266 2.098268 2.159591 19 H 1.082719 2.443684 4.762380 1.801053 3.705747 16 17 18 19 16 O 0.000000 17 S 1.425905 0.000000 18 H 4.317308 3.050633 0.000000 19 H 3.172054 2.796140 3.713355 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.778902 0.148955 -0.766449 2 6 0 1.936131 1.173590 -0.497940 3 6 0 0.762775 0.998400 0.352360 4 6 0 0.489535 -0.335308 0.880481 5 6 0 1.427462 -1.402165 0.540879 6 6 0 2.515494 -1.171155 -0.231301 7 1 0 -0.058194 2.949310 -0.030557 8 1 0 3.662227 0.279222 -1.387826 9 1 0 2.110476 2.171854 -0.900414 10 6 0 -0.129446 2.021741 0.524466 11 6 0 -0.678540 -0.620656 1.546114 12 1 0 1.214098 -2.394227 0.937770 13 1 0 3.219367 -1.966524 -0.476855 14 1 0 -1.244845 0.129412 2.085719 15 8 0 -1.766414 1.132492 -0.449268 16 8 0 -1.817623 -1.382003 -1.158596 17 16 0 -2.065499 -0.279265 -0.289268 18 1 0 -0.886588 2.042043 1.300720 19 1 0 -0.910138 -1.627189 1.870973 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6577292 0.8108084 0.6888709 ********************************************************************** 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 -- -1.16684 -1.09743 -1.08150 -1.01588 -0.98975 Alpha occ. eigenvalues -- -0.90292 -0.84633 -0.77304 -0.74643 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59126 -0.56413 -0.54225 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51714 -0.51030 -0.49622 Alpha occ. eigenvalues -- -0.47865 -0.45413 -0.43963 -0.43349 -0.42442 Alpha occ. eigenvalues -- -0.39985 -0.37823 -0.34187 -0.31060 Alpha virt. eigenvalues -- -0.03546 -0.00815 0.02266 0.03183 0.04514 Alpha virt. eigenvalues -- 0.09321 0.10417 0.14094 0.14312 0.15868 Alpha virt. eigenvalues -- 0.16930 0.18168 0.18729 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20816 0.21281 0.21434 0.21469 0.22319 Alpha virt. eigenvalues -- 0.22499 0.22677 0.23313 0.28451 0.29395 Alpha virt. eigenvalues -- 0.30000 0.30515 0.33592 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.209129 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.079182 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.142172 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.808354 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.243066 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.058254 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.852594 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846395 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856501 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.101080 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.529753 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838208 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.857459 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.826690 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.645469 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.621937 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.808457 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848902 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.826397 Mulliken charges: 1 1 C -0.209129 2 C -0.079182 3 C -0.142172 4 C 0.191646 5 C -0.243066 6 C -0.058254 7 H 0.147406 8 H 0.153605 9 H 0.143499 10 C -0.101080 11 C -0.529753 12 H 0.161792 13 H 0.142541 14 H 0.173310 15 O -0.645469 16 O -0.621937 17 S 1.191543 18 H 0.151098 19 H 0.173603 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.055524 2 C 0.064317 3 C -0.142172 4 C 0.191646 5 C -0.081274 6 C 0.084287 10 C 0.197424 11 C -0.182840 15 O -0.645469 16 O -0.621937 17 S 1.191543 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4332 Y= 1.4000 Z= 2.4966 Tot= 2.8949 N-N= 3.410685950508D+02 E-N=-6.107175847754D+02 KE=-3.438853446758D+01 1|1| IMPERIAL COLLEGE-CHWS-270|FTS|RPM6|ZDO|C8H8O2S1|DR1615|01-Dec-201 7|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,-2.7542259037,0.2802385352,0.7 961488592|C,-1.8721591282,1.2549860007,0.473559654|C,-0.7248579011,0.9 953456751,-0.3905886668|C,-0.521797069,-0.3681012135,-0.8723849616|C,- 1.4993768463,-1.3780452846,-0.4754312407|C,-2.5605194011,-1.0694502105 ,0.3069920587|H,0.1895904658,2.9200236956,-0.0972244562|H,-3.618380651 2,0.473385967,1.4280293493|H,-1.9938702176,2.2744109268,0.8408067394|C ,0.2084538692,1.9701540631,-0.6177074791|C,0.6189869374,-0.7305937869, -1.5477374521|H,-1.3383066016,-2.3928364811,-0.8380439387|H,-3.2941006 692,-1.8224635453,0.5953939433|H,1.2073157452,-0.0275312429,-2.1257076 735|O,1.8231903523,1.0446421227,0.3593485878|O,1.7764459656,-1.4414313 099,1.1629102125|S,2.0558892495,-0.3841786097,0.2478504396|H,0.9502083 536,1.9272566136,-1.4077753151|H,0.7990534504,-1.7579739154,-1.8381616 596||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0054083|RMSD=4.932e-009| RMSF=1.473e-005|Dipole=-0.1651843,0.5209822,-0.9992573|PG=C01 [X(C8H8O 2S1)]||@ A CHEMICAL PHYSICIST MAKES PRECISE MEASUREMENTS ON IMPURE COMPOUNDS. A THEORETICAL PHYSICAL CHEMIST MAKES IMPRECISE MEASUREMENTS ON PURE COMPOUNDS. AN EXPERIMENTAL PHYSICAL CHEMIST MAKES IMPRECISE MEASUREMENTS ON IMPURE COMPOUNDS. Job cpu time: 0 days 0 hours 1 minutes 59.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 01 09:50:07 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\exo_da_opt_TS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.7542259037,0.2802385352,0.7961488592 C,0,-1.8721591282,1.2549860007,0.473559654 C,0,-0.7248579011,0.9953456751,-0.3905886668 C,0,-0.521797069,-0.3681012135,-0.8723849616 C,0,-1.4993768463,-1.3780452846,-0.4754312407 C,0,-2.5605194011,-1.0694502105,0.3069920587 H,0,0.1895904658,2.9200236956,-0.0972244562 H,0,-3.6183806512,0.473385967,1.4280293493 H,0,-1.9938702176,2.2744109268,0.8408067394 C,0,0.2084538692,1.9701540631,-0.6177074791 C,0,0.6189869374,-0.7305937869,-1.5477374521 H,0,-1.3383066016,-2.3928364811,-0.8380439387 H,0,-3.2941006692,-1.8224635453,0.5953939433 H,0,1.2073157452,-0.0275312429,-2.1257076735 O,0,1.8231903523,1.0446421227,0.3593485878 O,0,1.7764459656,-1.4414313099,1.1629102125 S,0,2.0558892495,-0.3841786097,0.2478504396 H,0,0.9502083536,1.9272566136,-1.4077753151 H,0,0.7990534504,-1.7579739154,-1.8381616596 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3536 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4486 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0878 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4596 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0904 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4603 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3685 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4606 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3744 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.354 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0896 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0901 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0833 calculate D2E/DX2 analytically ! ! R14 R(10,15) 2.102 calculate D2E/DX2 analytically ! ! R15 R(10,18) 1.0845 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0837 calculate D2E/DX2 analytically ! ! R17 R(11,19) 1.0827 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.4519 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.4259 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.2206 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.8863 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.8917 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6825 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3491 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.9654 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.0818 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.5042 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.0299 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.5738 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.5888 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4467 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6003 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.0401 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3596 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.8144 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.6635 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.5214 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 122.2056 calculate D2E/DX2 analytically ! ! A20 A(3,10,15) 97.6499 calculate D2E/DX2 analytically ! ! A21 A(3,10,18) 123.9967 calculate D2E/DX2 analytically ! ! A22 A(7,10,15) 100.1435 calculate D2E/DX2 analytically ! ! A23 A(7,10,18) 113.3658 calculate D2E/DX2 analytically ! ! A24 A(15,10,18) 78.2181 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 122.7903 calculate D2E/DX2 analytically ! ! A26 A(4,11,19) 121.3406 calculate D2E/DX2 analytically ! ! A27 A(14,11,19) 112.4728 calculate D2E/DX2 analytically ! ! A28 A(10,15,17) 121.3794 calculate D2E/DX2 analytically ! ! A29 A(15,17,16) 130.4638 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.3498 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.2961 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.0903 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.2637 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0762 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.7731 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.501 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.196 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -1.9459 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -174.9047 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 178.6731 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 5.7142 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 1.1404 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -171.7128 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 174.0605 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 1.2073 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 6.2833 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) 113.4174 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,18) -165.6683 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -166.4659 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,15) -59.3319 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,18) 21.5825 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.2048 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -179.8742 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 173.1436 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) -6.9354 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -27.0149 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,19) 175.3634 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,14) 160.3346 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,19) 2.7129 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -0.8522 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 179.4626 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.2302 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.455 calculate D2E/DX2 analytically ! ! D35 D(3,10,15,17) 39.9947 calculate D2E/DX2 analytically ! ! D36 D(7,10,15,17) 164.7668 calculate D2E/DX2 analytically ! ! D37 D(18,10,15,17) -83.2552 calculate D2E/DX2 analytically ! ! D38 D(10,15,17,16) -102.1116 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.754226 0.280239 0.796149 2 6 0 -1.872159 1.254986 0.473560 3 6 0 -0.724858 0.995346 -0.390589 4 6 0 -0.521797 -0.368101 -0.872385 5 6 0 -1.499377 -1.378045 -0.475431 6 6 0 -2.560519 -1.069450 0.306992 7 1 0 0.189590 2.920024 -0.097224 8 1 0 -3.618381 0.473386 1.428029 9 1 0 -1.993870 2.274411 0.840807 10 6 0 0.208454 1.970154 -0.617707 11 6 0 0.618987 -0.730594 -1.547737 12 1 0 -1.338307 -2.392836 -0.838044 13 1 0 -3.294101 -1.822464 0.595394 14 1 0 1.207316 -0.027531 -2.125708 15 8 0 1.823190 1.044642 0.359349 16 8 0 1.776446 -1.441431 1.162910 17 16 0 2.055889 -0.384179 0.247850 18 1 0 0.950208 1.927257 -1.407775 19 1 0 0.799053 -1.757974 -1.838162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353602 0.000000 3 C 2.457246 1.459611 0.000000 4 C 2.861484 2.503888 1.460256 0.000000 5 C 2.437513 2.823545 2.498012 1.460555 0.000000 6 C 1.448605 2.429936 2.849501 2.457480 1.354046 7 H 4.053719 2.710896 2.150968 3.452349 4.633470 8 H 1.087815 2.138037 3.457208 3.948270 3.397225 9 H 2.134680 1.090372 2.182369 3.476334 3.913750 10 C 3.692191 2.455866 1.368541 2.462837 3.761299 11 C 4.230148 3.772794 2.474627 1.374369 2.460996 12 H 3.438131 3.913044 3.472220 2.183442 1.089602 13 H 2.180166 3.392264 3.938682 3.457631 2.136635 14 H 4.932117 4.228972 2.791095 2.162553 3.445792 15 O 4.661314 3.703093 2.656574 3.001996 4.195918 16 O 4.860622 4.588920 3.822010 3.252135 3.663222 17 S 4.886644 4.262320 3.169108 2.810632 3.761758 18 H 4.614410 3.457908 2.170017 2.778869 4.218383 19 H 4.870287 4.642990 3.463891 2.146885 2.698919 6 7 8 9 10 6 C 0.000000 7 H 4.862345 0.000000 8 H 2.180857 4.776304 0.000000 9 H 3.433287 2.462563 2.495507 0.000000 10 C 4.214437 1.083287 4.590209 2.658960 0.000000 11 C 3.696499 3.951630 5.316017 4.643514 2.885746 12 H 2.134540 5.577613 4.306862 5.003149 4.634296 13 H 1.090113 5.925117 2.463608 4.305253 5.303155 14 H 4.604368 3.720025 6.013926 4.934241 2.694909 15 O 4.867139 2.528668 5.574864 4.039070 2.102043 16 O 4.436241 4.809193 5.730704 5.303444 4.155492 17 S 4.667368 3.810499 5.858803 4.880599 3.115299 18 H 4.924011 1.811538 5.570236 3.720784 1.084549 19 H 4.045056 5.028516 5.929645 5.589045 3.967021 11 12 13 14 15 11 C 0.000000 12 H 2.664153 0.000000 13 H 4.593196 2.491024 0.000000 14 H 1.083733 3.705798 5.557781 0.000000 15 O 2.870287 4.821314 5.870492 2.775673 0.000000 16 O 3.031932 3.822391 5.116415 3.624642 2.613132 17 S 2.325689 4.090775 5.550842 2.545791 1.451933 18 H 2.682064 4.921900 6.007266 2.098268 2.159591 19 H 1.082719 2.443684 4.762380 1.801053 3.705747 16 17 18 19 16 O 0.000000 17 S 1.425905 0.000000 18 H 4.317308 3.050633 0.000000 19 H 3.172054 2.796140 3.713355 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.778902 0.148955 -0.766449 2 6 0 1.936131 1.173590 -0.497940 3 6 0 0.762775 0.998400 0.352360 4 6 0 0.489535 -0.335308 0.880481 5 6 0 1.427462 -1.402165 0.540879 6 6 0 2.515494 -1.171155 -0.231301 7 1 0 -0.058194 2.949310 -0.030557 8 1 0 3.662227 0.279222 -1.387826 9 1 0 2.110476 2.171854 -0.900414 10 6 0 -0.129446 2.021741 0.524466 11 6 0 -0.678540 -0.620656 1.546114 12 1 0 1.214098 -2.394227 0.937770 13 1 0 3.219367 -1.966524 -0.476855 14 1 0 -1.244845 0.129412 2.085719 15 8 0 -1.766414 1.132492 -0.449268 16 8 0 -1.817623 -1.382003 -1.158596 17 16 0 -2.065499 -0.279265 -0.289268 18 1 0 -0.886588 2.042043 1.300720 19 1 0 -0.910138 -1.627189 1.870973 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6577292 0.8108084 0.6888709 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0685950508 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\exo_da_opt_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540827722972E-02 A.U. after 2 cycles NFock= 1 Conv=0.50D-09 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.02D-01 Max=4.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.74D-02 Max=8.73D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.71D-02 Max=2.46D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.80D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.34D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.81D-04 Max=3.16D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=9.91D-05 Max=9.22D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=3.75D-05 Max=3.27D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.27D-06 Max=1.00D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=2.41D-06 Max=2.62D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=6.33D-07 Max=5.58D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.27D-07 Max=9.93D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.44D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.31D-09 Max=4.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 106.49 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 -- -1.16684 -1.09743 -1.08150 -1.01588 -0.98975 Alpha occ. eigenvalues -- -0.90292 -0.84633 -0.77304 -0.74643 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59126 -0.56413 -0.54225 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51714 -0.51030 -0.49622 Alpha occ. eigenvalues -- -0.47865 -0.45413 -0.43963 -0.43349 -0.42442 Alpha occ. eigenvalues -- -0.39985 -0.37823 -0.34187 -0.31060 Alpha virt. eigenvalues -- -0.03546 -0.00815 0.02266 0.03183 0.04514 Alpha virt. eigenvalues -- 0.09321 0.10417 0.14094 0.14312 0.15868 Alpha virt. eigenvalues -- 0.16930 0.18168 0.18729 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20816 0.21281 0.21434 0.21469 0.22319 Alpha virt. eigenvalues -- 0.22499 0.22677 0.23313 0.28451 0.29395 Alpha virt. eigenvalues -- 0.30000 0.30515 0.33592 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.209129 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.079182 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.142172 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.808354 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.243066 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.058254 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.852594 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846395 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856501 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.101080 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.529753 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838208 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.857459 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.826690 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.645469 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.621937 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.808457 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848902 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.826397 Mulliken charges: 1 1 C -0.209129 2 C -0.079182 3 C -0.142172 4 C 0.191646 5 C -0.243066 6 C -0.058254 7 H 0.147406 8 H 0.153605 9 H 0.143499 10 C -0.101080 11 C -0.529753 12 H 0.161792 13 H 0.142541 14 H 0.173310 15 O -0.645469 16 O -0.621937 17 S 1.191543 18 H 0.151098 19 H 0.173603 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.055524 2 C 0.064317 3 C -0.142172 4 C 0.191646 5 C -0.081274 6 C 0.084287 10 C 0.197424 11 C -0.182840 15 O -0.645469 16 O -0.621937 17 S 1.191543 APT charges: 1 1 C -0.389124 2 C 0.002521 3 C -0.389862 4 C 0.422034 5 C -0.377395 6 C 0.092380 7 H 0.187593 8 H 0.194651 9 H 0.161244 10 C 0.036273 11 C -0.820460 12 H 0.181019 13 H 0.172860 14 H 0.186390 15 O -0.518985 16 O -0.584996 17 S 1.084150 18 H 0.133560 19 H 0.226138 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.194473 2 C 0.163764 3 C -0.389862 4 C 0.422034 5 C -0.196376 6 C 0.265240 10 C 0.357426 11 C -0.407932 15 O -0.518985 16 O -0.584996 17 S 1.084150 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4332 Y= 1.4000 Z= 2.4966 Tot= 2.8949 N-N= 3.410685950508D+02 E-N=-6.107175847807D+02 KE=-3.438853446779D+01 Exact polarizability: 132.320 -0.493 127.155 -18.865 -2.745 60.002 Approx polarizability: 99.535 -5.231 124.289 -18.994 1.576 50.918 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -334.8875 -0.6412 -0.2522 -0.0086 1.9503 2.0504 Low frequencies --- 3.2169 63.5568 84.2103 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 42.2680945 16.0487913 44.7083984 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -334.8875 63.5568 84.2103 Red. masses -- 7.0704 7.4410 5.2877 Frc consts -- 0.4672 0.0177 0.0221 IR Inten -- 32.7852 1.6178 0.0351 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.21 0.11 0.18 0.06 -0.01 -0.01 2 6 0.05 0.01 -0.01 0.16 0.08 0.15 -0.06 -0.07 -0.16 3 6 0.03 0.07 0.04 0.06 0.01 -0.02 -0.01 -0.06 -0.08 4 6 0.00 0.00 0.06 0.03 -0.02 -0.10 0.06 -0.05 -0.01 5 6 0.01 -0.02 -0.02 0.03 -0.01 -0.15 0.20 0.02 0.17 6 6 -0.01 -0.02 -0.01 0.12 0.06 0.00 0.22 0.04 0.20 7 1 0.44 0.26 0.40 0.04 0.00 -0.04 -0.04 -0.06 -0.05 8 1 0.00 -0.04 -0.04 0.30 0.18 0.32 0.03 -0.01 -0.04 9 1 0.05 0.00 -0.02 0.21 0.12 0.26 -0.18 -0.11 -0.32 10 6 0.32 0.17 0.22 0.01 -0.02 -0.07 0.01 -0.06 -0.03 11 6 0.22 0.01 0.26 0.03 -0.04 -0.10 0.05 -0.08 -0.05 12 1 0.00 -0.02 -0.02 -0.04 -0.05 -0.29 0.30 0.05 0.31 13 1 0.00 -0.01 -0.02 0.13 0.07 -0.01 0.34 0.10 0.38 14 1 -0.03 0.04 -0.06 0.07 -0.06 -0.03 -0.01 -0.10 -0.09 15 8 -0.30 -0.10 -0.15 0.08 -0.04 -0.14 -0.11 0.04 0.13 16 8 -0.03 -0.05 -0.02 -0.42 -0.14 0.16 -0.17 0.14 -0.16 17 16 -0.09 -0.01 -0.13 -0.10 0.02 0.04 -0.08 0.02 0.00 18 1 -0.05 0.00 -0.15 -0.04 -0.05 -0.12 0.09 -0.04 0.05 19 1 0.15 0.02 0.25 0.03 -0.06 -0.15 0.08 -0.09 -0.04 4 5 6 A A A Frequencies -- 115.2988 176.9280 224.1110 Red. masses -- 6.5617 8.9175 4.8704 Frc consts -- 0.0514 0.1645 0.1441 IR Inten -- 2.6520 1.3548 19.3463 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 0.02 -0.17 -0.03 -0.04 -0.02 0.02 0.03 0.06 2 6 -0.16 0.01 -0.05 0.11 0.05 0.09 -0.02 -0.01 0.08 3 6 -0.03 -0.01 0.13 0.08 0.11 0.06 -0.07 -0.07 -0.01 4 6 0.03 -0.02 0.13 0.03 0.15 0.10 0.07 -0.05 0.12 5 6 0.10 0.03 0.15 -0.06 0.08 0.07 0.03 -0.06 -0.03 6 6 -0.02 0.04 -0.02 -0.14 -0.03 -0.08 -0.02 -0.03 -0.09 7 1 -0.06 0.00 0.23 0.01 0.03 -0.22 -0.27 -0.22 -0.34 8 1 -0.32 0.01 -0.36 -0.04 -0.10 -0.05 0.08 0.10 0.16 9 1 -0.25 0.00 -0.11 0.24 0.07 0.18 0.00 0.03 0.16 10 6 -0.04 -0.03 0.19 0.03 0.11 -0.09 -0.20 -0.15 -0.20 11 6 0.02 -0.08 0.06 0.01 0.16 0.08 0.20 -0.03 0.31 12 1 0.25 0.06 0.29 -0.09 0.10 0.12 0.03 -0.08 -0.09 13 1 0.01 0.08 -0.03 -0.27 -0.11 -0.19 -0.08 -0.03 -0.24 14 1 -0.08 -0.12 0.01 -0.01 0.20 0.00 0.14 -0.01 0.19 15 8 0.28 0.01 -0.18 0.10 -0.16 0.18 -0.05 0.06 -0.11 16 8 -0.21 -0.10 0.04 -0.30 0.05 -0.38 -0.01 0.11 -0.06 17 16 0.08 0.07 -0.10 0.10 -0.18 0.03 0.02 0.06 -0.01 18 1 -0.02 -0.08 0.20 0.03 0.19 -0.09 -0.15 -0.06 -0.15 19 1 0.02 -0.10 0.00 0.04 0.19 0.19 0.21 -0.01 0.37 7 8 9 A A A Frequencies -- 242.8066 295.2308 304.9171 Red. masses -- 3.9098 14.1691 9.0783 Frc consts -- 0.1358 0.7276 0.4973 IR Inten -- 0.1968 60.6300 70.5894 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.13 0.02 -0.04 0.03 0.07 0.04 0.02 2 6 0.14 0.04 0.16 0.05 -0.01 0.05 0.01 0.01 -0.07 3 6 0.10 0.02 0.11 -0.01 0.01 -0.04 0.06 -0.02 -0.03 4 6 0.09 0.02 0.09 0.04 0.04 0.02 0.04 0.02 0.04 5 6 0.15 0.05 0.16 0.02 0.00 0.04 -0.01 0.01 -0.05 6 6 -0.03 -0.03 -0.12 -0.04 -0.06 -0.06 0.01 0.03 -0.02 7 1 -0.04 -0.09 -0.18 -0.20 -0.09 -0.21 -0.22 -0.11 -0.02 8 1 -0.14 -0.07 -0.27 0.07 -0.02 0.11 0.12 0.04 0.09 9 1 0.27 0.09 0.36 0.15 0.01 0.15 -0.04 0.00 -0.12 10 6 -0.02 -0.04 -0.09 -0.09 -0.02 -0.09 -0.04 -0.09 0.04 11 6 -0.04 -0.04 -0.13 0.03 0.01 -0.03 0.08 0.18 0.16 12 1 0.28 0.10 0.37 0.02 0.03 0.10 -0.06 -0.02 -0.14 13 1 -0.12 -0.07 -0.25 -0.12 -0.09 -0.15 -0.03 0.01 -0.07 14 1 -0.07 -0.08 -0.11 -0.10 0.00 -0.15 0.05 0.33 -0.09 15 8 -0.08 0.01 -0.03 -0.27 0.22 0.48 0.34 -0.09 0.25 16 8 0.06 0.01 0.03 -0.15 -0.34 0.22 0.12 -0.06 0.02 17 16 -0.12 0.01 -0.01 0.21 0.09 -0.32 -0.31 -0.01 -0.18 18 1 -0.07 -0.01 -0.14 0.09 0.07 0.09 0.18 -0.11 0.26 19 1 -0.05 -0.07 -0.24 0.01 0.01 -0.06 0.02 0.27 0.36 10 11 12 A A A Frequencies -- 348.8529 420.3701 434.7870 Red. masses -- 2.7540 2.6381 2.5776 Frc consts -- 0.1975 0.2747 0.2871 IR Inten -- 15.4146 2.7223 9.3165 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.01 0.04 -0.07 0.10 0.08 0.08 0.10 2 6 -0.05 -0.01 0.01 0.03 -0.01 -0.09 -0.06 -0.01 -0.05 3 6 -0.05 0.01 0.03 0.00 0.13 -0.09 -0.09 -0.10 -0.12 4 6 -0.06 0.01 0.04 0.06 0.15 -0.01 -0.03 -0.07 0.03 5 6 -0.03 0.03 -0.01 -0.03 0.06 0.06 0.10 0.02 0.13 6 6 -0.02 0.02 0.01 -0.07 -0.10 -0.03 -0.09 0.01 -0.15 7 1 0.29 0.05 -0.35 -0.32 0.10 0.21 0.21 0.04 0.08 8 1 -0.02 0.04 0.02 0.16 -0.09 0.26 0.29 0.19 0.41 9 1 -0.06 -0.01 -0.01 0.10 -0.07 -0.17 -0.07 0.03 0.02 10 6 0.10 0.17 -0.16 -0.11 0.02 0.09 0.10 0.02 0.02 11 6 0.02 -0.24 0.05 0.11 -0.11 -0.05 -0.08 0.02 -0.02 12 1 -0.03 0.01 -0.04 -0.12 0.10 0.12 0.26 0.04 0.27 13 1 -0.02 0.02 0.02 -0.22 -0.19 -0.15 -0.26 -0.05 -0.46 14 1 -0.12 -0.43 0.14 -0.06 -0.33 0.07 -0.09 0.11 -0.14 15 8 0.09 -0.02 0.07 0.02 -0.01 -0.03 0.01 -0.01 -0.01 16 8 0.03 0.00 0.02 0.01 0.01 0.00 0.00 0.00 0.00 17 16 -0.03 0.01 -0.02 -0.02 0.00 0.01 0.01 0.00 0.01 18 1 0.04 0.44 -0.24 -0.01 -0.21 0.20 0.11 0.07 0.03 19 1 0.17 -0.34 -0.15 0.32 -0.22 -0.22 -0.11 0.07 0.12 13 14 15 A A A Frequencies -- 448.1419 490.1611 558.0501 Red. masses -- 2.8224 4.8937 6.7864 Frc consts -- 0.3340 0.6927 1.2452 IR Inten -- 6.1317 0.6732 1.6916 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.04 0.07 0.16 0.05 -0.14 -0.22 0.12 0.12 2 6 -0.09 -0.05 -0.12 0.17 0.04 -0.10 0.02 0.34 -0.11 3 6 0.11 0.01 0.19 0.15 -0.10 -0.08 0.15 -0.04 -0.07 4 6 0.12 0.03 0.21 -0.16 0.04 0.11 0.14 -0.07 -0.05 5 6 -0.02 -0.01 -0.06 -0.13 0.16 0.02 -0.11 -0.30 0.15 6 6 0.00 0.01 -0.03 -0.11 0.18 0.05 -0.24 0.08 0.14 7 1 -0.07 -0.16 -0.26 -0.12 -0.15 0.09 0.07 -0.11 -0.10 8 1 0.09 0.07 0.10 0.16 -0.12 -0.15 -0.17 -0.14 0.13 9 1 -0.35 -0.14 -0.46 0.10 0.08 -0.02 0.01 0.31 -0.13 10 6 0.03 -0.02 -0.02 0.07 -0.21 0.00 0.12 -0.10 -0.07 11 6 -0.06 0.03 -0.07 -0.13 -0.12 0.13 0.14 -0.03 -0.10 12 1 -0.19 -0.09 -0.37 -0.05 0.11 -0.03 -0.13 -0.30 0.09 13 1 -0.13 -0.04 -0.23 -0.16 0.07 0.18 -0.10 0.23 0.00 14 1 -0.04 0.01 -0.02 -0.27 -0.30 0.23 0.14 -0.03 -0.10 15 8 -0.06 0.01 -0.03 -0.03 0.01 -0.01 0.00 0.00 0.01 16 8 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 0.01 17 16 -0.01 -0.01 0.00 0.02 0.00 0.00 0.00 0.01 0.00 18 1 0.08 0.11 0.02 0.14 -0.40 0.09 0.13 -0.12 -0.07 19 1 -0.17 0.00 -0.23 0.02 -0.21 -0.01 0.11 -0.03 -0.13 16 17 18 A A A Frequencies -- 703.2199 711.1418 747.9191 Red. masses -- 1.1969 2.2472 1.1282 Frc consts -- 0.3487 0.6696 0.3718 IR Inten -- 23.7290 0.1974 5.8503 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.02 -0.02 -0.01 -0.04 -0.01 0.00 -0.01 2 6 0.01 0.00 -0.01 0.02 0.01 0.03 -0.01 -0.01 -0.01 3 6 0.04 0.02 0.06 -0.12 -0.05 -0.17 -0.03 -0.02 -0.04 4 6 -0.02 -0.01 -0.04 0.12 0.04 0.20 0.03 0.01 0.05 5 6 0.01 0.01 0.02 0.00 -0.01 -0.01 -0.01 0.00 -0.01 6 6 -0.01 0.00 -0.01 0.04 0.01 0.05 0.00 0.00 -0.01 7 1 0.36 0.21 0.41 0.18 0.17 0.29 0.15 0.09 0.18 8 1 -0.05 -0.04 -0.10 -0.12 -0.04 -0.18 0.06 0.03 0.10 9 1 -0.17 -0.08 -0.27 0.13 0.06 0.21 0.06 0.03 0.11 10 6 -0.04 -0.04 -0.05 0.00 0.02 0.00 0.00 0.00 -0.01 11 6 0.00 -0.01 0.00 -0.02 -0.01 -0.06 0.01 0.05 0.03 12 1 -0.01 0.00 0.00 -0.32 -0.15 -0.53 0.05 0.02 0.07 13 1 -0.10 -0.04 -0.13 -0.04 -0.02 -0.08 0.06 0.03 0.09 14 1 -0.03 0.01 -0.06 -0.28 -0.02 -0.30 0.35 -0.04 0.49 15 8 0.02 0.00 0.03 0.01 -0.01 0.01 0.01 -0.01 0.01 16 8 0.00 0.01 0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 17 16 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 18 1 -0.46 -0.23 -0.45 -0.09 -0.11 -0.08 -0.12 -0.07 -0.12 19 1 0.06 0.02 0.11 0.10 0.02 0.10 -0.35 -0.08 -0.59 19 20 21 A A A Frequencies -- 812.6042 821.9396 853.9531 Red. masses -- 1.2638 5.8158 2.9221 Frc consts -- 0.4917 2.3149 1.2555 IR Inten -- 41.3763 3.1813 33.2051 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.05 0.28 0.04 -0.20 0.06 0.01 -0.03 2 6 0.04 0.02 0.05 0.02 -0.23 0.06 0.10 0.08 -0.08 3 6 -0.02 -0.01 -0.05 -0.10 0.03 0.05 -0.01 0.14 -0.01 4 6 -0.03 -0.01 -0.05 0.10 -0.05 -0.06 -0.06 -0.10 0.07 5 6 0.03 0.01 0.05 -0.10 -0.17 0.12 0.05 -0.16 0.00 6 6 0.03 0.01 0.04 -0.22 0.26 0.08 0.03 -0.03 -0.01 7 1 -0.09 -0.02 -0.06 -0.02 0.05 -0.05 -0.52 0.13 -0.02 8 1 -0.33 -0.13 -0.48 0.26 -0.07 -0.19 0.06 -0.13 -0.06 9 1 -0.17 -0.07 -0.26 -0.10 -0.16 0.13 0.15 0.03 -0.18 10 6 0.01 0.02 0.01 -0.11 0.11 0.05 -0.07 0.13 -0.01 11 6 0.00 0.00 0.03 0.14 0.00 -0.09 -0.10 -0.07 0.07 12 1 -0.13 -0.05 -0.20 0.01 -0.23 0.00 0.17 -0.18 0.00 13 1 -0.27 -0.12 -0.43 -0.28 0.16 0.11 0.10 0.05 -0.08 14 1 0.20 0.00 0.24 0.30 0.15 -0.12 -0.11 0.12 -0.17 15 8 0.00 0.02 -0.01 0.00 0.01 -0.01 0.00 -0.13 0.02 16 8 0.00 -0.02 -0.01 0.00 -0.01 0.00 -0.01 0.08 0.05 17 16 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 0.03 -0.01 18 1 0.16 0.05 0.15 -0.13 0.29 0.02 -0.12 -0.15 -0.03 19 1 -0.11 -0.02 -0.13 0.04 0.05 -0.02 -0.55 0.02 -0.03 22 23 24 A A A Frequencies -- 893.9048 898.1823 948.7475 Red. masses -- 2.9782 1.9292 1.5128 Frc consts -- 1.4021 0.9170 0.8023 IR Inten -- 61.8286 41.0432 4.0079 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.07 0.05 0.02 0.05 0.05 0.02 0.00 2 6 0.03 0.05 -0.11 0.06 0.03 0.06 0.03 0.04 -0.08 3 6 0.04 0.06 0.05 -0.03 0.00 -0.05 -0.02 -0.01 0.00 4 6 -0.03 -0.04 -0.01 0.04 0.01 0.09 -0.02 0.02 0.00 5 6 0.07 -0.05 0.08 -0.04 -0.08 -0.09 0.01 -0.08 -0.02 6 6 0.04 -0.01 0.02 -0.03 -0.02 -0.07 0.04 -0.02 0.02 7 1 0.08 0.16 0.16 0.01 0.13 0.14 0.32 -0.21 -0.22 8 1 0.26 0.00 0.33 -0.15 -0.08 -0.26 -0.04 -0.12 -0.16 9 1 0.31 0.11 0.19 -0.23 -0.10 -0.41 0.16 0.09 0.12 10 6 -0.05 0.07 0.00 -0.01 0.04 -0.01 -0.07 -0.04 0.09 11 6 -0.08 -0.05 0.05 -0.04 0.00 0.01 -0.03 0.09 0.02 12 1 -0.18 -0.19 -0.41 0.35 0.06 0.46 0.10 -0.03 0.11 13 1 -0.02 -0.02 -0.16 0.26 0.12 0.30 -0.03 -0.02 -0.17 14 1 0.19 0.02 0.25 -0.10 -0.07 0.03 -0.34 -0.27 0.13 15 8 0.01 0.21 -0.03 0.01 0.12 -0.02 0.00 -0.01 0.00 16 8 0.02 -0.14 -0.09 0.01 -0.07 -0.05 0.00 0.00 0.00 17 16 -0.04 -0.04 0.03 -0.02 -0.03 0.02 0.00 0.00 0.00 18 1 -0.01 0.10 0.04 0.10 0.00 0.10 -0.22 0.48 -0.12 19 1 -0.03 0.02 0.31 0.09 -0.01 0.09 0.28 -0.07 -0.16 25 26 27 A A A Frequencies -- 959.0226 962.0521 985.2723 Red. masses -- 1.5528 1.5215 1.6856 Frc consts -- 0.8414 0.8297 0.9641 IR Inten -- 3.9174 2.9301 2.9937 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.06 0.03 0.02 0.05 -0.07 -0.03 -0.11 2 6 0.00 -0.03 0.08 -0.10 -0.07 -0.06 0.05 0.02 0.06 3 6 0.02 0.00 0.00 0.04 0.02 0.03 -0.01 -0.01 -0.02 4 6 -0.03 0.01 -0.04 0.00 0.00 0.00 0.01 0.00 0.02 5 6 0.05 -0.09 0.06 -0.03 -0.05 -0.06 -0.06 -0.01 -0.09 6 6 0.00 0.01 -0.02 0.04 0.04 0.05 0.08 0.03 0.13 7 1 -0.19 0.11 0.11 -0.22 0.16 0.17 0.03 -0.01 -0.01 8 1 0.14 0.19 0.22 -0.19 0.03 -0.25 0.27 0.09 0.41 9 1 -0.23 -0.09 -0.17 0.25 0.10 0.49 -0.16 -0.07 -0.25 10 6 0.03 0.03 -0.05 0.04 0.03 -0.07 -0.01 0.00 0.01 11 6 -0.03 0.12 0.02 0.00 0.03 0.01 0.01 -0.01 0.00 12 1 -0.06 -0.16 -0.22 0.22 0.03 0.27 0.21 0.10 0.34 13 1 0.13 0.11 -0.03 -0.16 -0.03 -0.33 -0.36 -0.16 -0.51 14 1 -0.37 -0.34 0.22 -0.13 -0.08 0.00 -0.01 0.04 -0.08 15 8 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.01 0.00 16 8 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 18 1 0.14 -0.24 0.09 0.10 -0.36 0.03 0.00 0.05 0.01 19 1 0.39 -0.10 -0.21 0.10 -0.02 -0.04 -0.07 0.01 -0.02 28 29 30 A A A Frequencies -- 1037.4274 1054.8641 1106.2290 Red. masses -- 1.3556 1.2913 1.7955 Frc consts -- 0.8596 0.8466 1.2946 IR Inten -- 112.2215 6.1830 5.2055 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.10 -0.11 0.09 2 6 0.00 0.01 -0.01 -0.01 -0.01 0.01 0.01 -0.06 0.01 3 6 0.00 0.00 0.00 -0.02 -0.01 -0.04 0.02 0.02 -0.02 4 6 0.03 0.01 0.04 0.00 0.00 0.01 0.01 -0.04 0.00 5 6 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.03 0.05 -0.03 6 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.04 0.16 -0.02 7 1 0.01 0.03 0.03 -0.43 -0.23 -0.41 0.05 -0.02 -0.02 8 1 0.01 -0.01 0.01 -0.01 0.04 0.01 -0.03 -0.32 0.11 9 1 0.02 0.01 0.00 -0.04 -0.02 -0.02 0.46 -0.25 -0.25 10 6 0.00 0.02 0.00 0.09 0.03 0.08 -0.01 -0.01 0.01 11 6 -0.09 -0.01 -0.08 -0.01 0.01 -0.02 0.00 0.02 0.00 12 1 0.07 0.00 0.07 0.00 0.00 -0.01 0.50 -0.15 -0.30 13 1 0.00 0.01 -0.04 0.00 0.00 0.00 0.07 0.27 -0.12 14 1 0.46 -0.05 0.56 0.05 -0.01 0.08 -0.05 -0.03 0.00 15 8 -0.02 -0.07 0.00 0.02 0.04 0.01 0.00 0.00 0.00 16 8 -0.01 0.04 0.03 0.01 -0.04 -0.03 0.00 0.00 0.00 17 16 0.00 0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 18 1 0.02 0.01 0.03 -0.50 -0.29 -0.47 -0.02 0.05 0.00 19 1 0.39 0.06 0.52 0.08 0.00 0.05 0.05 -0.02 -0.04 31 32 33 A A A Frequencies -- 1167.2241 1185.5860 1194.5091 Red. masses -- 1.3590 13.4639 1.0616 Frc consts -- 1.0909 11.1503 0.8925 IR Inten -- 6.2612 185.5837 2.8323 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 2 6 -0.01 -0.07 0.03 0.00 0.03 -0.01 -0.01 0.01 0.00 3 6 0.05 0.05 -0.06 0.00 -0.05 0.00 0.02 0.03 -0.02 4 6 -0.02 0.08 0.00 0.01 -0.01 -0.01 0.01 -0.04 0.00 5 6 -0.01 -0.06 0.02 0.01 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 0.16 -0.09 -0.07 -0.17 -0.01 -0.11 0.03 -0.01 -0.01 8 1 -0.13 0.54 -0.06 0.07 -0.31 0.04 -0.14 0.62 -0.08 9 1 0.27 -0.17 -0.14 -0.22 0.11 0.12 0.25 -0.09 -0.15 10 6 0.00 -0.04 0.02 0.04 0.07 0.04 -0.01 0.00 0.01 11 6 -0.01 -0.05 0.01 0.00 0.01 0.03 0.00 0.01 0.00 12 1 -0.28 0.06 0.16 0.05 -0.03 -0.07 0.24 -0.12 -0.12 13 1 0.31 0.38 -0.31 -0.06 -0.08 0.06 -0.34 -0.41 0.34 14 1 0.05 0.04 -0.02 0.01 -0.01 0.04 -0.03 -0.03 0.02 15 8 0.00 0.01 0.00 0.06 0.34 -0.05 0.00 0.00 0.00 16 8 0.00 0.02 0.01 -0.10 0.44 0.35 0.00 0.01 0.01 17 16 0.00 -0.01 -0.01 0.01 -0.40 -0.16 0.00 -0.01 0.00 18 1 -0.02 0.05 -0.02 -0.21 -0.15 -0.18 -0.01 0.04 0.00 19 1 -0.18 0.03 0.09 -0.01 -0.03 -0.13 0.02 -0.01 -0.01 34 35 36 A A A Frequencies -- 1272.7999 1307.3555 1322.7401 Red. masses -- 1.3229 1.1621 1.1883 Frc consts -- 1.2627 1.1703 1.2249 IR Inten -- 1.4707 20.3998 25.6865 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.01 0.01 -0.01 -0.01 0.01 0.05 -0.02 2 6 0.00 -0.03 0.01 0.04 0.02 -0.03 -0.03 0.01 0.02 3 6 0.06 0.05 -0.06 -0.03 -0.04 0.03 -0.04 0.03 0.02 4 6 -0.04 0.10 0.00 -0.04 -0.02 0.03 -0.03 0.06 0.01 5 6 -0.01 -0.03 0.01 -0.03 0.03 0.01 0.01 -0.04 0.00 6 6 -0.01 -0.03 0.01 -0.01 -0.04 0.01 0.01 -0.02 0.00 7 1 0.10 -0.05 -0.03 -0.18 0.08 0.12 0.47 -0.22 -0.32 8 1 -0.03 0.08 0.00 -0.03 0.19 -0.03 0.07 -0.20 0.01 9 1 -0.54 0.19 0.31 0.08 0.00 -0.05 0.20 -0.07 -0.11 10 6 -0.01 -0.03 0.02 0.00 0.00 -0.01 -0.02 0.02 0.00 11 6 -0.01 -0.03 0.01 -0.02 0.00 0.01 -0.02 -0.01 0.01 12 1 0.57 -0.27 -0.30 0.07 -0.03 -0.04 0.08 -0.06 -0.04 13 1 0.05 0.04 -0.04 0.14 0.15 -0.13 -0.05 -0.10 0.06 14 1 0.09 0.11 -0.05 0.30 0.44 -0.26 0.13 0.20 -0.10 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.08 -0.01 -0.03 0.14 -0.03 0.12 -0.58 0.16 19 1 -0.07 0.00 0.02 0.52 -0.24 -0.34 0.14 -0.08 -0.10 37 38 39 A A A Frequencies -- 1359.2922 1382.5777 1446.7974 Red. masses -- 1.8936 1.9376 6.5331 Frc consts -- 2.0614 2.1821 8.0572 IR Inten -- 5.7025 11.0520 22.7361 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.07 0.00 0.04 0.13 -0.06 -0.06 -0.16 0.08 2 6 -0.09 -0.04 0.07 -0.05 0.03 0.03 0.20 0.03 -0.15 3 6 0.08 0.04 -0.07 -0.06 -0.06 0.05 -0.23 -0.24 0.22 4 6 -0.04 0.09 0.01 -0.04 0.09 0.00 -0.11 0.36 -0.02 5 6 0.08 -0.10 -0.02 -0.05 0.02 0.03 0.17 -0.18 -0.06 6 6 0.04 0.06 -0.04 -0.01 -0.13 0.04 0.00 0.18 -0.05 7 1 -0.24 0.08 0.20 -0.26 0.08 0.18 -0.22 0.05 0.11 8 1 0.08 -0.42 0.06 0.09 -0.17 -0.01 -0.15 0.39 -0.01 9 1 0.13 -0.11 -0.05 0.46 -0.17 -0.25 -0.01 0.05 0.00 10 6 0.04 -0.07 0.00 0.06 -0.06 -0.02 0.05 0.00 -0.03 11 6 -0.06 -0.03 0.04 0.07 0.00 -0.05 0.05 -0.03 -0.03 12 1 -0.20 0.04 0.12 0.42 -0.20 -0.22 -0.05 -0.02 0.04 13 1 -0.25 -0.31 0.25 0.13 0.06 -0.10 -0.26 -0.20 0.23 14 1 0.15 0.24 -0.11 -0.04 -0.16 0.09 0.06 0.04 -0.02 15 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.06 0.42 -0.13 0.00 0.18 -0.07 0.02 -0.11 0.01 19 1 0.14 -0.11 -0.10 -0.23 0.15 0.15 -0.23 0.12 0.10 40 41 42 A A A Frequencies -- 1574.8428 1649.8130 1661.6286 Red. masses -- 8.4051 9.6642 9.8392 Frc consts -- 12.2819 15.4984 16.0057 IR Inten -- 116.2736 76.4000 9.7943 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.08 0.02 0.04 -0.02 -0.02 -0.21 0.40 0.03 2 6 0.14 -0.11 -0.05 0.04 0.00 -0.02 0.24 -0.29 -0.08 3 6 -0.21 0.38 0.00 -0.35 0.30 0.11 0.15 -0.17 -0.03 4 6 -0.34 -0.20 0.24 0.43 0.03 -0.24 0.08 0.02 -0.04 5 6 0.16 0.00 -0.10 0.06 0.05 -0.06 0.31 0.07 -0.22 6 6 -0.09 -0.02 0.06 -0.13 -0.04 0.10 -0.31 -0.18 0.25 7 1 0.08 -0.16 0.05 -0.07 -0.14 0.12 0.01 0.08 -0.06 8 1 -0.07 0.08 0.01 0.00 0.11 -0.04 -0.17 0.10 0.09 9 1 -0.20 0.03 0.11 -0.07 0.03 0.03 0.03 -0.19 0.05 10 6 0.13 -0.25 -0.05 0.23 -0.28 -0.06 -0.14 0.16 0.04 11 6 0.21 0.10 -0.20 -0.32 -0.07 0.20 -0.08 -0.01 0.05 12 1 -0.21 0.13 0.09 0.11 0.01 -0.06 0.05 0.15 -0.07 13 1 -0.08 -0.02 0.05 -0.01 0.10 -0.02 -0.18 0.03 0.11 14 1 0.16 -0.15 0.15 -0.15 0.15 0.03 -0.05 0.04 0.02 15 8 0.04 0.06 0.01 0.01 0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 17 16 0.00 -0.02 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 18 1 0.21 0.06 0.01 0.18 0.04 -0.10 -0.11 -0.02 0.07 19 1 0.13 0.13 0.02 0.01 -0.19 0.00 0.00 -0.04 0.00 43 44 45 A A A Frequencies -- 1735.4724 2708.0245 2717.0658 Red. masses -- 9.6086 1.0961 1.0949 Frc consts -- 17.0508 4.7359 4.7624 IR Inten -- 37.2269 39.7735 50.7864 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 -0.32 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.32 0.29 0.13 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.09 -0.04 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.09 0.03 0.05 0.00 0.00 0.00 0.00 -0.01 0.00 5 6 0.37 0.01 -0.24 0.00 0.00 0.00 0.00 0.01 0.00 6 6 -0.34 -0.07 0.24 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 0.02 -0.01 0.01 0.53 -0.29 0.00 0.00 0.00 8 1 0.08 0.22 -0.12 0.01 0.00 -0.01 0.00 0.00 0.00 9 1 0.10 0.13 -0.10 -0.01 -0.05 0.02 0.00 -0.01 0.00 10 6 -0.01 0.02 0.00 -0.05 -0.04 0.07 0.00 0.00 0.00 11 6 0.02 0.01 -0.02 0.00 0.00 0.00 0.02 -0.08 -0.02 12 1 -0.04 0.18 -0.03 0.00 -0.01 0.00 -0.01 -0.06 0.02 13 1 0.02 0.26 -0.08 0.00 0.00 0.00 -0.01 0.02 0.00 14 1 0.01 0.01 0.01 0.00 0.01 0.00 -0.44 0.52 0.42 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.01 -0.02 0.56 -0.06 -0.56 -0.01 0.00 0.01 19 1 0.00 0.02 0.00 0.00 0.01 0.00 0.16 0.53 -0.20 46 47 48 A A A Frequencies -- 2744.2755 2747.3627 2756.1441 Red. masses -- 1.0702 1.0698 1.0723 Frc consts -- 4.7485 4.7575 4.7992 IR Inten -- 59.8223 53.1800 80.3713 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.02 0.01 -0.01 0.00 -0.03 0.00 0.02 2 6 0.00 -0.04 0.01 -0.01 -0.05 0.02 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 -0.03 0.01 0.01 0.02 -0.01 -0.01 -0.05 0.02 6 6 -0.03 0.03 0.01 0.03 -0.03 -0.01 0.02 -0.03 0.00 7 1 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.06 0.04 8 1 -0.30 -0.04 0.21 -0.12 -0.02 0.08 0.38 0.05 -0.27 9 1 0.09 0.55 -0.22 0.11 0.65 -0.26 0.02 0.13 -0.05 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 12 1 0.08 0.37 -0.15 -0.07 -0.32 0.13 0.15 0.69 -0.28 13 1 0.37 -0.41 -0.13 -0.38 0.43 0.13 -0.25 0.28 0.09 14 1 -0.02 0.02 0.02 0.02 -0.02 -0.02 -0.06 0.08 0.06 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.03 0.00 -0.03 0.04 0.00 -0.04 0.04 0.00 -0.04 19 1 0.01 0.03 -0.01 0.00 0.00 0.00 -0.02 -0.08 0.02 49 50 51 A A A Frequencies -- 2761.7412 2765.5128 2775.8509 Red. masses -- 1.0580 1.0734 1.0533 Frc consts -- 4.7545 4.8368 4.7820 IR Inten -- 212.0874 203.7435 125.1607 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.01 -0.05 0.00 0.03 -0.01 0.00 0.01 2 6 0.00 0.01 0.00 -0.01 -0.02 0.01 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.01 0.01 0.02 -0.01 0.00 0.01 0.00 6 6 0.01 -0.01 0.00 -0.02 0.02 0.01 -0.01 0.01 0.00 7 1 0.04 0.61 -0.36 0.02 0.24 -0.14 0.01 0.15 -0.09 8 1 -0.22 -0.03 0.16 0.59 0.08 -0.41 0.10 0.01 -0.07 9 1 -0.01 -0.07 0.03 0.05 0.29 -0.12 0.01 0.08 -0.03 10 6 0.03 -0.05 0.00 0.01 -0.02 0.00 0.01 -0.01 0.00 11 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.04 0.02 -0.04 12 1 0.04 0.17 -0.07 -0.05 -0.22 0.09 -0.03 -0.15 0.06 13 1 -0.14 0.16 0.05 0.21 -0.23 -0.07 0.08 -0.09 -0.03 14 1 0.03 -0.04 -0.03 0.10 -0.13 -0.09 -0.29 0.39 0.28 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.38 0.01 0.40 -0.14 0.00 0.15 -0.09 0.00 0.10 19 1 0.02 0.08 -0.03 0.05 0.21 -0.07 -0.17 -0.70 0.23 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1088.682742225.854192619.85388 X 0.99948 -0.01442 -0.02897 Y 0.01346 0.99936 -0.03324 Z 0.02943 0.03283 0.99903 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07956 0.03891 0.03306 Rotational constants (GHZ): 1.65773 0.81081 0.68887 1 imaginary frequencies ignored. Zero-point vibrational energy 346561.3 (Joules/Mol) 82.83013 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.44 121.16 165.89 254.56 322.45 (Kelvin) 349.34 424.77 438.71 501.92 604.82 625.56 644.78 705.23 802.91 1011.78 1023.17 1076.09 1169.15 1182.59 1228.65 1286.13 1292.28 1365.03 1379.82 1384.18 1417.59 1492.62 1517.71 1591.61 1679.37 1705.79 1718.63 1831.27 1880.99 1903.13 1955.72 1989.22 2081.62 2265.84 2373.71 2390.71 2496.95 3896.24 3909.25 3948.40 3952.84 3965.47 3973.52 3978.95 3993.83 Zero-point correction= 0.131998 (Hartree/Particle) Thermal correction to Energy= 0.142190 Thermal correction to Enthalpy= 0.143135 Thermal correction to Gibbs Free Energy= 0.095973 Sum of electronic and zero-point Energies= 0.126590 Sum of electronic and thermal Energies= 0.136782 Sum of electronic and thermal Enthalpies= 0.137726 Sum of electronic and thermal Free Energies= 0.090565 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.226 38.185 99.260 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.230 Vibrational 87.448 32.223 27.765 Vibration 1 0.597 1.972 4.344 Vibration 2 0.601 1.960 3.790 Vibration 3 0.608 1.937 3.178 Vibration 4 0.628 1.871 2.361 Vibration 5 0.649 1.804 1.926 Vibration 6 0.659 1.775 1.782 Vibration 7 0.689 1.683 1.444 Vibration 8 0.696 1.664 1.390 Vibration 9 0.726 1.578 1.171 Vibration 10 0.783 1.426 0.891 Vibration 11 0.795 1.394 0.843 Vibration 12 0.807 1.365 0.801 Vibration 13 0.846 1.272 0.683 Vibration 14 0.914 1.122 0.528 Q Log10(Q) Ln(Q) Total Bot 0.717197D-44 -44.144362 -101.646149 Total V=0 0.371939D+17 16.570472 38.154922 Vib (Bot) 0.928839D-58 -58.032060 -133.623755 Vib (Bot) 1 0.324773D+01 0.511579 1.177955 Vib (Bot) 2 0.244395D+01 0.388093 0.893616 Vib (Bot) 3 0.177431D+01 0.249029 0.573411 Vib (Bot) 4 0.113641D+01 0.055533 0.127870 Vib (Bot) 5 0.881082D+00 -0.054984 -0.126604 Vib (Bot) 6 0.806522D+00 -0.093384 -0.215024 Vib (Bot) 7 0.645882D+00 -0.189847 -0.437139 Vib (Bot) 8 0.621963D+00 -0.206235 -0.474874 Vib (Bot) 9 0.529268D+00 -0.276324 -0.636260 Vib (Bot) 10 0.417584D+00 -0.379256 -0.873270 Vib (Bot) 11 0.399244D+00 -0.398761 -0.918182 Vib (Bot) 12 0.383239D+00 -0.416530 -0.959095 Vib (Bot) 13 0.338221D+00 -0.470800 -1.084056 Vib (Bot) 14 0.279039D+00 -0.554336 -1.276405 Vib (V=0) 0.481697D+03 2.682774 6.177316 Vib (V=0) 1 0.378599D+01 0.578179 1.331307 Vib (V=0) 2 0.299457D+01 0.476335 1.096802 Vib (V=0) 3 0.234341D+01 0.369849 0.851609 Vib (V=0) 4 0.174154D+01 0.240933 0.554769 Vib (V=0) 5 0.151307D+01 0.179858 0.414139 Vib (V=0) 6 0.144894D+01 0.161049 0.370829 Vib (V=0) 7 0.131680D+01 0.119520 0.275205 Vib (V=0) 8 0.129802D+01 0.113282 0.260841 Vib (V=0) 9 0.122810D+01 0.089233 0.205466 Vib (V=0) 10 0.115144D+01 0.061242 0.141015 Vib (V=0) 11 0.113984D+01 0.056844 0.130888 Vib (V=0) 12 0.112998D+01 0.053070 0.122198 Vib (V=0) 13 0.110365D+01 0.042831 0.098623 Vib (V=0) 14 0.107259D+01 0.030435 0.070079 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.901953D+06 5.955184 13.712318 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002234 -0.000002342 -0.000003529 2 6 0.000004689 0.000005252 -0.000001743 3 6 -0.000005429 -0.000006233 -0.000014220 4 6 -0.000001081 -0.000004385 -0.000009774 5 6 0.000000264 -0.000002423 0.000000123 6 6 0.000002739 0.000001054 0.000004703 7 1 -0.000009444 0.000001834 -0.000004564 8 1 0.000002030 -0.000000284 0.000002503 9 1 0.000000370 -0.000000733 0.000001444 10 6 0.000048923 -0.000030446 0.000038900 11 6 0.000025370 0.000019766 0.000047456 12 1 -0.000004091 0.000001645 -0.000005490 13 1 -0.000000417 0.000000065 -0.000001381 14 1 -0.000004613 -0.000008031 0.000001646 15 8 -0.000016026 0.000022308 -0.000020147 16 8 -0.000001378 0.000007174 -0.000007922 17 16 -0.000031828 -0.000013766 -0.000026906 18 1 -0.000010116 -0.000000081 -0.000007045 19 1 0.000002272 0.000009625 0.000005947 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048923 RMS 0.000014734 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000137298 RMS 0.000026485 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 --- -0.04170 0.00571 0.00722 0.00855 0.01086 Eigenvalues --- 0.01743 0.01939 0.02226 0.02275 0.02326 Eigenvalues --- 0.02654 0.02794 0.03035 0.03348 0.04425 Eigenvalues --- 0.04705 0.06346 0.07711 0.08080 0.09208 Eigenvalues --- 0.10043 0.10324 0.10877 0.10939 0.11150 Eigenvalues --- 0.11336 0.14459 0.14792 0.14966 0.16514 Eigenvalues --- 0.20299 0.25755 0.26242 0.26275 0.26508 Eigenvalues --- 0.27064 0.27437 0.27628 0.28035 0.28976 Eigenvalues --- 0.31714 0.40341 0.42211 0.44215 0.47935 Eigenvalues --- 0.50036 0.63860 0.64166 0.69268 0.71113 Eigenvalues --- 0.94177 Eigenvectors required to have negative eigenvalues: R14 D27 D29 D22 D19 1 0.75793 0.31607 0.25868 -0.22497 -0.18554 R18 A29 R9 D30 R6 1 -0.15616 0.13650 -0.13146 -0.11376 0.10673 Angle between quadratic step and forces= 93.65 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00047547 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55794 0.00000 0.00000 -0.00004 -0.00004 2.55789 R2 2.73747 0.00001 0.00000 0.00006 0.00006 2.73753 R3 2.05567 0.00000 0.00000 0.00000 0.00000 2.05568 R4 2.75827 -0.00001 0.00000 0.00009 0.00009 2.75835 R5 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R6 2.75948 -0.00003 0.00000 0.00015 0.00015 2.75963 R7 2.58617 -0.00002 0.00000 -0.00019 -0.00019 2.58598 R8 2.76005 0.00000 0.00000 0.00006 0.00006 2.76011 R9 2.59718 -0.00001 0.00000 -0.00017 -0.00017 2.59701 R10 2.55878 0.00000 0.00000 -0.00004 -0.00004 2.55873 R11 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R12 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R13 2.04712 0.00000 0.00000 -0.00002 -0.00002 2.04710 R14 3.97229 -0.00007 0.00000 0.00184 0.00184 3.97412 R15 2.04950 0.00000 0.00000 -0.00002 -0.00002 2.04948 R16 2.04796 -0.00001 0.00000 -0.00002 -0.00002 2.04794 R17 2.04604 -0.00001 0.00000 -0.00003 -0.00003 2.04602 R18 2.74376 0.00000 0.00000 -0.00021 -0.00021 2.74355 R19 2.69457 -0.00001 0.00000 -0.00006 -0.00006 2.69451 A1 2.09824 0.00000 0.00000 0.00003 0.00003 2.09827 A2 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A3 2.05760 0.00000 0.00000 -0.00003 -0.00003 2.05757 A4 2.12376 -0.00001 0.00000 0.00001 0.00001 2.12377 A5 2.11794 0.00000 0.00000 0.00001 0.00001 2.11796 A6 2.04143 0.00001 0.00000 -0.00002 -0.00002 2.04141 A7 2.06092 0.00001 0.00000 -0.00005 -0.00005 2.06087 A8 2.10320 0.00004 0.00000 -0.00002 -0.00002 2.10318 A9 2.11237 -0.00005 0.00000 0.00007 0.00007 2.11244 A10 2.05205 0.00001 0.00000 0.00000 0.00000 2.05205 A11 2.12213 -0.00004 0.00000 -0.00005 -0.00005 2.12208 A12 2.10219 0.00003 0.00000 0.00005 0.00005 2.10224 A13 2.12233 -0.00001 0.00000 0.00000 0.00000 2.12233 A14 2.04273 0.00001 0.00000 -0.00002 -0.00002 2.04271 A15 2.11812 0.00000 0.00000 0.00002 0.00002 2.11815 A16 2.10861 0.00000 0.00000 0.00001 0.00001 2.10862 A17 2.05361 0.00000 0.00000 -0.00002 -0.00002 2.05359 A18 2.12095 0.00000 0.00000 0.00001 0.00001 2.12096 A19 2.13289 0.00000 0.00000 0.00004 0.00004 2.13293 A20 1.70431 -0.00008 0.00000 -0.00003 -0.00003 1.70428 A21 2.16415 -0.00001 0.00000 0.00001 0.00001 2.16416 A22 1.74783 0.00008 0.00000 0.00035 0.00035 1.74819 A23 1.97861 0.00000 0.00000 -0.00001 -0.00001 1.97860 A24 1.36516 0.00000 0.00000 -0.00056 -0.00056 1.36460 A25 2.14309 0.00000 0.00000 0.00009 0.00009 2.14319 A26 2.11779 0.00000 0.00000 0.00007 0.00007 2.11786 A27 1.96302 0.00000 0.00000 -0.00002 -0.00002 1.96300 A28 2.11847 -0.00014 0.00000 -0.00030 -0.00030 2.11817 A29 2.27702 0.00000 0.00000 0.00012 0.00012 2.27715 D1 0.02356 0.00000 0.00000 -0.00020 -0.00020 0.02336 D2 -3.12931 0.00000 0.00000 -0.00011 -0.00011 -3.12942 D3 -3.12572 0.00000 0.00000 -0.00020 -0.00020 -3.12592 D4 0.00460 0.00000 0.00000 -0.00011 -0.00011 0.00449 D5 0.00133 0.00001 0.00000 0.00022 0.00022 0.00155 D6 3.13763 0.00000 0.00000 0.00031 0.00031 3.13795 D7 -3.13288 0.00001 0.00000 0.00022 0.00022 -3.13267 D8 0.00342 0.00000 0.00000 0.00031 0.00031 0.00373 D9 -0.03396 -0.00001 0.00000 -0.00017 -0.00017 -0.03413 D10 -3.05266 0.00000 0.00000 -0.00018 -0.00018 -3.05284 D11 3.11843 -0.00001 0.00000 -0.00026 -0.00026 3.11818 D12 0.09973 0.00001 0.00000 -0.00027 -0.00027 0.09946 D13 0.01990 0.00002 0.00000 0.00051 0.00051 0.02041 D14 -2.99695 0.00003 0.00000 0.00046 0.00046 -2.99649 D15 3.03793 0.00001 0.00000 0.00051 0.00051 3.03844 D16 0.02107 0.00002 0.00000 0.00047 0.00047 0.02154 D17 0.10966 0.00002 0.00000 -0.00050 -0.00050 0.10917 D18 1.97951 0.00006 0.00000 -0.00008 -0.00008 1.97943 D19 -2.89146 0.00000 0.00000 -0.00078 -0.00078 -2.89224 D20 -2.90538 0.00003 0.00000 -0.00050 -0.00050 -2.90588 D21 -1.03554 0.00007 0.00000 -0.00008 -0.00008 -1.03562 D22 0.37668 0.00002 0.00000 -0.00078 -0.00078 0.37590 D23 0.00357 -0.00001 0.00000 -0.00051 -0.00051 0.00306 D24 -3.13940 0.00000 0.00000 -0.00060 -0.00060 -3.14000 D25 3.02193 -0.00003 0.00000 -0.00047 -0.00047 3.02145 D26 -0.12105 -0.00002 0.00000 -0.00056 -0.00056 -0.12161 D27 -0.47150 -0.00001 0.00000 0.00030 0.00030 -0.47120 D28 3.06067 -0.00001 0.00000 -0.00015 -0.00015 3.06052 D29 2.79837 0.00001 0.00000 0.00026 0.00026 2.79862 D30 0.04735 0.00000 0.00000 -0.00019 -0.00019 0.04716 D31 -0.01487 0.00000 0.00000 0.00015 0.00015 -0.01472 D32 3.13221 0.00000 0.00000 0.00006 0.00006 3.13227 D33 3.12816 -0.00001 0.00000 0.00024 0.00024 3.12840 D34 -0.00794 0.00000 0.00000 0.00015 0.00015 -0.00780 D35 0.69804 0.00001 0.00000 -0.00076 -0.00076 0.69728 D36 2.87572 0.00001 0.00000 -0.00063 -0.00063 2.87510 D37 -1.45308 0.00000 0.00000 -0.00075 -0.00075 -1.45383 D38 -1.78218 0.00001 0.00000 0.00063 0.00063 -1.78155 Item Value Threshold Converged? Maximum Force 0.000137 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.001584 0.001800 YES RMS Displacement 0.000475 0.001200 YES Predicted change in Energy= 2.567335D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3536 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4596 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0904 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3685 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4606 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3744 -DE/DX = 0.0 ! ! R10 R(5,6) 1.354 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0896 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0901 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0833 -DE/DX = 0.0 ! ! R14 R(10,15) 2.102 -DE/DX = -0.0001 ! ! R15 R(10,18) 1.0845 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0837 -DE/DX = 0.0 ! ! R17 R(11,19) 1.0827 -DE/DX = 0.0 ! ! R18 R(15,17) 1.4519 -DE/DX = 0.0 ! ! R19 R(16,17) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2206 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.8863 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.8917 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6825 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3491 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.9654 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.0818 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.5042 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.0299 -DE/DX = -0.0001 ! ! A10 A(3,4,5) 117.5738 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.5888 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4467 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6003 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.0401 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3596 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.8144 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.6635 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.5214 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.2056 -DE/DX = 0.0 ! ! A20 A(3,10,15) 97.6499 -DE/DX = -0.0001 ! ! A21 A(3,10,18) 123.9967 -DE/DX = 0.0 ! ! A22 A(7,10,15) 100.1435 -DE/DX = 0.0001 ! ! A23 A(7,10,18) 113.3658 -DE/DX = 0.0 ! ! A24 A(15,10,18) 78.2181 -DE/DX = 0.0 ! ! A25 A(4,11,14) 122.7903 -DE/DX = 0.0 ! ! A26 A(4,11,19) 121.3406 -DE/DX = 0.0 ! ! A27 A(14,11,19) 112.4728 -DE/DX = 0.0 ! ! A28 A(10,15,17) 121.3794 -DE/DX = -0.0001 ! ! A29 A(15,17,16) 130.4638 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.3498 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.2961 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.0903 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.2637 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0762 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.7731 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.501 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.196 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -1.9459 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -174.9047 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 178.6731 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 5.7142 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 1.1404 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -171.7128 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 174.0605 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 1.2073 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 6.2833 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) 113.4174 -DE/DX = 0.0001 ! ! D19 D(2,3,10,18) -165.6683 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -166.4659 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) -59.3319 -DE/DX = 0.0001 ! ! D22 D(4,3,10,18) 21.5825 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.2048 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.8742 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 173.1436 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -6.9354 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -27.0149 -DE/DX = 0.0 ! ! D28 D(3,4,11,19) 175.3634 -DE/DX = 0.0 ! ! D29 D(5,4,11,14) 160.3346 -DE/DX = 0.0 ! ! D30 D(5,4,11,19) 2.7129 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -0.8522 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 179.4626 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.2302 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.455 -DE/DX = 0.0 ! ! D35 D(3,10,15,17) 39.9947 -DE/DX = 0.0 ! ! D36 D(7,10,15,17) 164.7668 -DE/DX = 0.0 ! ! D37 D(18,10,15,17) -83.2552 -DE/DX = 0.0 ! ! D38 D(10,15,17,16) -102.1116 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-270|Freq|RPM6|ZDO|C8H8O2S1|DR1615|01-Dec-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-2.7542259037,0.2802385352,0.7961488592|C,-1 .8721591282,1.2549860007,0.473559654|C,-0.7248579011,0.9953456751,-0.3 905886668|C,-0.521797069,-0.3681012135,-0.8723849616|C,-1.4993768463,- 1.3780452846,-0.4754312407|C,-2.5605194011,-1.0694502105,0.3069920587| H,0.1895904658,2.9200236956,-0.0972244562|H,-3.6183806512,0.473385967, 1.4280293493|H,-1.9938702176,2.2744109268,0.8408067394|C,0.2084538692, 1.9701540631,-0.6177074791|C,0.6189869374,-0.7305937869,-1.5477374521| H,-1.3383066016,-2.3928364811,-0.8380439387|H,-3.2941006692,-1.8224635 453,0.5953939433|H,1.2073157452,-0.0275312429,-2.1257076735|O,1.823190 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 01 09:50:48 2017.