Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5072. 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 08-Mar-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\EX3\EXOTS2.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 -0.3528 -2.08621 0.60686 C -0.86156 -1.42164 -0.50652 C -1.37715 -0.03383 -0.36024 C -0.73326 0.77023 0.71212 C 0.31255 0.06664 1.48666 C 0.25896 -1.31363 1.61532 H -2.81864 -0.17411 -1.9301 H -0.28941 -3.16855 0.62983 H -1.15409 -1.97091 -1.4035 C -2.36267 0.41663 -1.14852 C -1.07322 2.03815 0.98799 H 0.86332 0.66804 2.21055 H 0.78881 -1.81487 2.42589 H -0.60322 2.6223 1.76539 H -1.92089 2.64451 0.3932 H -2.78221 1.4103 -1.06866 S 1.61989 0.12261 -0.43734 O 1.88389 1.51067 -0.63222 O 0.79475 -0.81556 -1.21478 Add virtual bond connecting atoms O19 and C2 Dist= 3.59D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3929 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.41 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0844 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4877 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0917 calculate D2E/DX2 analytically ! ! R6 R(2,19) 1.9006 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.487 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.34 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4794 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.3414 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3873 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.0904 calculate D2E/DX2 analytically ! ! R13 R(6,13) 1.0904 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.0806 calculate D2E/DX2 analytically ! ! R15 R(10,16) 1.0816 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.08 calculate D2E/DX2 analytically ! ! R17 R(11,15) 1.2 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4263 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.4715 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.9525 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.963 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 120.4214 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.5431 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 120.9686 calculate D2E/DX2 analytically ! ! A6 A(1,2,19) 97.5687 calculate D2E/DX2 analytically ! ! A7 A(3,2,9) 117.211 calculate D2E/DX2 analytically ! ! A8 A(3,2,19) 92.3608 calculate D2E/DX2 analytically ! ! A9 A(9,2,19) 95.0361 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 115.1678 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 120.7069 calculate D2E/DX2 analytically ! ! A12 A(4,3,10) 124.1213 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 115.2458 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 123.3462 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 121.4015 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.6323 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 116.2517 calculate D2E/DX2 analytically ! ! A18 A(6,5,12) 120.4424 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 119.7083 calculate D2E/DX2 analytically ! ! A20 A(1,6,13) 119.3809 calculate D2E/DX2 analytically ! ! A21 A(5,6,13) 120.499 calculate D2E/DX2 analytically ! ! A22 A(3,10,7) 123.5075 calculate D2E/DX2 analytically ! ! A23 A(3,10,16) 123.4155 calculate D2E/DX2 analytically ! ! A24 A(7,10,16) 113.0768 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 123.2969 calculate D2E/DX2 analytically ! ! A26 A(4,11,15) 123.6916 calculate D2E/DX2 analytically ! ! A27 A(14,11,15) 113.0092 calculate D2E/DX2 analytically ! ! A28 A(18,17,19) 130.696 calculate D2E/DX2 analytically ! ! A29 A(2,19,17) 119.6753 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -30.4899 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 167.1251 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,19) 66.5796 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,3) 158.8048 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,9) -3.5802 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,19) -104.1257 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 1.2908 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,13) -171.3834 calculate D2E/DX2 analytically ! ! D9 D(8,1,6,5) 172.0486 calculate D2E/DX2 analytically ! ! D10 D(8,1,6,13) -0.6256 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 29.3515 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,10) -149.9511 calculate D2E/DX2 analytically ! ! D13 D(9,2,3,4) -167.6125 calculate D2E/DX2 analytically ! ! D14 D(9,2,3,10) 13.0849 calculate D2E/DX2 analytically ! ! D15 D(19,2,3,4) -70.721 calculate D2E/DX2 analytically ! ! D16 D(19,2,3,10) 109.9764 calculate D2E/DX2 analytically ! ! D17 D(1,2,19,17) -63.2147 calculate D2E/DX2 analytically ! ! D18 D(3,2,19,17) 57.0047 calculate D2E/DX2 analytically ! ! D19 D(9,2,19,17) 174.5897 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) -0.751 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,11) -179.8375 calculate D2E/DX2 analytically ! ! D22 D(10,3,4,5) 178.5246 calculate D2E/DX2 analytically ! ! D23 D(10,3,4,11) -0.5619 calculate D2E/DX2 analytically ! ! D24 D(2,3,10,7) -1.2365 calculate D2E/DX2 analytically ! ! D25 D(2,3,10,16) 178.8828 calculate D2E/DX2 analytically ! ! D26 D(4,3,10,7) 179.526 calculate D2E/DX2 analytically ! ! D27 D(4,3,10,16) -0.3547 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) -27.2845 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,12) 174.2062 calculate D2E/DX2 analytically ! ! D30 D(11,4,5,6) 151.8214 calculate D2E/DX2 analytically ! ! D31 D(11,4,5,12) -6.6879 calculate D2E/DX2 analytically ! ! D32 D(3,4,11,14) -179.835 calculate D2E/DX2 analytically ! ! D33 D(3,4,11,15) -0.4266 calculate D2E/DX2 analytically ! ! D34 D(5,4,11,14) 1.133 calculate D2E/DX2 analytically ! ! D35 D(5,4,11,15) -179.4586 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,1) 28.1612 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,13) -159.2479 calculate D2E/DX2 analytically ! ! D38 D(12,5,6,1) -174.2409 calculate D2E/DX2 analytically ! ! D39 D(12,5,6,13) -1.6499 calculate D2E/DX2 analytically ! ! D40 D(18,17,19,2) -107.6496 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.352801 -2.086213 0.606862 2 6 0 -0.861555 -1.421635 -0.506519 3 6 0 -1.377148 -0.033829 -0.360237 4 6 0 -0.733258 0.770232 0.712124 5 6 0 0.312549 0.066639 1.486660 6 6 0 0.258962 -1.313628 1.615320 7 1 0 -2.818641 -0.174106 -1.930098 8 1 0 -0.289406 -3.168552 0.629831 9 1 0 -1.154093 -1.970911 -1.403495 10 6 0 -2.362669 0.416630 -1.148517 11 6 0 -1.073216 2.038155 0.987988 12 1 0 0.863324 0.668037 2.210553 13 1 0 0.788814 -1.814871 2.425894 14 1 0 -0.603217 2.622298 1.765391 15 1 0 -1.920894 2.644514 0.393201 16 1 0 -2.782207 1.410305 -1.068663 17 16 0 1.619893 0.122610 -0.437342 18 8 0 1.883889 1.510666 -0.632219 19 8 0 0.794754 -0.815561 -1.214778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392879 0.000000 3 C 2.489347 1.487696 0.000000 4 C 2.883592 2.511142 1.486966 0.000000 5 C 2.418989 2.750680 2.505234 1.479413 0.000000 6 C 1.410010 2.401963 2.866630 2.478454 1.387286 7 H 4.021528 2.722699 2.135894 3.495988 4.640748 8 H 1.084437 2.161103 3.462644 3.964568 3.400436 9 H 2.167233 1.091718 2.211431 3.488096 3.828269 10 C 3.658572 2.458602 1.339981 2.498399 3.771398 11 C 4.204125 3.774718 2.490623 1.341380 2.460873 12 H 3.411258 3.837241 3.481565 2.191987 1.090437 13 H 2.164668 3.387831 3.952977 3.454919 2.156170 14 H 4.855407 4.645612 3.488879 2.134580 2.729050 15 H 4.988421 4.297123 2.834934 2.241679 3.581809 16 H 4.575482 3.467678 2.135786 2.789102 4.232331 17 S 3.140188 2.923536 3.002111 2.697778 2.326814 18 O 4.413122 4.018912 3.618536 3.033967 3.007319 19 O 2.499962 1.900609 2.461403 2.926177 2.882458 6 7 8 9 10 6 C 0.000000 7 H 4.831163 0.000000 8 H 2.170861 4.681557 0.000000 9 H 3.397350 2.505302 2.513253 0.000000 10 C 4.183962 1.080624 4.507158 2.688126 0.000000 11 C 3.660969 4.056579 5.277540 4.668869 2.976018 12 H 2.155586 5.604557 4.306609 4.908703 4.664074 13 H 1.090421 5.889016 2.494164 4.296912 5.261925 14 H 4.032045 5.136596 5.909477 5.607394 4.056045 15 H 4.681051 3.761422 6.042308 5.011811 2.745092 16 H 4.885927 1.803817 5.483144 3.767690 1.081563 17 S 2.851023 4.692222 3.951712 3.607115 4.056232 18 O 3.958340 5.161079 5.311409 4.684611 4.415511 19 O 2.923114 3.738953 3.180338 2.273423 3.389986 11 12 13 14 15 11 C 0.000000 12 H 2.668722 0.000000 13 H 4.514481 2.493342 0.000000 14 H 1.080036 2.483555 4.697072 0.000000 15 H 1.200000 3.867958 5.600042 1.902543 0.000000 16 H 2.746754 4.959245 5.946922 3.774756 2.098138 17 S 3.599127 2.807353 3.555650 4.005333 4.425717 18 O 3.412885 3.135750 4.648703 3.629043 4.100423 19 O 4.060195 3.733451 3.775334 4.759685 4.683211 16 17 18 19 16 H 0.000000 17 S 4.629817 0.000000 18 O 4.687538 1.426314 0.000000 19 O 4.215505 1.471539 2.633804 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.448715 2.066849 0.539904 2 6 0 0.929176 1.361512 -0.560899 3 6 0 1.400721 -0.038612 -0.386144 4 6 0 0.737706 -0.797333 0.707392 5 6 0 -0.280286 -0.043226 1.471379 6 6 0 -0.181558 1.337117 1.568678 7 1 0 2.836590 0.019977 -1.966300 8 1 0 0.420309 3.150914 0.538855 9 1 0 1.233876 1.880904 -1.471524 10 6 0 2.366521 -0.538139 -1.169249 11 6 0 1.038340 -2.069102 1.009919 12 1 0 -0.845794 -0.610222 2.211494 13 1 0 -0.690166 1.873171 2.370540 14 1 0 0.554438 -2.620271 1.802717 15 1 0 1.862509 -2.715641 0.424485 16 1 0 2.754344 -1.542816 -1.069266 17 16 0 -1.600208 -0.099862 -0.443996 18 8 0 -1.909879 -1.482670 -0.606216 19 8 0 -0.749969 0.793593 -1.246652 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2858115 1.1121018 0.9465841 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.6408891474 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) = 0.160685221722E-01 A.U. after 22 cycles NFock= 21 Conv=0.66D-08 -V/T= 1.0005 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=1.40D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.12D-03 Max=9.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=1.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.52D-04 Max=4.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.02D-04 Max=1.17D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.39D-05 Max=2.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.60D-06 Max=9.54D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.55D-06 Max=3.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.80D-07 Max=7.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 48 RMS=1.77D-07 Max=1.74D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=2.82D-08 Max=2.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.75D-09 Max=6.76D-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 -- -1.16853 -1.10706 -1.07029 -1.01061 -0.98581 Alpha occ. eigenvalues -- -0.89515 -0.84172 -0.77072 -0.74917 -0.70990 Alpha occ. eigenvalues -- -0.63034 -0.60555 -0.59937 -0.58706 -0.54690 Alpha occ. eigenvalues -- -0.53748 -0.52404 -0.51756 -0.50543 -0.48808 Alpha occ. eigenvalues -- -0.47134 -0.45173 -0.44213 -0.43243 -0.42516 Alpha occ. eigenvalues -- -0.40207 -0.36754 -0.35009 -0.30610 Alpha virt. eigenvalues -- -0.02899 -0.01531 0.02244 0.02901 0.04667 Alpha virt. eigenvalues -- 0.08530 0.10161 0.13437 0.13860 0.15261 Alpha virt. eigenvalues -- 0.16690 0.17284 0.18940 0.19504 0.19712 Alpha virt. eigenvalues -- 0.20956 0.21137 0.21375 0.21753 0.22193 Alpha virt. eigenvalues -- 0.22742 0.22857 0.23412 0.27489 0.28503 Alpha virt. eigenvalues -- 0.29034 0.29782 0.32663 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.344143 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.877247 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.015269 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.946503 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.343654 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.005874 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 0.842993 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.833338 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856607 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.327609 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.352215 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.833059 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 0.863696 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841468 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.828150 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.840433 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.828252 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.611465 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.608022 Mulliken charges: 1 1 C -0.344143 2 C 0.122753 3 C -0.015269 4 C 0.053497 5 C -0.343654 6 C -0.005874 7 H 0.157007 8 H 0.166662 9 H 0.143393 10 C -0.327609 11 C -0.352215 12 H 0.166941 13 H 0.136304 14 H 0.158532 15 H 0.171850 16 H 0.159567 17 S 1.171748 18 O -0.611465 19 O -0.608022 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.177481 2 C 0.266146 3 C -0.015269 4 C 0.053497 5 C -0.176714 6 C 0.130430 10 C -0.011035 11 C -0.021833 17 S 1.171748 18 O -0.611465 19 O -0.608022 APT charges: 1 1 C -0.344143 2 C 0.122753 3 C -0.015269 4 C 0.053497 5 C -0.343654 6 C -0.005874 7 H 0.157007 8 H 0.166662 9 H 0.143393 10 C -0.327609 11 C -0.352215 12 H 0.166941 13 H 0.136304 14 H 0.158532 15 H 0.171850 16 H 0.159567 17 S 1.171748 18 O -0.611465 19 O -0.608022 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.177481 2 C 0.266146 3 C -0.015269 4 C 0.053497 5 C -0.176714 6 C 0.130430 10 C -0.011035 11 C -0.021833 17 S 1.171748 18 O -0.611465 19 O -0.608022 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6822 Y= 0.9163 Z= 1.4118 Tot= 1.8161 N-N= 3.496408891474D+02 E-N=-6.277566590197D+02 KE=-3.449426832332D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 70.872 18.783 122.450 -18.235 -4.988 76.548 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 0.001409207 0.000063986 0.000862362 2 6 -0.000033447 0.000669849 -0.001770246 3 6 -0.002078216 0.000731909 0.000709599 4 6 -0.004793904 0.005669679 -0.001025903 5 6 0.000060903 0.000816337 -0.000741027 6 6 0.000128327 -0.000556761 -0.000909830 7 1 0.000015872 0.000056546 0.000090338 8 1 -0.000116481 0.000060746 0.000053461 9 1 -0.000567621 -0.000326398 0.000056437 10 6 -0.000137888 0.000094795 0.000061372 11 6 -0.030970914 0.021996685 -0.021686467 12 1 0.000108478 -0.000125433 -0.000168422 13 1 -0.000042422 0.000041513 -0.000024274 14 1 -0.002536690 0.000416797 -0.002398848 15 1 0.037299364 -0.028271997 0.025278132 16 1 0.000178664 0.000012402 0.000057680 17 16 0.002432662 0.000705062 0.000795167 18 8 -0.000234908 -0.000104307 0.000313768 19 8 -0.000120988 -0.001951409 0.000446702 ------------------------------------------------------------------- Cartesian Forces: Max 0.037299364 RMS 0.009212218 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.053163265 RMS 0.005817669 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07779 0.00241 0.01081 0.01187 0.01254 Eigenvalues --- 0.01698 0.01852 0.01927 0.01957 0.02059 Eigenvalues --- 0.02544 0.02993 0.04123 0.04353 0.04725 Eigenvalues --- 0.05367 0.07177 0.07915 0.08142 0.08541 Eigenvalues --- 0.08592 0.09749 0.10236 0.10405 0.10674 Eigenvalues --- 0.10752 0.14023 0.14681 0.15062 0.15796 Eigenvalues --- 0.17970 0.20331 0.22029 0.25920 0.26489 Eigenvalues --- 0.26844 0.27064 0.27330 0.27794 0.27937 Eigenvalues --- 0.29470 0.36709 0.37118 0.38787 0.44899 Eigenvalues --- 0.50177 0.53848 0.62604 0.74769 0.76490 Eigenvalues --- 0.82823 Eigenvectors required to have negative eigenvalues: R6 R19 D28 D36 R2 1 0.75385 -0.23887 0.19149 -0.18221 0.17142 D37 R1 R11 D1 D30 1 -0.16491 -0.16333 -0.15787 0.15142 0.13994 RFO step: Lambda0=3.067275419D-05 Lambda=-1.37478729D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02450597 RMS(Int)= 0.00568291 Iteration 2 RMS(Cart)= 0.00540295 RMS(Int)= 0.00001575 Iteration 3 RMS(Cart)= 0.00000441 RMS(Int)= 0.00001532 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001532 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63216 0.00030 0.00000 -0.00072 -0.00073 2.63143 R2 2.66453 -0.00070 0.00000 0.00036 0.00036 2.66489 R3 2.04929 -0.00007 0.00000 -0.00002 -0.00002 2.04927 R4 2.81134 0.00153 0.00000 0.00032 0.00031 2.81165 R5 2.06305 0.00027 0.00000 0.00014 0.00014 2.06319 R6 3.59163 0.00080 0.00000 0.03040 0.03040 3.62203 R7 2.80996 -0.00083 0.00000 0.00011 0.00011 2.81007 R8 2.53220 -0.00011 0.00000 -0.00002 -0.00002 2.53218 R9 2.79568 -0.00008 0.00000 -0.00009 -0.00008 2.79560 R10 2.53484 -0.00625 0.00000 -0.00006 -0.00006 2.53479 R11 2.62159 0.00058 0.00000 -0.00076 -0.00076 2.62083 R12 2.06063 -0.00013 0.00000 0.00002 0.00002 2.06065 R13 2.06060 -0.00006 0.00000 0.00004 0.00004 2.06064 R14 2.04208 -0.00010 0.00000 0.00013 0.00013 2.04221 R15 2.04386 -0.00005 0.00000 -0.00032 -0.00032 2.04354 R16 2.04097 -0.00261 0.00000 0.00010 0.00010 2.04108 R17 2.26767 -0.05316 0.00000 -0.25327 -0.25327 2.01440 R18 2.69534 -0.00019 0.00000 -0.00064 -0.00064 2.69470 R19 2.78080 0.00220 0.00000 -0.00065 -0.00065 2.78016 A1 2.05866 -0.00064 0.00000 -0.00004 -0.00006 2.05860 A2 2.11120 0.00022 0.00000 0.00025 0.00026 2.11146 A3 2.10175 0.00041 0.00000 -0.00014 -0.00013 2.10162 A4 2.08642 0.00005 0.00000 0.00102 0.00104 2.08747 A5 2.11130 0.00047 0.00000 -0.00014 -0.00013 2.11117 A6 1.70290 -0.00394 0.00000 -0.02342 -0.02342 1.67947 A7 2.04572 -0.00061 0.00000 -0.00025 -0.00029 2.04543 A8 1.61200 0.00371 0.00000 0.01483 0.01484 1.62684 A9 1.65869 0.00070 0.00000 0.00740 0.00738 1.66607 A10 2.01006 0.00006 0.00000 -0.00010 -0.00011 2.00994 A11 2.10673 0.00044 0.00000 -0.00051 -0.00050 2.10623 A12 2.16633 -0.00050 0.00000 0.00062 0.00063 2.16695 A13 2.01142 -0.00029 0.00000 -0.00006 -0.00006 2.01136 A14 2.15280 -0.00009 0.00000 0.00085 0.00085 2.15365 A15 2.11886 0.00038 0.00000 -0.00078 -0.00078 2.11808 A16 2.08798 0.00017 0.00000 0.00097 0.00097 2.08895 A17 2.02897 0.00000 0.00000 0.00000 -0.00001 2.02897 A18 2.10212 -0.00022 0.00000 0.00005 0.00005 2.10217 A19 2.08930 0.00041 0.00000 0.00010 0.00010 2.08940 A20 2.08359 -0.00021 0.00000 -0.00027 -0.00026 2.08333 A21 2.10311 -0.00015 0.00000 0.00023 0.00023 2.10333 A22 2.15561 0.00013 0.00000 -0.00045 -0.00045 2.15516 A23 2.15401 -0.00022 0.00000 0.00086 0.00086 2.15487 A24 1.97356 0.00010 0.00000 -0.00042 -0.00042 1.97315 A25 2.15194 0.00456 0.00000 -0.00215 -0.00215 2.14978 A26 2.15883 -0.00431 0.00000 0.00225 0.00225 2.16107 A27 1.97238 -0.00026 0.00000 -0.00009 -0.00009 1.97229 A28 2.28108 0.00032 0.00000 0.00171 0.00171 2.28278 A29 2.08873 0.00127 0.00000 0.00603 0.00603 2.09476 D1 -0.53215 -0.00058 0.00000 0.00164 0.00164 -0.53051 D2 2.91688 -0.00012 0.00000 -0.00068 -0.00067 2.91621 D3 1.16203 0.00144 0.00000 0.00540 0.00539 1.16742 D4 2.77167 -0.00054 0.00000 0.00114 0.00114 2.77281 D5 -0.06249 -0.00008 0.00000 -0.00118 -0.00117 -0.06366 D6 -1.81734 0.00148 0.00000 0.00490 0.00489 -1.81244 D7 0.02253 0.00081 0.00000 0.00086 0.00086 0.02338 D8 -2.99120 0.00035 0.00000 0.00032 0.00032 -2.99089 D9 3.00281 0.00075 0.00000 0.00139 0.00139 3.00420 D10 -0.01092 0.00029 0.00000 0.00085 0.00085 -0.01007 D11 0.51228 -0.00001 0.00000 -0.00260 -0.00260 0.50968 D12 -2.61714 -0.00018 0.00000 -0.00353 -0.00353 -2.62067 D13 -2.92539 -0.00027 0.00000 -0.00036 -0.00036 -2.92575 D14 0.22837 -0.00044 0.00000 -0.00129 -0.00129 0.22709 D15 -1.23432 0.00239 0.00000 0.01573 0.01573 -1.21859 D16 1.91945 0.00222 0.00000 0.01480 0.01480 1.93425 D17 -1.10330 0.00088 0.00000 -0.00567 -0.00562 -1.10892 D18 0.99492 0.00110 0.00000 -0.00493 -0.00503 0.98989 D19 3.04716 0.00100 0.00000 -0.00270 -0.00265 3.04452 D20 -0.01311 0.00071 0.00000 0.00112 0.00112 -0.01198 D21 -3.13876 0.00023 0.00000 0.00065 0.00065 -3.13811 D22 3.11584 0.00089 0.00000 0.00208 0.00208 3.11792 D23 -0.00981 0.00042 0.00000 0.00160 0.00161 -0.00820 D24 -0.02158 0.00012 0.00000 0.00065 0.00065 -0.02093 D25 3.12209 0.00017 0.00000 0.00064 0.00064 3.12273 D26 3.13332 -0.00007 0.00000 -0.00036 -0.00036 3.13296 D27 -0.00619 -0.00002 0.00000 -0.00037 -0.00037 -0.00656 D28 -0.47620 -0.00057 0.00000 0.00126 0.00126 -0.47494 D29 3.04047 -0.00037 0.00000 -0.00160 -0.00160 3.03888 D30 2.64978 -0.00011 0.00000 0.00174 0.00174 2.65153 D31 -0.11673 0.00009 0.00000 -0.00112 -0.00112 -0.11784 D32 -3.13871 0.00023 0.00000 0.00015 0.00015 -3.13857 D33 -0.00745 0.00019 0.00000 0.00065 0.00065 -0.00680 D34 0.01977 -0.00026 0.00000 -0.00036 -0.00036 0.01941 D35 -3.13214 -0.00031 0.00000 0.00014 0.00014 -3.13201 D36 0.49151 -0.00004 0.00000 -0.00234 -0.00234 0.48917 D37 -2.77940 0.00042 0.00000 -0.00183 -0.00183 -2.78123 D38 -3.04108 -0.00018 0.00000 0.00064 0.00064 -3.04044 D39 -0.02880 0.00027 0.00000 0.00115 0.00115 -0.02765 D40 -1.87884 0.00069 0.00000 0.01777 0.01777 -1.86107 Item Value Threshold Converged? Maximum Force 0.053163 0.000450 NO RMS Force 0.005818 0.000300 NO Maximum Displacement 0.136751 0.001800 NO RMS Displacement 0.028855 0.001200 NO Predicted change in Energy=-7.315801D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.353885 -2.077055 0.601727 2 6 0 -0.870494 -1.416622 -0.510021 3 6 0 -1.391240 -0.030417 -0.365153 4 6 0 -0.748174 0.777970 0.704529 5 6 0 0.302910 0.080121 1.477034 6 6 0 0.257976 -1.299939 1.606903 7 1 0 -2.833851 -0.180102 -1.932837 8 1 0 -0.285036 -3.159017 0.626109 9 1 0 -1.163190 -1.968554 -1.405407 10 6 0 -2.379404 0.414535 -1.153235 11 6 0 -1.092099 2.044827 0.980229 12 1 0 0.853927 0.685270 2.197626 13 1 0 0.793957 -1.797662 2.415643 14 1 0 -0.620686 2.629658 1.756334 15 1 0 -1.848528 2.581929 0.455212 16 1 0 -2.803095 1.406459 -1.075842 17 16 0 1.644473 0.109034 -0.425953 18 8 0 1.913509 1.496198 -0.617793 19 8 0 0.816007 -0.825856 -1.203154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392495 0.000000 3 C 2.489918 1.487861 0.000000 4 C 2.883956 2.511241 1.487025 0.000000 5 C 2.418875 2.750547 2.505198 1.479370 0.000000 6 C 1.410199 2.401754 2.867159 2.478774 1.386885 7 H 4.021527 2.721794 2.135689 3.496234 4.640497 8 H 1.084424 2.160901 3.463297 3.964911 3.400261 9 H 2.166872 1.091795 2.211450 3.488189 3.828183 10 C 3.659323 2.458388 1.339971 2.498857 3.771599 11 C 4.204538 3.775127 2.491220 1.341351 2.460272 12 H 3.411179 3.837047 3.481497 2.191953 1.090448 13 H 2.164693 3.387492 3.953615 3.455425 2.155965 14 H 4.853602 4.644476 3.488619 2.133376 2.726018 15 H 4.895055 4.228077 2.776052 2.127723 3.454251 16 H 4.576870 3.467692 2.136123 2.790595 4.233629 17 S 3.135052 2.942745 3.039522 2.729509 2.328516 18 O 4.404140 4.030733 3.649075 3.057604 2.997933 19 O 2.488322 1.916696 2.491367 2.942477 2.875321 6 7 8 9 10 6 C 0.000000 7 H 4.831478 0.000000 8 H 2.170943 4.681731 0.000000 9 H 3.397170 2.503568 2.513049 0.000000 10 C 4.184919 1.080692 4.508073 2.687356 0.000000 11 C 3.660995 4.058320 5.277950 4.669426 2.977696 12 H 2.155264 5.604400 4.306442 4.908501 4.664332 13 H 1.090443 5.889548 2.493982 4.296516 5.263167 14 H 4.029405 5.138369 5.907524 5.606645 4.057764 15 H 4.564279 3.781858 5.952494 4.963717 2.750732 16 H 4.887929 1.803486 5.484599 3.766777 1.081395 17 S 2.835504 4.733887 3.938274 3.627488 4.100470 18 O 3.938076 5.203533 5.296406 4.700098 4.459349 19 O 2.903889 3.777685 3.162616 2.294316 3.428077 11 12 13 14 15 11 C 0.000000 12 H 2.667859 0.000000 13 H 4.514681 2.493206 0.000000 14 H 1.080091 2.479893 4.694365 0.000000 15 H 1.065976 3.733174 5.477849 1.789635 0.000000 16 H 2.749990 4.960798 5.949423 3.778934 2.153382 17 S 3.635034 2.800031 3.526122 4.030740 4.369521 18 O 3.447949 3.115590 4.615695 3.652856 4.059936 19 O 4.080301 3.721591 3.747077 4.771083 4.632809 16 17 18 19 16 H 0.000000 17 S 4.678303 0.000000 18 O 4.739643 1.425976 0.000000 19 O 4.254096 1.471196 2.634216 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.409724 2.053253 0.578839 2 6 0 0.914413 1.385699 -0.534130 3 6 0 1.419326 -0.006405 -0.389771 4 6 0 0.770730 -0.806119 0.683087 5 6 0 -0.269204 -0.095184 1.458743 6 6 0 -0.207538 1.284376 1.587045 7 1 0 2.857809 0.124749 -1.962899 8 1 0 0.353714 3.135974 0.602376 9 1 0 1.210286 1.933273 -1.431146 10 6 0 2.399266 -0.463735 -1.181029 11 6 0 1.100724 -2.076673 0.958806 12 1 0 -0.824650 -0.693097 2.181968 13 1 0 -0.734633 1.789166 2.397245 14 1 0 0.625319 -2.655154 1.737232 15 1 0 1.848832 -2.623160 0.431557 16 1 0 2.811526 -1.460506 -1.104187 17 16 0 -1.618023 -0.110135 -0.439270 18 8 0 -1.904087 -1.494218 -0.628712 19 8 0 -0.781474 0.814173 -1.220459 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2951763 1.1006907 0.9372303 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5663411778 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\jdn15\Desktop\Gauss\EX3\EXOTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999890 -0.011694 -0.001447 -0.009040 Ang= -1.70 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) = 0.963184414013E-02 A.U. after 16 cycles NFock= 15 Conv=0.40D-08 -V/T= 1.0003 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 0.000150133 0.000008486 -0.000025656 2 6 -0.000362130 0.000125450 -0.000244448 3 6 -0.000201442 -0.000021341 0.000135034 4 6 0.000412839 -0.000765597 0.000028251 5 6 0.000028904 -0.000026515 -0.000003698 6 6 -0.000035148 -0.000007555 0.000022584 7 1 -0.000003800 0.000000663 0.000003482 8 1 -0.000000353 0.000002231 -0.000007091 9 1 -0.000091867 -0.000029845 0.000028878 10 6 -0.000021699 -0.000011973 0.000024653 11 6 0.004215523 -0.002927363 0.002991688 12 1 0.000007514 -0.000001184 -0.000007584 13 1 0.000000275 0.000006316 0.000005916 14 1 0.000266720 0.000095741 0.000324847 15 1 -0.004953299 0.003604912 -0.003388863 16 1 0.000014479 0.000059166 0.000032781 17 16 0.000262514 0.000080854 -0.000194210 18 8 -0.000089875 0.000038137 0.000066342 19 8 0.000400712 -0.000230583 0.000207093 ------------------------------------------------------------------- Cartesian Forces: Max 0.004953299 RMS 0.001227900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007000374 RMS 0.000761585 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.07780 0.00241 0.01081 0.01186 0.01253 Eigenvalues --- 0.01698 0.01851 0.01927 0.01957 0.02059 Eigenvalues --- 0.02544 0.02993 0.04123 0.04353 0.04725 Eigenvalues --- 0.05366 0.07176 0.07915 0.08142 0.08542 Eigenvalues --- 0.08592 0.09880 0.10251 0.10418 0.10682 Eigenvalues --- 0.10753 0.14022 0.14681 0.15060 0.15803 Eigenvalues --- 0.17988 0.22024 0.24192 0.25920 0.26489 Eigenvalues --- 0.26844 0.27088 0.27362 0.27794 0.27938 Eigenvalues --- 0.29473 0.36714 0.37122 0.38789 0.44899 Eigenvalues --- 0.50177 0.53848 0.62606 0.74824 0.76493 Eigenvalues --- 0.82836 Eigenvectors required to have negative eigenvalues: R6 R19 D28 D36 R2 1 0.75393 -0.23887 0.19152 -0.18217 0.17142 D37 R1 R11 D1 D30 1 -0.16490 -0.16326 -0.15789 0.15147 0.13998 RFO step: Lambda0=4.945132783D-07 Lambda=-2.22324906D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00476256 RMS(Int)= 0.00001813 Iteration 2 RMS(Cart)= 0.00003647 RMS(Int)= 0.00000157 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000157 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63143 0.00004 0.00000 0.00058 0.00058 2.63201 R2 2.66489 0.00002 0.00000 -0.00026 -0.00026 2.66463 R3 2.04927 0.00000 0.00000 0.00003 0.00003 2.04930 R4 2.81165 0.00008 0.00000 -0.00044 -0.00044 2.81121 R5 2.06319 0.00002 0.00000 -0.00016 -0.00016 2.06303 R6 3.62203 0.00044 0.00000 0.00272 0.00272 3.62475 R7 2.81007 -0.00008 0.00000 -0.00011 -0.00010 2.80997 R8 2.53218 -0.00001 0.00000 0.00003 0.00003 2.53221 R9 2.79560 0.00004 0.00000 0.00007 0.00007 2.79567 R10 2.53479 0.00084 0.00000 -0.00001 -0.00001 2.53478 R11 2.62083 0.00001 0.00000 0.00062 0.00062 2.62145 R12 2.06065 0.00000 0.00000 -0.00001 -0.00001 2.06063 R13 2.06064 0.00000 0.00000 -0.00004 -0.00004 2.06060 R14 2.04221 0.00000 0.00000 -0.00016 -0.00016 2.04205 R15 2.04354 0.00005 0.00000 0.00039 0.00039 2.04393 R16 2.04108 0.00040 0.00000 -0.00023 -0.00023 2.04085 R17 2.01440 0.00700 0.00000 0.02987 0.02987 2.04427 R18 2.69470 0.00001 0.00000 0.00062 0.00062 2.69532 R19 2.78016 0.00011 0.00000 0.00041 0.00041 2.78057 A1 2.05860 0.00002 0.00000 0.00014 0.00014 2.05874 A2 2.11146 -0.00002 0.00000 -0.00026 -0.00026 2.11120 A3 2.10162 0.00001 0.00000 0.00008 0.00008 2.10171 A4 2.08747 -0.00007 0.00000 -0.00073 -0.00072 2.08674 A5 2.11117 0.00003 0.00000 0.00017 0.00018 2.11135 A6 1.67947 -0.00035 0.00000 -0.00606 -0.00606 1.67341 A7 2.04543 0.00002 0.00000 0.00032 0.00032 2.04574 A8 1.62684 0.00041 0.00000 0.00477 0.00477 1.63161 A9 1.66607 0.00003 0.00000 0.00230 0.00230 1.66837 A10 2.00994 0.00003 0.00000 0.00017 0.00017 2.01011 A11 2.10623 0.00012 0.00000 0.00067 0.00067 2.10690 A12 2.16695 -0.00015 0.00000 -0.00084 -0.00084 2.16611 A13 2.01136 0.00002 0.00000 0.00014 0.00014 2.01149 A14 2.15365 -0.00020 0.00000 -0.00105 -0.00105 2.15260 A15 2.11808 0.00018 0.00000 0.00091 0.00091 2.11898 A16 2.08895 -0.00004 0.00000 -0.00096 -0.00096 2.08799 A17 2.02897 0.00002 0.00000 0.00005 0.00005 2.02902 A18 2.10217 0.00001 0.00000 0.00002 0.00001 2.10218 A19 2.08940 0.00001 0.00000 -0.00005 -0.00005 2.08935 A20 2.08333 0.00000 0.00000 0.00018 0.00018 2.08350 A21 2.10333 -0.00001 0.00000 -0.00019 -0.00019 2.10314 A22 2.15516 0.00003 0.00000 0.00054 0.00054 2.15570 A23 2.15487 -0.00006 0.00000 -0.00107 -0.00107 2.15380 A24 1.97315 0.00003 0.00000 0.00053 0.00053 1.97368 A25 2.14978 -0.00028 0.00000 0.00281 0.00281 2.15260 A26 2.16107 0.00024 0.00000 -0.00303 -0.00303 2.15804 A27 1.97229 0.00004 0.00000 0.00022 0.00022 1.97251 A28 2.28278 0.00000 0.00000 -0.00156 -0.00156 2.28123 A29 2.09476 0.00039 0.00000 0.00132 0.00132 2.09608 D1 -0.53051 -0.00004 0.00000 -0.00074 -0.00075 -0.53125 D2 2.91621 0.00004 0.00000 0.00008 0.00008 2.91629 D3 1.16742 0.00021 0.00000 0.00112 0.00112 1.16855 D4 2.77281 -0.00007 0.00000 -0.00050 -0.00050 2.77232 D5 -0.06366 0.00000 0.00000 0.00033 0.00033 -0.06333 D6 -1.81244 0.00018 0.00000 0.00137 0.00137 -1.81107 D7 0.02338 0.00005 0.00000 -0.00085 -0.00085 0.02253 D8 -2.99089 0.00001 0.00000 -0.00029 -0.00029 -2.99118 D9 3.00420 0.00007 0.00000 -0.00113 -0.00113 3.00307 D10 -0.01007 0.00004 0.00000 -0.00057 -0.00057 -0.01064 D11 0.50968 0.00001 0.00000 0.00110 0.00110 0.51078 D12 -2.62067 0.00000 0.00000 0.00182 0.00182 -2.61885 D13 -2.92575 -0.00006 0.00000 0.00029 0.00029 -2.92546 D14 0.22709 -0.00007 0.00000 0.00102 0.00101 0.22810 D15 -1.21859 0.00019 0.00000 0.00545 0.00545 -1.21314 D16 1.93425 0.00018 0.00000 0.00617 0.00617 1.94042 D17 -1.10892 -0.00002 0.00000 -0.01096 -0.01095 -1.11988 D18 0.98989 -0.00008 0.00000 -0.01171 -0.01172 0.97817 D19 3.04452 0.00000 0.00000 -0.01047 -0.01047 3.03405 D20 -0.01198 0.00002 0.00000 0.00003 0.00004 -0.01195 D21 -3.13811 0.00001 0.00000 0.00067 0.00067 -3.13743 D22 3.11792 0.00003 0.00000 -0.00070 -0.00070 3.11722 D23 -0.00820 0.00002 0.00000 -0.00007 -0.00007 -0.00827 D24 -0.02093 0.00001 0.00000 -0.00039 -0.00039 -0.02132 D25 3.12273 0.00001 0.00000 -0.00031 -0.00031 3.12242 D26 3.13296 0.00000 0.00000 0.00039 0.00039 3.13335 D27 -0.00656 0.00000 0.00000 0.00048 0.00048 -0.00609 D28 -0.47494 -0.00003 0.00000 -0.00156 -0.00156 -0.47650 D29 3.03888 -0.00001 0.00000 0.00095 0.00095 3.03983 D30 2.65153 -0.00003 0.00000 -0.00220 -0.00220 2.64933 D31 -0.11784 -0.00001 0.00000 0.00031 0.00031 -0.11753 D32 -3.13857 0.00000 0.00000 -0.00017 -0.00017 -3.13873 D33 -0.00680 0.00001 0.00000 -0.00069 -0.00069 -0.00749 D34 0.01941 -0.00001 0.00000 0.00052 0.00052 0.01993 D35 -3.13201 0.00000 0.00000 0.00000 0.00000 -3.13201 D36 0.48917 0.00000 0.00000 0.00199 0.00199 0.49115 D37 -2.78123 0.00004 0.00000 0.00145 0.00145 -2.77979 D38 -3.04044 -0.00002 0.00000 -0.00064 -0.00064 -3.04107 D39 -0.02765 0.00002 0.00000 -0.00117 -0.00117 -0.02882 D40 -1.86107 0.00024 0.00000 0.01595 0.01595 -1.84512 Item Value Threshold Converged? Maximum Force 0.007000 0.000450 NO RMS Force 0.000762 0.000300 NO Maximum Displacement 0.021354 0.001800 NO RMS Displacement 0.004761 0.001200 NO Predicted change in Energy=-1.111054D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.354067 -2.077333 0.600765 2 6 0 -0.870109 -1.416183 -0.511205 3 6 0 -1.390219 -0.030126 -0.365008 4 6 0 -0.746175 0.777516 0.704571 5 6 0 0.305458 0.079195 1.475972 6 6 0 0.258347 -1.301096 1.606091 7 1 0 -2.835726 -0.176863 -1.930640 8 1 0 -0.286055 -3.159376 0.624682 9 1 0 -1.163292 -1.967559 -1.406667 10 6 0 -2.379448 0.416183 -1.151014 11 6 0 -1.091108 2.044001 0.980703 12 1 0 0.856476 0.683695 2.197095 13 1 0 0.793574 -1.799337 2.414987 14 1 0 -0.621594 2.631429 1.755831 15 1 0 -1.859828 2.585966 0.446290 16 1 0 -2.801866 1.408662 -1.070977 17 16 0 1.648535 0.108156 -0.423265 18 8 0 1.906363 1.497185 -0.619378 19 8 0 0.823814 -0.833335 -1.196884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392802 0.000000 3 C 2.489455 1.487629 0.000000 4 C 2.883520 2.511132 1.486970 0.000000 5 C 2.419003 2.750815 2.505290 1.479406 0.000000 6 C 1.410062 2.401999 2.866769 2.478393 1.387211 7 H 4.022242 2.722932 2.135936 3.495912 4.640862 8 H 1.084442 2.161037 3.462783 3.964494 3.400430 9 H 2.167183 1.091707 2.211378 3.488087 3.828320 10 C 3.659033 2.458663 1.339990 2.498267 3.771384 11 C 4.203924 3.774587 2.490464 1.341347 2.460925 12 H 3.411299 3.837378 3.481602 2.192013 1.090441 13 H 2.164663 3.387809 3.953155 3.454927 2.156129 14 H 4.855738 4.645898 3.488928 2.134868 2.729770 15 H 4.902809 4.232438 2.778971 2.139492 3.468805 16 H 4.575872 3.467676 2.135709 2.788688 4.232008 17 S 3.136147 2.945320 3.042456 2.730329 2.326327 18 O 4.401758 4.025942 3.642092 3.050693 2.994009 19 O 2.483239 1.918136 2.497820 2.945376 2.871509 6 7 8 9 10 6 C 0.000000 7 H 4.831734 0.000000 8 H 2.170885 4.682507 0.000000 9 H 3.397344 2.505628 2.513235 0.000000 10 C 4.184333 1.080606 4.507772 2.688237 0.000000 11 C 3.660849 4.056088 5.277309 4.668765 2.975539 12 H 2.155560 5.604562 4.306629 4.908739 4.663969 13 H 1.090424 5.889713 2.494093 4.296821 5.262411 14 H 4.032552 5.136044 5.909781 5.607631 4.055504 15 H 4.576140 3.772982 5.959659 4.965199 2.743965 16 H 4.886142 1.803900 5.483752 3.767822 1.081600 17 S 2.834943 4.739410 3.939238 3.630709 4.104771 18 O 3.936884 5.197043 5.295087 4.695430 4.451896 19 O 2.897451 3.789668 3.156007 2.297622 3.438646 11 12 13 14 15 11 C 0.000000 12 H 2.668919 0.000000 13 H 4.514471 2.493367 0.000000 14 H 1.079971 2.484568 4.697752 0.000000 15 H 1.081783 3.749969 5.490647 1.802828 0.000000 16 H 2.745859 4.958764 5.947301 3.773538 2.139060 17 S 3.636519 2.797300 3.524935 4.033467 4.382269 18 O 3.441526 3.113929 4.616572 3.649479 4.062671 19 O 4.085080 3.717733 3.738942 4.776224 4.646889 16 17 18 19 16 H 0.000000 17 S 4.681551 0.000000 18 O 4.730666 1.426302 0.000000 19 O 4.264735 1.471413 2.633771 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.393361 2.056269 0.576992 2 6 0 0.903464 1.392206 -0.535982 3 6 0 1.419558 0.004627 -0.389999 4 6 0 0.776533 -0.799725 0.682669 5 6 0 -0.270193 -0.097127 1.456855 6 6 0 -0.218151 1.283147 1.585264 7 1 0 2.860200 0.144917 -1.960696 8 1 0 0.328950 3.138553 0.599926 9 1 0 1.195391 1.941630 -1.433054 10 6 0 2.404651 -0.445774 -1.178860 11 6 0 1.118282 -2.067019 0.959048 12 1 0 -0.820719 -0.699027 2.180524 13 1 0 -0.749001 1.784027 2.395415 14 1 0 0.649500 -2.652053 1.736426 15 1 0 1.883414 -2.612077 0.422634 16 1 0 2.824109 -1.439533 -1.099144 17 16 0 -1.619810 -0.123825 -0.437774 18 8 0 -1.882820 -1.512224 -0.631451 19 8 0 -0.794668 0.814116 -1.215247 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2953563 1.1016490 0.9365392 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5524581502 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\jdn15\Desktop\Gauss\EX3\EXOTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.000050 -0.000030 -0.004309 Ang= -0.49 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) = 0.953767101288E-02 A.U. after 15 cycles NFock= 14 Conv=0.35D-08 -V/T= 1.0003 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 -0.000013992 0.000003994 -0.000020328 2 6 -0.000023980 -0.000022664 0.000004538 3 6 -0.000028039 0.000006915 0.000016554 4 6 -0.000018546 0.000076637 0.000006614 5 6 -0.000019021 -0.000023259 0.000028456 6 6 0.000002171 0.000032584 0.000021832 7 1 0.000000350 -0.000000291 0.000000469 8 1 0.000001684 0.000000919 -0.000001272 9 1 -0.000010508 -0.000007492 0.000001268 10 6 -0.000008104 0.000008298 0.000002059 11 6 -0.000699193 0.000479961 -0.000498612 12 1 -0.000000765 0.000001487 -0.000002349 13 1 0.000000363 0.000000267 -0.000000345 14 1 -0.000029166 -0.000015771 -0.000036376 15 1 0.000769859 -0.000531355 0.000542580 16 1 -0.000003363 -0.000015532 -0.000010957 17 16 0.000000124 0.000025337 -0.000002660 18 8 0.000005276 -0.000004966 -0.000003687 19 8 0.000074850 -0.000015069 -0.000047782 ------------------------------------------------------------------- Cartesian Forces: Max 0.000769859 RMS 0.000194736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001081311 RMS 0.000117060 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.07762 0.00241 0.00748 0.01084 0.01232 Eigenvalues --- 0.01691 0.01842 0.01926 0.01956 0.02058 Eigenvalues --- 0.02530 0.02993 0.04120 0.04350 0.04718 Eigenvalues --- 0.05353 0.07179 0.07915 0.08145 0.08544 Eigenvalues --- 0.08589 0.09956 0.10266 0.10438 0.10689 Eigenvalues --- 0.10753 0.14023 0.14681 0.15058 0.15813 Eigenvalues --- 0.17990 0.22024 0.25920 0.26488 0.26638 Eigenvalues --- 0.26846 0.27214 0.27753 0.27815 0.27963 Eigenvalues --- 0.29473 0.36715 0.37141 0.38794 0.44900 Eigenvalues --- 0.50177 0.53848 0.62606 0.74864 0.76494 Eigenvalues --- 0.82837 Eigenvectors required to have negative eigenvalues: R6 R19 D28 D36 R2 1 0.75410 -0.23894 0.19148 -0.18217 0.17137 D37 R1 R11 D1 D30 1 -0.16494 -0.16321 -0.15777 0.15166 0.13981 RFO step: Lambda0=7.770512680D-08 Lambda=-4.74872161D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00095389 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63201 -0.00001 0.00000 0.00010 0.00010 2.63212 R2 2.66463 0.00002 0.00000 -0.00005 -0.00005 2.66458 R3 2.04930 0.00000 0.00000 0.00000 0.00000 2.04929 R4 2.81121 0.00003 0.00000 0.00009 0.00009 2.81130 R5 2.06303 0.00001 0.00000 0.00000 0.00000 2.06303 R6 3.62475 0.00009 0.00000 -0.00020 -0.00020 3.62455 R7 2.80997 0.00004 0.00000 0.00000 0.00000 2.80996 R8 2.53221 0.00001 0.00000 -0.00001 -0.00001 2.53221 R9 2.79567 0.00000 0.00000 0.00001 0.00001 2.79568 R10 2.53478 -0.00007 0.00000 0.00006 0.00006 2.53484 R11 2.62145 -0.00003 0.00000 0.00007 0.00007 2.62151 R12 2.06063 0.00000 0.00000 0.00000 0.00000 2.06063 R13 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R14 2.04205 0.00000 0.00000 0.00003 0.00003 2.04208 R15 2.04393 -0.00001 0.00000 -0.00007 -0.00007 2.04385 R16 2.04085 -0.00005 0.00000 0.00011 0.00011 2.04096 R17 2.04427 -0.00108 0.00000 -0.00420 -0.00420 2.04008 R18 2.69532 0.00000 0.00000 0.00004 0.00004 2.69536 R19 2.78057 0.00001 0.00000 0.00016 0.00016 2.78073 A1 2.05874 0.00002 0.00000 -0.00004 -0.00004 2.05870 A2 2.11120 -0.00001 0.00000 -0.00002 -0.00002 2.11119 A3 2.10171 -0.00001 0.00000 0.00004 0.00004 2.10175 A4 2.08674 -0.00002 0.00000 -0.00026 -0.00026 2.08648 A5 2.11135 0.00000 0.00000 0.00009 0.00009 2.11144 A6 1.67341 0.00001 0.00000 -0.00049 -0.00049 1.67292 A7 2.04574 0.00002 0.00000 -0.00002 -0.00002 2.04572 A8 1.63161 0.00003 0.00000 0.00105 0.00105 1.63266 A9 1.66837 -0.00003 0.00000 0.00011 0.00011 1.66848 A10 2.01011 -0.00001 0.00000 0.00001 0.00001 2.01013 A11 2.10690 -0.00002 0.00000 -0.00020 -0.00020 2.10670 A12 2.16611 0.00003 0.00000 0.00018 0.00018 2.16629 A13 2.01149 0.00001 0.00000 -0.00008 -0.00008 2.01141 A14 2.15260 0.00004 0.00000 0.00020 0.00020 2.15280 A15 2.11898 -0.00004 0.00000 -0.00012 -0.00012 2.11886 A16 2.08799 0.00000 0.00000 -0.00005 -0.00005 2.08794 A17 2.02902 0.00000 0.00000 -0.00002 -0.00002 2.02900 A18 2.10218 0.00000 0.00000 -0.00006 -0.00006 2.10213 A19 2.08935 0.00000 0.00000 -0.00002 -0.00002 2.08933 A20 2.08350 0.00000 0.00000 0.00003 0.00003 2.08353 A21 2.10314 0.00000 0.00000 -0.00002 -0.00002 2.10313 A22 2.15570 -0.00001 0.00000 -0.00009 -0.00009 2.15562 A23 2.15380 0.00002 0.00000 0.00020 0.00020 2.15400 A24 1.97368 -0.00001 0.00000 -0.00011 -0.00011 1.97356 A25 2.15260 0.00001 0.00000 -0.00065 -0.00065 2.15195 A26 2.15804 0.00001 0.00000 0.00081 0.00081 2.15885 A27 1.97251 -0.00002 0.00000 -0.00016 -0.00016 1.97235 A28 2.28123 0.00000 0.00000 -0.00021 -0.00021 2.28101 A29 2.09608 0.00003 0.00000 -0.00016 -0.00016 2.09592 D1 -0.53125 -0.00001 0.00000 -0.00051 -0.00051 -0.53177 D2 2.91629 0.00001 0.00000 0.00022 0.00022 2.91651 D3 1.16855 0.00004 0.00000 0.00038 0.00038 1.16892 D4 2.77232 -0.00001 0.00000 -0.00037 -0.00037 2.77195 D5 -0.06333 0.00001 0.00000 0.00037 0.00037 -0.06296 D6 -1.81107 0.00003 0.00000 0.00052 0.00052 -1.81055 D7 0.02253 0.00000 0.00000 -0.00014 -0.00014 0.02239 D8 -2.99118 0.00000 0.00000 -0.00006 -0.00006 -2.99124 D9 3.00307 0.00001 0.00000 -0.00030 -0.00029 3.00277 D10 -0.01064 0.00001 0.00000 -0.00021 -0.00021 -0.01085 D11 0.51078 0.00001 0.00000 0.00095 0.00095 0.51173 D12 -2.61885 0.00001 0.00000 0.00135 0.00135 -2.61750 D13 -2.92546 -0.00001 0.00000 0.00026 0.00026 -2.92519 D14 0.22810 -0.00001 0.00000 0.00066 0.00066 0.22877 D15 -1.21314 -0.00002 0.00000 0.00094 0.00094 -1.21219 D16 1.94042 -0.00002 0.00000 0.00134 0.00134 1.94177 D17 -1.11988 -0.00001 0.00000 -0.00190 -0.00190 -1.12178 D18 0.97817 -0.00003 0.00000 -0.00206 -0.00206 0.97610 D19 3.03405 -0.00001 0.00000 -0.00192 -0.00192 3.03213 D20 -0.01195 -0.00001 0.00000 -0.00069 -0.00069 -0.01264 D21 -3.13743 -0.00001 0.00000 -0.00062 -0.00062 -3.13806 D22 3.11722 -0.00002 0.00000 -0.00111 -0.00111 3.11611 D23 -0.00827 -0.00001 0.00000 -0.00104 -0.00104 -0.00931 D24 -0.02132 0.00000 0.00000 -0.00033 -0.00033 -0.02165 D25 3.12242 0.00000 0.00000 -0.00033 -0.00033 3.12209 D26 3.13335 0.00000 0.00000 0.00011 0.00011 3.13346 D27 -0.00609 0.00000 0.00000 0.00011 0.00011 -0.00598 D28 -0.47650 0.00000 0.00000 0.00004 0.00004 -0.47646 D29 3.03983 0.00000 0.00000 0.00039 0.00039 3.04022 D30 2.64933 0.00000 0.00000 -0.00003 -0.00003 2.64930 D31 -0.11753 0.00000 0.00000 0.00033 0.00033 -0.11720 D32 -3.13873 -0.00001 0.00000 -0.00007 -0.00007 -3.13880 D33 -0.00749 0.00000 0.00000 -0.00012 -0.00012 -0.00761 D34 0.01993 0.00000 0.00000 0.00001 0.00001 0.01994 D35 -3.13201 0.00001 0.00000 -0.00004 -0.00004 -3.13206 D36 0.49115 0.00000 0.00000 0.00043 0.00043 0.49158 D37 -2.77979 0.00000 0.00000 0.00035 0.00035 -2.77943 D38 -3.04107 0.00000 0.00000 0.00007 0.00007 -3.04100 D39 -0.02882 0.00000 0.00000 -0.00001 -0.00001 -0.02884 D40 -1.84512 -0.00002 0.00000 0.00197 0.00197 -1.84315 Item Value Threshold Converged? Maximum Force 0.001081 0.000450 NO RMS Force 0.000117 0.000300 YES Maximum Displacement 0.004373 0.001800 NO RMS Displacement 0.000954 0.001200 YES Predicted change in Energy=-2.335508D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.354209 -2.077166 0.600512 2 6 0 -0.869605 -1.415892 -0.511751 3 6 0 -1.390135 -0.029973 -0.365274 4 6 0 -0.746126 0.777761 0.704253 5 6 0 0.305244 0.079301 1.475892 6 6 0 0.257769 -1.301002 1.606122 7 1 0 -2.836143 -0.177638 -1.930305 8 1 0 -0.286240 -3.159211 0.624365 9 1 0 -1.162618 -1.967146 -1.407346 10 6 0 -2.379993 0.415731 -1.150827 11 6 0 -1.090757 2.044371 0.980339 12 1 0 0.856032 0.683701 2.197274 13 1 0 0.792483 -1.799263 2.415342 14 1 0 -0.620737 2.631166 1.755721 15 1 0 -1.857514 2.586138 0.447398 16 1 0 -2.803173 1.407835 -1.070691 17 16 0 1.648740 0.108581 -0.422892 18 8 0 1.904916 1.497797 -0.620014 19 8 0 0.825144 -0.834314 -1.196165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392856 0.000000 3 C 2.489354 1.487675 0.000000 4 C 2.883569 2.511181 1.486967 0.000000 5 C 2.418992 2.750745 2.505223 1.479409 0.000000 6 C 1.410035 2.401990 2.866618 2.478392 1.387246 7 H 4.021597 2.722653 2.135900 3.495978 4.640745 8 H 1.084440 2.161073 3.462672 3.964546 3.400429 9 H 2.167285 1.091709 2.211406 3.488099 3.828267 10 C 3.658624 2.458563 1.339987 2.498381 3.771384 11 C 4.204027 3.774740 2.490624 1.341378 2.460872 12 H 3.411264 3.837308 3.481559 2.192001 1.090440 13 H 2.164657 3.387829 3.952977 3.454880 2.156147 14 H 4.855300 4.645648 3.488876 2.134577 2.729058 15 H 4.902018 4.232277 2.779014 2.138079 3.466922 16 H 4.575542 3.467641 2.135787 2.789061 4.232298 17 S 3.136343 2.945161 3.042577 2.730136 2.326203 18 O 4.401555 4.024832 3.640925 3.049616 2.993978 19 O 2.482661 1.918028 2.498961 2.946059 2.871390 6 7 8 9 10 6 C 0.000000 7 H 4.831206 0.000000 8 H 2.170883 4.681679 0.000000 9 H 3.397386 2.505296 2.513346 0.000000 10 C 4.183984 1.080623 4.507252 2.688104 0.000000 11 C 3.660825 4.056544 5.277426 4.668883 2.975982 12 H 2.155557 5.604550 4.306600 4.908689 4.664059 13 H 1.090422 5.889078 2.494133 4.296923 5.261973 14 H 4.031885 5.136555 5.909342 5.607415 4.056003 15 H 4.574594 3.774870 5.958964 4.965415 2.745537 16 H 4.885948 1.803816 5.483254 3.767659 1.081561 17 S 2.835246 4.740083 3.939462 3.630636 4.105474 18 O 3.937264 5.196306 5.295032 4.694197 4.451188 19 O 2.896986 3.791465 3.155099 2.297630 3.440577 11 12 13 14 15 11 C 0.000000 12 H 2.668771 0.000000 13 H 4.514349 2.493331 0.000000 14 H 1.080030 2.483634 4.696913 0.000000 15 H 1.079562 3.747621 5.488809 1.800932 0.000000 16 H 2.746684 4.959209 5.946986 3.774675 2.141789 17 S 3.636094 2.797216 3.525424 4.032408 4.380583 18 O 3.440048 3.114485 4.617520 3.647954 4.059524 19 O 4.085912 3.717627 3.738339 4.776375 4.647305 16 17 18 19 16 H 0.000000 17 S 4.682653 0.000000 18 O 4.730466 1.426325 0.000000 19 O 4.267044 1.471500 2.633742 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.393841 2.056041 0.577093 2 6 0 0.903171 1.391958 -0.536292 3 6 0 1.419464 0.004408 -0.390268 4 6 0 0.776363 -0.800110 0.682226 5 6 0 -0.269971 -0.097333 1.456784 6 6 0 -0.217339 1.282923 1.585530 7 1 0 2.860607 0.145652 -1.960371 8 1 0 0.329649 3.138334 0.600142 9 1 0 1.194999 1.941360 -1.433410 10 6 0 2.405103 -0.445419 -1.178771 11 6 0 1.117611 -2.067628 0.958346 12 1 0 -0.820350 -0.699165 2.180622 13 1 0 -0.747579 1.783773 2.396095 14 1 0 0.648244 -2.652081 1.735890 15 1 0 1.880687 -2.612515 0.423306 16 1 0 2.825166 -1.438887 -1.099131 17 16 0 -1.620045 -0.123816 -0.437370 18 8 0 -1.881635 -1.512334 -0.632285 19 8 0 -0.795885 0.815528 -1.214354 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2953131 1.1018137 0.9365068 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5573522646 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\jdn15\Desktop\Gauss\EX3\EXOTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000122 -0.000048 0.000028 Ang= -0.02 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) = 0.953546277401E-02 A.U. after 13 cycles NFock= 12 Conv=0.46D-08 -V/T= 1.0003 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 -0.000004371 0.000005837 -0.000002612 2 6 0.000006966 -0.000017087 0.000015557 3 6 -0.000006119 0.000000858 -0.000000423 4 6 0.000003213 -0.000003331 0.000002168 5 6 -0.000008780 -0.000005152 0.000010098 6 6 0.000006761 0.000007548 -0.000000226 7 1 -0.000000005 0.000000106 -0.000000076 8 1 -0.000001702 0.000000061 0.000001335 9 1 0.000004680 -0.000007129 0.000002278 10 6 0.000004829 0.000003395 -0.000003739 11 6 0.000012542 -0.000007437 0.000002448 12 1 0.000001922 -0.000000029 -0.000002311 13 1 0.000000897 -0.000000163 -0.000000810 14 1 0.000002638 -0.000000386 0.000003127 15 1 -0.000014959 0.000008413 -0.000010223 16 1 -0.000000225 0.000000642 0.000000550 17 16 -0.000013614 -0.000011265 0.000024621 18 8 0.000010146 -0.000005255 -0.000006222 19 8 -0.000004819 0.000030375 -0.000035541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035541 RMS 0.000009449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026063 RMS 0.000005522 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.07743 0.00114 0.01081 0.01202 0.01277 Eigenvalues --- 0.01695 0.01843 0.01927 0.01957 0.02058 Eigenvalues --- 0.02539 0.02992 0.04115 0.04348 0.04710 Eigenvalues --- 0.05360 0.07172 0.07908 0.08148 0.08542 Eigenvalues --- 0.08591 0.09933 0.10261 0.10431 0.10686 Eigenvalues --- 0.10753 0.14020 0.14681 0.15063 0.15814 Eigenvalues --- 0.17993 0.22031 0.25920 0.26488 0.26659 Eigenvalues --- 0.26846 0.27220 0.27766 0.27846 0.27981 Eigenvalues --- 0.29473 0.36715 0.37136 0.38798 0.44899 Eigenvalues --- 0.50177 0.53848 0.62606 0.74856 0.76494 Eigenvalues --- 0.82839 Eigenvectors required to have negative eigenvalues: R6 R19 D28 D36 R2 1 0.75563 -0.23924 0.19092 -0.18153 0.17148 D37 R1 R11 D1 D30 1 -0.16449 -0.16325 -0.15771 0.15163 0.13874 RFO step: Lambda0=1.369323890D-09 Lambda=-1.25986593D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00073953 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63212 0.00000 0.00000 0.00002 0.00002 2.63214 R2 2.66458 0.00001 0.00000 -0.00003 -0.00003 2.66455 R3 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R4 2.81130 0.00000 0.00000 0.00003 0.00003 2.81133 R5 2.06303 0.00000 0.00000 0.00001 0.00001 2.06304 R6 3.62455 0.00000 0.00000 -0.00034 -0.00034 3.62421 R7 2.80996 0.00000 0.00000 0.00001 0.00001 2.80997 R8 2.53221 0.00000 0.00000 -0.00001 -0.00001 2.53220 R9 2.79568 0.00000 0.00000 -0.00001 -0.00001 2.79567 R10 2.53484 0.00000 0.00000 0.00001 0.00001 2.53484 R11 2.62151 -0.00001 0.00000 0.00000 0.00000 2.62151 R12 2.06063 0.00000 0.00000 0.00000 0.00000 2.06064 R13 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R14 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R15 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 R16 2.04096 0.00000 0.00000 0.00002 0.00002 2.04098 R17 2.04008 0.00002 0.00000 0.00009 0.00009 2.04017 R18 2.69536 0.00000 0.00000 -0.00003 -0.00003 2.69533 R19 2.78073 0.00000 0.00000 0.00005 0.00005 2.78078 A1 2.05870 0.00000 0.00000 0.00001 0.00001 2.05871 A2 2.11119 0.00000 0.00000 -0.00001 -0.00001 2.11118 A3 2.10175 0.00000 0.00000 0.00001 0.00001 2.10175 A4 2.08648 0.00000 0.00000 -0.00007 -0.00007 2.08642 A5 2.11144 0.00000 0.00000 -0.00006 -0.00006 2.11137 A6 1.67292 0.00001 0.00000 0.00049 0.00049 1.67341 A7 2.04572 0.00000 0.00000 0.00007 0.00007 2.04579 A8 1.63266 -0.00001 0.00000 -0.00020 -0.00020 1.63246 A9 1.66848 0.00000 0.00000 -0.00012 -0.00012 1.66836 A10 2.01013 0.00000 0.00000 -0.00006 -0.00006 2.01007 A11 2.10670 0.00000 0.00000 0.00004 0.00004 2.10674 A12 2.16629 0.00000 0.00000 0.00002 0.00002 2.16631 A13 2.01141 0.00000 0.00000 0.00003 0.00003 2.01144 A14 2.15280 0.00000 0.00000 -0.00004 -0.00004 2.15276 A15 2.11886 0.00000 0.00000 0.00001 0.00001 2.11887 A16 2.08794 0.00000 0.00000 0.00009 0.00009 2.08803 A17 2.02900 0.00000 0.00000 -0.00001 -0.00001 2.02899 A18 2.10213 0.00000 0.00000 -0.00001 -0.00001 2.10212 A19 2.08933 0.00000 0.00000 -0.00002 -0.00002 2.08931 A20 2.08353 0.00000 0.00000 0.00002 0.00002 2.08355 A21 2.10313 0.00000 0.00000 0.00000 0.00000 2.10313 A22 2.15562 0.00000 0.00000 0.00000 0.00000 2.15561 A23 2.15400 0.00000 0.00000 0.00001 0.00001 2.15401 A24 1.97356 0.00000 0.00000 0.00000 0.00000 1.97356 A25 2.15195 0.00000 0.00000 -0.00003 -0.00003 2.15191 A26 2.15885 0.00000 0.00000 0.00001 0.00001 2.15886 A27 1.97235 0.00000 0.00000 0.00002 0.00002 1.97238 A28 2.28101 0.00000 0.00000 0.00011 0.00011 2.28112 A29 2.09592 -0.00002 0.00000 -0.00007 -0.00007 2.09585 D1 -0.53177 0.00000 0.00000 -0.00012 -0.00012 -0.53188 D2 2.91651 0.00000 0.00000 0.00008 0.00008 2.91659 D3 1.16892 0.00000 0.00000 -0.00007 -0.00007 1.16885 D4 2.77195 0.00000 0.00000 -0.00023 -0.00023 2.77172 D5 -0.06296 0.00000 0.00000 -0.00003 -0.00003 -0.06299 D6 -1.81055 0.00000 0.00000 -0.00018 -0.00018 -1.81073 D7 0.02239 0.00000 0.00000 -0.00012 -0.00012 0.02226 D8 -2.99124 0.00000 0.00000 -0.00015 -0.00015 -2.99138 D9 3.00277 0.00000 0.00000 -0.00001 -0.00001 3.00276 D10 -0.01085 0.00000 0.00000 -0.00004 -0.00004 -0.01089 D11 0.51173 0.00000 0.00000 0.00060 0.00060 0.51233 D12 -2.61750 0.00000 0.00000 0.00055 0.00055 -2.61695 D13 -2.92519 0.00000 0.00000 0.00039 0.00039 -2.92481 D14 0.22877 0.00000 0.00000 0.00033 0.00033 0.22910 D15 -1.21219 -0.00001 0.00000 0.00016 0.00016 -1.21203 D16 1.94177 -0.00001 0.00000 0.00011 0.00011 1.94188 D17 -1.12178 0.00001 0.00000 0.00147 0.00147 -1.12030 D18 0.97610 0.00001 0.00000 0.00144 0.00144 0.97754 D19 3.03213 0.00001 0.00000 0.00147 0.00147 3.03360 D20 -0.01264 0.00000 0.00000 -0.00082 -0.00082 -0.01346 D21 -3.13806 0.00000 0.00000 -0.00101 -0.00101 -3.13906 D22 3.11611 0.00000 0.00000 -0.00076 -0.00076 3.11534 D23 -0.00931 0.00000 0.00000 -0.00095 -0.00095 -0.01026 D24 -0.02165 0.00000 0.00000 -0.00001 -0.00001 -0.02166 D25 3.12209 0.00000 0.00000 -0.00005 -0.00005 3.12204 D26 3.13346 0.00000 0.00000 -0.00007 -0.00007 3.13339 D27 -0.00598 0.00000 0.00000 -0.00011 -0.00011 -0.00609 D28 -0.47646 0.00000 0.00000 0.00061 0.00061 -0.47585 D29 3.04022 0.00000 0.00000 0.00041 0.00041 3.04063 D30 2.64930 0.00000 0.00000 0.00079 0.00079 2.65009 D31 -0.11720 0.00000 0.00000 0.00059 0.00059 -0.11661 D32 -3.13880 0.00000 0.00000 0.00005 0.00005 -3.13874 D33 -0.00761 0.00000 0.00000 0.00011 0.00011 -0.00749 D34 0.01994 0.00000 0.00000 -0.00014 -0.00014 0.01979 D35 -3.13206 0.00000 0.00000 -0.00009 -0.00009 -3.13214 D36 0.49158 0.00000 0.00000 -0.00012 -0.00012 0.49147 D37 -2.77943 0.00000 0.00000 -0.00009 -0.00009 -2.77953 D38 -3.04100 0.00000 0.00000 0.00009 0.00009 -3.04091 D39 -0.02884 0.00000 0.00000 0.00011 0.00011 -0.02872 D40 -1.84315 -0.00003 0.00000 -0.00191 -0.00191 -1.84506 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002959 0.001800 NO RMS Displacement 0.000739 0.001200 YES Predicted change in Energy=-6.230864D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.354013 -2.077179 0.600256 2 6 0 -0.869401 -1.415822 -0.511976 3 6 0 -1.390374 -0.030083 -0.365205 4 6 0 -0.746189 0.777750 0.704148 5 6 0 0.304968 0.079244 1.476027 6 6 0 0.257646 -1.301079 1.606085 7 1 0 -2.836870 -0.178050 -1.929747 8 1 0 -0.285909 -3.159217 0.623969 9 1 0 -1.162220 -1.967055 -1.407652 10 6 0 -2.380650 0.415383 -1.150358 11 6 0 -1.090387 2.044592 0.979728 12 1 0 0.855598 0.683620 2.197553 13 1 0 0.792238 -1.799363 2.415374 14 1 0 -0.620205 2.631482 1.754954 15 1 0 -1.856960 2.586455 0.446523 16 1 0 -2.804160 1.407322 -1.069942 17 16 0 1.648769 0.108510 -0.422453 18 8 0 1.906482 1.497547 -0.618701 19 8 0 0.824716 -0.833279 -1.196632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392867 0.000000 3 C 2.489330 1.487692 0.000000 4 C 2.883612 2.511154 1.486972 0.000000 5 C 2.418965 2.750730 2.505249 1.479405 0.000000 6 C 1.410018 2.401996 2.866599 2.478449 1.387245 7 H 4.021465 2.722699 2.135892 3.495984 4.640759 8 H 1.084438 2.161078 3.462627 3.964593 3.400407 9 H 2.167262 1.091713 2.211473 3.488085 3.828262 10 C 3.658520 2.458600 1.339982 2.498393 3.771396 11 C 4.204193 3.774715 2.490604 1.341381 2.460877 12 H 3.411235 3.837294 3.481593 2.191995 1.090442 13 H 2.164653 3.387849 3.952944 3.454933 2.156147 14 H 4.855479 4.645615 3.488863 2.134570 2.729041 15 H 4.902241 4.232282 2.779006 2.138129 3.466975 16 H 4.575426 3.467673 2.135785 2.789086 4.232307 17 S 3.135971 2.944958 3.042840 2.730007 2.326131 18 O 4.401632 4.025497 3.642413 3.050361 2.994046 19 O 2.483042 1.917847 2.498603 2.945525 2.871574 6 7 8 9 10 6 C 0.000000 7 H 4.831080 0.000000 8 H 2.170871 4.681476 0.000000 9 H 3.397375 2.505509 2.513296 0.000000 10 C 4.183877 1.080623 4.507098 2.688267 0.000000 11 C 3.661015 4.056524 5.277629 4.668839 2.975965 12 H 2.155553 5.604587 4.306576 4.908684 4.664093 13 H 1.090423 5.888901 2.494140 4.296924 5.261821 14 H 4.032099 5.136545 5.909575 5.607353 4.055996 15 H 4.574830 3.774834 5.959231 4.965389 2.745512 16 H 4.885818 1.803813 5.483083 3.767816 1.081560 17 S 2.834984 4.740782 3.939038 3.630461 4.106121 18 O 3.937085 5.198640 5.294927 4.694981 4.453452 19 O 2.897521 3.791305 3.155640 2.297366 3.440300 11 12 13 14 15 11 C 0.000000 12 H 2.668745 0.000000 13 H 4.514570 2.493324 0.000000 14 H 1.080040 2.483557 4.697184 0.000000 15 H 1.079610 3.747647 5.489082 1.800995 0.000000 16 H 2.746685 4.959243 5.946792 3.774687 2.141777 17 S 3.635588 2.797196 3.525180 4.031716 4.380122 18 O 3.440269 3.114180 4.617008 3.647491 4.060039 19 O 4.084886 3.717852 3.739112 4.775376 4.646065 16 17 18 19 16 H 0.000000 17 S 4.683453 0.000000 18 O 4.733065 1.426307 0.000000 19 O 4.266741 1.471524 2.633813 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.395482 2.055546 0.577437 2 6 0 0.904577 1.391190 -0.535906 3 6 0 1.419917 0.003279 -0.389774 4 6 0 0.775455 -0.801006 0.682084 5 6 0 -0.270276 -0.097381 1.456679 6 6 0 -0.216509 1.282809 1.585651 7 1 0 2.862278 0.143855 -1.958808 8 1 0 0.332194 3.137887 0.600618 9 1 0 1.197082 1.940535 -1.432844 10 6 0 2.405835 -0.447050 -1.177631 11 6 0 1.114934 -2.069160 0.957480 12 1 0 -0.821350 -0.698853 2.180289 13 1 0 -0.746445 1.783974 2.396222 14 1 0 0.644547 -2.653464 1.734533 15 1 0 1.877498 -2.614736 0.422316 16 1 0 2.825237 -1.440783 -1.097826 17 16 0 -1.619965 -0.122024 -0.437685 18 8 0 -1.884360 -1.510048 -0.632200 19 8 0 -0.794152 0.815624 -1.215008 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2955886 1.1016297 0.9363729 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5545901483 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\jdn15\Desktop\Gauss\EX3\EXOTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000089 0.000138 0.000509 Ang= -0.06 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) = 0.953540480191E-02 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 1.0003 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 0.000002480 0.000001381 -0.000000426 2 6 -0.000004593 -0.000001361 0.000001016 3 6 -0.000001360 -0.000001506 0.000001762 4 6 -0.000002499 0.000003902 -0.000001289 5 6 0.000000849 -0.000000272 -0.000000939 6 6 -0.000001091 -0.000000954 0.000000650 7 1 -0.000000100 -0.000000041 0.000000230 8 1 -0.000000528 -0.000000084 0.000000253 9 1 0.000000258 -0.000000792 0.000000612 10 6 0.000002112 0.000001038 -0.000003057 11 6 -0.000001626 0.000000445 0.000002494 12 1 -0.000000012 0.000000317 0.000000068 13 1 0.000000446 -0.000000027 -0.000000276 14 1 -0.000001249 0.000000319 -0.000001483 15 1 0.000003807 -0.000004138 0.000001516 16 1 0.000000326 0.000000311 0.000000240 17 16 0.000001564 -0.000001527 -0.000001312 18 8 0.000000055 0.000000634 -0.000000145 19 8 0.000001162 0.000002358 0.000000086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004593 RMS 0.000001592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006120 RMS 0.000001258 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.07730 0.00247 0.01082 0.01183 0.01257 Eigenvalues --- 0.01694 0.01843 0.01927 0.01957 0.02058 Eigenvalues --- 0.02536 0.02992 0.04117 0.04347 0.04710 Eigenvalues --- 0.05353 0.07175 0.07909 0.08150 0.08543 Eigenvalues --- 0.08592 0.09940 0.10262 0.10434 0.10687 Eigenvalues --- 0.10753 0.14020 0.14681 0.15065 0.15816 Eigenvalues --- 0.17994 0.22034 0.25920 0.26488 0.26624 Eigenvalues --- 0.26846 0.27211 0.27749 0.27817 0.27965 Eigenvalues --- 0.29471 0.36715 0.37132 0.38799 0.44898 Eigenvalues --- 0.50177 0.53848 0.62606 0.74847 0.76493 Eigenvalues --- 0.82831 Eigenvectors required to have negative eigenvalues: R6 R19 D28 D36 R2 1 0.75524 -0.23919 0.19307 -0.18179 0.17155 D37 R1 R11 D1 D30 1 -0.16471 -0.16327 -0.15781 0.15108 0.14126 RFO step: Lambda0=1.219297094D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00034600 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63214 0.00000 0.00000 0.00000 0.00000 2.63214 R2 2.66455 0.00000 0.00000 -0.00001 -0.00001 2.66454 R3 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R4 2.81133 0.00000 0.00000 -0.00001 -0.00001 2.81132 R5 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R6 3.62421 0.00000 0.00000 0.00005 0.00005 3.62425 R7 2.80997 0.00000 0.00000 0.00000 0.00000 2.80997 R8 2.53220 0.00000 0.00000 0.00000 0.00000 2.53220 R9 2.79567 0.00000 0.00000 0.00001 0.00001 2.79568 R10 2.53484 0.00000 0.00000 -0.00001 -0.00001 2.53484 R11 2.62151 0.00000 0.00000 0.00001 0.00001 2.62152 R12 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R13 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R14 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R15 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 R16 2.04098 0.00000 0.00000 -0.00001 -0.00001 2.04097 R17 2.04017 -0.00001 0.00000 -0.00001 -0.00001 2.04016 R18 2.69533 0.00000 0.00000 0.00001 0.00001 2.69534 R19 2.78078 0.00000 0.00000 0.00001 0.00001 2.78079 A1 2.05871 0.00000 0.00000 0.00001 0.00001 2.05872 A2 2.11118 0.00000 0.00000 -0.00001 -0.00001 2.11117 A3 2.10175 0.00000 0.00000 0.00000 0.00000 2.10175 A4 2.08642 0.00000 0.00000 0.00005 0.00005 2.08646 A5 2.11137 0.00000 0.00000 -0.00002 -0.00002 2.11135 A6 1.67341 0.00000 0.00000 -0.00002 -0.00002 1.67339 A7 2.04579 0.00000 0.00000 0.00000 0.00000 2.04579 A8 1.63246 0.00000 0.00000 -0.00009 -0.00009 1.63237 A9 1.66836 0.00000 0.00000 0.00004 0.00004 1.66840 A10 2.01007 0.00000 0.00000 0.00000 0.00000 2.01007 A11 2.10674 0.00000 0.00000 0.00001 0.00001 2.10674 A12 2.16631 0.00000 0.00000 -0.00001 -0.00001 2.16630 A13 2.01144 0.00000 0.00000 0.00000 0.00000 2.01143 A14 2.15276 0.00000 0.00000 0.00001 0.00001 2.15277 A15 2.11887 0.00000 0.00000 -0.00001 -0.00001 2.11887 A16 2.08803 0.00000 0.00000 -0.00004 -0.00004 2.08799 A17 2.02899 0.00000 0.00000 0.00000 0.00000 2.02899 A18 2.10212 0.00000 0.00000 0.00000 0.00000 2.10212 A19 2.08931 0.00000 0.00000 -0.00001 -0.00001 2.08930 A20 2.08355 0.00000 0.00000 0.00001 0.00001 2.08356 A21 2.10313 0.00000 0.00000 0.00000 0.00000 2.10313 A22 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A23 2.15401 0.00000 0.00000 -0.00001 -0.00001 2.15400 A24 1.97356 0.00000 0.00000 0.00000 0.00000 1.97357 A25 2.15191 0.00000 0.00000 0.00002 0.00002 2.15193 A26 2.15886 0.00000 0.00000 -0.00002 -0.00002 2.15883 A27 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A28 2.28112 0.00000 0.00000 -0.00003 -0.00003 2.28109 A29 2.09585 0.00001 0.00000 -0.00001 -0.00001 2.09584 D1 -0.53188 0.00000 0.00000 0.00006 0.00006 -0.53182 D2 2.91659 0.00000 0.00000 -0.00002 -0.00002 2.91657 D3 1.16885 0.00000 0.00000 -0.00005 -0.00005 1.16881 D4 2.77172 0.00000 0.00000 0.00005 0.00005 2.77177 D5 -0.06299 0.00000 0.00000 -0.00003 -0.00003 -0.06303 D6 -1.81073 0.00000 0.00000 -0.00006 -0.00006 -1.81079 D7 0.02226 0.00000 0.00000 0.00006 0.00006 0.02232 D8 -2.99138 0.00000 0.00000 0.00006 0.00006 -2.99132 D9 3.00276 0.00000 0.00000 0.00007 0.00007 3.00283 D10 -0.01089 0.00000 0.00000 0.00008 0.00008 -0.01081 D11 0.51233 0.00000 0.00000 -0.00033 -0.00033 0.51200 D12 -2.61695 0.00000 0.00000 -0.00046 -0.00046 -2.61741 D13 -2.92481 0.00000 0.00000 -0.00025 -0.00025 -2.92506 D14 0.22910 0.00000 0.00000 -0.00038 -0.00038 0.22872 D15 -1.21203 0.00000 0.00000 -0.00026 -0.00026 -1.21229 D16 1.94188 0.00000 0.00000 -0.00039 -0.00039 1.94149 D17 -1.12030 0.00000 0.00000 -0.00007 -0.00007 -1.12037 D18 0.97754 0.00000 0.00000 -0.00004 -0.00004 0.97750 D19 3.03360 0.00000 0.00000 -0.00005 -0.00005 3.03355 D20 -0.01346 0.00000 0.00000 0.00044 0.00044 -0.01301 D21 -3.13906 0.00000 0.00000 0.00050 0.00050 -3.13856 D22 3.11534 0.00000 0.00000 0.00058 0.00058 3.11592 D23 -0.01026 0.00000 0.00000 0.00063 0.00063 -0.00963 D24 -0.02166 0.00000 0.00000 0.00011 0.00011 -0.02155 D25 3.12204 0.00000 0.00000 0.00011 0.00011 3.12216 D26 3.13339 0.00000 0.00000 -0.00003 -0.00003 3.13337 D27 -0.00609 0.00000 0.00000 -0.00003 -0.00003 -0.00611 D28 -0.47585 0.00000 0.00000 -0.00034 -0.00034 -0.47619 D29 3.04063 0.00000 0.00000 -0.00024 -0.00024 3.04039 D30 2.65009 0.00000 0.00000 -0.00039 -0.00039 2.64970 D31 -0.11661 0.00000 0.00000 -0.00029 -0.00029 -0.11690 D32 -3.13874 0.00000 0.00000 -0.00001 -0.00001 -3.13875 D33 -0.00749 0.00000 0.00000 -0.00001 -0.00001 -0.00750 D34 0.01979 0.00000 0.00000 0.00005 0.00005 0.01984 D35 -3.13214 0.00000 0.00000 0.00005 0.00005 -3.13209 D36 0.49147 0.00000 0.00000 0.00007 0.00007 0.49154 D37 -2.77953 0.00000 0.00000 0.00007 0.00007 -2.77946 D38 -3.04091 0.00000 0.00000 -0.00003 -0.00003 -3.04094 D39 -0.02872 0.00000 0.00000 -0.00004 -0.00004 -0.02876 D40 -1.84506 0.00000 0.00000 0.00012 0.00012 -1.84494 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001016 0.001800 YES RMS Displacement 0.000346 0.001200 YES Predicted change in Energy=-3.303524D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3929 -DE/DX = 0.0 ! ! R2 R(1,6) 1.41 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0844 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4877 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0917 -DE/DX = 0.0 ! ! R6 R(2,19) 1.9178 -DE/DX = 0.0 ! ! R7 R(3,4) 1.487 -DE/DX = 0.0 ! ! R8 R(3,10) 1.34 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4794 -DE/DX = 0.0 ! ! R10 R(4,11) 1.3414 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3872 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0904 -DE/DX = 0.0 ! ! R13 R(6,13) 1.0904 -DE/DX = 0.0 ! ! R14 R(7,10) 1.0806 -DE/DX = 0.0 ! ! R15 R(10,16) 1.0816 -DE/DX = 0.0 ! ! R16 R(11,14) 1.08 -DE/DX = 0.0 ! ! R17 R(11,15) 1.0796 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4263 -DE/DX = 0.0 ! ! R19 R(17,19) 1.4715 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9554 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.9617 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.4216 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.5429 -DE/DX = 0.0 ! ! A5 A(1,2,9) 120.9728 -DE/DX = 0.0 ! ! A6 A(1,2,19) 95.8795 -DE/DX = 0.0 ! ! A7 A(3,2,9) 117.2153 -DE/DX = 0.0 ! ! A8 A(3,2,19) 93.5331 -DE/DX = 0.0 ! ! A9 A(9,2,19) 95.5902 -DE/DX = 0.0 ! ! A10 A(2,3,4) 115.1686 -DE/DX = 0.0 ! ! A11 A(2,3,10) 120.7071 -DE/DX = 0.0 ! ! A12 A(4,3,10) 124.1203 -DE/DX = 0.0 ! ! A13 A(3,4,5) 115.247 -DE/DX = 0.0 ! ! A14 A(3,4,11) 123.3441 -DE/DX = 0.0 ! ! A15 A(5,4,11) 121.4024 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.6352 -DE/DX = 0.0 ! ! A17 A(4,5,12) 116.2527 -DE/DX = 0.0 ! ! A18 A(6,5,12) 120.4425 -DE/DX = 0.0 ! ! A19 A(1,6,5) 119.7088 -DE/DX = 0.0 ! ! A20 A(1,6,13) 119.3787 -DE/DX = 0.0 ! ! A21 A(5,6,13) 120.5002 -DE/DX = 0.0 ! ! A22 A(3,10,7) 123.5074 -DE/DX = 0.0 ! ! A23 A(3,10,16) 123.4157 -DE/DX = 0.0 ! ! A24 A(7,10,16) 113.0768 -DE/DX = 0.0 ! ! A25 A(4,11,14) 123.2955 -DE/DX = 0.0 ! ! A26 A(4,11,15) 123.6933 -DE/DX = 0.0 ! ! A27 A(14,11,15) 113.0089 -DE/DX = 0.0 ! ! A28 A(18,17,19) 130.6987 -DE/DX = 0.0 ! ! A29 A(2,19,17) 120.0833 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -30.4746 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 167.1085 -DE/DX = 0.0 ! ! D3 D(6,1,2,19) 66.9703 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) 158.8078 -DE/DX = 0.0 ! ! D5 D(8,1,2,9) -3.6091 -DE/DX = 0.0 ! ! D6 D(8,1,2,19) -103.7473 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 1.2757 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) -171.3937 -DE/DX = 0.0 ! ! D9 D(8,1,6,5) 172.0455 -DE/DX = 0.0 ! ! D10 D(8,1,6,13) -0.6239 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 29.3543 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) -149.9401 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) -167.5791 -DE/DX = 0.0 ! ! D14 D(9,2,3,10) 13.1266 -DE/DX = 0.0 ! ! D15 D(19,2,3,4) -69.4444 -DE/DX = 0.0 ! ! D16 D(19,2,3,10) 111.2613 -DE/DX = 0.0 ! ! D17 D(1,2,19,17) -64.1887 -DE/DX = 0.0 ! ! D18 D(3,2,19,17) 56.009 -DE/DX = 0.0 ! ! D19 D(9,2,19,17) 173.8124 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -0.7711 -DE/DX = 0.0 ! ! D21 D(2,3,4,11) -179.855 -DE/DX = 0.0 ! ! D22 D(10,3,4,5) 178.4961 -DE/DX = 0.0 ! ! D23 D(10,3,4,11) -0.5878 -DE/DX = 0.0 ! ! D24 D(2,3,10,7) -1.2412 -DE/DX = 0.0 ! ! D25 D(2,3,10,16) 178.8799 -DE/DX = 0.0 ! ! D26 D(4,3,10,7) 179.5303 -DE/DX = 0.0 ! ! D27 D(4,3,10,16) -0.3487 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -27.2643 -DE/DX = 0.0 ! ! D29 D(3,4,5,12) 174.2154 -DE/DX = 0.0 ! ! D30 D(11,4,5,6) 151.839 -DE/DX = 0.0 ! ! D31 D(11,4,5,12) -6.6812 -DE/DX = 0.0 ! ! D32 D(3,4,11,14) -179.8368 -DE/DX = 0.0 ! ! D33 D(3,4,11,15) -0.4293 -DE/DX = 0.0 ! ! D34 D(5,4,11,14) 1.1339 -DE/DX = 0.0 ! ! D35 D(5,4,11,15) -179.4585 -DE/DX = 0.0 ! ! D36 D(4,5,6,1) 28.159 -DE/DX = 0.0 ! ! D37 D(4,5,6,13) -159.2552 -DE/DX = 0.0 ! ! D38 D(12,5,6,1) -174.2314 -DE/DX = 0.0 ! ! D39 D(12,5,6,13) -1.6456 -DE/DX = 0.0 ! ! D40 D(18,17,19,2) -105.7141 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.354013 -2.077179 0.600256 2 6 0 -0.869401 -1.415822 -0.511976 3 6 0 -1.390374 -0.030083 -0.365205 4 6 0 -0.746189 0.777750 0.704148 5 6 0 0.304968 0.079244 1.476027 6 6 0 0.257646 -1.301079 1.606085 7 1 0 -2.836870 -0.178050 -1.929747 8 1 0 -0.285909 -3.159217 0.623969 9 1 0 -1.162220 -1.967055 -1.407652 10 6 0 -2.380650 0.415383 -1.150358 11 6 0 -1.090387 2.044592 0.979728 12 1 0 0.855598 0.683620 2.197553 13 1 0 0.792238 -1.799363 2.415374 14 1 0 -0.620205 2.631482 1.754954 15 1 0 -1.856960 2.586455 0.446523 16 1 0 -2.804160 1.407322 -1.069942 17 16 0 1.648769 0.108510 -0.422453 18 8 0 1.906482 1.497547 -0.618701 19 8 0 0.824716 -0.833279 -1.196632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392867 0.000000 3 C 2.489330 1.487692 0.000000 4 C 2.883612 2.511154 1.486972 0.000000 5 C 2.418965 2.750730 2.505249 1.479405 0.000000 6 C 1.410018 2.401996 2.866599 2.478449 1.387245 7 H 4.021465 2.722699 2.135892 3.495984 4.640759 8 H 1.084438 2.161078 3.462627 3.964593 3.400407 9 H 2.167262 1.091713 2.211473 3.488085 3.828262 10 C 3.658520 2.458600 1.339982 2.498393 3.771396 11 C 4.204193 3.774715 2.490604 1.341381 2.460877 12 H 3.411235 3.837294 3.481593 2.191995 1.090442 13 H 2.164653 3.387849 3.952944 3.454933 2.156147 14 H 4.855479 4.645615 3.488863 2.134570 2.729041 15 H 4.902241 4.232282 2.779006 2.138129 3.466975 16 H 4.575426 3.467673 2.135785 2.789086 4.232307 17 S 3.135971 2.944958 3.042840 2.730007 2.326131 18 O 4.401632 4.025497 3.642413 3.050361 2.994046 19 O 2.483042 1.917847 2.498603 2.945525 2.871574 6 7 8 9 10 6 C 0.000000 7 H 4.831080 0.000000 8 H 2.170871 4.681476 0.000000 9 H 3.397375 2.505509 2.513296 0.000000 10 C 4.183877 1.080623 4.507098 2.688267 0.000000 11 C 3.661015 4.056524 5.277629 4.668839 2.975965 12 H 2.155553 5.604587 4.306576 4.908684 4.664093 13 H 1.090423 5.888901 2.494140 4.296924 5.261821 14 H 4.032099 5.136545 5.909575 5.607353 4.055996 15 H 4.574830 3.774834 5.959231 4.965389 2.745512 16 H 4.885818 1.803813 5.483083 3.767816 1.081560 17 S 2.834984 4.740782 3.939038 3.630461 4.106121 18 O 3.937085 5.198640 5.294927 4.694981 4.453452 19 O 2.897521 3.791305 3.155640 2.297366 3.440300 11 12 13 14 15 11 C 0.000000 12 H 2.668745 0.000000 13 H 4.514570 2.493324 0.000000 14 H 1.080040 2.483557 4.697184 0.000000 15 H 1.079610 3.747647 5.489082 1.800995 0.000000 16 H 2.746685 4.959243 5.946792 3.774687 2.141777 17 S 3.635588 2.797196 3.525180 4.031716 4.380122 18 O 3.440269 3.114180 4.617008 3.647491 4.060039 19 O 4.084886 3.717852 3.739112 4.775376 4.646065 16 17 18 19 16 H 0.000000 17 S 4.683453 0.000000 18 O 4.733065 1.426307 0.000000 19 O 4.266741 1.471524 2.633813 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.395482 2.055546 0.577437 2 6 0 0.904577 1.391190 -0.535906 3 6 0 1.419917 0.003279 -0.389774 4 6 0 0.775455 -0.801006 0.682084 5 6 0 -0.270276 -0.097381 1.456679 6 6 0 -0.216509 1.282809 1.585651 7 1 0 2.862278 0.143855 -1.958808 8 1 0 0.332194 3.137887 0.600618 9 1 0 1.197082 1.940535 -1.432844 10 6 0 2.405835 -0.447050 -1.177631 11 6 0 1.114934 -2.069160 0.957480 12 1 0 -0.821350 -0.698853 2.180289 13 1 0 -0.746445 1.783974 2.396222 14 1 0 0.644547 -2.653464 1.734533 15 1 0 1.877498 -2.614736 0.422316 16 1 0 2.825237 -1.440783 -1.097826 17 16 0 -1.619965 -0.122024 -0.437685 18 8 0 -1.884360 -1.510048 -0.632200 19 8 0 -0.794152 0.815624 -1.215008 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2955886 1.1016297 0.9363729 ********************************************************************** 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 -- -1.16841 -1.10720 -1.07131 -1.01435 -0.99006 Alpha occ. eigenvalues -- -0.89902 -0.84809 -0.77212 -0.74855 -0.71658 Alpha occ. eigenvalues -- -0.63357 -0.60732 -0.60121 -0.58670 -0.54654 Alpha occ. eigenvalues -- -0.53933 -0.52506 -0.51867 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47189 -0.45400 -0.44349 -0.43331 -0.42619 Alpha occ. eigenvalues -- -0.40268 -0.36911 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03077 -0.01505 0.02235 0.02840 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10159 0.13394 0.13874 0.15208 Alpha virt. eigenvalues -- 0.16634 0.17305 0.18841 0.19594 0.20803 Alpha virt. eigenvalues -- 0.20987 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22701 0.22842 0.23894 0.27505 0.28503 Alpha virt. eigenvalues -- 0.29043 0.29771 0.32659 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.339796 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.877259 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.021812 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.930467 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.345777 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.005674 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 0.843403 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.833275 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856822 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.319908 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.357986 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.832237 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 0.863393 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838984 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841047 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838873 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.830061 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.612403 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.610821 Mulliken charges: 1 1 C -0.339796 2 C 0.122741 3 C -0.021812 4 C 0.069533 5 C -0.345777 6 C -0.005674 7 H 0.156597 8 H 0.166725 9 H 0.143178 10 C -0.319908 11 C -0.357986 12 H 0.167763 13 H 0.136607 14 H 0.161016 15 H 0.158953 16 H 0.161127 17 S 1.169939 18 O -0.612403 19 O -0.610821 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.173071 2 C 0.265918 3 C -0.021812 4 C 0.069533 5 C -0.178015 6 C 0.130933 10 C -0.002184 11 C -0.038017 17 S 1.169939 18 O -0.612403 19 O -0.610821 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6165 Y= 1.0773 Z= 1.4842 Tot= 1.9349 N-N= 3.495545901483D+02 E-N=-6.274430443955D+02 KE=-3.453927917638D+01 1|1| IMPERIAL COLLEGE-CHWS-293|FTS|RPM6|ZDO|C8H8O2S1|JDN15|08-Mar-2018 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine||Title Card Required||0,1|C,-0.3540133922,-2.0771791172,0.6 002563558|C,-0.8694005053,-1.4158215001,-0.5119761738|C,-1.3903742166, -0.0300827878,-0.3652050416|C,-0.7461889891,0.7777501082,0.7041478806| C,0.3049681392,0.0792442241,1.4760266047|C,0.2576463106,-1.3010792855, 1.6060853322|H,-2.8368701991,-0.1780502875,-1.9297466272|H,-0.28590942 78,-3.1592167846,0.6239687349|H,-1.1622202056,-1.9670551289,-1.4076523 771|C,-2.3806495971,0.41538258,-1.1503584559|C,-1.0903865101,2.0445916 562,0.9797276753|H,0.8555981201,0.6836197477,2.1975531368|H,0.79223758 24,-1.7993634085,2.4153738409|H,-0.6202049872,2.6314820597,1.754953992 7|H,-1.8569596195,2.5864552539,0.4465225921|H,-2.8041599559,1.40732193 22,-1.069941601|S,1.6487691128,0.1085102717,-0.4224534501|O,1.90648206 8,1.4975469806,-0.6187006705|O,0.8247155722,-0.8332786141,-1.196631629 ||Version=EM64W-G09RevD.01|State=1-A|HF=0.0095354|RMSD=7.257e-009|RMSF =1.592e-006|Dipole=-0.2389085,-0.4245162,0.5849639|PG=C01 [X(C8H8O2S1) ]||@ The best way to pay for a lovely moment is to enjoy it. -- Richard Bach Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 08 13:36:24 2018. 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\jdn15\Desktop\Gauss\EX3\EXOTS2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.3540133922,-2.0771791172,0.6002563558 C,0,-0.8694005053,-1.4158215001,-0.5119761738 C,0,-1.3903742166,-0.0300827878,-0.3652050416 C,0,-0.7461889891,0.7777501082,0.7041478806 C,0,0.3049681392,0.0792442241,1.4760266047 C,0,0.2576463106,-1.3010792855,1.6060853322 H,0,-2.8368701991,-0.1780502875,-1.9297466272 H,0,-0.2859094278,-3.1592167846,0.6239687349 H,0,-1.1622202056,-1.9670551289,-1.4076523771 C,0,-2.3806495971,0.41538258,-1.1503584559 C,0,-1.0903865101,2.0445916562,0.9797276753 H,0,0.8555981201,0.6836197477,2.1975531368 H,0,0.7922375824,-1.7993634085,2.4153738409 H,0,-0.6202049872,2.6314820597,1.7549539927 H,0,-1.8569596195,2.5864552539,0.4465225921 H,0,-2.8041599559,1.4073219322,-1.069941601 S,0,1.6487691128,0.1085102717,-0.4224534501 O,0,1.906482068,1.4975469806,-0.6187006705 O,0,0.8247155722,-0.8332786141,-1.196631629 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3929 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.41 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0844 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4877 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0917 calculate D2E/DX2 analytically ! ! R6 R(2,19) 1.9178 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.487 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.34 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4794 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.3414 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3872 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.0904 calculate D2E/DX2 analytically ! ! R13 R(6,13) 1.0904 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.0806 calculate D2E/DX2 analytically ! ! R15 R(10,16) 1.0816 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.08 calculate D2E/DX2 analytically ! ! R17 R(11,15) 1.0796 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4263 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.4715 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.9554 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.9617 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 120.4216 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.5429 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 120.9728 calculate D2E/DX2 analytically ! ! A6 A(1,2,19) 95.8795 calculate D2E/DX2 analytically ! ! A7 A(3,2,9) 117.2153 calculate D2E/DX2 analytically ! ! A8 A(3,2,19) 93.5331 calculate D2E/DX2 analytically ! ! A9 A(9,2,19) 95.5902 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 115.1686 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 120.7071 calculate D2E/DX2 analytically ! ! A12 A(4,3,10) 124.1203 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 115.247 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 123.3441 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 121.4024 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.6352 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 116.2527 calculate D2E/DX2 analytically ! ! A18 A(6,5,12) 120.4425 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 119.7088 calculate D2E/DX2 analytically ! ! A20 A(1,6,13) 119.3787 calculate D2E/DX2 analytically ! ! A21 A(5,6,13) 120.5002 calculate D2E/DX2 analytically ! ! A22 A(3,10,7) 123.5074 calculate D2E/DX2 analytically ! ! A23 A(3,10,16) 123.4157 calculate D2E/DX2 analytically ! ! A24 A(7,10,16) 113.0768 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 123.2955 calculate D2E/DX2 analytically ! ! A26 A(4,11,15) 123.6933 calculate D2E/DX2 analytically ! ! A27 A(14,11,15) 113.0089 calculate D2E/DX2 analytically ! ! A28 A(18,17,19) 130.6987 calculate D2E/DX2 analytically ! ! A29 A(2,19,17) 120.0833 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -30.4746 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 167.1085 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,19) 66.9703 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,3) 158.8078 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,9) -3.6091 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,19) -103.7473 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 1.2757 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,13) -171.3937 calculate D2E/DX2 analytically ! ! D9 D(8,1,6,5) 172.0455 calculate D2E/DX2 analytically ! ! D10 D(8,1,6,13) -0.6239 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 29.3543 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,10) -149.9401 calculate D2E/DX2 analytically ! ! D13 D(9,2,3,4) -167.5791 calculate D2E/DX2 analytically ! ! D14 D(9,2,3,10) 13.1266 calculate D2E/DX2 analytically ! ! D15 D(19,2,3,4) -69.4444 calculate D2E/DX2 analytically ! ! D16 D(19,2,3,10) 111.2613 calculate D2E/DX2 analytically ! ! D17 D(1,2,19,17) -64.1887 calculate D2E/DX2 analytically ! ! D18 D(3,2,19,17) 56.009 calculate D2E/DX2 analytically ! ! D19 D(9,2,19,17) 173.8124 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) -0.7711 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,11) -179.855 calculate D2E/DX2 analytically ! ! D22 D(10,3,4,5) 178.4961 calculate D2E/DX2 analytically ! ! D23 D(10,3,4,11) -0.5878 calculate D2E/DX2 analytically ! ! D24 D(2,3,10,7) -1.2412 calculate D2E/DX2 analytically ! ! D25 D(2,3,10,16) 178.8799 calculate D2E/DX2 analytically ! ! D26 D(4,3,10,7) 179.5303 calculate D2E/DX2 analytically ! ! D27 D(4,3,10,16) -0.3487 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) -27.2643 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,12) 174.2154 calculate D2E/DX2 analytically ! ! D30 D(11,4,5,6) 151.839 calculate D2E/DX2 analytically ! ! D31 D(11,4,5,12) -6.6812 calculate D2E/DX2 analytically ! ! D32 D(3,4,11,14) -179.8368 calculate D2E/DX2 analytically ! ! D33 D(3,4,11,15) -0.4293 calculate D2E/DX2 analytically ! ! D34 D(5,4,11,14) 1.1339 calculate D2E/DX2 analytically ! ! D35 D(5,4,11,15) -179.4585 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,1) 28.159 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,13) -159.2552 calculate D2E/DX2 analytically ! ! D38 D(12,5,6,1) -174.2314 calculate D2E/DX2 analytically ! ! D39 D(12,5,6,13) -1.6456 calculate D2E/DX2 analytically ! ! D40 D(18,17,19,2) -105.7141 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 -0.354013 -2.077179 0.600256 2 6 0 -0.869401 -1.415822 -0.511976 3 6 0 -1.390374 -0.030083 -0.365205 4 6 0 -0.746189 0.777750 0.704148 5 6 0 0.304968 0.079244 1.476027 6 6 0 0.257646 -1.301079 1.606085 7 1 0 -2.836870 -0.178050 -1.929747 8 1 0 -0.285909 -3.159217 0.623969 9 1 0 -1.162220 -1.967055 -1.407652 10 6 0 -2.380650 0.415383 -1.150358 11 6 0 -1.090387 2.044592 0.979728 12 1 0 0.855598 0.683620 2.197553 13 1 0 0.792238 -1.799363 2.415374 14 1 0 -0.620205 2.631482 1.754954 15 1 0 -1.856960 2.586455 0.446523 16 1 0 -2.804160 1.407322 -1.069942 17 16 0 1.648769 0.108510 -0.422453 18 8 0 1.906482 1.497547 -0.618701 19 8 0 0.824716 -0.833279 -1.196632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392867 0.000000 3 C 2.489330 1.487692 0.000000 4 C 2.883612 2.511154 1.486972 0.000000 5 C 2.418965 2.750730 2.505249 1.479405 0.000000 6 C 1.410018 2.401996 2.866599 2.478449 1.387245 7 H 4.021465 2.722699 2.135892 3.495984 4.640759 8 H 1.084438 2.161078 3.462627 3.964593 3.400407 9 H 2.167262 1.091713 2.211473 3.488085 3.828262 10 C 3.658520 2.458600 1.339982 2.498393 3.771396 11 C 4.204193 3.774715 2.490604 1.341381 2.460877 12 H 3.411235 3.837294 3.481593 2.191995 1.090442 13 H 2.164653 3.387849 3.952944 3.454933 2.156147 14 H 4.855479 4.645615 3.488863 2.134570 2.729041 15 H 4.902241 4.232282 2.779006 2.138129 3.466975 16 H 4.575426 3.467673 2.135785 2.789086 4.232307 17 S 3.135971 2.944958 3.042840 2.730007 2.326131 18 O 4.401632 4.025497 3.642413 3.050361 2.994046 19 O 2.483042 1.917847 2.498603 2.945525 2.871574 6 7 8 9 10 6 C 0.000000 7 H 4.831080 0.000000 8 H 2.170871 4.681476 0.000000 9 H 3.397375 2.505509 2.513296 0.000000 10 C 4.183877 1.080623 4.507098 2.688267 0.000000 11 C 3.661015 4.056524 5.277629 4.668839 2.975965 12 H 2.155553 5.604587 4.306576 4.908684 4.664093 13 H 1.090423 5.888901 2.494140 4.296924 5.261821 14 H 4.032099 5.136545 5.909575 5.607353 4.055996 15 H 4.574830 3.774834 5.959231 4.965389 2.745512 16 H 4.885818 1.803813 5.483083 3.767816 1.081560 17 S 2.834984 4.740782 3.939038 3.630461 4.106121 18 O 3.937085 5.198640 5.294927 4.694981 4.453452 19 O 2.897521 3.791305 3.155640 2.297366 3.440300 11 12 13 14 15 11 C 0.000000 12 H 2.668745 0.000000 13 H 4.514570 2.493324 0.000000 14 H 1.080040 2.483557 4.697184 0.000000 15 H 1.079610 3.747647 5.489082 1.800995 0.000000 16 H 2.746685 4.959243 5.946792 3.774687 2.141777 17 S 3.635588 2.797196 3.525180 4.031716 4.380122 18 O 3.440269 3.114180 4.617008 3.647491 4.060039 19 O 4.084886 3.717852 3.739112 4.775376 4.646065 16 17 18 19 16 H 0.000000 17 S 4.683453 0.000000 18 O 4.733065 1.426307 0.000000 19 O 4.266741 1.471524 2.633813 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.395482 2.055546 0.577437 2 6 0 0.904577 1.391190 -0.535906 3 6 0 1.419917 0.003279 -0.389774 4 6 0 0.775455 -0.801006 0.682084 5 6 0 -0.270276 -0.097381 1.456679 6 6 0 -0.216509 1.282809 1.585651 7 1 0 2.862278 0.143855 -1.958808 8 1 0 0.332194 3.137887 0.600618 9 1 0 1.197082 1.940535 -1.432844 10 6 0 2.405835 -0.447050 -1.177631 11 6 0 1.114934 -2.069160 0.957480 12 1 0 -0.821350 -0.698853 2.180289 13 1 0 -0.746445 1.783974 2.396222 14 1 0 0.644547 -2.653464 1.734533 15 1 0 1.877498 -2.614736 0.422316 16 1 0 2.825237 -1.440783 -1.097826 17 16 0 -1.619965 -0.122024 -0.437685 18 8 0 -1.884360 -1.510048 -0.632200 19 8 0 -0.794152 0.815624 -1.215008 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2955886 1.1016297 0.9363729 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5545901483 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\jdn15\Desktop\Gauss\EX3\EXOTS2.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) = 0.953540479981E-02 A.U. after 2 cycles NFock= 1 Conv=0.91D-09 -V/T= 1.0003 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=3.00D-01 Max=3.33D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=9.18D-02 Max=9.82D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.44D-02 Max=2.81D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.77D-03 Max=6.29D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=2.14D-03 Max=1.99D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=6.02D-04 Max=4.57D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.71D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.70D-05 Max=4.49D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.23D-05 Max=1.19D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 50 RMS=3.18D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=7.23D-07 Max=6.44D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.21D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.78D-08 Max=2.86D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=6.27D-09 Max=4.35D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.38 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 -- -1.16841 -1.10720 -1.07131 -1.01435 -0.99006 Alpha occ. eigenvalues -- -0.89902 -0.84809 -0.77212 -0.74855 -0.71658 Alpha occ. eigenvalues -- -0.63357 -0.60732 -0.60121 -0.58670 -0.54654 Alpha occ. eigenvalues -- -0.53933 -0.52506 -0.51867 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47189 -0.45400 -0.44349 -0.43331 -0.42619 Alpha occ. eigenvalues -- -0.40268 -0.36911 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03077 -0.01505 0.02235 0.02840 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10159 0.13394 0.13874 0.15208 Alpha virt. eigenvalues -- 0.16634 0.17305 0.18841 0.19594 0.20803 Alpha virt. eigenvalues -- 0.20987 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22701 0.22842 0.23894 0.27505 0.28503 Alpha virt. eigenvalues -- 0.29043 0.29771 0.32659 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.339796 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.877259 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.021812 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.930467 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.345777 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.005674 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 0.843403 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.833275 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856822 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.319908 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.357986 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.832237 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 0.863393 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838984 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841047 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838873 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.830061 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.612403 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.610821 Mulliken charges: 1 1 C -0.339796 2 C 0.122741 3 C -0.021812 4 C 0.069533 5 C -0.345777 6 C -0.005674 7 H 0.156597 8 H 0.166725 9 H 0.143178 10 C -0.319908 11 C -0.357986 12 H 0.167763 13 H 0.136607 14 H 0.161016 15 H 0.158953 16 H 0.161127 17 S 1.169939 18 O -0.612403 19 O -0.610821 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.173071 2 C 0.265918 3 C -0.021812 4 C 0.069533 5 C -0.178015 6 C 0.130933 10 C -0.002184 11 C -0.038017 17 S 1.169939 18 O -0.612403 19 O -0.610821 APT charges: 1 1 C -0.749253 2 C 0.317488 3 C -0.021211 4 C 0.124470 5 C -0.604807 6 C 0.316031 7 H 0.211956 8 H 0.217130 9 H 0.142626 10 C -0.384276 11 C -0.441829 12 H 0.180118 13 H 0.156116 14 H 0.213614 15 H 0.158405 16 H 0.162704 17 S 1.197316 18 O -0.678060 19 O -0.518534 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.532123 2 C 0.460114 3 C -0.021211 4 C 0.124470 5 C -0.424688 6 C 0.472147 10 C -0.009616 11 C -0.069810 17 S 1.197316 18 O -0.678060 19 O -0.518534 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6165 Y= 1.0773 Z= 1.4842 Tot= 1.9349 N-N= 3.495545901483D+02 E-N=-6.274430444145D+02 KE=-3.453927917503D+01 Exact polarizability: 93.879 11.235 130.080 -19.085 -6.215 92.177 Approx polarizability: 69.781 17.950 123.284 -17.788 -5.500 75.199 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 --- -482.7913 -1.3172 -1.0779 -0.0355 0.0731 0.4891 Low frequencies --- 2.1446 53.3916 97.6197 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 31.9128341 14.0265880 46.6228365 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 -- -482.7913 53.3916 97.6197 Red. masses -- 9.3140 4.0850 6.4751 Frc consts -- 1.2791 0.0069 0.0364 IR Inten -- 36.8280 0.2386 1.9961 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 -0.07 -0.02 0.01 -0.07 -0.05 -0.06 0.03 2 6 0.45 0.19 0.25 -0.02 0.00 -0.06 0.02 -0.01 0.03 3 6 0.02 0.04 0.02 0.07 0.04 0.02 0.06 0.00 0.00 4 6 0.01 0.02 0.00 -0.01 -0.01 -0.07 0.11 -0.02 0.01 5 6 0.24 0.05 0.29 0.05 0.01 -0.01 -0.02 -0.11 -0.07 6 6 -0.02 -0.07 0.05 0.04 0.01 -0.03 -0.07 -0.11 -0.02 7 1 0.03 -0.01 0.03 0.32 0.17 0.25 0.04 0.07 -0.01 8 1 -0.28 0.01 -0.07 -0.07 0.01 -0.10 -0.07 -0.07 0.07 9 1 0.31 0.08 0.14 -0.06 -0.03 -0.08 0.03 0.03 0.06 10 6 -0.02 -0.02 -0.01 0.25 0.14 0.19 0.07 0.05 -0.02 11 6 -0.01 0.00 -0.02 -0.15 -0.08 -0.21 0.32 0.06 0.14 12 1 0.11 -0.02 0.13 0.08 0.02 0.03 -0.04 -0.16 -0.13 13 1 -0.22 0.06 -0.16 0.07 0.02 -0.01 -0.13 -0.16 -0.03 14 1 0.01 0.01 0.00 -0.21 -0.11 -0.28 0.38 0.05 0.17 15 1 -0.05 -0.01 -0.06 -0.21 -0.10 -0.28 0.45 0.15 0.24 16 1 -0.11 -0.06 -0.09 0.35 0.19 0.28 0.10 0.06 -0.04 17 16 -0.07 -0.02 -0.13 -0.02 -0.01 0.04 -0.03 0.06 -0.05 18 8 -0.04 -0.01 0.01 -0.13 0.00 0.14 -0.41 0.12 0.07 19 8 -0.36 -0.13 -0.14 0.00 -0.09 -0.02 0.10 -0.09 -0.08 4 5 6 A A A Frequencies -- 146.6723 181.2276 222.1756 Red. masses -- 6.8146 10.3128 5.5523 Frc consts -- 0.0864 0.1996 0.1615 IR Inten -- 5.2165 0.3182 14.9252 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.05 0.10 0.03 0.12 0.01 -0.22 -0.05 -0.09 2 6 0.04 0.09 0.12 -0.04 0.06 0.00 -0.22 -0.10 -0.07 3 6 -0.01 0.07 0.03 -0.01 0.07 0.04 -0.08 -0.05 0.04 4 6 -0.04 0.04 -0.01 0.02 0.10 0.08 0.06 -0.05 0.12 5 6 -0.06 0.01 0.00 0.11 0.14 0.15 0.22 -0.03 0.28 6 6 -0.12 0.01 0.04 0.12 0.16 0.09 0.03 -0.02 0.09 7 1 -0.24 0.01 -0.18 -0.18 0.00 -0.12 -0.17 -0.02 -0.03 8 1 -0.10 0.04 0.13 0.04 0.12 -0.03 -0.38 -0.06 -0.21 9 1 0.12 0.16 0.19 -0.07 0.04 -0.02 -0.19 -0.12 -0.08 10 6 -0.20 0.00 -0.17 -0.11 0.03 -0.06 -0.06 0.00 0.04 11 6 -0.14 -0.02 -0.13 -0.12 0.04 -0.03 0.03 -0.10 -0.01 12 1 -0.07 -0.03 -0.04 0.18 0.20 0.24 0.30 -0.02 0.34 13 1 -0.18 -0.04 0.03 0.20 0.18 0.12 0.07 0.00 0.10 14 1 -0.21 -0.07 -0.21 -0.11 0.05 -0.02 0.15 -0.11 0.04 15 1 -0.16 -0.01 -0.17 -0.23 -0.02 -0.13 -0.11 -0.12 -0.20 16 1 -0.32 -0.06 -0.32 -0.13 0.02 -0.09 0.07 0.06 0.13 17 16 0.14 -0.01 -0.08 0.14 -0.21 0.03 0.05 0.10 -0.05 18 8 0.00 -0.03 0.33 -0.39 -0.03 -0.39 0.05 0.11 -0.04 19 8 0.25 -0.14 -0.13 0.14 -0.14 0.12 0.04 0.03 -0.16 7 8 9 A A A Frequencies -- 252.8086 296.5503 327.8740 Red. masses -- 4.6260 11.4266 3.0722 Frc consts -- 0.1742 0.5921 0.1946 IR Inten -- 13.8958 40.5832 16.3329 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 -0.01 0.12 -0.07 0.00 -0.07 -0.02 -0.03 -0.03 2 6 -0.13 0.00 -0.03 -0.01 0.00 -0.05 0.03 -0.03 0.01 3 6 -0.13 -0.01 -0.05 -0.03 -0.01 -0.02 0.01 -0.05 -0.02 4 6 -0.10 -0.01 -0.03 0.02 -0.02 0.01 0.02 -0.06 -0.02 5 6 -0.02 0.02 0.03 0.03 -0.02 0.01 0.01 -0.03 -0.04 6 6 0.24 0.00 0.16 -0.13 -0.01 -0.11 -0.02 -0.04 -0.03 7 1 0.02 0.18 0.11 0.11 -0.27 0.07 -0.10 0.40 -0.06 8 1 0.38 -0.01 0.24 -0.13 0.00 -0.10 -0.06 -0.03 -0.04 9 1 -0.21 0.01 -0.05 0.11 0.00 -0.01 0.04 -0.03 0.02 10 6 0.00 0.11 0.05 0.00 -0.15 0.10 0.04 0.19 -0.12 11 6 0.00 0.04 0.10 0.04 -0.03 -0.06 -0.16 -0.06 0.19 12 1 -0.10 0.04 -0.03 0.02 -0.02 0.00 0.00 -0.03 -0.04 13 1 0.47 0.01 0.30 -0.29 -0.01 -0.22 -0.05 -0.05 -0.04 14 1 0.07 0.11 0.20 0.10 -0.06 -0.04 -0.32 0.15 0.26 15 1 -0.01 0.02 0.12 0.01 -0.01 -0.12 -0.20 -0.27 0.37 16 1 0.11 0.16 0.08 -0.05 -0.16 0.27 0.21 0.25 -0.31 17 16 -0.01 -0.05 -0.17 0.27 -0.12 -0.13 0.09 0.00 0.06 18 8 -0.02 -0.07 0.10 -0.20 -0.04 0.21 -0.02 0.03 -0.01 19 8 -0.04 0.03 -0.08 -0.21 0.50 0.21 -0.08 0.03 -0.07 10 11 12 A A A Frequencies -- 334.9780 401.4665 427.4752 Red. masses -- 7.2681 2.5836 3.0194 Frc consts -- 0.4805 0.2453 0.3251 IR Inten -- 72.0269 0.0326 2.6770 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.03 0.16 0.02 0.00 0.05 0.01 0.03 2 6 0.01 0.09 -0.01 0.02 -0.06 0.00 -0.05 -0.02 -0.01 3 6 -0.15 0.04 -0.07 -0.11 -0.08 0.06 0.14 0.07 0.18 4 6 -0.16 0.00 -0.11 -0.06 -0.07 0.11 0.17 0.04 0.16 5 6 -0.15 -0.03 -0.06 -0.04 0.03 0.05 -0.05 0.00 -0.10 6 6 0.04 -0.05 0.06 -0.08 0.06 -0.12 0.06 0.00 0.01 7 1 0.26 -0.23 0.25 -0.21 0.30 0.05 -0.38 -0.19 -0.32 8 1 0.00 -0.02 0.12 0.40 0.03 0.05 0.10 0.02 0.05 9 1 -0.01 0.11 0.01 0.07 -0.12 -0.03 -0.16 -0.08 -0.08 10 6 -0.03 -0.11 0.16 -0.06 0.13 0.02 -0.05 -0.02 -0.01 11 6 0.08 0.08 -0.06 0.10 -0.07 -0.07 -0.01 -0.05 -0.04 12 1 -0.15 -0.05 -0.07 -0.09 0.11 0.07 -0.17 0.00 -0.19 13 1 0.19 -0.05 0.16 -0.27 0.14 -0.28 0.11 -0.02 0.05 14 1 0.24 0.02 -0.02 0.32 -0.24 -0.07 -0.36 -0.24 -0.39 15 1 0.17 0.21 -0.08 0.07 0.10 -0.30 0.17 0.05 0.12 16 1 -0.21 -0.19 0.31 0.15 0.21 -0.11 0.09 0.05 0.14 17 16 0.20 0.01 0.19 0.02 0.00 0.02 0.00 -0.01 0.00 18 8 -0.01 0.08 -0.07 0.00 0.01 -0.01 -0.02 -0.01 0.00 19 8 -0.16 -0.08 -0.30 -0.01 -0.01 -0.02 -0.12 0.02 -0.12 13 14 15 A A A Frequencies -- 455.3166 490.9635 550.0972 Red. masses -- 2.7447 3.6168 3.3718 Frc consts -- 0.3353 0.5137 0.6012 IR Inten -- 7.1851 3.2462 3.2595 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.10 -0.12 0.06 0.17 0.05 -0.06 0.12 0.10 2 6 0.08 0.04 0.03 -0.07 0.17 -0.01 -0.08 -0.10 0.17 3 6 -0.02 0.00 0.13 -0.11 0.12 -0.01 0.07 -0.10 -0.01 4 6 -0.09 -0.13 -0.01 0.12 -0.11 -0.04 0.06 -0.06 -0.01 5 6 -0.05 0.00 -0.08 0.16 -0.06 -0.09 0.06 0.14 -0.14 6 6 0.17 0.01 -0.02 0.00 -0.05 -0.15 -0.04 0.17 0.09 7 1 0.01 0.21 0.20 0.06 -0.19 0.08 0.31 0.09 0.21 8 1 -0.42 0.08 -0.26 0.19 0.16 0.26 0.00 0.13 -0.07 9 1 0.16 -0.07 -0.01 -0.09 0.14 -0.03 -0.10 -0.10 0.16 10 6 -0.08 0.06 0.03 -0.10 -0.01 0.12 0.07 -0.06 -0.04 11 6 0.07 -0.09 0.01 -0.01 -0.14 0.08 0.05 -0.07 -0.02 12 1 -0.08 0.10 -0.02 0.16 -0.03 -0.06 0.02 0.13 -0.17 13 1 0.42 -0.03 0.17 -0.21 -0.17 -0.21 -0.08 0.03 0.13 14 1 0.04 -0.21 -0.10 -0.04 0.09 0.24 0.34 0.04 0.24 15 1 0.26 0.07 0.12 -0.18 -0.39 0.11 -0.23 -0.20 -0.29 16 1 -0.22 -0.02 -0.24 -0.23 -0.06 0.32 -0.15 -0.18 -0.31 17 16 0.00 0.00 -0.01 -0.02 0.00 0.01 -0.01 -0.01 0.00 18 8 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.02 0.00 19 8 0.02 0.01 0.05 0.03 -0.03 -0.01 -0.06 0.02 -0.08 16 17 18 A A A Frequencies -- 596.8301 603.7433 720.9539 Red. masses -- 1.1843 1.4059 3.5491 Frc consts -- 0.2485 0.3019 1.0869 IR Inten -- 5.4585 5.3296 5.5864 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.02 -0.04 0.05 0.02 0.04 0.05 0.02 2 6 -0.05 -0.02 0.00 0.02 0.00 0.07 -0.07 -0.03 0.02 3 6 0.00 -0.01 -0.01 -0.05 -0.06 -0.07 0.24 0.09 0.20 4 6 -0.02 -0.02 -0.04 -0.04 -0.05 -0.06 -0.22 -0.08 -0.20 5 6 0.06 0.02 0.04 0.03 0.05 -0.03 0.02 -0.03 0.07 6 6 -0.04 0.02 -0.01 -0.01 0.05 0.03 -0.02 -0.02 -0.07 7 1 0.24 0.09 0.20 -0.37 -0.21 -0.38 -0.30 -0.16 -0.31 8 1 0.13 0.02 0.04 -0.03 0.05 -0.02 0.10 0.05 0.05 9 1 -0.08 -0.02 -0.01 0.13 0.04 0.13 -0.32 -0.15 -0.14 10 6 0.01 -0.01 -0.01 0.02 -0.01 0.00 0.00 -0.03 -0.03 11 6 0.01 0.00 0.00 0.02 -0.02 0.00 0.01 0.03 0.01 12 1 0.15 0.03 0.12 0.08 0.05 0.02 0.27 0.03 0.31 13 1 -0.11 0.02 -0.05 0.01 0.00 0.07 -0.06 -0.02 -0.09 14 1 -0.39 -0.17 -0.36 -0.12 -0.09 -0.13 0.30 0.17 0.30 15 1 0.43 0.19 0.42 0.21 0.07 0.19 -0.03 0.02 -0.03 16 1 -0.20 -0.12 -0.20 0.48 0.21 0.43 0.06 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 -0.01 0.01 -0.01 0.01 -0.01 0.02 -0.03 19 20 21 A A A Frequencies -- 779.3123 823.6110 840.7472 Red. masses -- 1.4030 5.1099 2.8437 Frc consts -- 0.5020 2.0422 1.1843 IR Inten -- 112.2912 0.7731 1.6237 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 -0.02 0.00 0.30 0.04 -0.06 0.05 -0.02 2 6 0.03 0.00 -0.01 -0.08 -0.03 0.18 -0.01 0.15 -0.07 3 6 0.01 0.00 0.02 -0.02 -0.14 -0.10 0.09 0.04 -0.10 4 6 0.01 0.02 0.01 0.00 0.12 0.12 -0.04 -0.10 0.09 5 6 0.00 -0.02 0.00 -0.09 -0.17 0.09 -0.12 0.01 0.11 6 6 -0.03 0.01 -0.04 0.14 -0.15 -0.23 -0.04 0.03 0.01 7 1 -0.01 0.02 0.01 0.07 0.08 0.03 0.29 -0.25 -0.18 8 1 0.44 0.01 0.22 -0.25 0.26 0.07 0.30 0.07 0.31 9 1 0.49 0.12 0.21 -0.19 -0.15 0.06 -0.17 0.21 -0.08 10 6 0.00 0.00 0.01 0.10 -0.08 -0.06 0.12 -0.01 -0.12 11 6 0.00 0.01 0.00 -0.06 0.12 0.00 0.00 -0.15 0.07 12 1 0.37 0.02 0.33 0.05 -0.03 0.30 -0.28 0.10 0.06 13 1 0.35 -0.04 0.23 0.13 -0.26 -0.14 0.22 0.12 0.13 14 1 0.00 0.02 0.01 -0.03 -0.04 -0.11 0.21 -0.39 -0.01 15 1 -0.05 -0.02 -0.03 -0.07 0.26 -0.17 0.05 0.04 -0.09 16 1 -0.03 -0.01 -0.05 0.27 0.00 -0.16 -0.01 -0.07 0.04 17 16 -0.03 -0.01 0.02 0.00 0.00 0.00 0.01 0.00 -0.01 18 8 -0.02 -0.06 0.00 0.00 0.00 0.00 0.01 0.03 0.00 19 8 0.02 0.07 -0.08 0.00 0.01 -0.03 -0.03 -0.04 0.03 22 23 24 A A A Frequencies -- 856.1172 916.7967 947.1539 Red. masses -- 2.6354 1.4187 1.5576 Frc consts -- 1.1381 0.7026 0.8233 IR Inten -- 6.6299 2.7848 7.9043 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.02 -0.07 0.08 -0.04 0.05 -0.02 -0.01 0.02 2 6 -0.02 -0.06 0.04 0.03 0.00 0.01 0.03 0.12 -0.07 3 6 -0.01 -0.03 0.05 -0.02 0.01 -0.02 0.00 -0.04 0.00 4 6 0.03 0.04 -0.03 0.03 0.00 0.03 0.00 0.00 0.01 5 6 0.03 0.00 -0.05 -0.07 0.01 -0.06 0.03 0.02 -0.05 6 6 -0.05 -0.02 -0.04 -0.07 0.02 -0.03 -0.02 0.00 0.04 7 1 -0.09 0.11 0.08 0.09 -0.07 -0.01 -0.36 0.39 0.17 8 1 0.68 0.04 0.28 -0.35 -0.05 -0.21 -0.06 -0.01 0.19 9 1 -0.06 -0.17 -0.04 -0.26 -0.04 -0.10 -0.29 0.09 -0.18 10 6 -0.03 -0.01 0.03 -0.01 0.03 -0.01 0.01 -0.13 0.06 11 6 0.00 0.05 -0.03 0.01 -0.02 0.01 -0.02 0.00 0.03 12 1 0.03 -0.06 -0.10 0.56 0.07 0.48 0.18 -0.02 0.04 13 1 0.38 -0.10 0.27 0.28 0.01 0.21 -0.06 -0.08 0.06 14 1 -0.06 0.15 0.02 0.01 -0.07 -0.02 0.08 -0.14 -0.03 15 1 -0.05 -0.04 0.01 -0.05 -0.03 -0.06 0.01 0.14 -0.09 16 1 0.02 0.01 -0.08 -0.09 0.00 0.12 0.42 0.06 -0.45 17 16 0.05 0.01 -0.05 0.01 0.00 -0.02 0.00 0.00 0.00 18 8 0.04 0.14 0.01 0.01 0.04 0.01 0.00 -0.01 0.00 19 8 -0.10 -0.14 0.13 -0.02 -0.03 0.02 0.01 0.01 0.00 25 26 27 A A A Frequencies -- 949.9084 980.5237 989.3869 Red. masses -- 1.5538 1.5750 1.5625 Frc consts -- 0.8260 0.8922 0.9011 IR Inten -- 4.4790 2.6618 47.8422 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.00 0.03 0.00 0.01 0.10 0.01 0.05 2 6 -0.01 -0.03 0.00 0.04 -0.02 0.03 -0.12 0.01 -0.06 3 6 0.01 0.01 0.01 -0.02 0.00 0.00 0.03 0.01 0.01 4 6 -0.03 0.02 0.02 -0.01 0.01 -0.01 -0.01 0.00 -0.01 5 6 0.08 0.01 -0.10 0.11 0.00 0.03 0.03 0.00 0.02 6 6 0.05 -0.03 0.01 -0.12 0.00 -0.07 -0.05 0.00 -0.05 7 1 0.10 -0.12 -0.06 0.03 -0.03 0.00 -0.11 0.08 0.01 8 1 0.06 -0.03 0.04 -0.05 0.00 -0.08 -0.39 -0.01 -0.15 9 1 0.16 0.02 0.09 -0.31 -0.15 -0.18 0.63 0.27 0.35 10 6 -0.01 0.05 -0.01 -0.02 0.02 0.00 0.02 -0.04 0.02 11 6 -0.11 0.03 0.10 -0.04 0.01 0.02 -0.01 -0.01 0.00 12 1 0.19 -0.03 -0.02 -0.31 -0.12 -0.39 -0.16 -0.01 -0.14 13 1 -0.23 -0.15 -0.10 0.53 -0.09 0.39 0.24 -0.01 0.14 14 1 0.30 -0.45 -0.08 0.11 -0.11 0.01 0.07 -0.02 0.03 15 1 0.05 0.56 -0.33 0.07 0.21 -0.04 0.03 0.05 0.00 16 1 -0.15 -0.02 0.13 -0.03 0.02 0.11 0.07 -0.02 -0.20 17 16 0.00 0.00 -0.01 -0.01 0.01 0.02 0.00 -0.01 -0.01 18 8 0.00 0.02 0.00 -0.01 -0.05 -0.01 0.01 0.05 0.00 19 8 -0.01 -0.02 0.01 0.04 0.04 -0.03 -0.04 -0.04 0.02 28 29 30 A A A Frequencies -- 1028.5752 1039.6124 1138.6165 Red. masses -- 1.3860 1.3606 1.5366 Frc consts -- 0.8639 0.8664 1.1737 IR Inten -- 33.9662 103.0030 7.8865 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.04 -0.12 0.02 2 6 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 -0.03 0.06 3 6 0.02 0.01 0.02 0.04 0.02 0.04 0.01 0.02 -0.01 4 6 -0.04 -0.02 -0.04 0.01 0.00 0.01 -0.03 0.00 0.04 5 6 0.01 0.00 0.01 0.00 0.00 0.00 0.06 0.05 -0.04 6 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.05 -0.02 -0.11 7 1 0.14 0.08 0.14 0.44 0.23 0.43 -0.02 0.03 0.01 8 1 -0.02 0.00 -0.01 -0.01 0.00 0.01 -0.08 -0.12 0.23 9 1 0.04 0.01 0.02 0.06 0.01 0.02 -0.33 0.47 0.25 10 6 -0.04 -0.02 -0.04 -0.11 -0.06 -0.11 0.00 0.00 0.00 11 6 0.11 0.05 0.11 -0.04 -0.02 -0.04 0.01 0.01 -0.02 12 1 -0.06 -0.01 -0.06 0.03 0.01 0.03 -0.27 0.59 0.16 13 1 0.03 -0.01 0.02 -0.02 0.00 -0.01 0.11 0.05 -0.10 14 1 -0.44 -0.22 -0.43 0.16 0.07 0.15 -0.06 0.09 0.01 15 1 -0.45 -0.19 -0.44 0.15 0.07 0.15 0.00 -0.02 0.02 16 1 0.16 0.08 0.14 0.45 0.22 0.42 0.00 0.00 0.01 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 18 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 31 32 33 A A A Frequencies -- 1146.1841 1168.0719 1182.6683 Red. masses -- 1.4809 9.6149 1.0942 Frc consts -- 1.1463 7.7292 0.9017 IR Inten -- 31.9772 180.9362 7.8267 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.03 0.03 -0.02 0.00 -0.01 -0.02 0.00 2 6 0.02 0.04 -0.08 -0.09 0.00 -0.02 -0.02 0.00 0.03 3 6 0.00 -0.09 0.04 0.01 -0.04 0.03 0.00 -0.03 0.01 4 6 -0.06 0.00 0.06 -0.01 0.00 0.02 0.04 0.00 -0.04 5 6 0.05 0.04 -0.03 0.01 0.05 -0.04 -0.01 0.02 0.00 6 6 -0.02 -0.01 0.01 0.00 -0.03 -0.03 0.00 0.00 -0.02 7 1 0.15 -0.16 -0.08 0.09 -0.07 -0.02 0.00 -0.01 0.00 8 1 -0.28 -0.01 0.47 -0.31 -0.05 0.52 -0.28 -0.05 0.56 9 1 0.20 -0.34 -0.24 0.24 -0.10 0.03 0.07 -0.20 -0.07 10 6 0.02 0.04 -0.04 0.01 0.01 -0.02 0.00 0.01 0.00 11 6 0.03 0.03 -0.04 0.00 0.01 -0.03 -0.01 0.00 0.01 12 1 -0.07 0.23 0.05 0.02 0.24 0.15 0.09 -0.17 -0.09 13 1 -0.14 -0.44 0.20 0.02 -0.03 0.00 0.21 0.62 -0.26 14 1 -0.11 0.18 0.02 0.00 0.10 0.06 0.03 -0.05 -0.01 15 1 -0.01 -0.08 0.05 0.03 0.00 0.03 0.01 0.04 -0.03 16 1 -0.07 -0.02 0.07 -0.01 -0.01 0.00 -0.03 0.00 0.03 17 16 -0.01 -0.03 0.00 0.12 0.32 -0.03 -0.01 -0.01 0.00 18 8 0.01 0.04 0.01 -0.10 -0.49 -0.07 0.00 0.02 0.00 19 8 0.00 0.01 -0.01 -0.12 -0.15 0.13 0.01 0.01 -0.01 34 35 36 A A A Frequencies -- 1243.9544 1305.8679 1328.8590 Red. masses -- 1.3948 1.3363 1.2509 Frc consts -- 1.2717 1.3426 1.3015 IR Inten -- 0.6702 15.7626 19.1403 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 -0.02 -0.01 0.05 -0.01 -0.04 0.01 2 6 -0.01 -0.02 0.04 -0.02 0.09 0.00 -0.01 -0.01 0.04 3 6 -0.01 0.11 -0.06 -0.02 -0.04 0.04 -0.02 0.08 -0.02 4 6 0.08 0.00 -0.08 -0.03 -0.02 0.04 -0.06 0.03 0.05 5 6 -0.03 -0.01 0.02 0.05 -0.05 -0.05 0.02 0.03 -0.02 6 6 -0.01 -0.02 0.01 -0.02 -0.04 0.02 0.02 -0.01 -0.03 7 1 -0.11 0.11 0.05 0.24 -0.30 -0.09 0.25 -0.34 -0.09 8 1 0.02 -0.02 -0.02 0.19 0.01 -0.40 0.02 -0.03 -0.02 9 1 0.25 -0.55 -0.21 0.07 -0.14 -0.10 0.06 -0.16 -0.04 10 6 -0.01 -0.03 0.03 0.00 0.01 0.00 -0.02 0.00 0.02 11 6 -0.02 -0.02 0.03 0.01 0.00 -0.01 0.00 0.03 -0.02 12 1 -0.30 0.56 0.27 -0.05 0.17 0.06 0.09 -0.11 -0.08 13 1 -0.02 -0.04 0.02 0.13 0.39 -0.15 0.02 -0.01 -0.03 14 1 0.08 -0.13 -0.02 -0.24 0.31 0.09 0.25 -0.32 -0.11 15 1 0.01 0.08 -0.06 0.06 0.26 -0.19 -0.10 -0.41 0.31 16 1 0.07 0.02 -0.08 0.19 0.07 -0.23 0.32 0.12 -0.40 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1344.5236 1371.1398 1433.9763 Red. masses -- 1.3759 2.4254 4.2647 Frc consts -- 1.4654 2.6866 5.1668 IR Inten -- 4.7693 26.3500 10.1572 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.05 -0.01 -0.05 0.02 -0.04 -0.21 0.04 2 6 -0.02 0.08 -0.01 -0.01 -0.03 0.06 -0.12 0.23 0.12 3 6 0.03 -0.06 0.00 0.02 0.19 -0.12 0.00 -0.12 0.05 4 6 -0.05 0.03 0.04 -0.15 -0.03 0.17 0.09 0.00 -0.09 5 6 0.05 -0.03 -0.04 0.04 0.04 -0.04 -0.11 0.25 0.11 6 6 -0.01 -0.04 0.01 0.02 0.00 -0.04 0.11 -0.02 -0.19 7 1 -0.23 0.33 0.07 -0.26 0.36 0.07 0.00 0.01 0.00 8 1 0.13 0.02 -0.27 0.00 -0.04 0.03 0.19 -0.15 -0.34 9 1 0.08 -0.13 -0.09 0.17 -0.35 -0.10 0.09 -0.31 -0.10 10 6 0.04 -0.01 -0.04 0.05 -0.06 -0.02 0.02 0.00 -0.02 11 6 -0.01 0.05 -0.02 0.04 -0.07 -0.01 0.01 -0.03 0.01 12 1 -0.05 0.13 0.03 0.22 -0.33 -0.18 0.17 -0.31 -0.20 13 1 0.09 0.26 -0.11 0.03 0.00 -0.04 -0.05 -0.47 0.03 14 1 0.23 -0.27 -0.11 -0.31 0.36 0.13 -0.01 0.01 0.01 15 1 -0.10 -0.34 0.27 0.07 0.15 -0.14 0.04 0.07 -0.08 16 1 -0.29 -0.12 0.36 -0.08 -0.07 0.12 -0.06 -0.04 0.10 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 40 41 42 A A A Frequencies -- 1491.2174 1600.3855 1761.1478 Red. masses -- 9.7056 8.6317 9.9169 Frc consts -- 12.7162 13.0255 18.1224 IR Inten -- 233.3709 50.8391 3.2626 Atom AN X Y Z X Y Z X Y Z 1 6 -0.26 -0.06 0.51 -0.13 0.21 0.28 0.01 0.00 -0.02 2 6 0.21 -0.11 -0.22 0.16 -0.22 -0.26 -0.01 -0.01 0.01 3 6 -0.03 0.01 0.01 0.01 0.03 -0.02 -0.17 0.01 0.17 4 6 0.02 0.02 -0.07 0.02 0.01 -0.03 -0.15 0.63 -0.15 5 6 0.00 -0.22 0.10 -0.05 0.43 0.05 0.04 -0.05 -0.03 6 6 0.18 0.41 -0.25 -0.02 -0.46 -0.01 0.00 -0.02 0.01 7 1 0.00 -0.02 -0.01 0.00 -0.02 0.02 0.06 0.02 -0.07 8 1 -0.07 0.00 -0.07 0.13 0.15 -0.28 -0.01 -0.01 0.00 9 1 0.09 -0.15 -0.24 -0.01 0.16 -0.07 -0.04 0.02 0.04 10 6 -0.02 0.02 0.02 -0.04 0.02 0.03 0.12 -0.05 -0.10 11 6 -0.01 -0.01 0.02 0.02 -0.06 0.01 0.13 -0.49 0.11 12 1 -0.07 -0.28 -0.12 0.13 0.02 -0.12 -0.06 0.12 0.03 13 1 -0.06 0.01 -0.09 0.18 0.20 -0.21 0.00 0.00 -0.03 14 1 0.01 -0.05 -0.01 -0.03 0.00 0.03 -0.11 -0.15 0.19 15 1 0.01 0.07 -0.01 0.05 0.00 -0.04 0.19 -0.14 -0.14 16 1 0.02 0.03 -0.03 -0.01 0.04 -0.03 0.03 -0.08 0.01 17 16 0.01 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.09 -0.07 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1767.6419 2723.0444 2728.1193 Red. masses -- 9.8021 1.0945 1.0950 Frc consts -- 18.0451 4.7818 4.8015 IR Inten -- 3.6581 37.0297 40.8878 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 0.06 0.03 0.00 0.01 -0.01 0.00 0.00 0.00 3 6 0.48 -0.24 -0.38 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 -0.10 0.20 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 6 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.11 -0.17 0.20 0.30 0.32 -0.48 -0.03 -0.04 0.05 8 1 0.01 0.02 0.01 0.00 0.02 0.00 0.00 0.00 0.00 9 1 0.07 -0.09 -0.03 -0.04 -0.08 0.13 0.00 0.00 0.00 10 6 -0.39 0.18 0.31 0.00 -0.08 0.04 0.00 0.01 0.00 11 6 0.05 -0.17 0.03 -0.01 0.00 0.01 -0.06 0.00 0.06 12 1 -0.03 0.01 0.03 -0.01 -0.01 0.02 -0.06 -0.07 0.08 13 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 -0.02 -0.03 14 1 -0.07 -0.02 0.08 0.03 0.04 -0.05 0.26 0.40 -0.47 15 1 0.07 -0.05 -0.05 0.05 -0.04 -0.04 0.50 -0.40 -0.33 16 1 -0.09 0.27 -0.03 -0.31 0.65 -0.02 0.03 -0.07 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2736.1252 2743.3517 2753.0342 Red. masses -- 1.0731 1.0700 1.0734 Frc consts -- 4.7335 4.7445 4.7933 IR Inten -- 96.1931 23.7593 127.1996 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 2 6 0.02 0.03 -0.06 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 0.00 0.01 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 0.00 -0.01 -0.02 -0.03 0.02 0.03 0.03 -0.04 6 6 0.00 0.00 0.00 0.03 -0.03 -0.04 0.02 -0.01 -0.03 7 1 -0.04 -0.04 0.06 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 0.14 0.00 0.01 -0.10 0.00 0.01 -0.23 -0.01 9 1 -0.26 -0.49 0.80 -0.03 -0.05 0.09 0.01 0.02 -0.03 10 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 12 1 -0.05 -0.06 0.07 0.28 0.30 -0.36 -0.41 -0.45 0.53 13 1 0.02 -0.02 -0.02 -0.39 0.37 0.61 -0.25 0.25 0.40 14 1 -0.01 -0.01 0.02 0.02 0.04 -0.04 0.00 0.00 0.00 15 1 -0.01 0.01 0.01 0.05 -0.04 -0.03 -0.07 0.06 0.05 16 1 0.06 -0.12 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2771.0425 2779.5105 2788.2494 Red. masses -- 1.0745 1.0551 1.0544 Frc consts -- 4.8613 4.8026 4.8297 IR Inten -- 213.3724 220.6547 122.6307 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 2 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.05 -0.07 0.09 -0.28 -0.35 0.47 0.14 0.18 -0.24 8 1 -0.05 0.94 0.03 0.01 -0.13 0.00 0.00 0.08 0.00 9 1 0.04 0.07 -0.11 -0.01 -0.02 0.03 0.01 0.02 -0.03 10 6 0.01 0.00 -0.01 0.04 -0.02 -0.04 -0.02 0.01 0.02 11 6 0.00 0.00 0.00 -0.01 0.03 -0.01 -0.01 0.05 -0.01 12 1 -0.05 -0.06 0.07 0.00 0.00 0.00 -0.03 -0.04 0.05 13 1 -0.10 0.10 0.16 0.01 -0.01 -0.01 -0.02 0.02 0.04 14 1 0.01 0.01 -0.01 -0.15 -0.18 0.24 -0.28 -0.35 0.47 15 1 -0.02 0.02 0.01 0.22 -0.16 -0.16 0.42 -0.30 -0.30 16 1 -0.04 0.11 -0.01 -0.23 0.54 -0.04 0.12 -0.28 0.02 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 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 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1392.989441638.246621927.37440 X 0.99029 -0.11563 -0.07722 Y 0.11412 0.99318 -0.02372 Z 0.07944 0.01468 0.99673 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06218 0.05287 0.04494 Rotational constants (GHZ): 1.29559 1.10163 0.93637 1 imaginary frequencies ignored. Zero-point vibrational energy 344635.9 (Joules/Mol) 82.36995 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.82 140.45 211.03 260.75 319.66 (Kelvin) 363.73 426.67 471.74 481.96 577.62 615.04 655.10 706.39 791.47 858.70 868.65 1037.29 1121.26 1184.99 1209.65 1231.76 1319.06 1362.74 1366.70 1410.75 1423.51 1479.89 1495.77 1638.21 1649.10 1680.59 1701.59 1789.77 1878.85 1911.93 1934.47 1972.76 2063.17 2145.53 2302.59 2533.90 2543.24 3917.85 3925.15 3936.67 3947.07 3961.00 3986.91 3999.09 4011.66 Zero-point correction= 0.131265 (Hartree/Particle) Thermal correction to Energy= 0.141519 Thermal correction to Enthalpy= 0.142463 Thermal correction to Gibbs Free Energy= 0.095519 Sum of electronic and zero-point Energies= 0.140800 Sum of electronic and thermal Energies= 0.151054 Sum of electronic and thermal Enthalpies= 0.151998 Sum of electronic and thermal Free Energies= 0.105054 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.804 38.811 98.802 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.865 Vibrational 87.027 32.850 27.672 Vibration 1 0.596 1.976 4.688 Vibration 2 0.603 1.951 3.501 Vibration 3 0.617 1.906 2.715 Vibration 4 0.630 1.865 2.316 Vibration 5 0.648 1.807 1.941 Vibration 6 0.664 1.758 1.711 Vibration 7 0.690 1.680 1.436 Vibration 8 0.711 1.620 1.271 Vibration 9 0.716 1.606 1.236 Vibration 10 0.767 1.467 0.957 Vibration 11 0.789 1.410 0.867 Vibration 12 0.814 1.349 0.780 Vibration 13 0.847 1.270 0.681 Vibration 14 0.905 1.139 0.544 Vibration 15 0.955 1.039 0.455 Vibration 16 0.962 1.024 0.443 Q Log10(Q) Ln(Q) Total Bot 0.115975D-43 -43.935636 -101.165541 Total V=0 0.276622D+17 16.441886 37.858842 Vib (Bot) 0.180450D-57 -57.743644 -132.959653 Vib (Bot) 1 0.387051D+01 0.587768 1.353386 Vib (Bot) 2 0.210327D+01 0.322896 0.743495 Vib (Bot) 3 0.138378D+01 0.141066 0.324816 Vib (Bot) 4 0.110781D+01 0.044465 0.102384 Vib (Bot) 5 0.889488D+00 -0.050860 -0.117109 Vib (Bot) 6 0.770982D+00 -0.112956 -0.260091 Vib (Bot) 7 0.642536D+00 -0.192102 -0.442332 Vib (Bot) 8 0.570616D+00 -0.243656 -0.561040 Vib (Bot) 9 0.556070D+00 -0.254870 -0.586861 Vib (Bot) 10 0.443486D+00 -0.353120 -0.813089 Vib (Bot) 11 0.408401D+00 -0.388913 -0.895505 Vib (Bot) 12 0.375003D+00 -0.425965 -0.980820 Vib (Bot) 13 0.337431D+00 -0.471814 -1.086393 Vib (Bot) 14 0.285255D+00 -0.544767 -1.254372 Vib (Bot) 15 0.251003D+00 -0.600320 -1.382289 Vib (Bot) 16 0.246371D+00 -0.608411 -1.400918 Vib (V=0) 0.430407D+03 2.633879 6.064731 Vib (V=0) 1 0.440267D+01 0.643716 1.482212 Vib (V=0) 2 0.266189D+01 0.425190 0.979036 Vib (V=0) 3 0.197134D+01 0.294761 0.678713 Vib (V=0) 4 0.171542D+01 0.234370 0.539656 Vib (V=0) 5 0.152039D+01 0.181954 0.418965 Vib (V=0) 6 0.141892D+01 0.151958 0.349896 Vib (V=0) 7 0.131416D+01 0.118648 0.273196 Vib (V=0) 8 0.125868D+01 0.099917 0.230067 Vib (V=0) 9 0.124781D+01 0.096147 0.221387 Vib (V=0) 10 0.116834D+01 0.067570 0.155585 Vib (V=0) 11 0.114559D+01 0.059031 0.135923 Vib (V=0) 12 0.112500D+01 0.051153 0.117785 Vib (V=0) 13 0.110321D+01 0.042657 0.098222 Vib (V=0) 14 0.107565D+01 0.031670 0.072923 Vib (V=0) 15 0.105947D+01 0.025087 0.057765 Vib (V=0) 16 0.105740D+01 0.024241 0.055816 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.750746D+06 5.875493 13.528823 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002480 0.000001381 -0.000000427 2 6 -0.000004592 -0.000001361 0.000001016 3 6 -0.000001359 -0.000001506 0.000001761 4 6 -0.000002500 0.000003902 -0.000001286 5 6 0.000000848 -0.000000272 -0.000000939 6 6 -0.000001092 -0.000000954 0.000000650 7 1 -0.000000100 -0.000000042 0.000000230 8 1 -0.000000528 -0.000000084 0.000000253 9 1 0.000000258 -0.000000792 0.000000612 10 6 0.000002111 0.000001037 -0.000003056 11 6 -0.000001626 0.000000446 0.000002493 12 1 -0.000000012 0.000000317 0.000000068 13 1 0.000000446 -0.000000027 -0.000000276 14 1 -0.000001249 0.000000318 -0.000001484 15 1 0.000003808 -0.000004138 0.000001516 16 1 0.000000326 0.000000311 0.000000241 17 16 0.000001565 -0.000001524 -0.000001312 18 8 0.000000054 0.000000632 -0.000000145 19 8 0.000001162 0.000002356 0.000000086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004592 RMS 0.000001592 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000006123 RMS 0.000001259 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 --- -0.07495 0.00215 0.01082 0.01161 0.01249 Eigenvalues --- 0.01688 0.01837 0.01926 0.01959 0.02071 Eigenvalues --- 0.02530 0.02975 0.04213 0.04429 0.04712 Eigenvalues --- 0.05445 0.07218 0.07904 0.08495 0.08532 Eigenvalues --- 0.08610 0.10139 0.10339 0.10663 0.10776 Eigenvalues --- 0.10853 0.13988 0.14735 0.15125 0.16088 Eigenvalues --- 0.18492 0.22371 0.25907 0.26451 0.26828 Eigenvalues --- 0.26896 0.27044 0.27599 0.27924 0.28067 Eigenvalues --- 0.28527 0.36633 0.37091 0.39171 0.44803 Eigenvalues --- 0.50192 0.53860 0.62495 0.75609 0.76644 Eigenvalues --- 0.81661 Eigenvectors required to have negative eigenvalues: R6 R19 D28 D36 R2 1 0.76463 -0.23250 0.18915 -0.18348 0.16936 D37 R1 R11 D1 D30 1 -0.16461 -0.16224 -0.15556 0.15020 0.14114 Angle between quadratic step and forces= 69.18 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00040597 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63214 0.00000 0.00000 0.00001 0.00001 2.63214 R2 2.66455 0.00000 0.00000 -0.00001 -0.00001 2.66454 R3 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R4 2.81133 0.00000 0.00000 -0.00001 -0.00001 2.81132 R5 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R6 3.62421 0.00000 0.00000 0.00004 0.00004 3.62425 R7 2.80997 0.00000 0.00000 0.00000 0.00000 2.80997 R8 2.53220 0.00000 0.00000 0.00000 0.00000 2.53220 R9 2.79567 0.00000 0.00000 0.00001 0.00001 2.79568 R10 2.53484 0.00000 0.00000 -0.00001 -0.00001 2.53484 R11 2.62151 0.00000 0.00000 0.00001 0.00001 2.62153 R12 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R13 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R14 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R15 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 R16 2.04098 0.00000 0.00000 -0.00001 -0.00001 2.04097 R17 2.04017 -0.00001 0.00000 -0.00002 -0.00002 2.04015 R18 2.69533 0.00000 0.00000 0.00001 0.00001 2.69534 R19 2.78078 0.00000 0.00000 0.00001 0.00001 2.78079 A1 2.05871 0.00000 0.00000 0.00001 0.00001 2.05872 A2 2.11118 0.00000 0.00000 -0.00001 -0.00001 2.11117 A3 2.10175 0.00000 0.00000 0.00000 0.00000 2.10176 A4 2.08642 0.00000 0.00000 0.00005 0.00005 2.08647 A5 2.11137 0.00000 0.00000 -0.00003 -0.00003 2.11134 A6 1.67341 0.00000 0.00000 -0.00002 -0.00002 1.67340 A7 2.04579 0.00000 0.00000 0.00000 0.00000 2.04579 A8 1.63246 0.00000 0.00000 -0.00011 -0.00011 1.63235 A9 1.66836 0.00000 0.00000 0.00004 0.00004 1.66841 A10 2.01007 0.00000 0.00000 0.00000 0.00000 2.01007 A11 2.10674 0.00000 0.00000 0.00001 0.00001 2.10675 A12 2.16631 0.00000 0.00000 -0.00001 -0.00001 2.16630 A13 2.01144 0.00000 0.00000 0.00000 0.00000 2.01144 A14 2.15276 0.00000 0.00000 0.00001 0.00001 2.15277 A15 2.11887 0.00000 0.00000 -0.00001 -0.00001 2.11887 A16 2.08803 0.00000 0.00000 -0.00005 -0.00005 2.08798 A17 2.02899 0.00000 0.00000 0.00000 0.00000 2.02899 A18 2.10212 0.00000 0.00000 0.00001 0.00001 2.10212 A19 2.08931 0.00000 0.00000 -0.00001 -0.00001 2.08930 A20 2.08355 0.00000 0.00000 0.00001 0.00001 2.08356 A21 2.10313 0.00000 0.00000 0.00000 0.00000 2.10313 A22 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A23 2.15401 0.00000 0.00000 -0.00001 -0.00001 2.15400 A24 1.97356 0.00000 0.00000 0.00001 0.00001 1.97357 A25 2.15191 0.00000 0.00000 0.00002 0.00002 2.15194 A26 2.15886 0.00000 0.00000 -0.00003 -0.00003 2.15883 A27 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A28 2.28112 0.00000 0.00000 -0.00004 -0.00004 2.28108 A29 2.09585 0.00001 0.00000 -0.00002 -0.00002 2.09583 D1 -0.53188 0.00000 0.00000 0.00007 0.00007 -0.53181 D2 2.91659 0.00000 0.00000 -0.00002 -0.00002 2.91657 D3 1.16885 0.00000 0.00000 -0.00005 -0.00005 1.16880 D4 2.77172 0.00000 0.00000 0.00005 0.00005 2.77177 D5 -0.06299 0.00000 0.00000 -0.00004 -0.00004 -0.06303 D6 -1.81073 0.00000 0.00000 -0.00007 -0.00007 -1.81080 D7 0.02226 0.00000 0.00000 0.00007 0.00007 0.02233 D8 -2.99138 0.00000 0.00000 0.00007 0.00007 -2.99131 D9 3.00276 0.00000 0.00000 0.00008 0.00008 3.00284 D10 -0.01089 0.00000 0.00000 0.00009 0.00009 -0.01080 D11 0.51233 0.00000 0.00000 -0.00038 -0.00038 0.51195 D12 -2.61695 0.00000 0.00000 -0.00053 -0.00053 -2.61748 D13 -2.92481 0.00000 0.00000 -0.00030 -0.00030 -2.92510 D14 0.22910 0.00000 0.00000 -0.00045 -0.00045 0.22865 D15 -1.21203 0.00000 0.00000 -0.00030 -0.00030 -1.21234 D16 1.94188 0.00000 0.00000 -0.00046 -0.00046 1.94142 D17 -1.12030 0.00000 0.00000 -0.00007 -0.00007 -1.12037 D18 0.97754 0.00000 0.00000 -0.00004 -0.00004 0.97750 D19 3.03360 0.00000 0.00000 -0.00005 -0.00005 3.03355 D20 -0.01346 0.00000 0.00000 0.00052 0.00052 -0.01294 D21 -3.13906 0.00000 0.00000 0.00058 0.00058 -3.13848 D22 3.11534 0.00000 0.00000 0.00068 0.00068 3.11602 D23 -0.01026 0.00000 0.00000 0.00074 0.00074 -0.00952 D24 -0.02166 0.00000 0.00000 0.00013 0.00013 -0.02153 D25 3.12204 0.00000 0.00000 0.00013 0.00013 3.12218 D26 3.13339 0.00000 0.00000 -0.00003 -0.00003 3.13336 D27 -0.00609 0.00000 0.00000 -0.00003 -0.00003 -0.00612 D28 -0.47585 0.00000 0.00000 -0.00040 -0.00040 -0.47625 D29 3.04063 0.00000 0.00000 -0.00028 -0.00028 3.04035 D30 2.65009 0.00000 0.00000 -0.00046 -0.00046 2.64963 D31 -0.11661 0.00000 0.00000 -0.00034 -0.00034 -0.11695 D32 -3.13874 0.00000 0.00000 -0.00001 -0.00001 -3.13875 D33 -0.00749 0.00000 0.00000 -0.00001 -0.00001 -0.00750 D34 0.01979 0.00000 0.00000 0.00006 0.00006 0.01985 D35 -3.13214 0.00000 0.00000 0.00006 0.00006 -3.13208 D36 0.49147 0.00000 0.00000 0.00009 0.00009 0.49156 D37 -2.77953 0.00000 0.00000 0.00008 0.00008 -2.77944 D38 -3.04091 0.00000 0.00000 -0.00004 -0.00004 -3.04095 D39 -0.02872 0.00000 0.00000 -0.00004 -0.00004 -0.02877 D40 -1.84506 0.00000 0.00000 0.00011 0.00011 -1.84495 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001188 0.001800 YES RMS Displacement 0.000406 0.001200 YES Predicted change in Energy=-3.846128D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3929 -DE/DX = 0.0 ! ! R2 R(1,6) 1.41 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0844 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4877 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0917 -DE/DX = 0.0 ! ! R6 R(2,19) 1.9178 -DE/DX = 0.0 ! ! R7 R(3,4) 1.487 -DE/DX = 0.0 ! ! R8 R(3,10) 1.34 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4794 -DE/DX = 0.0 ! ! R10 R(4,11) 1.3414 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3872 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0904 -DE/DX = 0.0 ! ! R13 R(6,13) 1.0904 -DE/DX = 0.0 ! ! R14 R(7,10) 1.0806 -DE/DX = 0.0 ! ! R15 R(10,16) 1.0816 -DE/DX = 0.0 ! ! R16 R(11,14) 1.08 -DE/DX = 0.0 ! ! R17 R(11,15) 1.0796 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4263 -DE/DX = 0.0 ! ! R19 R(17,19) 1.4715 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9554 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.9617 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.4216 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.5429 -DE/DX = 0.0 ! ! A5 A(1,2,9) 120.9728 -DE/DX = 0.0 ! ! A6 A(1,2,19) 95.8795 -DE/DX = 0.0 ! ! A7 A(3,2,9) 117.2153 -DE/DX = 0.0 ! ! A8 A(3,2,19) 93.5331 -DE/DX = 0.0 ! ! A9 A(9,2,19) 95.5902 -DE/DX = 0.0 ! ! A10 A(2,3,4) 115.1686 -DE/DX = 0.0 ! ! A11 A(2,3,10) 120.7071 -DE/DX = 0.0 ! ! A12 A(4,3,10) 124.1203 -DE/DX = 0.0 ! ! A13 A(3,4,5) 115.247 -DE/DX = 0.0 ! ! A14 A(3,4,11) 123.3441 -DE/DX = 0.0 ! ! A15 A(5,4,11) 121.4024 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.6352 -DE/DX = 0.0 ! ! A17 A(4,5,12) 116.2527 -DE/DX = 0.0 ! ! A18 A(6,5,12) 120.4425 -DE/DX = 0.0 ! ! A19 A(1,6,5) 119.7088 -DE/DX = 0.0 ! ! A20 A(1,6,13) 119.3787 -DE/DX = 0.0 ! ! A21 A(5,6,13) 120.5002 -DE/DX = 0.0 ! ! A22 A(3,10,7) 123.5074 -DE/DX = 0.0 ! ! A23 A(3,10,16) 123.4157 -DE/DX = 0.0 ! ! A24 A(7,10,16) 113.0768 -DE/DX = 0.0 ! ! A25 A(4,11,14) 123.2955 -DE/DX = 0.0 ! ! A26 A(4,11,15) 123.6933 -DE/DX = 0.0 ! ! A27 A(14,11,15) 113.0089 -DE/DX = 0.0 ! ! A28 A(18,17,19) 130.6987 -DE/DX = 0.0 ! ! A29 A(2,19,17) 120.0833 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -30.4746 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 167.1085 -DE/DX = 0.0 ! ! D3 D(6,1,2,19) 66.9703 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) 158.8078 -DE/DX = 0.0 ! ! D5 D(8,1,2,9) -3.6091 -DE/DX = 0.0 ! ! D6 D(8,1,2,19) -103.7473 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 1.2757 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) -171.3937 -DE/DX = 0.0 ! ! D9 D(8,1,6,5) 172.0455 -DE/DX = 0.0 ! ! D10 D(8,1,6,13) -0.6239 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 29.3543 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) -149.9401 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) -167.5791 -DE/DX = 0.0 ! ! D14 D(9,2,3,10) 13.1266 -DE/DX = 0.0 ! ! D15 D(19,2,3,4) -69.4444 -DE/DX = 0.0 ! ! D16 D(19,2,3,10) 111.2613 -DE/DX = 0.0 ! ! D17 D(1,2,19,17) -64.1887 -DE/DX = 0.0 ! ! D18 D(3,2,19,17) 56.009 -DE/DX = 0.0 ! ! D19 D(9,2,19,17) 173.8124 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -0.7711 -DE/DX = 0.0 ! ! D21 D(2,3,4,11) -179.855 -DE/DX = 0.0 ! ! D22 D(10,3,4,5) 178.4961 -DE/DX = 0.0 ! ! D23 D(10,3,4,11) -0.5878 -DE/DX = 0.0 ! ! D24 D(2,3,10,7) -1.2412 -DE/DX = 0.0 ! ! D25 D(2,3,10,16) 178.8799 -DE/DX = 0.0 ! ! D26 D(4,3,10,7) 179.5303 -DE/DX = 0.0 ! ! D27 D(4,3,10,16) -0.3487 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -27.2643 -DE/DX = 0.0 ! ! D29 D(3,4,5,12) 174.2154 -DE/DX = 0.0 ! ! D30 D(11,4,5,6) 151.839 -DE/DX = 0.0 ! ! D31 D(11,4,5,12) -6.6812 -DE/DX = 0.0 ! ! D32 D(3,4,11,14) -179.8368 -DE/DX = 0.0 ! ! D33 D(3,4,11,15) -0.4293 -DE/DX = 0.0 ! ! D34 D(5,4,11,14) 1.1339 -DE/DX = 0.0 ! ! D35 D(5,4,11,15) -179.4585 -DE/DX = 0.0 ! ! D36 D(4,5,6,1) 28.159 -DE/DX = 0.0 ! ! D37 D(4,5,6,13) -159.2552 -DE/DX = 0.0 ! ! D38 D(12,5,6,1) -174.2314 -DE/DX = 0.0 ! ! D39 D(12,5,6,13) -1.6456 -DE/DX = 0.0 ! ! 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0,-0.00000390,0.00000129,-0.00000085,0.00000027,0.00000094,0.00000109, 0.00000095,-0.00000065,0.00000010,0.00000004,-0.00000023,0.00000053,0. 00000008,-0.00000025,-0.00000026,0.00000079,-0.00000061,-0.00000211,-0 .00000104,0.00000306,0.00000163,-0.00000045,-0.00000249,0.00000001,-0. 00000032,-0.00000007,-0.00000045,0.00000003,0.00000028,0.00000125,-0.0 0000032,0.00000148,-0.00000381,0.00000414,-0.00000152,-0.00000033,-0.0 0000031,-0.00000024,-0.00000157,0.00000152,0.00000131,-0.00000005,-0.0 0000063,0.00000015,-0.00000116,-0.00000236,-0.00000009|||@ Sometimes the fool who rushes in gets the job done. -- Al Bernstein Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 08 13:36:29 2018.