Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4616. 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 17-Dec-2017 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercis e_3\Extension\Exo\E3x_exo_fIRCTSE_vhp115.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 -0.58824 0.387 0. C -0.64077 1.76722 -0.12914 C 0.4058 2.46973 -0.90363 C 1.04902 1.66496 -1.97587 C 0.53268 0.27738 -2.12159 C 0.02312 -0.38638 -1.00811 H 0.27764 4.32192 0.14964 H -1.11867 -0.11361 0.81059 H -1.19133 2.36929 0.59437 C 0.74711 3.73728 -0.62771 C 2.03449 2.11473 -2.76461 H 0.82464 -0.27236 -3.01846 H -0.04102 -1.46867 -0.98475 H 2.49 1.52351 -3.5461 H 2.45444 3.10827 -2.68527 H 1.51041 4.28197 -1.16271 O -2.25357 3.18106 -2.21804 S -1.99045 1.79282 -2.02333 O -1.16567 0.85427 -2.80066 Add virtual bond connecting atoms O19 and C5 Dist= 3.62D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3872 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.41 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0904 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4794 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0904 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.487 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3414 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4877 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.34 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3929 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0917 calculate D2E/DX2 analytically ! ! R12 R(5,19) 1.9179 calculate D2E/DX2 analytically ! ! R13 R(6,13) 1.0844 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.08 calculate D2E/DX2 analytically ! ! R15 R(10,16) 1.0796 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0806 calculate D2E/DX2 analytically ! ! R17 R(11,15) 1.0816 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4263 calculate D2E/DX2 analytically ! ! R19 R(18,19) 1.4715 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.7076 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.5009 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 119.379 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.6302 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 120.4438 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.2533 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 115.2463 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 121.4016 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 123.3455 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 115.169 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 124.1194 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.7077 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.5479 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.2146 calculate D2E/DX2 analytically ! ! A15 A(4,5,19) 93.5243 calculate D2E/DX2 analytically ! ! A16 A(6,5,12) 120.9713 calculate D2E/DX2 analytically ! ! A17 A(6,5,19) 95.8791 calculate D2E/DX2 analytically ! ! A18 A(12,5,19) 95.5899 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 117.9559 calculate D2E/DX2 analytically ! ! A20 A(1,6,13) 120.4215 calculate D2E/DX2 analytically ! ! A21 A(5,6,13) 120.9612 calculate D2E/DX2 analytically ! ! A22 A(3,10,7) 123.2968 calculate D2E/DX2 analytically ! ! A23 A(3,10,16) 123.6918 calculate D2E/DX2 analytically ! ! A24 A(7,10,16) 113.0091 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 123.5073 calculate D2E/DX2 analytically ! ! A26 A(4,11,15) 123.4155 calculate D2E/DX2 analytically ! ! A27 A(14,11,15) 113.0771 calculate D2E/DX2 analytically ! ! A28 A(17,18,19) 130.698 calculate D2E/DX2 analytically ! ! A29 A(5,19,18) 120.076 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -28.1679 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 174.2314 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 159.2479 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 1.6473 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.2845 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -172.0539 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 171.3833 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.6139 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 27.3069 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -151.7889 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -174.1812 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 6.723 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.7161 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -178.5672 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 179.7923 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 0.509 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -1.1407 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,16) 179.4509 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) 179.8382 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,16) 0.4298 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -29.315 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 167.6084 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,19) 69.4788 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,6) 149.9949 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,12) -13.0818 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,19) -111.2114 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -179.5266 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,15) 0.3527 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,14) 1.2279 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,15) -178.8928 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 30.4691 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -158.8138 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -167.1035 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 3.6136 calculate D2E/DX2 analytically ! ! D35 D(19,5,6,1) -66.9662 calculate D2E/DX2 analytically ! ! D36 D(19,5,6,13) 103.7509 calculate D2E/DX2 analytically ! ! D37 D(4,5,19,18) -56.0069 calculate D2E/DX2 analytically ! ! D38 D(6,5,19,18) 64.1944 calculate D2E/DX2 analytically ! ! D39 D(12,5,19,18) -173.8082 calculate D2E/DX2 analytically ! ! D40 D(17,18,19,5) 105.7124 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 -0.588235 0.386997 0.000000 2 6 0 -0.640765 1.767223 -0.129136 3 6 0 0.405799 2.469733 -0.903630 4 6 0 1.049017 1.664965 -1.975874 5 6 0 0.532679 0.277383 -2.121590 6 6 0 0.023116 -0.386381 -1.008112 7 1 0 0.277640 4.321925 0.149635 8 1 0 -1.118670 -0.113613 0.810585 9 1 0 -1.191328 2.369293 0.594368 10 6 0 0.747107 3.737277 -0.627709 11 6 0 2.034494 2.114727 -2.764613 12 1 0 0.824637 -0.272361 -3.018463 13 1 0 -0.041015 -1.468671 -0.984751 14 1 0 2.489998 1.523507 -3.546101 15 1 0 2.454441 3.108268 -2.685272 16 1 0 1.510406 4.281971 -1.162707 17 8 0 -2.253568 3.181062 -2.218037 18 16 0 -1.990450 1.792820 -2.023330 19 8 0 -1.165669 0.854272 -2.800655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387249 0.000000 3 C 2.478395 1.479411 0.000000 4 C 2.866684 2.505247 1.486973 0.000000 5 C 2.402001 2.750721 2.511160 1.487690 0.000000 6 C 1.410019 2.418956 2.883531 2.489389 1.392864 7 H 4.031847 2.729044 2.134574 3.488875 4.645625 8 H 1.090422 2.156157 3.454883 3.953044 3.387843 9 H 2.155572 1.090443 2.192008 3.481575 3.837280 10 C 3.660810 2.460869 1.341377 2.490618 3.774722 11 C 4.184118 3.771407 2.498386 1.339985 2.458609 12 H 3.397364 3.828252 3.488126 2.211463 1.091714 13 H 2.170873 3.400410 3.964499 3.462682 2.161072 14 H 4.831357 4.640768 3.495981 2.135895 2.722711 15 H 4.886090 4.232320 2.789070 2.135787 3.467682 16 H 4.574604 3.466953 2.138103 2.779000 4.232273 17 O 3.936981 2.993924 3.050555 3.642013 4.025398 18 S 2.834856 2.326000 2.730192 3.042525 2.944891 19 O 2.897489 2.871588 2.945833 2.498464 1.917894 6 7 8 9 10 6 C 0.000000 7 H 4.855235 0.000000 8 H 2.164656 4.696864 0.000000 9 H 3.411240 2.483632 2.493361 0.000000 10 C 4.203977 1.080035 4.514329 2.668779 0.000000 11 C 3.658754 4.055996 5.262127 4.664063 2.975969 12 H 2.167244 5.607452 4.296889 4.908666 4.668931 13 H 1.084440 5.909262 2.494144 4.306600 5.277358 14 H 4.021762 5.136549 5.889258 5.604552 4.056533 15 H 4.575672 3.774669 5.947155 4.959209 2.746672 16 H 4.901983 1.800986 5.488814 3.747668 1.079602 17 O 4.401575 3.648898 4.616863 3.113992 3.441303 18 S 3.135926 4.032664 3.524991 2.797009 3.636329 19 O 2.483071 4.776188 3.738992 3.717812 4.085600 11 12 13 14 15 11 C 0.000000 12 H 2.688193 0.000000 13 H 4.507370 2.513264 0.000000 14 H 1.080624 2.505388 4.681845 0.000000 15 H 1.081561 3.767749 5.483379 1.803818 0.000000 16 H 2.745490 4.965486 5.958897 3.774823 2.141725 17 O 4.452335 4.694908 5.294941 5.197371 4.731697 18 S 4.105277 3.630424 3.939069 4.739808 4.682481 19 O 3.439635 2.297403 3.155696 3.790444 4.266029 16 17 18 19 16 H 0.000000 17 O 4.061185 0.000000 18 S 4.380929 1.426309 0.000000 19 O 4.646867 2.633803 1.471520 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 0.217602 1.282431 1.585790 2 6 0 0.270132 -0.097795 1.456654 3 6 0 -0.776432 -0.800305 0.682160 4 6 0 -1.419650 0.004463 -0.390084 5 6 0 -0.903312 1.392045 -0.535800 6 6 0 -0.393749 2.055809 0.577678 7 1 0 -0.648274 -2.652497 1.735425 8 1 0 0.748037 1.783041 2.396375 9 1 0 0.820695 -0.699865 2.180158 10 6 0 -1.117741 -2.067849 0.958081 11 6 0 -2.405127 -0.445299 -1.178823 12 1 0 -1.195270 1.941789 -1.432673 13 1 0 -0.329617 3.138099 0.601039 14 1 0 -2.860631 0.145922 -1.960311 15 1 0 -2.825074 -1.438839 -1.099482 16 1 0 -1.881040 -2.612543 0.423083 17 8 0 1.882935 -1.511635 -0.632247 18 16 0 1.619817 -0.123392 -0.437540 19 8 0 0.795036 0.815156 -1.214865 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954230 1.1016409 0.9365104 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 349.5551338576 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953540574011E-02 A.U. after 22 cycles NFock= 21 Conv=0.32D-08 -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 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=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.17D-03 Max=9.95D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.45D-04 Max=4.75D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.02D-04 Max=1.13D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.30D-05 Max=2.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.40D-06 Max=9.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.55D-06 Max=3.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.70D-07 Max=6.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=1.72D-07 Max=1.73D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=2.81D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=6.11D-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 -- -1.16841 -1.10720 -1.07131 -1.01435 -0.99006 Alpha occ. eigenvalues -- -0.89903 -0.84810 -0.77213 -0.74855 -0.71659 Alpha occ. eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58671 -0.54654 Alpha occ. eigenvalues -- -0.53933 -0.52507 -0.51867 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47188 -0.45401 -0.44349 -0.43331 -0.42618 Alpha occ. eigenvalues -- -0.40268 -0.36912 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03077 -0.01505 0.02235 0.02839 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10159 0.13393 0.13873 0.15207 Alpha virt. eigenvalues -- 0.16633 0.17305 0.18841 0.19593 0.20803 Alpha virt. eigenvalues -- 0.20987 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22700 0.22841 0.23894 0.27505 0.28504 Alpha virt. eigenvalues -- 0.29044 0.29772 0.32660 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.005672 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.345789 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.930412 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.021865 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.877266 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.339782 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 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 0.838984 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.863391 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.832231 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.358022 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.319855 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856823 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 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 0.833274 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.843402 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838875 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841049 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.612421 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.830056 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 O 0.000000 18 S 0.000000 19 O 6.610830 Mulliken charges: 1 1 C -0.005672 2 C -0.345789 3 C 0.069588 4 C -0.021865 5 C 0.122734 6 C -0.339782 7 H 0.161016 8 H 0.136609 9 H 0.167769 10 C -0.358022 11 C -0.319855 12 H 0.143177 13 H 0.166726 14 H 0.156598 15 H 0.161125 16 H 0.158951 17 O -0.612421 18 S 1.169944 19 O -0.610830 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.130937 2 C -0.178020 3 C 0.069588 4 C -0.021865 5 C 0.265911 6 C -0.173056 10 C -0.038055 11 C -0.002132 17 O -0.612421 18 S 1.169944 19 O -0.610830 APT charges: 1 1 C -0.005672 2 C -0.345789 3 C 0.069588 4 C -0.021865 5 C 0.122734 6 C -0.339782 7 H 0.161016 8 H 0.136609 9 H 0.167769 10 C -0.358022 11 C -0.319855 12 H 0.143177 13 H 0.166726 14 H 0.156598 15 H 0.161125 16 H 0.158951 17 O -0.612421 18 S 1.169944 19 O -0.610830 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.130937 2 C -0.178020 3 C 0.069588 4 C -0.021865 5 C 0.265911 6 C -0.173056 10 C -0.038055 11 C -0.002132 17 O -0.612421 18 S 1.169944 19 O -0.610830 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6155 Y= 1.0778 Z= 1.4845 Tot= 1.9350 N-N= 3.495551338576D+02 E-N=-6.274440225993D+02 KE=-3.453929095501D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 69.730 -17.892 123.310 17.777 -5.516 75.230 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 0.000002975 -0.000007001 -0.000002153 2 6 -0.000000569 -0.000000626 0.000000478 3 6 0.000000385 0.000000886 -0.000000068 4 6 -0.000001828 0.000000147 -0.000003727 5 6 0.000003734 0.000001648 -0.000004367 6 6 -0.000003215 0.000001551 0.000005168 7 1 0.000000037 -0.000000094 -0.000000096 8 1 0.000000632 -0.000000195 0.000000763 9 1 0.000001613 0.000000070 0.000001428 10 6 -0.000001326 -0.000000080 -0.000002000 11 6 0.000001703 -0.000001423 0.000002336 12 1 0.000002341 -0.000001721 0.000001043 13 1 -0.000000119 0.000000290 0.000000151 14 1 -0.000000201 0.000000138 0.000000232 15 1 -0.000000137 0.000000256 0.000000119 16 1 -0.000000158 -0.000000121 -0.000000065 17 8 0.000002042 0.000002887 -0.000000225 18 16 -0.000013597 0.000004863 -0.000001388 19 8 0.000005686 -0.000001476 0.000002370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013597 RMS 0.000002815 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022532 RMS 0.000003347 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 --- -0.07494 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 --- 0.05446 0.07219 0.07904 0.08496 0.08532 Eigenvalues --- 0.08610 0.10138 0.10339 0.10663 0.10776 Eigenvalues --- 0.10853 0.13987 0.14735 0.15125 0.16088 Eigenvalues --- 0.18493 0.22376 0.25907 0.26451 0.26828 Eigenvalues --- 0.26897 0.27044 0.27599 0.27924 0.28068 Eigenvalues --- 0.28525 0.36632 0.37091 0.39172 0.44803 Eigenvalues --- 0.50193 0.53859 0.62496 0.75611 0.76645 Eigenvalues --- 0.81674 Eigenvectors required to have negative eigenvalues: R12 R19 D9 D1 R2 1 0.76463 -0.23249 -0.18913 0.18350 0.16936 D3 R10 R1 D31 D10 1 0.16462 -0.16224 -0.15557 -0.15017 -0.14114 RFO step: Lambda0=7.694110626D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00035699 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62152 0.00000 0.00000 0.00000 0.00000 2.62153 R2 2.66455 -0.00001 0.00000 -0.00001 -0.00001 2.66454 R3 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R4 2.79568 0.00000 0.00000 0.00000 0.00000 2.79568 R5 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R6 2.80997 0.00000 0.00000 0.00000 0.00000 2.80997 R7 2.53483 0.00000 0.00000 0.00000 0.00000 2.53484 R8 2.81133 0.00000 0.00000 0.00000 0.00000 2.81132 R9 2.53220 0.00000 0.00000 0.00000 0.00000 2.53220 R10 2.63213 0.00000 0.00000 0.00001 0.00001 2.63214 R11 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R12 3.62429 0.00001 0.00000 -0.00005 -0.00005 3.62425 R13 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R14 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R15 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R16 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R17 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 R18 2.69533 0.00000 0.00000 0.00001 0.00001 2.69534 R19 2.78077 0.00001 0.00000 0.00002 0.00002 2.78079 A1 2.08929 0.00000 0.00000 0.00001 0.00001 2.08930 A2 2.10314 0.00000 0.00000 -0.00001 -0.00001 2.10313 A3 2.08356 0.00000 0.00000 0.00000 0.00000 2.08356 A4 2.08794 0.00000 0.00000 0.00004 0.00004 2.08798 A5 2.10214 0.00000 0.00000 -0.00002 -0.00002 2.10212 A6 2.02900 0.00000 0.00000 -0.00001 -0.00001 2.02899 A7 2.01143 0.00000 0.00000 0.00001 0.00001 2.01144 A8 2.11886 0.00000 0.00000 0.00001 0.00001 2.11887 A9 2.15278 0.00000 0.00000 -0.00001 -0.00001 2.15277 A10 2.01008 0.00000 0.00000 -0.00001 -0.00001 2.01007 A11 2.16629 0.00000 0.00000 0.00001 0.00001 2.16630 A12 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A13 2.08650 0.00000 0.00000 -0.00004 -0.00004 2.08647 A14 2.04578 0.00000 0.00000 0.00001 0.00001 2.04579 A15 1.63231 0.00000 0.00000 0.00005 0.00005 1.63235 A16 2.11135 0.00000 0.00000 0.00000 0.00000 2.11134 A17 1.67341 0.00001 0.00000 -0.00001 -0.00001 1.67340 A18 1.66836 0.00000 0.00000 0.00005 0.00005 1.66841 A19 2.05872 0.00000 0.00000 0.00000 0.00000 2.05872 A20 2.10175 0.00000 0.00000 0.00000 0.00000 2.10176 A21 2.11117 0.00000 0.00000 0.00000 0.00000 2.11117 A22 2.15193 0.00000 0.00000 0.00000 0.00000 2.15194 A23 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A24 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A25 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A26 2.15401 0.00000 0.00000 0.00000 0.00000 2.15400 A27 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A28 2.28111 0.00000 0.00000 -0.00003 -0.00003 2.28108 A29 2.09572 0.00002 0.00000 0.00011 0.00011 2.09583 D1 -0.49162 0.00000 0.00000 0.00006 0.00006 -0.49156 D2 3.04091 0.00000 0.00000 0.00004 0.00004 3.04095 D3 2.77940 0.00000 0.00000 0.00004 0.00004 2.77944 D4 0.02875 0.00000 0.00000 0.00002 0.00002 0.02877 D5 -0.02242 0.00000 0.00000 0.00009 0.00009 -0.02233 D6 -3.00291 0.00000 0.00000 0.00007 0.00007 -3.00284 D7 2.99120 0.00000 0.00000 0.00011 0.00011 2.99131 D8 0.01072 0.00000 0.00000 0.00009 0.00009 0.01080 D9 0.47660 0.00000 0.00000 -0.00034 -0.00034 0.47625 D10 -2.64922 0.00000 0.00000 -0.00041 -0.00041 -2.64963 D11 -3.04003 0.00000 0.00000 -0.00032 -0.00032 -3.04035 D12 0.11734 0.00000 0.00000 -0.00039 -0.00039 0.11695 D13 0.01250 0.00000 0.00000 0.00044 0.00044 0.01294 D14 -3.11659 0.00000 0.00000 0.00057 0.00057 -3.11602 D15 3.13797 0.00000 0.00000 0.00051 0.00051 3.13848 D16 0.00888 0.00000 0.00000 0.00064 0.00064 0.00952 D17 -0.01991 0.00000 0.00000 0.00006 0.00006 -0.01985 D18 3.13201 0.00000 0.00000 0.00007 0.00007 3.13208 D19 3.13877 0.00000 0.00000 -0.00002 -0.00002 3.13875 D20 0.00750 0.00000 0.00000 0.00000 0.00000 0.00750 D21 -0.51164 0.00000 0.00000 -0.00031 -0.00031 -0.51195 D22 2.92532 0.00000 0.00000 -0.00021 -0.00021 2.92510 D23 1.21263 0.00000 0.00000 -0.00030 -0.00030 1.21234 D24 2.61790 0.00000 0.00000 -0.00043 -0.00043 2.61748 D25 -0.22832 0.00000 0.00000 -0.00033 -0.00033 -0.22865 D26 -1.94100 0.00000 0.00000 -0.00041 -0.00041 -1.94142 D27 -3.13333 0.00000 0.00000 -0.00003 -0.00003 -3.13336 D28 0.00616 0.00000 0.00000 -0.00004 -0.00004 0.00612 D29 0.02143 0.00000 0.00000 0.00010 0.00010 0.02153 D30 -3.12227 0.00000 0.00000 0.00009 0.00009 -3.12218 D31 0.53179 0.00000 0.00000 0.00003 0.00003 0.53181 D32 -2.77182 0.00000 0.00000 0.00005 0.00005 -2.77177 D33 -2.91651 0.00000 0.00000 -0.00007 -0.00007 -2.91657 D34 0.06307 0.00000 0.00000 -0.00004 -0.00004 0.06303 D35 -1.16878 0.00000 0.00000 -0.00002 -0.00002 -1.16880 D36 1.81079 0.00000 0.00000 0.00001 0.00001 1.81080 D37 -0.97750 0.00000 0.00000 0.00000 0.00000 -0.97750 D38 1.12040 0.00000 0.00000 -0.00003 -0.00003 1.12037 D39 -3.03353 0.00000 0.00000 -0.00003 -0.00003 -3.03355 D40 1.84503 0.00000 0.00000 -0.00008 -0.00008 1.84495 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001007 0.001800 YES RMS Displacement 0.000357 0.001200 YES Predicted change in Energy=-4.781331D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3872 -DE/DX = 0.0 ! ! R2 R(1,6) 1.41 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0904 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4794 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0904 -DE/DX = 0.0 ! ! R6 R(3,4) 1.487 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3414 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4877 -DE/DX = 0.0 ! ! R9 R(4,11) 1.34 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3929 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0917 -DE/DX = 0.0 ! ! R12 R(5,19) 1.9179 -DE/DX = 0.0 ! ! R13 R(6,13) 1.0844 -DE/DX = 0.0 ! ! R14 R(7,10) 1.08 -DE/DX = 0.0 ! ! R15 R(10,16) 1.0796 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0806 -DE/DX = 0.0 ! ! R17 R(11,15) 1.0816 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4263 -DE/DX = 0.0 ! ! R19 R(18,19) 1.4715 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.7076 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.5009 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.379 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.6302 -DE/DX = 0.0 ! ! A5 A(1,2,9) 120.4438 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.2533 -DE/DX = 0.0 ! ! A7 A(2,3,4) 115.2463 -DE/DX = 0.0 ! ! A8 A(2,3,10) 121.4016 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.3455 -DE/DX = 0.0 ! ! A10 A(3,4,5) 115.169 -DE/DX = 0.0 ! ! A11 A(3,4,11) 124.1194 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.7077 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.5479 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.2146 -DE/DX = 0.0 ! ! A15 A(4,5,19) 93.5243 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.9713 -DE/DX = 0.0 ! ! A17 A(6,5,19) 95.8791 -DE/DX = 0.0 ! ! A18 A(12,5,19) 95.5899 -DE/DX = 0.0 ! ! A19 A(1,6,5) 117.9559 -DE/DX = 0.0 ! ! A20 A(1,6,13) 120.4215 -DE/DX = 0.0 ! ! A21 A(5,6,13) 120.9612 -DE/DX = 0.0 ! ! A22 A(3,10,7) 123.2968 -DE/DX = 0.0 ! ! A23 A(3,10,16) 123.6918 -DE/DX = 0.0 ! ! A24 A(7,10,16) 113.0091 -DE/DX = 0.0 ! ! A25 A(4,11,14) 123.5073 -DE/DX = 0.0 ! ! A26 A(4,11,15) 123.4155 -DE/DX = 0.0 ! ! A27 A(14,11,15) 113.0771 -DE/DX = 0.0 ! ! A28 A(17,18,19) 130.698 -DE/DX = 0.0 ! ! A29 A(5,19,18) 120.076 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -28.1679 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 174.2314 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 159.2479 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 1.6473 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.2845 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -172.0539 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 171.3833 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.6139 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 27.3069 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -151.7889 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -174.1812 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 6.723 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.7161 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -178.5672 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 179.7923 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.509 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -1.1407 -DE/DX = 0.0 ! ! D18 D(2,3,10,16) 179.4509 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) 179.8382 -DE/DX = 0.0 ! ! D20 D(4,3,10,16) 0.4298 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -29.315 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 167.6084 -DE/DX = 0.0 ! ! D23 D(3,4,5,19) 69.4788 -DE/DX = 0.0 ! ! D24 D(11,4,5,6) 149.9949 -DE/DX = 0.0 ! ! D25 D(11,4,5,12) -13.0818 -DE/DX = 0.0 ! ! D26 D(11,4,5,19) -111.2114 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -179.5266 -DE/DX = 0.0 ! ! D28 D(3,4,11,15) 0.3527 -DE/DX = 0.0 ! ! D29 D(5,4,11,14) 1.2279 -DE/DX = 0.0 ! ! D30 D(5,4,11,15) -178.8928 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 30.4691 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -158.8138 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -167.1035 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 3.6136 -DE/DX = 0.0 ! ! D35 D(19,5,6,1) -66.9662 -DE/DX = 0.0 ! ! D36 D(19,5,6,13) 103.7509 -DE/DX = 0.0 ! ! D37 D(4,5,19,18) -56.0069 -DE/DX = 0.0 ! ! D38 D(6,5,19,18) 64.1944 -DE/DX = 0.0 ! ! D39 D(12,5,19,18) -173.8082 -DE/DX = 0.0 ! ! D40 D(17,18,19,5) 105.7124 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.588235 0.386997 0.000000 2 6 0 -0.640765 1.767223 -0.129136 3 6 0 0.405799 2.469733 -0.903630 4 6 0 1.049017 1.664965 -1.975874 5 6 0 0.532679 0.277383 -2.121590 6 6 0 0.023116 -0.386381 -1.008112 7 1 0 0.277640 4.321925 0.149635 8 1 0 -1.118670 -0.113613 0.810585 9 1 0 -1.191328 2.369293 0.594368 10 6 0 0.747107 3.737277 -0.627709 11 6 0 2.034494 2.114727 -2.764613 12 1 0 0.824637 -0.272361 -3.018463 13 1 0 -0.041015 -1.468671 -0.984751 14 1 0 2.489998 1.523507 -3.546101 15 1 0 2.454441 3.108268 -2.685272 16 1 0 1.510406 4.281971 -1.162707 17 8 0 -2.253568 3.181062 -2.218037 18 16 0 -1.990450 1.792820 -2.023330 19 8 0 -1.165669 0.854272 -2.800655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387249 0.000000 3 C 2.478395 1.479411 0.000000 4 C 2.866684 2.505247 1.486973 0.000000 5 C 2.402001 2.750721 2.511160 1.487690 0.000000 6 C 1.410019 2.418956 2.883531 2.489389 1.392864 7 H 4.031847 2.729044 2.134574 3.488875 4.645625 8 H 1.090422 2.156157 3.454883 3.953044 3.387843 9 H 2.155572 1.090443 2.192008 3.481575 3.837280 10 C 3.660810 2.460869 1.341377 2.490618 3.774722 11 C 4.184118 3.771407 2.498386 1.339985 2.458609 12 H 3.397364 3.828252 3.488126 2.211463 1.091714 13 H 2.170873 3.400410 3.964499 3.462682 2.161072 14 H 4.831357 4.640768 3.495981 2.135895 2.722711 15 H 4.886090 4.232320 2.789070 2.135787 3.467682 16 H 4.574604 3.466953 2.138103 2.779000 4.232273 17 O 3.936981 2.993924 3.050555 3.642013 4.025398 18 S 2.834856 2.326000 2.730192 3.042525 2.944891 19 O 2.897489 2.871588 2.945833 2.498464 1.917894 6 7 8 9 10 6 C 0.000000 7 H 4.855235 0.000000 8 H 2.164656 4.696864 0.000000 9 H 3.411240 2.483632 2.493361 0.000000 10 C 4.203977 1.080035 4.514329 2.668779 0.000000 11 C 3.658754 4.055996 5.262127 4.664063 2.975969 12 H 2.167244 5.607452 4.296889 4.908666 4.668931 13 H 1.084440 5.909262 2.494144 4.306600 5.277358 14 H 4.021762 5.136549 5.889258 5.604552 4.056533 15 H 4.575672 3.774669 5.947155 4.959209 2.746672 16 H 4.901983 1.800986 5.488814 3.747668 1.079602 17 O 4.401575 3.648898 4.616863 3.113992 3.441303 18 S 3.135926 4.032664 3.524991 2.797009 3.636329 19 O 2.483071 4.776188 3.738992 3.717812 4.085600 11 12 13 14 15 11 C 0.000000 12 H 2.688193 0.000000 13 H 4.507370 2.513264 0.000000 14 H 1.080624 2.505388 4.681845 0.000000 15 H 1.081561 3.767749 5.483379 1.803818 0.000000 16 H 2.745490 4.965486 5.958897 3.774823 2.141725 17 O 4.452335 4.694908 5.294941 5.197371 4.731697 18 S 4.105277 3.630424 3.939069 4.739808 4.682481 19 O 3.439635 2.297403 3.155696 3.790444 4.266029 16 17 18 19 16 H 0.000000 17 O 4.061185 0.000000 18 S 4.380929 1.426309 0.000000 19 O 4.646867 2.633803 1.471520 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 0.217602 1.282431 1.585790 2 6 0 0.270132 -0.097795 1.456654 3 6 0 -0.776432 -0.800305 0.682160 4 6 0 -1.419650 0.004463 -0.390084 5 6 0 -0.903312 1.392045 -0.535800 6 6 0 -0.393749 2.055809 0.577678 7 1 0 -0.648274 -2.652497 1.735425 8 1 0 0.748037 1.783041 2.396375 9 1 0 0.820695 -0.699865 2.180158 10 6 0 -1.117741 -2.067849 0.958081 11 6 0 -2.405127 -0.445299 -1.178823 12 1 0 -1.195270 1.941789 -1.432673 13 1 0 -0.329617 3.138099 0.601039 14 1 0 -2.860631 0.145922 -1.960311 15 1 0 -2.825074 -1.438839 -1.099482 16 1 0 -1.881040 -2.612543 0.423083 17 8 0 1.882935 -1.511635 -0.632247 18 16 0 1.619817 -0.123392 -0.437540 19 8 0 0.795036 0.815156 -1.214865 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954230 1.1016409 0.9365104 1|1| IMPERIAL COLLEGE-CHWS-265|FTS|RPM6|ZDO|C8H8O2S1|VHP115|17-Dec-201 7|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,-0.58823529,0.3869969,0.|C,-0. 64076529,1.7672229,-0.129136|C,0.40579871,2.4697329,-0.90363|C,1.04901 671,1.6649649,-1.975874|C,0.53267871,0.2773829,-2.12159|C,0.02311571,- 0.3863811,-1.008112|H,0.27763971,4.3219249,0.149635|H,-1.11867029,-0.1 136131,0.810585|H,-1.19132829,2.3692929,0.594368|C,0.74710671,3.737276 9,-0.627709|C,2.03449371,2.1147269,-2.764613|H,0.82463671,-0.2723611,- 3.018463|H,-0.04101529,-1.4686711,-0.984751|H,2.48999771,1.5235069,-3. 546101|H,2.45444071,3.1082679,-2.685272|H,1.51040571,4.2819709,-1.1627 07|O,-2.25356829,3.1810619,-2.218037|S,-1.99045029,1.7928199,-2.02333| O,-1.16566929,0.8542719,-2.800655||Version=EM64W-G09RevD.01|State=1-A| HF=0.0095354|RMSD=3.239e-009|RMSF=2.815e-006|Dipole=0.2421396,-0.42404 45,0.5840542|Polar=0.,0.,0.,0.,0.,0.|PG=C01 [X(C8H8O2S1)]||@ "PERFECTION IS NOT AN ACCIDENT" -- EAGLE ELECTRIC MANUFACTURING CO.,INC. NY Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Dec 17 19:33:40 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\Exo\E3x_exo_fIRCTSE_vhp115.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.58823529,0.3869969,0. C,0,-0.64076529,1.7672229,-0.129136 C,0,0.40579871,2.4697329,-0.90363 C,0,1.04901671,1.6649649,-1.975874 C,0,0.53267871,0.2773829,-2.12159 C,0,0.02311571,-0.3863811,-1.008112 H,0,0.27763971,4.3219249,0.149635 H,0,-1.11867029,-0.1136131,0.810585 H,0,-1.19132829,2.3692929,0.594368 C,0,0.74710671,3.7372769,-0.627709 C,0,2.03449371,2.1147269,-2.764613 H,0,0.82463671,-0.2723611,-3.018463 H,0,-0.04101529,-1.4686711,-0.984751 H,0,2.48999771,1.5235069,-3.546101 H,0,2.45444071,3.1082679,-2.685272 H,0,1.51040571,4.2819709,-1.162707 O,0,-2.25356829,3.1810619,-2.218037 S,0,-1.99045029,1.7928199,-2.02333 O,0,-1.16566929,0.8542719,-2.800655 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3872 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.41 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0904 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4794 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0904 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.487 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3414 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4877 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.34 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3929 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0917 calculate D2E/DX2 analytically ! ! R12 R(5,19) 1.9179 calculate D2E/DX2 analytically ! ! R13 R(6,13) 1.0844 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.08 calculate D2E/DX2 analytically ! ! R15 R(10,16) 1.0796 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0806 calculate D2E/DX2 analytically ! ! R17 R(11,15) 1.0816 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4263 calculate D2E/DX2 analytically ! ! R19 R(18,19) 1.4715 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.7076 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.5009 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 119.379 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.6302 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 120.4438 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.2533 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 115.2463 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 121.4016 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 123.3455 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 115.169 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 124.1194 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.7077 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.5479 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.2146 calculate D2E/DX2 analytically ! ! A15 A(4,5,19) 93.5243 calculate D2E/DX2 analytically ! ! A16 A(6,5,12) 120.9713 calculate D2E/DX2 analytically ! ! A17 A(6,5,19) 95.8791 calculate D2E/DX2 analytically ! ! A18 A(12,5,19) 95.5899 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 117.9559 calculate D2E/DX2 analytically ! ! A20 A(1,6,13) 120.4215 calculate D2E/DX2 analytically ! ! A21 A(5,6,13) 120.9612 calculate D2E/DX2 analytically ! ! A22 A(3,10,7) 123.2968 calculate D2E/DX2 analytically ! ! A23 A(3,10,16) 123.6918 calculate D2E/DX2 analytically ! ! A24 A(7,10,16) 113.0091 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 123.5073 calculate D2E/DX2 analytically ! ! A26 A(4,11,15) 123.4155 calculate D2E/DX2 analytically ! ! A27 A(14,11,15) 113.0771 calculate D2E/DX2 analytically ! ! A28 A(17,18,19) 130.698 calculate D2E/DX2 analytically ! ! A29 A(5,19,18) 120.076 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -28.1679 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 174.2314 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 159.2479 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 1.6473 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.2845 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -172.0539 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 171.3833 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.6139 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 27.3069 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -151.7889 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -174.1812 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 6.723 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.7161 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -178.5672 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 179.7923 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 0.509 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -1.1407 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,16) 179.4509 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) 179.8382 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,16) 0.4298 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -29.315 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 167.6084 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,19) 69.4788 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,6) 149.9949 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,12) -13.0818 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,19) -111.2114 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -179.5266 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,15) 0.3527 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,14) 1.2279 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,15) -178.8928 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 30.4691 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -158.8138 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -167.1035 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 3.6136 calculate D2E/DX2 analytically ! ! D35 D(19,5,6,1) -66.9662 calculate D2E/DX2 analytically ! ! D36 D(19,5,6,13) 103.7509 calculate D2E/DX2 analytically ! ! D37 D(4,5,19,18) -56.0069 calculate D2E/DX2 analytically ! ! D38 D(6,5,19,18) 64.1944 calculate D2E/DX2 analytically ! ! D39 D(12,5,19,18) -173.8082 calculate D2E/DX2 analytically ! ! D40 D(17,18,19,5) 105.7124 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 -0.588235 0.386997 0.000000 2 6 0 -0.640765 1.767223 -0.129136 3 6 0 0.405799 2.469733 -0.903630 4 6 0 1.049017 1.664965 -1.975874 5 6 0 0.532679 0.277383 -2.121590 6 6 0 0.023116 -0.386381 -1.008112 7 1 0 0.277640 4.321925 0.149635 8 1 0 -1.118670 -0.113613 0.810585 9 1 0 -1.191328 2.369293 0.594368 10 6 0 0.747107 3.737277 -0.627709 11 6 0 2.034494 2.114727 -2.764613 12 1 0 0.824637 -0.272361 -3.018463 13 1 0 -0.041015 -1.468671 -0.984751 14 1 0 2.489998 1.523507 -3.546101 15 1 0 2.454441 3.108268 -2.685272 16 1 0 1.510406 4.281971 -1.162707 17 8 0 -2.253568 3.181062 -2.218037 18 16 0 -1.990450 1.792820 -2.023330 19 8 0 -1.165669 0.854272 -2.800655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387249 0.000000 3 C 2.478395 1.479411 0.000000 4 C 2.866684 2.505247 1.486973 0.000000 5 C 2.402001 2.750721 2.511160 1.487690 0.000000 6 C 1.410019 2.418956 2.883531 2.489389 1.392864 7 H 4.031847 2.729044 2.134574 3.488875 4.645625 8 H 1.090422 2.156157 3.454883 3.953044 3.387843 9 H 2.155572 1.090443 2.192008 3.481575 3.837280 10 C 3.660810 2.460869 1.341377 2.490618 3.774722 11 C 4.184118 3.771407 2.498386 1.339985 2.458609 12 H 3.397364 3.828252 3.488126 2.211463 1.091714 13 H 2.170873 3.400410 3.964499 3.462682 2.161072 14 H 4.831357 4.640768 3.495981 2.135895 2.722711 15 H 4.886090 4.232320 2.789070 2.135787 3.467682 16 H 4.574604 3.466953 2.138103 2.779000 4.232273 17 O 3.936981 2.993924 3.050555 3.642013 4.025398 18 S 2.834856 2.326000 2.730192 3.042525 2.944891 19 O 2.897489 2.871588 2.945833 2.498464 1.917894 6 7 8 9 10 6 C 0.000000 7 H 4.855235 0.000000 8 H 2.164656 4.696864 0.000000 9 H 3.411240 2.483632 2.493361 0.000000 10 C 4.203977 1.080035 4.514329 2.668779 0.000000 11 C 3.658754 4.055996 5.262127 4.664063 2.975969 12 H 2.167244 5.607452 4.296889 4.908666 4.668931 13 H 1.084440 5.909262 2.494144 4.306600 5.277358 14 H 4.021762 5.136549 5.889258 5.604552 4.056533 15 H 4.575672 3.774669 5.947155 4.959209 2.746672 16 H 4.901983 1.800986 5.488814 3.747668 1.079602 17 O 4.401575 3.648898 4.616863 3.113992 3.441303 18 S 3.135926 4.032664 3.524991 2.797009 3.636329 19 O 2.483071 4.776188 3.738992 3.717812 4.085600 11 12 13 14 15 11 C 0.000000 12 H 2.688193 0.000000 13 H 4.507370 2.513264 0.000000 14 H 1.080624 2.505388 4.681845 0.000000 15 H 1.081561 3.767749 5.483379 1.803818 0.000000 16 H 2.745490 4.965486 5.958897 3.774823 2.141725 17 O 4.452335 4.694908 5.294941 5.197371 4.731697 18 S 4.105277 3.630424 3.939069 4.739808 4.682481 19 O 3.439635 2.297403 3.155696 3.790444 4.266029 16 17 18 19 16 H 0.000000 17 O 4.061185 0.000000 18 S 4.380929 1.426309 0.000000 19 O 4.646867 2.633803 1.471520 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 0.217602 1.282431 1.585790 2 6 0 0.270132 -0.097795 1.456654 3 6 0 -0.776432 -0.800305 0.682160 4 6 0 -1.419650 0.004463 -0.390084 5 6 0 -0.903312 1.392045 -0.535800 6 6 0 -0.393749 2.055809 0.577678 7 1 0 -0.648274 -2.652497 1.735425 8 1 0 0.748037 1.783041 2.396375 9 1 0 0.820695 -0.699865 2.180158 10 6 0 -1.117741 -2.067849 0.958081 11 6 0 -2.405127 -0.445299 -1.178823 12 1 0 -1.195270 1.941789 -1.432673 13 1 0 -0.329617 3.138099 0.601039 14 1 0 -2.860631 0.145922 -1.960311 15 1 0 -2.825074 -1.438839 -1.099482 16 1 0 -1.881040 -2.612543 0.423083 17 8 0 1.882935 -1.511635 -0.632247 18 16 0 1.619817 -0.123392 -0.437540 19 8 0 0.795036 0.815156 -1.214865 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954230 1.1016409 0.9365104 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 349.5551338576 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\Exo\E3x_exo_fIRCTSE_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953540574068E-02 A.U. after 2 cycles NFock= 1 Conv=0.43D-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=6.28D-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=5.71D-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=7.24D-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=2.85D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=6.26D-09 Max=4.34D-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 -- -0.89903 -0.84810 -0.77213 -0.74855 -0.71659 Alpha occ. eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58671 -0.54654 Alpha occ. eigenvalues -- -0.53933 -0.52507 -0.51867 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47188 -0.45401 -0.44349 -0.43331 -0.42618 Alpha occ. eigenvalues -- -0.40268 -0.36912 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03077 -0.01505 0.02235 0.02839 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10159 0.13393 0.13873 0.15207 Alpha virt. eigenvalues -- 0.16633 0.17305 0.18841 0.19593 0.20803 Alpha virt. eigenvalues -- 0.20987 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22700 0.22841 0.23894 0.27505 0.28504 Alpha virt. eigenvalues -- 0.29044 0.29772 0.32660 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.005672 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.345789 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.930412 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.021865 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.877266 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.339782 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 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 0.838984 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.863391 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.832231 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.358022 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.319855 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856823 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 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 0.833274 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.843402 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838875 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841049 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.612421 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.830056 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 O 0.000000 18 S 0.000000 19 O 6.610830 Mulliken charges: 1 1 C -0.005672 2 C -0.345789 3 C 0.069588 4 C -0.021865 5 C 0.122734 6 C -0.339782 7 H 0.161016 8 H 0.136609 9 H 0.167769 10 C -0.358022 11 C -0.319855 12 H 0.143177 13 H 0.166726 14 H 0.156598 15 H 0.161125 16 H 0.158951 17 O -0.612421 18 S 1.169944 19 O -0.610830 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.130937 2 C -0.178021 3 C 0.069588 4 C -0.021865 5 C 0.265911 6 C -0.173056 10 C -0.038055 11 C -0.002132 17 O -0.612421 18 S 1.169944 19 O -0.610830 APT charges: 1 1 C 0.315975 2 C -0.604734 3 C 0.124543 4 C -0.021330 5 C 0.317525 6 C -0.749229 7 H 0.213621 8 H 0.156107 9 H 0.180117 10 C -0.441900 11 C -0.384180 12 H 0.142622 13 H 0.217134 14 H 0.211953 15 H 0.162698 16 H 0.158401 17 O -0.678054 18 S 1.197231 19 O -0.518497 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.472082 2 C -0.424617 3 C 0.124543 4 C -0.021330 5 C 0.460147 6 C -0.532096 10 C -0.069878 11 C -0.009528 17 O -0.678054 18 S 1.197231 19 O -0.518497 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6155 Y= 1.0778 Z= 1.4845 Tot= 1.9350 N-N= 3.495551338576D+02 E-N=-6.274440225937D+02 KE=-3.453929095524D+01 Exact polarizability: 93.833 -11.186 130.088 19.073 -6.233 92.224 Approx polarizability: 69.730 -17.892 123.310 17.777 -5.516 75.230 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 --- -482.8138 -1.5442 -1.2730 -0.0424 0.0532 0.4316 Low frequencies --- 1.9860 53.3864 97.5818 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 31.9023923 14.0349822 46.6115053 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 -- -482.8138 53.3864 97.5818 Red. masses -- 9.3139 4.0847 6.4758 Frc consts -- 1.2792 0.0069 0.0363 IR Inten -- 36.8301 0.2383 1.9935 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.07 -0.05 0.04 -0.01 0.03 -0.07 0.11 0.02 2 6 0.24 -0.05 -0.29 0.05 -0.01 0.01 -0.02 0.11 0.07 3 6 0.01 -0.02 0.00 -0.01 0.01 0.07 0.11 0.02 -0.01 4 6 0.02 -0.04 -0.02 0.07 -0.04 -0.02 0.06 0.00 0.00 5 6 0.45 -0.19 -0.24 -0.02 0.00 0.06 0.02 0.01 -0.03 6 6 0.07 -0.02 0.07 -0.02 -0.01 0.07 -0.05 0.06 -0.03 7 1 0.01 -0.01 0.00 -0.21 0.12 0.28 0.38 -0.05 -0.17 8 1 -0.22 -0.06 0.16 0.07 -0.02 0.01 -0.13 0.16 0.03 9 1 0.11 0.02 -0.13 0.08 -0.02 -0.03 -0.04 0.16 0.13 10 6 -0.01 0.00 0.02 -0.15 0.08 0.21 0.32 -0.06 -0.14 11 6 -0.02 0.02 0.01 0.25 -0.14 -0.19 0.07 -0.05 0.02 12 1 0.31 -0.08 -0.14 -0.06 0.03 0.08 0.03 -0.03 -0.06 13 1 -0.28 -0.01 0.07 -0.07 -0.01 0.10 -0.07 0.07 -0.07 14 1 0.03 0.00 -0.03 0.32 -0.17 -0.25 0.04 -0.07 0.01 15 1 -0.11 0.06 0.09 0.35 -0.19 -0.28 0.10 -0.06 0.04 16 1 -0.05 0.01 0.06 -0.21 0.10 0.28 0.45 -0.16 -0.24 17 8 -0.04 0.01 -0.01 -0.13 0.00 -0.14 -0.41 -0.12 -0.07 18 16 -0.07 0.02 0.13 -0.02 0.01 -0.04 -0.03 -0.06 0.05 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 -- 146.6814 181.2499 222.1829 Red. masses -- 6.8154 10.3149 5.5504 Frc consts -- 0.0864 0.1996 0.1614 IR Inten -- 5.2170 0.3198 14.9066 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.01 0.04 -0.12 0.16 0.09 -0.03 -0.02 0.09 2 6 0.06 0.01 0.00 -0.11 0.14 0.15 -0.22 -0.03 0.28 3 6 0.04 0.04 -0.01 -0.02 0.10 0.08 -0.06 -0.05 0.12 4 6 0.01 0.07 0.03 0.01 0.07 0.04 0.08 -0.05 0.04 5 6 -0.04 0.09 0.12 0.04 0.06 0.00 0.22 -0.10 -0.07 6 6 0.08 0.05 0.10 -0.03 0.12 0.01 0.22 -0.05 -0.09 7 1 0.21 -0.07 -0.21 0.11 0.05 -0.02 -0.15 -0.11 0.04 8 1 0.18 -0.04 0.03 -0.20 0.18 0.12 -0.07 0.00 0.10 9 1 0.07 -0.03 -0.04 -0.18 0.20 0.24 -0.30 -0.02 0.34 10 6 0.14 -0.02 -0.13 0.12 0.04 -0.03 -0.03 -0.10 -0.01 11 6 0.20 0.00 -0.17 0.11 0.03 -0.06 0.06 0.00 0.04 12 1 -0.12 0.16 0.19 0.07 0.04 -0.02 0.19 -0.12 -0.08 13 1 0.10 0.04 0.13 -0.04 0.12 -0.03 0.38 -0.06 -0.21 14 1 0.24 0.01 -0.18 0.18 0.00 -0.12 0.17 -0.02 -0.03 15 1 0.32 -0.06 -0.32 0.13 0.02 -0.09 -0.07 0.06 0.13 16 1 0.16 -0.01 -0.17 0.23 -0.02 -0.13 0.11 -0.12 -0.20 17 8 0.00 -0.03 0.33 0.39 -0.03 -0.39 -0.05 0.11 -0.04 18 16 -0.14 -0.01 -0.08 -0.14 -0.21 0.03 -0.05 0.10 -0.05 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 -- 252.8365 296.5483 327.8689 Red. masses -- 4.6265 11.4266 3.0713 Frc consts -- 0.1743 0.5920 0.1945 IR Inten -- 13.9085 40.5943 16.2976 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.00 -0.16 0.13 -0.01 -0.11 0.02 -0.04 -0.03 2 6 -0.02 -0.02 -0.03 -0.03 -0.02 0.01 -0.01 -0.03 -0.04 3 6 -0.10 0.01 0.03 -0.02 -0.02 0.01 -0.02 -0.06 -0.02 4 6 -0.13 0.01 0.05 0.03 -0.01 -0.02 -0.01 -0.05 -0.02 5 6 -0.13 0.00 0.03 0.01 0.00 -0.05 -0.03 -0.03 0.01 6 6 0.18 0.01 -0.12 0.07 0.00 -0.07 0.02 -0.03 -0.03 7 1 0.07 -0.11 -0.20 -0.10 -0.06 -0.04 0.32 0.15 0.26 8 1 0.47 -0.01 -0.30 0.29 -0.01 -0.22 0.05 -0.05 -0.04 9 1 -0.10 -0.04 0.03 -0.02 -0.02 0.00 0.00 -0.03 -0.04 10 6 0.00 -0.04 -0.10 -0.04 -0.03 -0.06 0.16 -0.06 0.20 11 6 0.00 -0.11 -0.05 0.00 -0.15 0.10 -0.04 0.19 -0.12 12 1 -0.21 -0.01 0.05 -0.11 0.00 -0.01 -0.04 -0.03 0.02 13 1 0.38 0.01 -0.24 0.13 0.00 -0.10 0.06 -0.03 -0.04 14 1 0.02 -0.18 -0.11 -0.11 -0.27 0.07 0.10 0.40 -0.06 15 1 0.11 -0.16 -0.08 0.05 -0.16 0.27 -0.21 0.25 -0.31 16 1 -0.01 -0.02 -0.12 -0.01 -0.01 -0.12 0.19 -0.27 0.37 17 8 -0.02 0.07 -0.10 0.20 -0.04 0.21 0.02 0.03 -0.01 18 16 -0.01 0.05 0.17 -0.27 -0.12 -0.13 -0.09 0.00 0.06 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 -- 335.0005 401.4630 427.4434 Red. masses -- 7.2738 2.5834 3.0206 Frc consts -- 0.4810 0.2453 0.3252 IR Inten -- 72.0507 0.0321 2.6788 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 0.06 -0.08 -0.06 0.12 -0.06 0.00 0.01 2 6 0.15 -0.03 -0.06 -0.04 -0.03 -0.05 0.05 0.00 -0.10 3 6 0.16 0.00 -0.11 -0.06 0.07 -0.11 -0.17 0.04 0.16 4 6 0.15 0.04 -0.07 -0.11 0.08 -0.06 -0.14 0.07 0.18 5 6 -0.01 0.09 -0.01 0.02 0.06 0.00 0.05 -0.02 -0.01 6 6 0.01 -0.02 0.03 0.16 -0.02 0.00 -0.05 0.01 0.03 7 1 -0.24 0.02 -0.02 0.32 0.24 0.07 0.36 -0.24 -0.39 8 1 -0.19 -0.05 0.16 -0.27 -0.14 0.28 -0.11 -0.02 0.05 9 1 0.15 -0.05 -0.07 -0.09 -0.11 -0.07 0.17 0.00 -0.19 10 6 -0.08 0.08 -0.06 0.10 0.07 0.07 0.01 -0.05 -0.04 11 6 0.03 -0.11 0.16 -0.06 -0.13 -0.02 0.06 -0.02 -0.01 12 1 0.01 0.11 0.01 0.07 0.12 0.03 0.16 -0.08 -0.08 13 1 0.00 -0.02 0.12 0.40 -0.03 -0.05 -0.10 0.02 0.05 14 1 -0.26 -0.23 0.25 -0.21 -0.30 -0.05 0.38 -0.19 -0.32 15 1 0.21 -0.19 0.31 0.15 -0.21 0.11 -0.09 0.05 0.14 16 1 -0.17 0.21 -0.08 0.07 -0.10 0.30 -0.17 0.05 0.12 17 8 0.01 0.08 -0.07 0.00 -0.01 0.01 0.02 -0.01 0.00 18 16 -0.21 0.01 0.19 0.02 0.00 -0.02 0.00 -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 -- 455.3222 490.9845 550.0956 Red. masses -- 2.7436 3.6160 3.3719 Frc consts -- 0.3351 0.5136 0.6012 IR Inten -- 7.1861 3.2489 3.2715 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.01 0.02 0.00 -0.05 -0.15 0.04 0.17 0.09 2 6 -0.05 0.00 0.08 -0.16 -0.06 -0.09 -0.06 0.14 -0.14 3 6 -0.09 0.13 0.01 -0.12 -0.11 -0.04 -0.06 -0.06 -0.01 4 6 -0.02 0.00 -0.13 0.12 0.12 -0.01 -0.07 -0.10 -0.01 5 6 0.08 -0.04 -0.03 0.07 0.17 -0.01 0.08 -0.10 0.17 6 6 -0.11 -0.10 0.12 -0.06 0.17 0.05 0.06 0.12 0.10 7 1 0.04 0.21 0.10 0.04 0.09 0.24 -0.34 0.04 0.24 8 1 0.42 0.03 -0.17 0.21 -0.17 -0.21 0.08 0.03 0.13 9 1 -0.08 -0.10 0.02 -0.16 -0.03 -0.05 -0.02 0.13 -0.17 10 6 0.07 0.09 -0.01 0.01 -0.14 0.08 -0.05 -0.07 -0.02 11 6 -0.08 -0.06 -0.03 0.10 -0.01 0.12 -0.07 -0.06 -0.04 12 1 0.16 0.07 0.01 0.09 0.14 -0.03 0.10 -0.10 0.16 13 1 -0.42 -0.08 0.26 -0.19 0.16 0.26 0.00 0.13 -0.07 14 1 0.01 -0.21 -0.20 -0.06 -0.19 0.08 -0.31 0.09 0.21 15 1 -0.22 0.02 0.24 0.23 -0.06 0.32 0.15 -0.18 -0.31 16 1 0.26 -0.07 -0.12 0.18 -0.39 0.10 0.23 -0.20 -0.30 17 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 -0.02 0.00 18 16 0.00 0.00 0.01 0.02 0.00 0.01 0.01 -0.01 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 -- 596.8287 603.7294 720.9635 Red. masses -- 1.1845 1.4058 3.5494 Frc consts -- 0.2486 0.3019 1.0870 IR Inten -- 5.4578 5.3268 5.5945 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.01 -0.01 -0.05 -0.03 0.02 -0.02 -0.07 2 6 0.06 -0.02 -0.04 0.03 -0.05 0.03 -0.02 -0.03 0.07 3 6 -0.02 0.02 0.04 -0.04 0.05 0.06 0.22 -0.08 -0.20 4 6 0.00 0.01 0.01 -0.05 0.06 0.07 -0.24 0.09 0.20 5 6 -0.05 0.02 0.00 0.02 0.00 -0.07 0.07 -0.03 0.02 6 6 0.02 -0.02 -0.02 -0.04 -0.05 -0.02 -0.04 0.05 0.02 7 1 -0.39 0.18 0.36 -0.12 0.09 0.13 -0.30 0.17 0.30 8 1 -0.11 -0.02 0.05 0.01 0.00 -0.07 0.06 -0.02 -0.09 9 1 0.15 -0.03 -0.12 0.08 -0.05 -0.02 -0.27 0.03 0.31 10 6 0.01 0.00 0.00 0.02 0.02 0.00 -0.01 0.03 0.01 11 6 0.01 0.01 0.01 0.02 0.01 0.00 0.00 -0.03 -0.03 12 1 -0.09 0.02 0.01 0.13 -0.04 -0.13 0.32 -0.15 -0.14 13 1 0.13 -0.02 -0.04 -0.03 -0.05 0.02 -0.10 0.05 0.05 14 1 0.24 -0.09 -0.20 -0.37 0.21 0.38 0.30 -0.16 -0.31 15 1 -0.20 0.12 0.20 0.48 -0.21 -0.43 -0.06 0.00 0.00 16 1 0.43 -0.19 -0.42 0.21 -0.07 -0.19 0.03 0.02 -0.03 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 -- 779.3183 823.6070 840.7447 Red. masses -- 1.4029 5.1097 2.8439 Frc consts -- 0.5020 2.0421 1.1844 IR Inten -- 112.2537 0.7724 1.6235 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.04 -0.14 -0.15 -0.23 0.04 0.03 0.01 2 6 0.00 0.02 0.00 0.09 -0.17 0.09 0.12 0.01 0.11 3 6 0.01 -0.02 -0.01 0.00 0.12 0.12 0.04 -0.10 0.09 4 6 0.01 0.00 -0.02 0.02 -0.14 -0.10 -0.09 0.04 -0.10 5 6 0.03 0.00 0.01 0.08 -0.03 0.18 0.01 0.15 -0.07 6 6 -0.06 0.01 0.02 0.00 0.30 0.04 0.06 0.05 -0.02 7 1 0.00 -0.02 -0.01 0.03 -0.04 -0.11 -0.21 -0.39 -0.01 8 1 0.35 0.04 -0.23 -0.13 -0.26 -0.14 -0.22 0.12 0.13 9 1 0.37 -0.03 -0.33 -0.05 -0.03 0.30 0.28 0.10 0.06 10 6 0.00 -0.01 0.00 0.06 0.12 0.00 0.00 -0.15 0.07 11 6 0.00 0.00 -0.01 -0.10 -0.08 -0.06 -0.12 -0.01 -0.12 12 1 0.49 -0.13 -0.21 0.19 -0.15 0.06 0.17 0.21 -0.08 13 1 0.44 -0.01 -0.22 0.25 0.26 0.07 -0.30 0.07 0.31 14 1 -0.01 -0.02 -0.01 -0.07 0.08 0.03 -0.29 -0.25 -0.18 15 1 -0.03 0.01 0.05 -0.27 0.00 -0.16 0.01 -0.07 0.04 16 1 -0.05 0.02 0.03 0.07 0.26 -0.17 -0.05 0.04 -0.09 17 8 -0.02 0.06 0.00 0.00 0.00 0.00 -0.01 0.03 0.00 18 16 -0.03 0.01 -0.02 0.00 0.00 0.00 -0.01 0.00 -0.01 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 -- 856.1261 916.8208 947.1530 Red. masses -- 2.6352 1.4186 1.5576 Frc consts -- 1.1380 0.7026 0.8233 IR Inten -- 6.6261 2.7871 7.9032 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 0.04 -0.07 -0.02 0.03 -0.02 0.00 -0.04 2 6 0.03 0.00 0.05 -0.07 -0.01 0.06 0.03 -0.02 0.05 3 6 0.03 -0.04 0.03 0.03 0.00 -0.03 0.00 0.00 -0.01 4 6 -0.01 0.03 -0.05 -0.02 -0.01 0.02 0.00 0.04 0.00 5 6 -0.02 0.06 -0.04 0.03 0.00 -0.01 0.03 -0.12 0.07 6 6 -0.09 -0.02 0.07 0.08 0.04 -0.05 -0.02 0.01 -0.02 7 1 -0.06 -0.15 -0.02 0.01 0.07 0.02 0.08 0.14 0.03 8 1 0.38 0.10 -0.27 0.28 -0.01 -0.21 -0.06 0.08 -0.06 9 1 0.03 0.06 0.10 0.56 -0.07 -0.48 0.18 0.02 -0.04 10 6 0.00 -0.05 0.03 0.01 0.02 -0.01 -0.02 0.00 -0.03 11 6 -0.03 0.01 -0.03 -0.01 -0.03 0.01 0.01 0.13 -0.06 12 1 -0.06 0.17 0.04 -0.26 0.04 0.10 -0.29 -0.09 0.18 13 1 0.68 -0.04 -0.28 -0.35 0.05 0.21 -0.06 0.01 -0.19 14 1 -0.09 -0.11 -0.08 0.09 0.07 0.01 -0.36 -0.39 -0.17 15 1 0.02 -0.01 0.08 -0.09 0.00 -0.12 0.42 -0.06 0.45 16 1 -0.05 0.04 -0.01 -0.05 0.03 0.06 0.01 -0.14 0.09 17 8 0.04 -0.14 -0.01 0.01 -0.04 -0.01 0.00 0.01 0.00 18 16 0.05 -0.01 0.05 0.01 0.00 0.02 0.00 0.00 0.00 19 8 -0.10 0.15 -0.13 -0.02 0.03 -0.02 0.01 -0.01 0.00 25 26 27 A A A Frequencies -- 949.8976 980.5315 989.3748 Red. masses -- 1.5537 1.5751 1.5625 Frc consts -- 0.8260 0.8922 0.9011 IR Inten -- 4.4810 2.6680 47.8327 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 0.01 -0.12 0.00 0.07 -0.05 0.00 0.05 2 6 -0.08 0.01 -0.10 0.11 0.00 -0.03 0.03 0.00 -0.02 3 6 0.03 0.02 0.02 -0.01 -0.01 0.01 -0.01 0.00 0.01 4 6 -0.01 0.01 0.01 -0.02 0.00 0.00 0.03 -0.01 -0.01 5 6 0.01 -0.03 0.00 0.04 0.02 -0.03 -0.12 -0.01 0.06 6 6 0.02 -0.03 0.00 0.03 0.00 -0.01 0.10 -0.01 -0.05 7 1 -0.30 -0.45 -0.08 0.11 0.11 -0.01 0.07 0.02 -0.03 8 1 0.23 -0.15 -0.10 0.52 0.09 -0.39 0.24 0.01 -0.14 9 1 -0.19 -0.03 -0.02 -0.31 0.12 0.39 -0.16 0.01 0.14 10 6 0.11 0.03 0.10 -0.04 -0.01 -0.02 -0.01 0.01 0.00 11 6 0.01 0.05 -0.01 -0.02 -0.02 0.00 0.02 0.04 -0.02 12 1 -0.16 0.02 0.09 -0.31 0.15 0.18 0.62 -0.27 -0.35 13 1 -0.06 -0.03 0.04 -0.05 0.00 0.08 -0.39 0.01 0.15 14 1 -0.10 -0.12 -0.06 0.03 0.03 0.00 -0.11 -0.08 -0.01 15 1 0.15 -0.02 0.13 -0.03 -0.02 -0.11 0.07 0.02 0.20 16 1 -0.04 0.56 -0.33 0.07 -0.21 0.04 0.03 -0.05 0.00 17 8 0.00 0.02 0.00 -0.01 0.05 0.01 0.01 -0.05 0.00 18 16 0.00 0.00 -0.01 -0.01 -0.01 -0.02 0.00 0.01 0.01 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 -- 1028.5609 1039.6169 1138.6162 Red. masses -- 1.3860 1.3606 1.5366 Frc consts -- 0.8639 0.8664 1.1737 IR Inten -- 34.0572 102.9179 7.8817 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 -0.05 -0.02 -0.11 2 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.06 0.05 -0.04 3 6 0.04 -0.02 -0.04 0.01 0.00 -0.01 0.03 0.00 0.04 4 6 -0.02 0.01 0.02 0.04 -0.02 -0.03 -0.01 0.02 -0.01 5 6 0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 0.06 6 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.04 -0.12 0.02 7 1 0.44 -0.22 -0.43 0.16 -0.07 -0.15 0.06 0.09 0.01 8 1 -0.03 -0.01 0.02 -0.02 0.00 0.01 -0.11 0.05 -0.10 9 1 0.06 -0.01 -0.06 0.03 -0.01 -0.03 0.27 0.59 0.16 10 6 -0.11 0.05 0.11 -0.04 0.02 0.04 -0.01 0.01 -0.02 11 6 0.04 -0.02 -0.04 -0.11 0.06 0.11 0.00 0.00 0.00 12 1 -0.04 0.01 0.02 0.06 -0.01 -0.02 0.33 0.47 0.25 13 1 0.02 0.00 -0.01 -0.01 0.00 -0.01 0.08 -0.12 0.23 14 1 -0.14 0.08 0.14 0.44 -0.23 -0.43 0.02 0.03 0.01 15 1 -0.16 0.08 0.14 0.45 -0.22 -0.42 0.00 0.00 0.01 16 1 0.45 -0.20 -0.43 0.15 -0.07 -0.15 0.00 -0.02 0.02 17 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 -- 1146.1843 1168.0729 1182.6661 Red. masses -- 1.4809 9.6166 1.0942 Frc consts -- 1.1463 7.7305 0.9017 IR Inten -- 31.9694 180.9335 7.8245 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.01 0.00 0.03 0.03 0.00 0.00 -0.02 2 6 -0.05 0.04 -0.03 0.01 -0.05 0.04 0.01 0.02 0.00 3 6 0.06 0.00 0.06 -0.01 0.00 -0.02 -0.04 0.00 -0.04 4 6 0.00 -0.09 0.04 0.01 0.04 -0.03 0.00 -0.03 0.01 5 6 -0.02 0.04 -0.08 -0.09 0.00 0.02 0.02 0.00 0.03 6 6 0.00 0.02 0.03 0.03 0.02 0.00 0.01 -0.02 0.00 7 1 0.12 0.18 0.02 0.00 -0.10 -0.06 -0.03 -0.05 -0.01 8 1 0.14 -0.45 0.20 0.02 0.03 0.00 -0.21 0.62 -0.26 9 1 0.07 0.23 0.05 0.02 -0.24 -0.15 -0.09 -0.17 -0.09 10 6 -0.03 0.03 -0.04 0.00 -0.01 0.03 0.01 0.00 0.01 11 6 -0.02 0.04 -0.04 0.01 -0.01 0.02 0.00 0.01 0.00 12 1 -0.20 -0.34 -0.24 0.24 0.10 -0.03 -0.07 -0.20 -0.07 13 1 0.28 -0.01 0.47 -0.31 0.05 -0.52 0.28 -0.05 0.56 14 1 -0.15 -0.16 -0.08 0.09 0.07 0.02 0.00 -0.01 0.00 15 1 0.07 -0.02 0.07 -0.01 0.01 0.00 0.03 0.00 0.03 16 1 0.01 -0.08 0.05 0.03 0.00 -0.03 -0.01 0.04 -0.03 17 8 -0.01 0.04 0.01 -0.10 0.49 0.07 0.00 0.02 0.00 18 16 0.01 -0.03 0.00 0.12 -0.32 0.03 0.01 -0.01 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 -- 1243.9515 1305.8646 1328.8547 Red. masses -- 1.3948 1.3363 1.2509 Frc consts -- 1.2717 1.3426 1.3015 IR Inten -- 0.6714 15.7657 19.1423 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 0.02 -0.04 0.02 0.02 0.01 0.03 2 6 -0.03 0.01 -0.02 -0.05 -0.05 -0.05 0.02 -0.03 0.02 3 6 0.08 0.00 0.08 0.03 -0.02 0.04 -0.06 -0.03 -0.05 4 6 -0.01 -0.11 0.06 0.02 -0.05 0.04 -0.02 -0.08 0.02 5 6 -0.01 0.02 -0.04 0.02 0.09 0.00 -0.01 0.01 -0.04 6 6 0.00 0.02 -0.01 0.02 -0.01 0.05 -0.01 0.04 -0.01 7 1 0.08 0.13 0.02 0.24 0.31 0.09 0.25 0.32 0.11 8 1 -0.02 0.04 -0.02 -0.13 0.39 -0.15 0.02 0.01 0.03 9 1 -0.30 -0.56 -0.27 0.05 0.17 0.06 0.09 0.11 0.08 10 6 -0.02 0.02 -0.03 -0.01 0.00 -0.01 0.00 -0.03 0.02 11 6 -0.01 0.03 -0.03 0.00 0.01 0.00 -0.02 0.00 -0.02 12 1 0.25 0.55 0.21 -0.07 -0.14 -0.10 0.06 0.16 0.04 13 1 0.02 0.02 0.02 -0.19 0.01 -0.40 0.02 0.03 0.02 14 1 -0.11 -0.11 -0.05 -0.24 -0.30 -0.09 0.25 0.34 0.09 15 1 0.07 -0.02 0.08 -0.19 0.07 -0.23 0.32 -0.12 0.40 16 1 0.01 -0.08 0.06 -0.06 0.26 -0.19 -0.10 0.41 -0.31 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 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 -- 1344.5219 1371.1339 1433.9727 Red. masses -- 1.3759 2.4255 4.2646 Frc consts -- 1.4654 2.6867 5.1666 IR Inten -- 4.7615 26.3483 10.1420 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.01 -0.02 0.00 -0.04 -0.11 -0.02 -0.19 2 6 -0.05 -0.03 -0.04 -0.04 0.04 -0.04 0.11 0.25 0.11 3 6 0.05 0.03 0.04 0.15 -0.03 0.17 -0.09 0.00 -0.09 4 6 -0.03 -0.06 0.00 -0.02 0.19 -0.12 0.00 -0.12 0.05 5 6 0.02 0.08 -0.01 0.01 -0.03 0.06 0.12 0.23 0.12 6 6 0.02 0.00 0.05 0.01 -0.05 0.02 0.04 -0.21 0.04 7 1 -0.24 -0.27 -0.11 0.31 0.36 0.13 0.01 0.01 0.01 8 1 -0.09 0.26 -0.11 -0.03 0.00 -0.04 0.05 -0.47 0.03 9 1 0.05 0.13 0.04 -0.22 -0.33 -0.18 -0.17 -0.31 -0.20 10 6 0.01 0.05 -0.02 -0.04 -0.07 -0.01 -0.01 -0.03 0.01 11 6 -0.04 -0.01 -0.04 -0.05 -0.06 -0.02 -0.02 0.00 -0.02 12 1 -0.08 -0.13 -0.09 -0.17 -0.35 -0.10 -0.09 -0.31 -0.10 13 1 -0.13 0.02 -0.27 0.00 -0.04 0.03 -0.19 -0.15 -0.34 14 1 0.23 0.33 0.07 0.26 0.36 0.07 0.00 0.01 0.00 15 1 0.28 -0.12 0.36 0.08 -0.07 0.12 0.06 -0.04 0.10 16 1 0.10 -0.34 0.27 -0.07 0.15 -0.14 -0.04 0.07 -0.08 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 -- 1491.2140 1600.3829 1761.1671 Red. masses -- 9.7057 8.6316 9.9172 Frc consts -- 12.7162 13.0253 18.1234 IR Inten -- 233.3328 50.8401 3.2506 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 0.41 -0.25 -0.02 0.46 0.01 0.00 -0.02 0.01 2 6 0.00 -0.22 0.10 -0.05 -0.43 -0.05 -0.04 -0.05 -0.03 3 6 -0.02 0.02 -0.07 0.02 -0.01 0.03 0.15 0.63 -0.15 4 6 0.03 0.01 0.01 0.01 -0.03 0.02 0.17 0.01 0.17 5 6 -0.21 -0.11 -0.22 0.16 0.22 0.26 0.01 -0.02 0.01 6 6 0.26 -0.06 0.51 -0.13 -0.21 -0.28 -0.01 0.00 -0.02 7 1 -0.01 -0.05 -0.01 -0.03 0.00 -0.03 0.11 -0.15 0.19 8 1 0.06 0.01 -0.09 0.18 -0.20 0.21 0.00 0.00 -0.03 9 1 0.07 -0.28 -0.12 0.13 -0.02 0.12 0.06 0.12 0.03 10 6 0.01 -0.01 0.02 0.02 0.06 -0.01 -0.13 -0.49 0.11 11 6 0.02 0.02 0.02 -0.04 -0.02 -0.03 -0.12 -0.05 -0.10 12 1 -0.09 -0.15 -0.24 -0.01 -0.16 0.07 0.04 0.02 0.04 13 1 0.07 0.00 -0.07 0.13 -0.15 0.28 0.01 -0.01 0.00 14 1 0.00 -0.02 -0.01 0.00 0.02 -0.02 -0.06 0.02 -0.07 15 1 -0.02 0.03 -0.03 -0.01 -0.04 0.03 -0.03 -0.08 0.01 16 1 -0.01 0.07 -0.01 0.05 0.00 0.04 -0.19 -0.14 -0.14 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 -0.01 0.02 -0.03 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 -- 1767.6272 2723.0397 2728.1409 Red. masses -- 9.8019 1.0946 1.0950 Frc consts -- 18.0443 4.7818 4.8015 IR Inten -- 3.6817 37.0381 40.8665 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.04 0.00 0.00 0.00 0.00 0.01 0.00 0.01 3 6 -0.10 -0.20 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.48 0.24 0.38 0.00 -0.01 0.00 0.00 0.00 0.00 5 6 -0.03 -0.06 -0.03 0.00 0.01 -0.01 0.00 0.00 0.00 6 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.07 0.02 -0.08 -0.03 0.04 -0.05 0.26 -0.40 0.47 8 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.02 0.03 9 1 -0.04 -0.01 -0.03 0.01 -0.01 0.01 -0.06 0.07 -0.08 10 6 0.05 0.17 -0.03 0.01 0.00 0.01 -0.06 0.00 -0.06 11 6 -0.39 -0.18 -0.31 0.00 -0.08 0.04 0.00 -0.01 0.00 12 1 0.07 0.09 0.03 0.04 -0.08 0.13 0.00 0.00 0.00 13 1 0.01 -0.02 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 14 1 -0.11 0.17 -0.20 -0.30 0.32 -0.48 -0.03 0.04 -0.05 15 1 -0.09 -0.27 0.03 0.31 0.65 -0.02 0.03 0.07 0.00 16 1 0.07 0.05 0.05 -0.05 -0.04 -0.04 0.50 0.40 0.33 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 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 -- 2736.1253 2743.3519 2753.0321 Red. masses -- 1.0731 1.0700 1.0734 Frc consts -- 4.7335 4.7445 4.7933 IR Inten -- 96.1904 23.7555 127.2258 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 -0.03 -0.04 -0.02 -0.01 -0.03 2 6 0.00 0.00 -0.01 0.02 -0.03 0.02 -0.03 0.03 -0.04 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.02 0.03 -0.06 0.00 0.00 -0.01 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 7 1 0.01 -0.01 0.02 -0.02 0.04 -0.04 0.00 0.00 0.00 8 1 -0.02 -0.02 -0.02 0.39 0.37 0.61 0.25 0.25 0.40 9 1 0.05 -0.06 0.07 -0.28 0.30 -0.36 0.41 -0.45 0.53 10 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 11 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.26 -0.49 0.80 0.03 -0.05 0.09 -0.01 0.02 -0.03 13 1 0.01 0.14 0.00 -0.01 -0.10 0.00 -0.01 -0.23 -0.01 14 1 0.04 -0.04 0.06 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.06 -0.12 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 16 1 0.01 0.01 0.01 -0.05 -0.04 -0.03 0.07 0.05 0.05 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 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 -- 2771.0388 2779.5097 2788.2653 Red. masses -- 1.0745 1.0551 1.0544 Frc consts -- 4.8613 4.8026 4.8297 IR Inten -- 213.3942 220.5057 122.7657 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 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 0.00 -0.07 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 7 1 -0.01 0.01 -0.01 0.15 -0.18 0.24 0.28 -0.35 0.47 8 1 0.10 0.10 0.16 -0.01 -0.01 -0.01 0.02 0.02 0.04 9 1 0.05 -0.06 0.07 0.00 0.00 0.00 0.03 -0.04 0.05 10 6 0.00 0.00 0.00 0.01 0.03 -0.01 0.01 0.05 -0.01 11 6 -0.01 0.00 -0.01 -0.04 -0.02 -0.04 0.02 0.01 0.02 12 1 -0.04 0.07 -0.11 0.01 -0.02 0.04 -0.01 0.02 -0.03 13 1 0.05 0.94 0.03 -0.01 -0.13 0.00 0.00 0.08 0.00 14 1 0.05 -0.07 0.09 0.28 -0.35 0.47 -0.14 0.18 -0.24 15 1 0.04 0.11 -0.01 0.23 0.54 -0.04 -0.12 -0.28 0.02 16 1 0.02 0.02 0.01 -0.22 -0.16 -0.16 -0.43 -0.30 -0.30 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 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 8 and mass 15.99491 Atom 18 has atomic number 16 and mass 31.97207 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 -- 1393.167461638.230071927.09156 X 0.99024 0.11596 0.07726 Y -0.11444 0.99314 -0.02384 Z -0.07950 0.01477 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) 0.06217 0.05287 0.04495 Rotational constants (GHZ): 1.29542 1.10164 0.93651 1 imaginary frequencies ignored. Zero-point vibrational energy 344636.1 (Joules/Mol) 82.37000 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.81 140.40 211.04 260.78 319.67 (Kelvin) 363.77 426.67 471.73 481.99 577.61 614.99 655.11 706.42 791.46 858.70 868.63 1037.30 1121.26 1184.99 1209.64 1231.77 1319.10 1362.74 1366.69 1410.76 1423.49 1479.87 1495.78 1638.21 1649.10 1680.59 1701.59 1789.77 1878.85 1911.92 1934.46 1972.75 2063.16 2145.52 2302.59 2533.92 2543.22 3917.84 3925.18 3936.67 3947.07 3960.99 3986.90 3999.09 4011.69 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= 0.151999 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 3.502 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 1.411 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 0.115986D-43 -43.935593 -101.165442 Total V=0 0.276671D+17 16.441963 37.859019 Vib (Bot) 0.180470D-57 -57.743594 -132.959539 Vib (Bot) 1 0.387089D+01 0.587811 1.353484 Vib (Bot) 2 0.210411D+01 0.323068 0.743891 Vib (Bot) 3 0.138369D+01 0.141038 0.324752 Vib (Bot) 4 0.110766D+01 0.044408 0.102253 Vib (Bot) 5 0.889456D+00 -0.050875 -0.117145 Vib (Bot) 6 0.770886D+00 -0.113010 -0.260214 Vib (Bot) 7 0.642542D+00 -0.192099 -0.442324 Vib (Bot) 8 0.570626D+00 -0.243648 -0.561021 Vib (Bot) 9 0.556025D+00 -0.254906 -0.586942 Vib (Bot) 10 0.443491D+00 -0.353115 -0.813077 Vib (Bot) 11 0.408442D+00 -0.388870 -0.895406 Vib (Bot) 12 0.374997D+00 -0.425972 -0.980837 Vib (Bot) 13 0.337411D+00 -0.471841 -1.086454 Vib (Bot) 14 0.285256D+00 -0.544765 -1.254368 Vib (Bot) 15 0.251004D+00 -0.600319 -1.382285 Vib (Bot) 16 0.246380D+00 -0.608395 -1.400881 Vib (V=0) 0.430489D+03 2.633962 6.064922 Vib (V=0) 1 0.440305D+01 0.643753 1.482297 Vib (V=0) 2 0.266270D+01 0.425322 0.979340 Vib (V=0) 3 0.197125D+01 0.294743 0.678670 Vib (V=0) 4 0.171529D+01 0.234336 0.539580 Vib (V=0) 5 0.152036D+01 0.181946 0.418947 Vib (V=0) 6 0.141884D+01 0.151933 0.349839 Vib (V=0) 7 0.131416D+01 0.118649 0.273199 Vib (V=0) 8 0.125869D+01 0.099920 0.230073 Vib (V=0) 9 0.124777D+01 0.096135 0.221360 Vib (V=0) 10 0.116834D+01 0.067571 0.155588 Vib (V=0) 11 0.114562D+01 0.059040 0.135946 Vib (V=0) 12 0.112500D+01 0.051152 0.117781 Vib (V=0) 13 0.110320D+01 0.042653 0.098212 Vib (V=0) 14 0.107565D+01 0.031670 0.072924 Vib (V=0) 15 0.105947D+01 0.025087 0.057766 Vib (V=0) 16 0.105741D+01 0.024242 0.055820 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.750735D+06 5.875487 13.528808 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002975 -0.000007001 -0.000002153 2 6 -0.000000569 -0.000000625 0.000000478 3 6 0.000000385 0.000000885 -0.000000069 4 6 -0.000001827 0.000000148 -0.000003726 5 6 0.000003734 0.000001648 -0.000004367 6 6 -0.000003215 0.000001551 0.000005169 7 1 0.000000037 -0.000000095 -0.000000095 8 1 0.000000632 -0.000000195 0.000000763 9 1 0.000001613 0.000000070 0.000001428 10 6 -0.000001325 -0.000000079 -0.000002000 11 6 0.000001703 -0.000001423 0.000002336 12 1 0.000002341 -0.000001721 0.000001043 13 1 -0.000000119 0.000000289 0.000000151 14 1 -0.000000201 0.000000139 0.000000233 15 1 -0.000000137 0.000000256 0.000000118 16 1 -0.000000158 -0.000000121 -0.000000065 17 8 0.000002042 0.000002886 -0.000000224 18 16 -0.000013596 0.000004864 -0.000001389 19 8 0.000005686 -0.000001476 0.000002370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013596 RMS 0.000002815 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022531 RMS 0.000003347 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 --- -0.07494 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 --- 0.05446 0.07219 0.07904 0.08496 0.08532 Eigenvalues --- 0.08610 0.10138 0.10339 0.10663 0.10776 Eigenvalues --- 0.10853 0.13987 0.14735 0.15125 0.16088 Eigenvalues --- 0.18493 0.22376 0.25907 0.26451 0.26828 Eigenvalues --- 0.26897 0.27044 0.27599 0.27924 0.28068 Eigenvalues --- 0.28525 0.36632 0.37091 0.39172 0.44803 Eigenvalues --- 0.50193 0.53859 0.62496 0.75611 0.76645 Eigenvalues --- 0.81674 Eigenvectors required to have negative eigenvalues: R12 R19 D9 D1 R2 1 0.76463 -0.23249 -0.18913 0.18350 0.16936 D3 R10 R1 D31 D10 1 0.16462 -0.16224 -0.15557 -0.15017 -0.14114 Angle between quadratic step and forces= 78.97 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00035698 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62152 0.00000 0.00000 0.00000 0.00000 2.62153 R2 2.66455 -0.00001 0.00000 -0.00001 -0.00001 2.66454 R3 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R4 2.79568 0.00000 0.00000 0.00000 0.00000 2.79568 R5 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R6 2.80997 0.00000 0.00000 0.00000 0.00000 2.80997 R7 2.53483 0.00000 0.00000 0.00000 0.00000 2.53484 R8 2.81133 0.00000 0.00000 0.00000 0.00000 2.81132 R9 2.53220 0.00000 0.00000 0.00000 0.00000 2.53220 R10 2.63213 0.00000 0.00000 0.00001 0.00001 2.63214 R11 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R12 3.62429 0.00001 0.00000 -0.00005 -0.00005 3.62425 R13 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R14 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R15 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R16 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R17 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 R18 2.69533 0.00000 0.00000 0.00001 0.00001 2.69534 R19 2.78077 0.00001 0.00000 0.00002 0.00002 2.78079 A1 2.08929 0.00000 0.00000 0.00001 0.00001 2.08930 A2 2.10314 0.00000 0.00000 -0.00001 -0.00001 2.10313 A3 2.08356 0.00000 0.00000 0.00000 0.00000 2.08356 A4 2.08794 0.00000 0.00000 0.00004 0.00004 2.08798 A5 2.10214 0.00000 0.00000 -0.00002 -0.00002 2.10212 A6 2.02900 0.00000 0.00000 -0.00001 -0.00001 2.02899 A7 2.01143 0.00000 0.00000 0.00001 0.00001 2.01144 A8 2.11886 0.00000 0.00000 0.00001 0.00001 2.11887 A9 2.15278 0.00000 0.00000 -0.00001 -0.00001 2.15277 A10 2.01008 0.00000 0.00000 -0.00001 -0.00001 2.01007 A11 2.16629 0.00000 0.00000 0.00001 0.00001 2.16630 A12 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A13 2.08650 0.00000 0.00000 -0.00004 -0.00004 2.08647 A14 2.04578 0.00000 0.00000 0.00001 0.00001 2.04579 A15 1.63231 0.00000 0.00000 0.00005 0.00005 1.63235 A16 2.11135 0.00000 0.00000 0.00000 0.00000 2.11134 A17 1.67341 0.00001 0.00000 -0.00001 -0.00001 1.67340 A18 1.66836 0.00000 0.00000 0.00005 0.00005 1.66841 A19 2.05872 0.00000 0.00000 0.00000 0.00000 2.05872 A20 2.10175 0.00000 0.00000 0.00000 0.00000 2.10176 A21 2.11117 0.00000 0.00000 0.00000 0.00000 2.11117 A22 2.15193 0.00000 0.00000 0.00000 0.00000 2.15194 A23 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A24 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A25 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A26 2.15401 0.00000 0.00000 0.00000 0.00000 2.15400 A27 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A28 2.28111 0.00000 0.00000 -0.00003 -0.00003 2.28108 A29 2.09572 0.00002 0.00000 0.00011 0.00011 2.09583 D1 -0.49162 0.00000 0.00000 0.00006 0.00006 -0.49156 D2 3.04091 0.00000 0.00000 0.00004 0.00004 3.04095 D3 2.77940 0.00000 0.00000 0.00004 0.00004 2.77944 D4 0.02875 0.00000 0.00000 0.00002 0.00002 0.02877 D5 -0.02242 0.00000 0.00000 0.00009 0.00009 -0.02233 D6 -3.00291 0.00000 0.00000 0.00007 0.00007 -3.00284 D7 2.99120 0.00000 0.00000 0.00011 0.00011 2.99131 D8 0.01072 0.00000 0.00000 0.00009 0.00009 0.01080 D9 0.47660 0.00000 0.00000 -0.00034 -0.00034 0.47625 D10 -2.64922 0.00000 0.00000 -0.00041 -0.00041 -2.64963 D11 -3.04003 0.00000 0.00000 -0.00032 -0.00032 -3.04035 D12 0.11734 0.00000 0.00000 -0.00039 -0.00039 0.11695 D13 0.01250 0.00000 0.00000 0.00044 0.00044 0.01294 D14 -3.11659 0.00000 0.00000 0.00057 0.00057 -3.11602 D15 3.13797 0.00000 0.00000 0.00051 0.00051 3.13848 D16 0.00888 0.00000 0.00000 0.00064 0.00064 0.00952 D17 -0.01991 0.00000 0.00000 0.00006 0.00006 -0.01985 D18 3.13201 0.00000 0.00000 0.00007 0.00007 3.13208 D19 3.13877 0.00000 0.00000 -0.00002 -0.00002 3.13875 D20 0.00750 0.00000 0.00000 0.00000 0.00000 0.00750 D21 -0.51164 0.00000 0.00000 -0.00031 -0.00031 -0.51195 D22 2.92532 0.00000 0.00000 -0.00021 -0.00021 2.92510 D23 1.21263 0.00000 0.00000 -0.00030 -0.00030 1.21234 D24 2.61790 0.00000 0.00000 -0.00043 -0.00043 2.61748 D25 -0.22832 0.00000 0.00000 -0.00033 -0.00033 -0.22865 D26 -1.94100 0.00000 0.00000 -0.00041 -0.00041 -1.94142 D27 -3.13333 0.00000 0.00000 -0.00003 -0.00003 -3.13336 D28 0.00616 0.00000 0.00000 -0.00004 -0.00004 0.00612 D29 0.02143 0.00000 0.00000 0.00010 0.00010 0.02153 D30 -3.12227 0.00000 0.00000 0.00009 0.00009 -3.12218 D31 0.53179 0.00000 0.00000 0.00003 0.00003 0.53181 D32 -2.77182 0.00000 0.00000 0.00005 0.00005 -2.77177 D33 -2.91651 0.00000 0.00000 -0.00007 -0.00007 -2.91657 D34 0.06307 0.00000 0.00000 -0.00004 -0.00004 0.06303 D35 -1.16878 0.00000 0.00000 -0.00002 -0.00002 -1.16880 D36 1.81079 0.00000 0.00000 0.00001 0.00001 1.81080 D37 -0.97750 0.00000 0.00000 0.00000 0.00000 -0.97750 D38 1.12040 0.00000 0.00000 -0.00003 -0.00003 1.12037 D39 -3.03353 0.00000 0.00000 -0.00003 -0.00003 -3.03355 D40 1.84503 0.00000 0.00000 -0.00008 -0.00008 1.84495 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001007 0.001800 YES RMS Displacement 0.000357 0.001200 YES Predicted change in Energy=-4.780921D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3872 -DE/DX = 0.0 ! ! R2 R(1,6) 1.41 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0904 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4794 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0904 -DE/DX = 0.0 ! ! R6 R(3,4) 1.487 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3414 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4877 -DE/DX = 0.0 ! ! R9 R(4,11) 1.34 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3929 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0917 -DE/DX = 0.0 ! ! R12 R(5,19) 1.9179 -DE/DX = 0.0 ! ! R13 R(6,13) 1.0844 -DE/DX = 0.0 ! ! R14 R(7,10) 1.08 -DE/DX = 0.0 ! ! R15 R(10,16) 1.0796 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0806 -DE/DX = 0.0 ! ! R17 R(11,15) 1.0816 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4263 -DE/DX = 0.0 ! ! R19 R(18,19) 1.4715 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.7076 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.5009 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.379 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.6302 -DE/DX = 0.0 ! ! A5 A(1,2,9) 120.4438 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.2533 -DE/DX = 0.0 ! ! A7 A(2,3,4) 115.2463 -DE/DX = 0.0 ! ! A8 A(2,3,10) 121.4016 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.3455 -DE/DX = 0.0 ! ! A10 A(3,4,5) 115.169 -DE/DX = 0.0 ! ! A11 A(3,4,11) 124.1194 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.7077 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.5479 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.2146 -DE/DX = 0.0 ! ! A15 A(4,5,19) 93.5243 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.9713 -DE/DX = 0.0 ! ! A17 A(6,5,19) 95.8791 -DE/DX = 0.0 ! ! A18 A(12,5,19) 95.5899 -DE/DX = 0.0 ! ! A19 A(1,6,5) 117.9559 -DE/DX = 0.0 ! ! A20 A(1,6,13) 120.4215 -DE/DX = 0.0 ! ! A21 A(5,6,13) 120.9612 -DE/DX = 0.0 ! ! A22 A(3,10,7) 123.2968 -DE/DX = 0.0 ! ! A23 A(3,10,16) 123.6918 -DE/DX = 0.0 ! ! A24 A(7,10,16) 113.0091 -DE/DX = 0.0 ! ! A25 A(4,11,14) 123.5073 -DE/DX = 0.0 ! ! A26 A(4,11,15) 123.4155 -DE/DX = 0.0 ! ! A27 A(14,11,15) 113.0771 -DE/DX = 0.0 ! ! A28 A(17,18,19) 130.698 -DE/DX = 0.0 ! ! A29 A(5,19,18) 120.076 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -28.1679 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 174.2314 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 159.2479 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 1.6473 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.2845 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -172.0539 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 171.3833 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.6139 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 27.3069 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -151.7889 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -174.1812 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 6.723 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.7161 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -178.5672 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 179.7923 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.509 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -1.1407 -DE/DX = 0.0 ! ! D18 D(2,3,10,16) 179.4509 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) 179.8382 -DE/DX = 0.0 ! ! D20 D(4,3,10,16) 0.4298 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -29.315 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 167.6084 -DE/DX = 0.0 ! ! D23 D(3,4,5,19) 69.4788 -DE/DX = 0.0 ! ! D24 D(11,4,5,6) 149.9949 -DE/DX = 0.0 ! ! D25 D(11,4,5,12) -13.0818 -DE/DX = 0.0 ! ! D26 D(11,4,5,19) -111.2114 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -179.5266 -DE/DX = 0.0 ! ! D28 D(3,4,11,15) 0.3527 -DE/DX = 0.0 ! ! D29 D(5,4,11,14) 1.2279 -DE/DX = 0.0 ! ! D30 D(5,4,11,15) -178.8928 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 30.4691 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -158.8138 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -167.1035 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 3.6136 -DE/DX = 0.0 ! ! D35 D(19,5,6,1) -66.9662 -DE/DX = 0.0 ! ! D36 D(19,5,6,13) 103.7509 -DE/DX = 0.0 ! ! D37 D(4,5,19,18) -56.0069 -DE/DX = 0.0 ! ! D38 D(6,5,19,18) 64.1944 -DE/DX = 0.0 ! ! D39 D(12,5,19,18) -173.8082 -DE/DX = 0.0 ! ! 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NY Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Dec 17 19:33:43 2017.