Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8992. 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 15-Dec-2017 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\exo TS2.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=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=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=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; 1/14=-1,18=20,19=15,26=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 0.12384 0.0774 0. C 1.27698 -0.33823 0.57579 C 2.25788 0.61071 1.09749 C 1.95706 2.03259 0.96485 C 0.712 2.41441 0.30765 C -0.16808 1.48856 -0.14185 H -0.6152 -0.63201 -0.37285 H 1.50563 -1.39736 0.6873 H 0.51453 3.4819 0.20298 H -1.10507 1.76987 -0.61718 O 4.30189 2.40359 -0.10291 S 4.82642 1.04849 -0.15265 O 6.09744 0.56573 0.28353 C 2.88525 2.98289 1.3021 H 2.77567 4.02238 1.01566 H 3.70968 2.80996 1.9842 C 3.4741 0.17285 1.55689 H 4.08967 0.74852 2.24031 H 3.73218 -0.87834 1.57684 Add virtual bond connecting atoms C14 and O11 Dist= 3.93D+00. Add virtual bond connecting atoms H16 and O11 Dist= 4.17D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 estimate D2E/DX2 ! ! R2 R(1,6) 1.448 estimate D2E/DX2 ! ! R3 R(1,7) 1.0902 estimate D2E/DX2 ! ! R4 R(2,3) 1.4611 estimate D2E/DX2 ! ! R5 R(2,8) 1.0893 estimate D2E/DX2 ! ! R6 R(3,4) 1.4594 estimate D2E/DX2 ! ! R7 R(3,17) 1.3718 estimate D2E/DX2 ! ! R8 R(4,5) 1.4587 estimate D2E/DX2 ! ! R9 R(4,14) 1.3705 estimate D2E/DX2 ! ! R10 R(5,6) 1.3542 estimate D2E/DX2 ! ! R11 R(5,9) 1.0906 estimate D2E/DX2 ! ! R12 R(6,10) 1.0877 estimate D2E/DX2 ! ! R13 R(11,12) 1.4539 estimate D2E/DX2 ! ! R14 R(11,14) 2.0776 estimate D2E/DX2 ! ! R15 R(11,16) 2.2072 estimate D2E/DX2 ! ! R16 R(12,13) 1.4279 estimate D2E/DX2 ! ! R17 R(14,15) 1.0838 estimate D2E/DX2 ! ! R18 R(14,16) 1.0839 estimate D2E/DX2 ! ! R19 R(17,18) 1.0851 estimate D2E/DX2 ! ! R20 R(17,19) 1.0826 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.8244 estimate D2E/DX2 ! ! A2 A(2,1,7) 121.5297 estimate D2E/DX2 ! ! A3 A(6,1,7) 117.6459 estimate D2E/DX2 ! ! A4 A(1,2,3) 121.6094 estimate D2E/DX2 ! ! A5 A(1,2,8) 121.3787 estimate D2E/DX2 ! ! A6 A(3,2,8) 117.0022 estimate D2E/DX2 ! ! A7 A(2,3,4) 117.5124 estimate D2E/DX2 ! ! A8 A(2,3,17) 120.4945 estimate D2E/DX2 ! ! A9 A(4,3,17) 121.6113 estimate D2E/DX2 ! ! A10 A(3,4,5) 118.158 estimate D2E/DX2 ! ! A11 A(3,4,14) 120.9036 estimate D2E/DX2 ! ! A12 A(5,4,14) 120.4922 estimate D2E/DX2 ! ! A13 A(4,5,6) 121.6886 estimate D2E/DX2 ! ! A14 A(4,5,9) 116.999 estimate D2E/DX2 ! ! A15 A(6,5,9) 121.3092 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.1831 estimate D2E/DX2 ! ! A17 A(1,6,10) 117.9392 estimate D2E/DX2 ! ! A18 A(5,6,10) 121.8776 estimate D2E/DX2 ! ! A19 A(12,11,14) 121.9385 estimate D2E/DX2 ! ! A20 A(12,11,16) 107.502 estimate D2E/DX2 ! ! A21 A(11,12,13) 128.7417 estimate D2E/DX2 ! ! A22 A(4,14,11) 95.8567 estimate D2E/DX2 ! ! A23 A(4,14,15) 122.109 estimate D2E/DX2 ! ! A24 A(4,14,16) 124.0109 estimate D2E/DX2 ! ! A25 A(11,14,15) 99.0699 estimate D2E/DX2 ! ! A26 A(15,14,16) 113.3439 estimate D2E/DX2 ! ! A27 A(3,17,18) 122.9929 estimate D2E/DX2 ! ! A28 A(3,17,19) 121.8326 estimate D2E/DX2 ! ! A29 A(18,17,19) 111.6108 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 1.1534 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.9857 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -178.8968 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.0645 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.2774 estimate D2E/DX2 ! ! D6 D(2,1,6,10) 179.6112 estimate D2E/DX2 ! ! D7 D(7,1,6,5) 179.7709 estimate D2E/DX2 ! ! D8 D(7,1,6,10) -0.3405 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.5763 estimate D2E/DX2 ! ! D10 D(1,2,3,17) -173.5974 estimate D2E/DX2 ! ! D11 D(8,2,3,4) -179.4575 estimate D2E/DX2 ! ! D12 D(8,2,3,17) 7.5215 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.8052 estimate D2E/DX2 ! ! D14 D(2,3,4,14) -173.1771 estimate D2E/DX2 ! ! D15 D(17,3,4,5) 172.1331 estimate D2E/DX2 ! ! D16 D(17,3,4,14) -0.2388 estimate D2E/DX2 ! ! D17 D(2,3,17,18) -158.8381 estimate D2E/DX2 ! ! D18 D(2,3,17,19) -1.9264 estimate D2E/DX2 ! ! D19 D(4,3,17,18) 28.4316 estimate D2E/DX2 ! ! D20 D(4,3,17,19) -174.6568 estimate D2E/DX2 ! ! D21 D(3,4,5,6) 1.6913 estimate D2E/DX2 ! ! D22 D(3,4,5,9) -178.9475 estimate D2E/DX2 ! ! D23 D(14,4,5,6) 174.0958 estimate D2E/DX2 ! ! D24 D(14,4,5,9) -6.543 estimate D2E/DX2 ! ! D25 D(3,4,14,11) 61.8144 estimate D2E/DX2 ! ! D26 D(3,4,14,15) 166.3778 estimate D2E/DX2 ! ! D27 D(3,4,14,16) -22.5854 estimate D2E/DX2 ! ! D28 D(5,4,14,11) -110.3798 estimate D2E/DX2 ! ! D29 D(5,4,14,15) -5.8164 estimate D2E/DX2 ! ! D30 D(5,4,14,16) 165.2204 estimate D2E/DX2 ! ! D31 D(4,5,6,1) -1.1702 estimate D2E/DX2 ! ! D32 D(4,5,6,10) 178.9458 estimate D2E/DX2 ! ! D33 D(9,5,6,1) 179.496 estimate D2E/DX2 ! ! D34 D(9,5,6,10) -0.3881 estimate D2E/DX2 ! ! D35 D(14,11,12,13) -104.3089 estimate D2E/DX2 ! ! D36 D(16,11,12,13) -76.3152 estimate D2E/DX2 ! ! D37 D(12,11,14,4) -56.6317 estimate D2E/DX2 ! ! D38 D(12,11,14,15) 179.4879 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 97 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.123839 0.077399 0.000000 2 6 0 1.276975 -0.338231 0.575792 3 6 0 2.257877 0.610714 1.097490 4 6 0 1.957055 2.032589 0.964850 5 6 0 0.712003 2.414405 0.307653 6 6 0 -0.168076 1.488560 -0.141852 7 1 0 -0.615199 -0.632007 -0.372853 8 1 0 1.505634 -1.397361 0.687303 9 1 0 0.514527 3.481898 0.202981 10 1 0 -1.105070 1.769866 -0.617179 11 8 0 4.301885 2.403590 -0.102908 12 16 0 4.826424 1.048488 -0.152650 13 8 0 6.097444 0.565725 0.283532 14 6 0 2.885246 2.982894 1.302100 15 1 0 2.775669 4.022375 1.015657 16 1 0 3.709684 2.809961 1.984204 17 6 0 3.474095 0.172851 1.556894 18 1 0 4.089668 0.748521 2.240312 19 1 0 3.732178 -0.878340 1.576840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354255 0.000000 3 C 2.458257 1.461107 0.000000 4 C 2.848576 2.496931 1.459389 0.000000 5 C 2.429441 2.822782 2.503372 1.458714 0.000000 6 C 1.448003 2.437283 2.862137 2.457018 1.354172 7 H 1.090162 2.136950 3.458443 3.937767 3.391929 8 H 2.134633 1.089255 2.183229 3.470644 3.911974 9 H 3.432849 3.913272 3.476077 2.182161 1.090639 10 H 2.180727 3.397262 3.948814 3.456653 2.138340 11 O 4.783077 4.138635 2.972092 2.603071 3.613299 12 S 4.804230 3.879717 2.889971 3.232729 4.359595 13 O 6.000234 4.913194 3.925153 4.445077 5.693959 14 C 4.214586 3.760842 2.462254 1.370531 2.456642 15 H 4.860720 4.631895 3.451700 2.152199 2.710268 16 H 4.925672 4.220523 2.780412 2.171428 3.457366 17 C 3.695571 2.459899 1.371846 2.471953 3.770188 18 H 4.604042 3.444256 2.163444 2.797083 4.233079 19 H 4.052156 2.705889 2.149563 3.463972 4.644832 6 7 8 9 10 6 C 0.000000 7 H 2.179469 0.000000 8 H 3.437636 2.491512 0.000000 9 H 2.135007 4.304890 5.002402 0.000000 10 H 1.087670 2.463466 4.306829 2.495358 0.000000 11 O 4.562822 5.784932 4.784421 3.949734 5.468203 12 S 5.013862 5.699457 4.208960 4.963911 5.993229 13 O 6.347387 6.850181 5.010135 6.299168 7.357815 14 C 3.693346 5.303404 4.633351 2.660334 4.591045 15 H 4.052861 5.923615 5.576230 2.462787 4.774943 16 H 4.615543 6.008950 4.923550 3.719312 5.570534 17 C 4.228739 4.592825 2.663943 4.641327 5.314678 18 H 4.934648 5.556101 3.700524 4.940010 6.016120 19 H 4.875254 4.770919 2.453193 5.590388 5.935123 11 12 13 14 15 11 O 0.000000 12 S 1.453932 0.000000 13 O 2.598291 1.427868 0.000000 14 C 2.077620 3.102643 4.147096 0.000000 15 H 2.490178 3.796649 4.849601 1.083779 0.000000 16 H 2.207233 2.985974 3.691921 1.083914 1.811192 17 C 2.901099 2.349058 2.942407 2.882361 3.949629 18 H 2.876625 2.521717 2.809549 2.706159 3.734233 19 H 3.730574 2.810903 3.058178 3.962563 5.024624 16 17 18 19 16 H 0.000000 17 C 2.681873 0.000000 18 H 2.111756 1.085074 0.000000 19 H 3.710797 1.082593 1.792950 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.718645 -1.139673 -0.451107 2 6 0 -1.565509 -1.555303 0.124685 3 6 0 -0.584607 -0.606358 0.646383 4 6 0 -0.885429 0.815517 0.513743 5 6 0 -2.130481 1.197333 -0.143454 6 6 0 -3.010560 0.271488 -0.592959 7 1 0 -3.457683 -1.849079 -0.823960 8 1 0 -1.336850 -2.614433 0.236196 9 1 0 -2.327957 2.264826 -0.248126 10 1 0 -3.947554 0.552794 -1.068286 11 8 0 1.459401 1.186518 -0.554015 12 16 0 1.983940 -0.168584 -0.603757 13 8 0 3.254960 -0.651347 -0.167575 14 6 0 0.042762 1.765822 0.850993 15 1 0 -0.066815 2.805303 0.564550 16 1 0 0.867200 1.592889 1.533097 17 6 0 0.631611 -1.044221 1.105787 18 1 0 1.247184 -0.468551 1.789205 19 1 0 0.889694 -2.095412 1.125733 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112715 0.6908536 0.5919397 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3147097290 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) = -0.372778064957E-02 A.U. after 21 cycles NFock= 20 Conv=0.68D-08 -V/T= 0.9999 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16874 -1.10168 -1.08056 -1.01845 -0.99244 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74767 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61354 -0.59376 -0.56140 -0.54489 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51863 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45781 -0.44366 -0.43622 -0.42761 Alpha occ. eigenvalues -- -0.40142 -0.38040 -0.34388 -0.31284 Alpha virt. eigenvalues -- -0.03883 -0.01312 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15606 Alpha virt. eigenvalues -- 0.16549 0.17958 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22123 0.22268 0.23445 0.27922 0.28863 Alpha virt. eigenvalues -- 0.29452 0.29987 0.33107 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055107 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259788 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795508 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142510 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069792 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221130 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.858726 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.839413 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856675 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.845514 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.638815 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.801854 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.633174 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.089205 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.852237 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.852398 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.543428 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821419 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.823307 Mulliken charges: 1 1 C -0.055107 2 C -0.259788 3 C 0.204492 4 C -0.142510 5 C -0.069792 6 C -0.221130 7 H 0.141274 8 H 0.160587 9 H 0.143325 10 H 0.154486 11 O -0.638815 12 S 1.198146 13 O -0.633174 14 C -0.089205 15 H 0.147763 16 H 0.147602 17 C -0.543428 18 H 0.178581 19 H 0.176693 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086167 2 C -0.099201 3 C 0.204492 4 C -0.142510 5 C 0.073533 6 C -0.066643 11 O -0.638815 12 S 1.198146 13 O -0.633174 14 C 0.206160 17 C -0.188154 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8207 Y= 0.5582 Z= -0.3801 Tot= 2.9005 N-N= 3.373147097290D+02 E-N=-6.031462193498D+02 KE=-3.430468520074D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000014 -0.000000955 -0.000000246 2 6 -0.000000204 -0.000000303 -0.000000126 3 6 0.000004232 -0.000002009 0.000001748 4 6 0.000000928 0.000002734 0.000003796 5 6 -0.000000696 0.000000099 -0.000001305 6 6 0.000000132 0.000001368 0.000000110 7 1 0.000000069 0.000000062 0.000000109 8 1 -0.000000151 -0.000000153 0.000000121 9 1 -0.000000057 -0.000000167 0.000000173 10 1 0.000000065 -0.000000044 0.000000139 11 8 0.000000465 -0.000001673 -0.000000396 12 16 0.000001614 0.000003914 -0.000004206 13 8 -0.000000248 -0.000000225 0.000001163 14 6 -0.000001441 -0.000002433 -0.000003100 15 1 0.000001023 0.000000222 -0.000000382 16 1 -0.000000957 -0.000000367 0.000001321 17 6 -0.000004362 0.000000664 0.000001073 18 1 -0.000000481 -0.000000555 0.000000289 19 1 0.000000055 -0.000000180 -0.000000280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004362 RMS 0.000001547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000009798 RMS 0.000002041 Search for a local minimum. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01038 0.01308 0.01590 0.01724 0.01846 Eigenvalues --- 0.01935 0.02026 0.02087 0.02187 0.02390 Eigenvalues --- 0.02461 0.02479 0.02892 0.02918 0.04551 Eigenvalues --- 0.05859 0.07367 0.12349 0.15765 0.15997 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.19332 0.21230 0.21998 0.22422 0.24349 Eigenvalues --- 0.24698 0.24838 0.25000 0.34058 0.34739 Eigenvalues --- 0.34794 0.34899 0.35083 0.35341 0.35388 Eigenvalues --- 0.35492 0.35542 0.35683 0.37005 0.38077 Eigenvalues --- 0.50623 0.50875 0.51675 0.53325 0.94205 Eigenvalues --- 1.06541 RFO step: Lambda= 0.00000000D+00 EMin= 1.03758026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00016494 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55917 0.00000 0.00000 0.00000 0.00000 2.55917 R2 2.73633 0.00000 0.00000 0.00000 0.00000 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76109 0.00000 0.00000 0.00000 0.00000 2.76109 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75785 0.00000 0.00000 0.00001 0.00001 2.75785 R7 2.59241 0.00000 0.00000 -0.00001 -0.00001 2.59241 R8 2.75657 0.00000 0.00000 0.00000 0.00000 2.75657 R9 2.58993 0.00000 0.00000 0.00000 0.00000 2.58993 R10 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.74753 0.00000 0.00000 0.00000 0.00000 2.74753 R14 3.92613 0.00000 0.00000 0.00001 0.00001 3.92614 R15 4.17107 0.00000 0.00000 0.00009 0.00009 4.17116 R16 2.69828 0.00000 0.00000 0.00000 0.00000 2.69828 R17 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R18 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R19 2.05049 0.00000 0.00000 0.00000 0.00000 2.05049 R20 2.04580 0.00000 0.00000 0.00000 0.00000 2.04580 A1 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A4 2.12248 0.00000 0.00000 0.00000 0.00000 2.12249 A5 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A6 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 A7 2.05098 0.00000 0.00000 0.00000 0.00000 2.05098 A8 2.10303 0.00000 0.00000 0.00000 0.00000 2.10302 A9 2.12252 0.00000 0.00000 0.00001 0.00001 2.12253 A10 2.06225 0.00000 0.00000 0.00000 0.00000 2.06224 A11 2.11017 0.00000 0.00000 0.00002 0.00002 2.11018 A12 2.10299 0.00000 0.00000 -0.00001 -0.00001 2.10297 A13 2.12387 0.00000 0.00000 0.00000 0.00000 2.12387 A14 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A15 2.11725 0.00000 0.00000 0.00000 0.00000 2.11724 A16 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A17 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A18 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A19 2.12823 0.00001 0.00000 0.00003 0.00003 2.12826 A20 1.87626 0.00000 0.00000 0.00001 0.00001 1.87627 A21 2.24697 0.00000 0.00000 0.00000 0.00000 2.24697 A22 1.67302 0.00001 0.00000 0.00005 0.00005 1.67306 A23 2.13120 0.00000 0.00000 0.00000 0.00000 2.13121 A24 2.16440 0.00000 0.00000 -0.00001 -0.00001 2.16439 A25 1.72910 -0.00001 0.00000 -0.00005 -0.00005 1.72905 A26 1.97822 0.00000 0.00000 0.00000 0.00000 1.97823 A27 2.14663 0.00000 0.00000 0.00000 0.00000 2.14663 A28 2.12638 0.00000 0.00000 0.00000 0.00000 2.12638 A29 1.94798 0.00000 0.00000 0.00000 0.00000 1.94797 D1 0.02013 0.00000 0.00000 -0.00001 -0.00001 0.02012 D2 3.14134 0.00000 0.00000 -0.00003 -0.00003 3.14131 D3 -3.12234 0.00000 0.00000 0.00001 0.00001 -3.12232 D4 -0.00113 0.00000 0.00000 -0.00001 -0.00001 -0.00114 D5 -0.00484 0.00000 0.00000 0.00002 0.00002 -0.00482 D6 3.13481 0.00000 0.00000 0.00002 0.00002 3.13483 D7 3.13759 0.00000 0.00000 0.00000 0.00000 3.13759 D8 -0.00594 0.00000 0.00000 0.00000 0.00000 -0.00594 D9 -0.01006 0.00000 0.00000 -0.00003 -0.00003 -0.01009 D10 -3.02985 0.00000 0.00000 -0.00009 -0.00009 -3.02994 D11 -3.13212 0.00000 0.00000 -0.00001 -0.00001 -3.13213 D12 0.13127 0.00000 0.00000 -0.00007 -0.00007 0.13121 D13 -0.01405 0.00000 0.00000 0.00006 0.00006 -0.01399 D14 -3.02251 0.00000 0.00000 0.00003 0.00003 -3.02248 D15 3.00429 0.00000 0.00000 0.00012 0.00012 3.00441 D16 -0.00417 0.00000 0.00000 0.00009 0.00009 -0.00408 D17 -2.77225 0.00000 0.00000 0.00005 0.00005 -2.77219 D18 -0.03362 0.00000 0.00000 0.00004 0.00004 -0.03358 D19 0.49623 0.00000 0.00000 -0.00001 -0.00001 0.49622 D20 -3.04834 0.00000 0.00000 -0.00002 -0.00002 -3.04836 D21 0.02952 0.00000 0.00000 -0.00005 -0.00005 0.02947 D22 -3.12322 0.00000 0.00000 -0.00004 -0.00004 -3.12326 D23 3.03855 0.00000 0.00000 -0.00002 -0.00002 3.03853 D24 -0.11420 0.00000 0.00000 -0.00001 -0.00001 -0.11420 D25 1.07887 0.00001 0.00000 0.00014 0.00014 1.07901 D26 2.90384 0.00000 0.00000 0.00012 0.00012 2.90396 D27 -0.39419 0.00000 0.00000 0.00006 0.00006 -0.39413 D28 -1.92649 0.00000 0.00000 0.00011 0.00011 -1.92638 D29 -0.10152 0.00000 0.00000 0.00009 0.00009 -0.10143 D30 2.88364 0.00000 0.00000 0.00003 0.00003 2.88367 D31 -0.02042 0.00000 0.00000 0.00001 0.00001 -0.02041 D32 3.12319 0.00000 0.00000 0.00001 0.00001 3.12320 D33 3.13280 0.00000 0.00000 0.00000 0.00000 3.13279 D34 -0.00677 0.00000 0.00000 0.00000 0.00000 -0.00678 D35 -1.82053 0.00000 0.00000 0.00004 0.00004 -1.82050 D36 -1.33195 0.00000 0.00000 0.00002 0.00002 -1.33193 D37 -0.98841 0.00000 0.00000 -0.00004 -0.00004 -0.98845 D38 3.13266 0.00000 0.00000 -0.00005 -0.00005 3.13261 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000618 0.001800 YES RMS Displacement 0.000165 0.001200 YES Predicted change in Energy=-2.019594D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4611 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,17) 1.3718 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,14) 1.3705 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0877 -DE/DX = 0.0 ! ! R13 R(11,12) 1.4539 -DE/DX = 0.0 ! ! R14 R(11,14) 2.0776 -DE/DX = 0.0 ! ! R15 R(11,16) 2.2072 -DE/DX = 0.0 ! ! R16 R(12,13) 1.4279 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0838 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0839 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0851 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0826 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8244 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.5297 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.6459 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6094 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.3787 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.0022 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5124 -DE/DX = 0.0 ! ! A8 A(2,3,17) 120.4945 -DE/DX = 0.0 ! ! A9 A(4,3,17) 121.6113 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.158 -DE/DX = 0.0 ! ! A11 A(3,4,14) 120.9036 -DE/DX = 0.0 ! ! A12 A(5,4,14) 120.4922 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6886 -DE/DX = 0.0 ! ! A14 A(4,5,9) 116.999 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.3092 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1831 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.9392 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.8776 -DE/DX = 0.0 ! ! A19 A(12,11,14) 121.9385 -DE/DX = 0.0 ! ! A20 A(12,11,16) 107.502 -DE/DX = 0.0 ! ! A21 A(11,12,13) 128.7417 -DE/DX = 0.0 ! ! A22 A(4,14,11) 95.8567 -DE/DX = 0.0 ! ! A23 A(4,14,15) 122.109 -DE/DX = 0.0 ! ! A24 A(4,14,16) 124.0109 -DE/DX = 0.0 ! ! A25 A(11,14,15) 99.0699 -DE/DX = 0.0 ! ! A26 A(15,14,16) 113.3439 -DE/DX = 0.0 ! ! A27 A(3,17,18) 122.9929 -DE/DX = 0.0 ! ! A28 A(3,17,19) 121.8326 -DE/DX = 0.0 ! ! A29 A(18,17,19) 111.6108 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.1534 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.9857 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -178.8968 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0645 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.2774 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.6112 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.7709 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.3405 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.5763 -DE/DX = 0.0 ! ! D10 D(1,2,3,17) -173.5974 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -179.4575 -DE/DX = 0.0 ! ! D12 D(8,2,3,17) 7.5215 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8052 -DE/DX = 0.0 ! ! D14 D(2,3,4,14) -173.1771 -DE/DX = 0.0 ! ! D15 D(17,3,4,5) 172.1331 -DE/DX = 0.0 ! ! D16 D(17,3,4,14) -0.2388 -DE/DX = 0.0 ! ! D17 D(2,3,17,18) -158.8381 -DE/DX = 0.0 ! ! D18 D(2,3,17,19) -1.9264 -DE/DX = 0.0 ! ! D19 D(4,3,17,18) 28.4316 -DE/DX = 0.0 ! ! D20 D(4,3,17,19) -174.6568 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.6913 -DE/DX = 0.0 ! ! D22 D(3,4,5,9) -178.9475 -DE/DX = 0.0 ! ! D23 D(14,4,5,6) 174.0958 -DE/DX = 0.0 ! ! D24 D(14,4,5,9) -6.543 -DE/DX = 0.0 ! ! D25 D(3,4,14,11) 61.8144 -DE/DX = 0.0 ! ! D26 D(3,4,14,15) 166.3778 -DE/DX = 0.0 ! ! D27 D(3,4,14,16) -22.5854 -DE/DX = 0.0 ! ! D28 D(5,4,14,11) -110.3798 -DE/DX = 0.0 ! ! D29 D(5,4,14,15) -5.8164 -DE/DX = 0.0 ! ! D30 D(5,4,14,16) 165.2204 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.1702 -DE/DX = 0.0 ! ! D32 D(4,5,6,10) 178.9458 -DE/DX = 0.0 ! ! D33 D(9,5,6,1) 179.496 -DE/DX = 0.0 ! ! D34 D(9,5,6,10) -0.3881 -DE/DX = 0.0 ! ! D35 D(14,11,12,13) -104.3089 -DE/DX = 0.0 ! ! D36 D(16,11,12,13) -76.3152 -DE/DX = 0.0 ! ! D37 D(12,11,14,4) -56.6317 -DE/DX = 0.0 ! ! D38 D(12,11,14,15) 179.4879 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.123839 0.077399 0.000000 2 6 0 1.276975 -0.338231 0.575792 3 6 0 2.257877 0.610714 1.097490 4 6 0 1.957055 2.032589 0.964850 5 6 0 0.712003 2.414405 0.307653 6 6 0 -0.168076 1.488560 -0.141852 7 1 0 -0.615199 -0.632007 -0.372853 8 1 0 1.505634 -1.397361 0.687303 9 1 0 0.514527 3.481898 0.202981 10 1 0 -1.105070 1.769866 -0.617179 11 8 0 4.301885 2.403590 -0.102908 12 16 0 4.826424 1.048488 -0.152650 13 8 0 6.097444 0.565725 0.283532 14 6 0 2.885246 2.982894 1.302100 15 1 0 2.775669 4.022375 1.015657 16 1 0 3.709684 2.809961 1.984204 17 6 0 3.474095 0.172851 1.556894 18 1 0 4.089668 0.748521 2.240312 19 1 0 3.732178 -0.878340 1.576840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354255 0.000000 3 C 2.458257 1.461107 0.000000 4 C 2.848576 2.496931 1.459389 0.000000 5 C 2.429441 2.822782 2.503372 1.458714 0.000000 6 C 1.448003 2.437283 2.862137 2.457018 1.354172 7 H 1.090162 2.136950 3.458443 3.937767 3.391929 8 H 2.134633 1.089255 2.183229 3.470644 3.911974 9 H 3.432849 3.913272 3.476077 2.182161 1.090639 10 H 2.180727 3.397262 3.948814 3.456653 2.138340 11 O 4.783077 4.138635 2.972092 2.603071 3.613299 12 S 4.804230 3.879717 2.889971 3.232729 4.359595 13 O 6.000234 4.913194 3.925153 4.445077 5.693959 14 C 4.214586 3.760842 2.462254 1.370531 2.456642 15 H 4.860720 4.631895 3.451700 2.152199 2.710268 16 H 4.925672 4.220523 2.780412 2.171428 3.457366 17 C 3.695571 2.459899 1.371846 2.471953 3.770188 18 H 4.604042 3.444256 2.163444 2.797083 4.233079 19 H 4.052156 2.705889 2.149563 3.463972 4.644832 6 7 8 9 10 6 C 0.000000 7 H 2.179469 0.000000 8 H 3.437636 2.491512 0.000000 9 H 2.135007 4.304890 5.002402 0.000000 10 H 1.087670 2.463466 4.306829 2.495358 0.000000 11 O 4.562822 5.784932 4.784421 3.949734 5.468203 12 S 5.013862 5.699457 4.208960 4.963911 5.993229 13 O 6.347387 6.850181 5.010135 6.299168 7.357815 14 C 3.693346 5.303404 4.633351 2.660334 4.591045 15 H 4.052861 5.923615 5.576230 2.462787 4.774943 16 H 4.615543 6.008950 4.923550 3.719312 5.570534 17 C 4.228739 4.592825 2.663943 4.641327 5.314678 18 H 4.934648 5.556101 3.700524 4.940010 6.016120 19 H 4.875254 4.770919 2.453193 5.590388 5.935123 11 12 13 14 15 11 O 0.000000 12 S 1.453932 0.000000 13 O 2.598291 1.427868 0.000000 14 C 2.077620 3.102643 4.147096 0.000000 15 H 2.490178 3.796649 4.849601 1.083779 0.000000 16 H 2.207233 2.985974 3.691921 1.083914 1.811192 17 C 2.901099 2.349058 2.942407 2.882361 3.949629 18 H 2.876625 2.521717 2.809549 2.706159 3.734233 19 H 3.730574 2.810903 3.058178 3.962563 5.024624 16 17 18 19 16 H 0.000000 17 C 2.681873 0.000000 18 H 2.111756 1.085074 0.000000 19 H 3.710797 1.082593 1.792950 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.718645 -1.139673 -0.451107 2 6 0 -1.565509 -1.555303 0.124685 3 6 0 -0.584607 -0.606358 0.646383 4 6 0 -0.885429 0.815517 0.513743 5 6 0 -2.130481 1.197333 -0.143454 6 6 0 -3.010560 0.271488 -0.592959 7 1 0 -3.457683 -1.849079 -0.823960 8 1 0 -1.336850 -2.614433 0.236196 9 1 0 -2.327957 2.264826 -0.248126 10 1 0 -3.947554 0.552794 -1.068286 11 8 0 1.459401 1.186518 -0.554015 12 16 0 1.983940 -0.168584 -0.603757 13 8 0 3.254960 -0.651347 -0.167575 14 6 0 0.042762 1.765822 0.850993 15 1 0 -0.066815 2.805303 0.564550 16 1 0 0.867200 1.592889 1.533097 17 6 0 0.631611 -1.044221 1.105787 18 1 0 1.247184 -0.468551 1.789205 19 1 0 0.889694 -2.095412 1.125733 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112715 0.6908536 0.5919397 1|1| IMPERIAL COLLEGE-CHWS-137|FOpt|RPM6|ZDO|C8H8O2S1|YF2715|15-Dec-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,0.12383901,0.07739938,0.|C,1.27697501,-0.33823062 ,0.575792|C,2.25787701,0.61071438,1.09749|C,1.95705501,2.03258938,0.96 485|C,0.71200301,2.41440538,0.307653|C,-0.16807599,1.48856038,-0.14185 2|H,-0.61519899,-0.63200662,-0.372853|H,1.50563401,-1.39736062,0.68730 3|H,0.51452701,3.48189838,0.202981|H,-1.10506999,1.76986638,-0.617179| O,4.30188501,2.40359038,-0.102908|S,4.82642401,1.04848838,-0.15265|O,6 .09744401,0.56572538,0.283532|C,2.88524601,2.98289438,1.3021|H,2.77566 901,4.02237538,1.015657|H,3.70968401,2.80996138,1.984204|C,3.47409501, 0.17285138,1.556894|H,4.08966801,0.74852138,2.240312|H,3.73217801,-0.8 7833962,1.57684||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0037278|RMSD =6.846e-009|RMSF=1.547e-006|Dipole=-1.1097636,0.2196254,-0.1495394|PG= C01 [X(C8H8O2S1)]||@ ONLY THE DAY DAWNS TO WHICH YOU ARE AWAKE. -- THOREAU Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 20:25:34 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\exoTS2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.12383901,0.07739938,0. C,0,1.27697501,-0.33823062,0.575792 C,0,2.25787701,0.61071438,1.09749 C,0,1.95705501,2.03258938,0.96485 C,0,0.71200301,2.41440538,0.307653 C,0,-0.16807599,1.48856038,-0.141852 H,0,-0.61519899,-0.63200662,-0.372853 H,0,1.50563401,-1.39736062,0.687303 H,0,0.51452701,3.48189838,0.202981 H,0,-1.10506999,1.76986638,-0.617179 O,0,4.30188501,2.40359038,-0.102908 S,0,4.82642401,1.04848838,-0.15265 O,0,6.09744401,0.56572538,0.283532 C,0,2.88524601,2.98289438,1.3021 H,0,2.77566901,4.02237538,1.015657 H,0,3.70968401,2.80996138,1.984204 C,0,3.47409501,0.17285138,1.556894 H,0,4.08966801,0.74852138,2.240312 H,0,3.73217801,-0.87833962,1.57684 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.448 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0902 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4611 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0893 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4594 calculate D2E/DX2 analytically ! ! R7 R(3,17) 1.3718 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4587 calculate D2E/DX2 analytically ! ! R9 R(4,14) 1.3705 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3542 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0877 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.4539 calculate D2E/DX2 analytically ! ! R14 R(11,14) 2.0776 calculate D2E/DX2 analytically ! ! R15 R(11,16) 2.2072 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.4279 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0838 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0839 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0851 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.0826 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8244 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.5297 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.6459 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6094 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.3787 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.0022 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5124 calculate D2E/DX2 analytically ! ! A8 A(2,3,17) 120.4945 calculate D2E/DX2 analytically ! ! A9 A(4,3,17) 121.6113 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.158 calculate D2E/DX2 analytically ! ! A11 A(3,4,14) 120.9036 calculate D2E/DX2 analytically ! ! A12 A(5,4,14) 120.4922 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6886 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 116.999 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.3092 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1831 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 117.9392 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 121.8776 calculate D2E/DX2 analytically ! ! A19 A(12,11,14) 121.9385 calculate D2E/DX2 analytically ! ! A20 A(12,11,16) 107.502 calculate D2E/DX2 analytically ! ! A21 A(11,12,13) 128.7417 calculate D2E/DX2 analytically ! ! A22 A(4,14,11) 95.8567 calculate D2E/DX2 analytically ! ! A23 A(4,14,15) 122.109 calculate D2E/DX2 analytically ! ! A24 A(4,14,16) 124.0109 calculate D2E/DX2 analytically ! ! A25 A(11,14,15) 99.0699 calculate D2E/DX2 analytically ! ! A26 A(15,14,16) 113.3439 calculate D2E/DX2 analytically ! ! A27 A(3,17,18) 122.9929 calculate D2E/DX2 analytically ! ! A28 A(3,17,19) 121.8326 calculate D2E/DX2 analytically ! ! A29 A(18,17,19) 111.6108 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.1534 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.9857 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -178.8968 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0645 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.2774 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.6112 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.7709 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -0.3405 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.5763 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,17) -173.5974 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -179.4575 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,17) 7.5215 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.8052 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,14) -173.1771 calculate D2E/DX2 analytically ! ! D15 D(17,3,4,5) 172.1331 calculate D2E/DX2 analytically ! ! D16 D(17,3,4,14) -0.2388 calculate D2E/DX2 analytically ! ! D17 D(2,3,17,18) -158.8381 calculate D2E/DX2 analytically ! ! D18 D(2,3,17,19) -1.9264 calculate D2E/DX2 analytically ! ! D19 D(4,3,17,18) 28.4316 calculate D2E/DX2 analytically ! ! D20 D(4,3,17,19) -174.6568 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 1.6913 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,9) -178.9475 calculate D2E/DX2 analytically ! ! D23 D(14,4,5,6) 174.0958 calculate D2E/DX2 analytically ! ! D24 D(14,4,5,9) -6.543 calculate D2E/DX2 analytically ! ! D25 D(3,4,14,11) 61.8144 calculate D2E/DX2 analytically ! ! D26 D(3,4,14,15) 166.3778 calculate D2E/DX2 analytically ! ! D27 D(3,4,14,16) -22.5854 calculate D2E/DX2 analytically ! ! D28 D(5,4,14,11) -110.3798 calculate D2E/DX2 analytically ! ! D29 D(5,4,14,15) -5.8164 calculate D2E/DX2 analytically ! ! D30 D(5,4,14,16) 165.2204 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.1702 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,10) 178.9458 calculate D2E/DX2 analytically ! ! D33 D(9,5,6,1) 179.496 calculate D2E/DX2 analytically ! ! D34 D(9,5,6,10) -0.3881 calculate D2E/DX2 analytically ! ! D35 D(14,11,12,13) -104.3089 calculate D2E/DX2 analytically ! ! D36 D(16,11,12,13) -76.3152 calculate D2E/DX2 analytically ! ! D37 D(12,11,14,4) -56.6317 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,15) 179.4879 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.123839 0.077399 0.000000 2 6 0 1.276975 -0.338231 0.575792 3 6 0 2.257877 0.610714 1.097490 4 6 0 1.957055 2.032589 0.964850 5 6 0 0.712003 2.414405 0.307653 6 6 0 -0.168076 1.488560 -0.141852 7 1 0 -0.615199 -0.632007 -0.372853 8 1 0 1.505634 -1.397361 0.687303 9 1 0 0.514527 3.481898 0.202981 10 1 0 -1.105070 1.769866 -0.617179 11 8 0 4.301885 2.403590 -0.102908 12 16 0 4.826424 1.048488 -0.152650 13 8 0 6.097444 0.565725 0.283532 14 6 0 2.885246 2.982894 1.302100 15 1 0 2.775669 4.022375 1.015657 16 1 0 3.709684 2.809961 1.984204 17 6 0 3.474095 0.172851 1.556894 18 1 0 4.089668 0.748521 2.240312 19 1 0 3.732178 -0.878340 1.576840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354255 0.000000 3 C 2.458257 1.461107 0.000000 4 C 2.848576 2.496931 1.459389 0.000000 5 C 2.429441 2.822782 2.503372 1.458714 0.000000 6 C 1.448003 2.437283 2.862137 2.457018 1.354172 7 H 1.090162 2.136950 3.458443 3.937767 3.391929 8 H 2.134633 1.089255 2.183229 3.470644 3.911974 9 H 3.432849 3.913272 3.476077 2.182161 1.090639 10 H 2.180727 3.397262 3.948814 3.456653 2.138340 11 O 4.783077 4.138635 2.972092 2.603071 3.613299 12 S 4.804230 3.879717 2.889971 3.232729 4.359595 13 O 6.000234 4.913194 3.925153 4.445077 5.693959 14 C 4.214586 3.760842 2.462254 1.370531 2.456642 15 H 4.860720 4.631895 3.451700 2.152199 2.710268 16 H 4.925672 4.220523 2.780412 2.171428 3.457366 17 C 3.695571 2.459899 1.371846 2.471953 3.770188 18 H 4.604042 3.444256 2.163444 2.797083 4.233079 19 H 4.052156 2.705889 2.149563 3.463972 4.644832 6 7 8 9 10 6 C 0.000000 7 H 2.179469 0.000000 8 H 3.437636 2.491512 0.000000 9 H 2.135007 4.304890 5.002402 0.000000 10 H 1.087670 2.463466 4.306829 2.495358 0.000000 11 O 4.562822 5.784932 4.784421 3.949734 5.468203 12 S 5.013862 5.699457 4.208960 4.963911 5.993229 13 O 6.347387 6.850181 5.010135 6.299168 7.357815 14 C 3.693346 5.303404 4.633351 2.660334 4.591045 15 H 4.052861 5.923615 5.576230 2.462787 4.774943 16 H 4.615543 6.008950 4.923550 3.719312 5.570534 17 C 4.228739 4.592825 2.663943 4.641327 5.314678 18 H 4.934648 5.556101 3.700524 4.940010 6.016120 19 H 4.875254 4.770919 2.453193 5.590388 5.935123 11 12 13 14 15 11 O 0.000000 12 S 1.453932 0.000000 13 O 2.598291 1.427868 0.000000 14 C 2.077620 3.102643 4.147096 0.000000 15 H 2.490178 3.796649 4.849601 1.083779 0.000000 16 H 2.207233 2.985974 3.691921 1.083914 1.811192 17 C 2.901099 2.349058 2.942407 2.882361 3.949629 18 H 2.876625 2.521717 2.809549 2.706159 3.734233 19 H 3.730574 2.810903 3.058178 3.962563 5.024624 16 17 18 19 16 H 0.000000 17 C 2.681873 0.000000 18 H 2.111756 1.085074 0.000000 19 H 3.710797 1.082593 1.792950 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.718645 -1.139673 -0.451107 2 6 0 -1.565509 -1.555303 0.124685 3 6 0 -0.584607 -0.606358 0.646383 4 6 0 -0.885429 0.815517 0.513743 5 6 0 -2.130481 1.197333 -0.143454 6 6 0 -3.010560 0.271488 -0.592959 7 1 0 -3.457683 -1.849079 -0.823960 8 1 0 -1.336850 -2.614433 0.236196 9 1 0 -2.327957 2.264826 -0.248126 10 1 0 -3.947554 0.552794 -1.068286 11 8 0 1.459401 1.186518 -0.554015 12 16 0 1.983940 -0.168584 -0.603757 13 8 0 3.254960 -0.651347 -0.167575 14 6 0 0.042762 1.765822 0.850993 15 1 0 -0.066815 2.805303 0.564550 16 1 0 0.867200 1.592889 1.533097 17 6 0 0.631611 -1.044221 1.105787 18 1 0 1.247184 -0.468551 1.789205 19 1 0 0.889694 -2.095412 1.125733 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112715 0.6908536 0.5919397 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3147097290 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\yf2715\Desktop\computational\exercise 3\New folder\exoTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.372778065520E-02 A.U. after 2 cycles NFock= 1 Conv=0.13D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.22D-01 Max=4.70D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.14D-02 Max=7.46D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.85D-02 Max=2.65D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.45D-03 Max=6.23D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.60D-03 Max=1.94D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.96D-04 Max=3.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.57D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.50D-05 Max=4.43D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 59 RMS=1.14D-05 Max=1.01D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.59D-06 Max=2.21D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=5.79D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.03D-07 Max=7.18D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=1.87D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.87D-09 Max=3.48D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 108.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16874 -1.10168 -1.08056 -1.01845 -0.99244 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74767 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61354 -0.59376 -0.56140 -0.54489 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51863 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45781 -0.44366 -0.43622 -0.42761 Alpha occ. eigenvalues -- -0.40142 -0.38040 -0.34388 -0.31284 Alpha virt. eigenvalues -- -0.03883 -0.01312 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15606 Alpha virt. eigenvalues -- 0.16549 0.17958 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22123 0.22268 0.23445 0.27922 0.28863 Alpha virt. eigenvalues -- 0.29452 0.29987 0.33107 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055107 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259788 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795508 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142510 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069792 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221129 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.858726 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.839413 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856675 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.845514 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.638815 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.801854 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.633174 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.089205 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.852237 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.852398 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.543428 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821419 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.823307 Mulliken charges: 1 1 C -0.055107 2 C -0.259788 3 C 0.204492 4 C -0.142510 5 C -0.069792 6 C -0.221129 7 H 0.141274 8 H 0.160587 9 H 0.143325 10 H 0.154486 11 O -0.638815 12 S 1.198146 13 O -0.633174 14 C -0.089205 15 H 0.147763 16 H 0.147602 17 C -0.543428 18 H 0.178581 19 H 0.176693 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086167 2 C -0.099201 3 C 0.204492 4 C -0.142510 5 C 0.073533 6 C -0.066643 11 O -0.638815 12 S 1.198146 13 O -0.633174 14 C 0.206160 17 C -0.188154 APT charges: 1 1 C 0.118567 2 C -0.407781 3 C 0.488851 4 C -0.430039 5 C 0.039136 6 C -0.438944 7 H 0.172900 8 H 0.183924 9 H 0.161261 10 H 0.201002 11 O -0.536312 12 S 1.399848 13 O -0.835870 14 C 0.039247 15 H 0.185749 16 H 0.129433 17 C -0.885543 18 H 0.186822 19 H 0.227731 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.291467 2 C -0.223856 3 C 0.488851 4 C -0.430039 5 C 0.200398 6 C -0.237942 11 O -0.536312 12 S 1.399848 13 O -0.835870 14 C 0.354429 17 C -0.470990 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8207 Y= 0.5582 Z= -0.3801 Tot= 2.9005 N-N= 3.373147097290D+02 E-N=-6.031462193723D+02 KE=-3.430468519854D+01 Exact polarizability: 159.961 -11.125 117.260 17.460 0.061 47.188 Approx polarizability: 127.252 -14.940 106.600 18.817 -1.835 37.925 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -351.4752 -1.6404 -0.7558 -0.3405 0.0734 0.4713 Low frequencies --- 1.3053 66.1057 95.9954 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 69.2660293 37.4163365 41.2792403 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -351.4752 66.1057 95.9954 Red. masses -- 7.2526 7.5111 5.8490 Frc consts -- 0.5279 0.0193 0.0318 IR Inten -- 33.3464 3.0366 0.9182 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.01 -0.11 0.05 0.03 -0.22 -0.02 0.22 2 6 -0.02 -0.02 -0.02 -0.04 0.01 -0.14 -0.18 -0.04 0.12 3 6 0.00 -0.02 0.06 -0.01 -0.03 -0.12 -0.06 -0.05 -0.09 4 6 -0.02 0.06 0.06 -0.01 -0.01 -0.03 -0.02 -0.04 -0.13 5 6 -0.05 0.01 -0.01 -0.10 0.03 0.16 0.01 -0.03 -0.17 6 6 -0.01 0.01 -0.02 -0.16 0.06 0.21 -0.11 -0.02 0.03 7 1 0.00 0.00 -0.03 -0.14 0.08 0.04 -0.34 -0.01 0.43 8 1 0.00 -0.02 -0.03 0.00 0.01 -0.29 -0.24 -0.04 0.21 9 1 -0.05 0.01 -0.02 -0.12 0.04 0.27 0.11 -0.03 -0.33 10 1 0.00 -0.03 -0.05 -0.23 0.09 0.38 -0.11 0.00 0.04 11 8 0.23 -0.06 -0.24 -0.04 -0.11 -0.24 0.18 0.11 0.17 12 16 0.12 0.04 -0.11 0.13 -0.06 0.00 0.13 0.10 0.00 13 8 0.02 -0.05 -0.02 0.12 0.22 0.34 0.09 -0.04 -0.03 14 6 -0.31 0.10 0.29 0.03 -0.04 -0.10 -0.04 -0.05 -0.03 15 1 -0.39 0.14 0.47 0.01 -0.03 -0.07 -0.01 -0.05 -0.02 16 1 0.02 0.04 -0.14 0.12 -0.06 -0.21 -0.12 -0.07 0.06 17 6 -0.20 -0.08 0.27 -0.02 -0.07 -0.13 -0.04 -0.07 -0.15 18 1 0.04 0.06 -0.07 -0.03 -0.11 -0.08 -0.01 -0.09 -0.17 19 1 -0.14 -0.06 0.26 -0.04 -0.07 -0.18 -0.06 -0.07 -0.18 4 5 6 A A A Frequencies -- 107.7650 158.3299 218.2812 Red. masses -- 4.9993 13.1331 5.5488 Frc consts -- 0.0342 0.1940 0.1558 IR Inten -- 3.9420 6.9555 38.8087 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 0.04 -0.05 0.05 -0.08 -0.02 0.01 -0.06 2 6 -0.13 -0.02 0.16 -0.07 0.05 -0.03 -0.03 -0.05 -0.09 3 6 -0.03 -0.08 0.08 -0.10 0.04 0.05 -0.05 -0.10 0.06 4 6 0.06 -0.06 0.06 -0.11 0.03 0.01 0.09 -0.09 -0.07 5 6 0.17 0.01 -0.11 -0.11 0.04 0.02 0.06 -0.03 0.03 6 6 0.14 0.07 -0.16 -0.09 0.05 -0.04 -0.03 0.02 0.10 7 1 -0.11 0.09 0.08 0.00 0.05 -0.16 -0.01 0.05 -0.16 8 1 -0.27 -0.04 0.32 -0.07 0.05 -0.05 -0.03 -0.06 -0.21 9 1 0.29 0.02 -0.22 -0.12 0.04 0.06 0.09 -0.02 0.07 10 1 0.24 0.12 -0.33 -0.08 0.04 -0.04 -0.08 0.08 0.25 11 8 -0.16 -0.04 -0.10 -0.12 -0.22 0.12 0.04 0.13 -0.09 12 16 -0.03 0.01 -0.06 0.11 -0.14 0.18 -0.01 0.13 0.06 13 8 0.03 0.25 0.04 0.47 0.23 -0.49 -0.04 0.00 -0.08 14 6 0.07 -0.10 0.12 -0.07 0.03 -0.05 0.18 -0.11 -0.22 15 1 0.11 -0.09 0.17 -0.04 0.01 -0.13 0.22 -0.13 -0.33 16 1 0.06 -0.16 0.12 -0.11 0.06 0.00 0.12 -0.06 -0.13 17 6 -0.03 -0.14 0.02 -0.11 0.04 0.13 -0.18 -0.13 0.32 18 1 0.06 -0.17 -0.05 -0.17 0.08 0.15 -0.15 -0.08 0.22 19 1 -0.07 -0.15 -0.02 -0.16 0.04 0.20 -0.17 -0.13 0.37 7 8 9 A A A Frequencies -- 239.2774 291.7960 303.9949 Red. masses -- 3.7024 10.5482 10.8903 Frc consts -- 0.1249 0.5292 0.5930 IR Inten -- 8.2805 42.1458 109.5660 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.15 0.03 -0.01 -0.06 -0.01 -0.02 -0.01 2 6 -0.12 0.00 0.18 0.00 0.00 -0.01 -0.04 -0.02 0.05 3 6 -0.09 0.00 0.13 -0.05 0.02 0.06 0.01 -0.03 -0.03 4 6 -0.08 -0.01 0.12 -0.01 0.02 -0.06 0.04 -0.01 0.02 5 6 -0.12 -0.01 0.19 -0.03 0.00 -0.01 -0.01 -0.03 0.07 6 6 0.03 -0.01 -0.12 -0.05 -0.02 0.06 0.04 -0.02 -0.04 7 1 0.13 -0.01 -0.33 0.10 -0.02 -0.19 -0.02 -0.02 0.00 8 1 -0.22 0.00 0.38 0.04 0.00 -0.05 -0.10 -0.03 0.16 9 1 -0.24 -0.01 0.42 -0.07 0.00 0.03 -0.05 -0.03 0.16 10 1 0.10 0.00 -0.25 -0.12 -0.03 0.18 0.08 0.00 -0.11 11 8 0.05 0.03 -0.01 0.26 0.00 0.39 0.47 0.19 -0.20 12 16 0.08 0.04 -0.04 -0.08 -0.16 -0.30 -0.25 -0.13 0.20 13 8 0.02 -0.06 0.02 0.00 0.31 0.11 0.01 0.22 -0.09 14 6 0.03 -0.02 -0.14 0.07 -0.05 -0.06 -0.05 0.07 -0.01 15 1 0.06 -0.05 -0.28 0.23 -0.06 -0.18 -0.19 0.07 0.04 16 1 0.06 0.05 -0.14 -0.05 -0.10 0.09 0.14 0.14 -0.24 17 6 0.00 0.00 -0.08 -0.09 0.06 0.19 0.05 -0.12 -0.18 18 1 0.06 -0.04 -0.11 -0.02 0.23 -0.03 0.02 -0.30 0.02 19 1 0.00 0.00 -0.16 -0.11 0.08 0.43 -0.03 -0.15 -0.34 10 11 12 A A A Frequencies -- 348.0420 419.6474 436.5493 Red. masses -- 2.7377 2.6536 2.5806 Frc consts -- 0.1954 0.2753 0.2898 IR Inten -- 15.5996 4.4515 8.3255 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.01 0.07 -0.09 -0.06 -0.08 -0.05 0.15 2 6 0.03 0.03 0.00 0.03 0.04 0.07 0.08 0.02 -0.13 3 6 0.05 0.01 0.04 -0.06 0.15 0.03 -0.03 0.07 -0.01 4 6 0.06 0.02 0.02 0.00 0.15 -0.06 -0.08 0.07 0.15 5 6 0.04 -0.01 0.00 -0.04 0.01 -0.08 -0.06 -0.01 0.05 6 6 0.02 0.01 0.03 -0.03 -0.10 0.08 0.07 -0.05 -0.12 7 1 0.04 0.00 0.00 0.20 -0.14 -0.22 -0.21 -0.07 0.48 8 1 0.04 0.03 -0.03 0.12 0.06 0.14 0.23 0.04 -0.29 9 1 0.05 -0.01 -0.03 -0.13 -0.02 -0.16 -0.08 -0.02 -0.02 10 1 0.01 0.01 0.05 -0.14 -0.16 0.24 0.24 -0.07 -0.47 11 8 -0.05 -0.04 0.09 -0.01 0.00 -0.03 0.02 0.01 0.00 12 16 0.00 0.01 -0.02 0.00 0.01 0.01 0.01 0.00 -0.01 13 8 -0.01 0.01 0.01 0.00 0.00 -0.01 0.00 0.01 0.00 14 6 -0.10 0.21 -0.11 0.13 -0.01 0.09 0.09 -0.01 -0.03 15 1 -0.29 0.14 -0.30 0.36 0.04 0.22 0.20 -0.02 -0.09 16 1 -0.06 0.48 -0.10 0.04 -0.28 0.13 0.11 -0.08 -0.06 17 6 -0.03 -0.24 -0.01 -0.11 -0.08 -0.06 -0.08 -0.03 0.02 18 1 0.14 -0.46 0.00 0.06 -0.31 -0.04 -0.08 -0.15 0.11 19 1 -0.21 -0.29 -0.20 -0.34 -0.14 -0.22 -0.13 -0.04 -0.13 13 14 15 A A A Frequencies -- 448.2567 489.3904 558.2133 Red. masses -- 2.8237 4.8020 6.7801 Frc consts -- 0.3343 0.6776 1.2448 IR Inten -- 7.6031 0.5127 1.3801 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 0.12 0.16 0.08 -0.25 -0.04 -0.13 2 6 0.02 0.02 -0.06 0.13 0.14 0.06 -0.12 0.33 -0.05 3 6 -0.09 -0.02 0.22 0.18 0.02 0.08 0.15 0.05 0.05 4 6 -0.10 -0.03 0.19 -0.15 -0.07 -0.10 0.16 0.02 0.06 5 6 0.07 -0.02 -0.14 -0.18 0.06 -0.07 0.03 -0.35 0.02 6 6 -0.07 0.01 0.08 -0.17 0.08 -0.11 -0.24 -0.08 -0.12 7 1 0.11 0.02 -0.24 0.18 0.03 0.17 -0.10 -0.22 -0.05 8 1 0.16 0.01 -0.39 0.03 0.11 0.03 -0.13 0.31 0.00 9 1 0.30 -0.01 -0.52 -0.11 0.08 0.03 0.01 -0.33 0.05 10 1 -0.08 0.03 0.12 -0.18 -0.08 -0.14 -0.18 0.17 -0.07 11 8 0.04 0.02 -0.04 0.02 0.02 -0.01 0.00 0.01 -0.01 12 16 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 13 8 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 14 6 -0.03 -0.03 -0.02 -0.07 -0.20 -0.04 0.12 0.08 0.09 15 1 0.05 -0.09 -0.29 0.11 -0.16 0.07 0.07 0.09 0.12 16 1 -0.07 0.08 0.05 -0.15 -0.41 0.00 0.14 0.10 0.08 17 6 0.05 0.04 -0.07 0.14 -0.15 0.09 0.15 0.00 0.09 18 1 0.05 -0.02 -0.01 0.28 -0.36 0.13 0.15 -0.01 0.10 19 1 0.14 0.05 -0.26 -0.03 -0.20 -0.05 0.13 0.00 0.11 16 17 18 A A A Frequencies -- 707.5194 712.6718 747.4889 Red. masses -- 1.4173 1.7334 1.1258 Frc consts -- 0.4180 0.5187 0.3706 IR Inten -- 21.3762 0.6783 7.5472 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.02 -0.03 0.00 0.05 0.00 0.00 0.01 2 6 -0.01 0.00 0.03 0.00 -0.01 0.00 0.00 0.01 0.01 3 6 0.05 0.01 -0.09 -0.07 -0.01 0.16 0.03 0.00 -0.05 4 6 -0.05 0.01 0.11 0.07 0.00 -0.14 -0.02 0.01 0.05 5 6 -0.01 0.00 -0.02 -0.02 0.00 0.03 -0.01 0.00 0.01 6 6 -0.03 0.00 0.04 0.01 0.00 -0.03 -0.01 0.00 0.01 7 1 0.08 -0.01 -0.14 0.06 0.01 -0.12 0.05 0.00 -0.09 8 1 -0.05 0.01 0.12 0.23 -0.01 -0.49 0.04 0.01 -0.08 9 1 0.17 0.00 -0.37 -0.04 0.00 0.09 0.05 0.00 -0.10 10 1 0.03 -0.01 -0.08 0.10 0.00 -0.21 0.05 -0.01 -0.10 11 8 -0.01 0.00 0.03 -0.01 -0.01 0.02 0.00 0.01 -0.01 12 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.03 -0.02 -0.07 0.01 0.01 -0.02 0.00 0.00 0.01 15 1 -0.31 0.08 0.43 -0.23 0.11 0.45 0.15 -0.05 -0.24 16 1 0.41 -0.08 -0.52 0.20 -0.09 -0.27 -0.13 0.04 0.18 17 6 -0.01 -0.01 0.01 0.02 0.01 -0.05 0.00 -0.04 -0.04 18 1 -0.02 0.03 -0.01 0.23 0.07 -0.29 0.29 0.19 -0.47 19 1 -0.05 -0.02 0.14 -0.10 -0.02 0.15 -0.28 -0.09 0.62 19 20 21 A A A Frequencies -- 813.7916 822.3759 855.4627 Red. masses -- 1.2854 5.2319 2.8851 Frc consts -- 0.5015 2.0847 1.2440 IR Inten -- 51.7233 5.3801 28.5685 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.03 -0.21 -0.22 -0.12 0.04 0.04 0.02 2 6 -0.04 0.01 0.05 -0.09 0.19 -0.07 0.06 0.14 0.04 3 6 0.03 0.00 -0.05 0.09 0.04 0.07 -0.07 0.11 -0.04 4 6 0.01 0.00 -0.05 -0.11 -0.02 -0.04 -0.01 -0.13 -0.02 5 6 -0.03 0.02 0.06 0.03 0.22 -0.01 0.11 -0.10 0.05 6 6 0.00 -0.01 0.07 0.29 -0.09 0.12 0.05 -0.01 0.02 7 1 0.21 0.00 -0.47 -0.33 -0.12 0.01 0.12 -0.05 0.04 8 1 0.11 0.01 -0.21 0.00 0.21 0.10 0.17 0.16 0.04 9 1 0.14 0.01 -0.29 -0.14 0.17 0.01 0.18 -0.08 0.14 10 1 0.30 0.00 -0.53 0.19 0.03 0.31 0.08 0.11 0.05 11 8 0.00 0.01 -0.01 0.00 0.00 0.01 -0.03 0.12 -0.03 12 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.03 13 8 0.01 0.00 0.00 0.00 0.00 0.00 0.07 -0.04 0.02 14 6 -0.02 0.01 0.01 -0.11 -0.10 -0.07 -0.07 -0.12 -0.01 15 1 0.09 -0.01 -0.08 -0.08 -0.06 0.07 -0.50 -0.13 0.03 16 1 -0.15 -0.02 0.17 -0.09 -0.25 -0.12 -0.13 0.14 0.11 17 6 0.01 -0.01 0.03 0.14 -0.01 0.06 -0.11 0.09 -0.04 18 1 -0.15 -0.08 0.24 0.34 -0.16 -0.01 -0.10 -0.18 0.15 19 1 0.11 0.01 -0.15 -0.04 -0.06 0.08 -0.56 -0.04 0.05 22 23 24 A A A Frequencies -- 893.3807 897.8461 945.4776 Red. masses -- 4.4455 1.6019 1.5383 Frc consts -- 2.0905 0.7608 0.8102 IR Inten -- 84.2581 16.4709 6.3015 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.00 0.03 0.00 -0.07 0.03 0.02 -0.01 2 6 -0.06 -0.12 0.03 0.04 -0.04 -0.11 0.02 0.10 0.03 3 6 0.02 -0.05 0.00 -0.04 -0.01 0.08 -0.03 -0.02 0.02 4 6 -0.04 0.06 0.05 0.03 0.00 -0.06 -0.02 0.00 -0.01 5 6 -0.06 0.09 -0.07 -0.04 0.00 0.07 0.03 -0.04 0.05 6 6 -0.01 0.00 -0.07 -0.04 0.00 0.06 0.04 -0.02 0.00 7 1 -0.08 0.06 -0.08 -0.20 0.03 0.33 0.02 -0.06 0.18 8 1 0.03 -0.13 -0.33 -0.31 -0.04 0.53 0.08 0.09 -0.02 9 1 -0.25 0.07 0.09 0.22 0.00 -0.42 0.10 -0.04 -0.12 10 1 -0.21 -0.10 0.26 0.16 0.01 -0.32 0.01 0.03 0.11 11 8 -0.10 0.29 -0.03 -0.02 0.05 -0.01 -0.01 0.02 0.00 12 16 -0.01 -0.09 -0.05 0.00 -0.02 -0.01 0.00 -0.01 0.00 13 8 0.19 -0.09 0.06 0.04 -0.02 0.01 0.01 -0.01 0.00 14 6 0.06 0.11 0.02 0.00 0.03 0.00 -0.06 0.04 -0.06 15 1 -0.05 0.17 0.30 0.03 0.06 0.10 0.23 0.12 0.20 16 1 -0.05 0.10 0.16 -0.08 -0.04 0.08 -0.17 -0.38 0.02 17 6 0.10 -0.07 0.04 0.02 0.01 0.00 -0.05 -0.11 -0.05 18 1 -0.14 -0.12 0.31 0.15 -0.07 -0.06 -0.46 0.40 -0.05 19 1 0.03 -0.09 0.35 -0.10 -0.02 0.02 0.42 0.05 0.18 25 26 27 A A A Frequencies -- 955.6361 962.5817 985.6939 Red. masses -- 1.5445 1.5123 1.6817 Frc consts -- 0.8311 0.8256 0.9627 IR Inten -- 3.0089 1.4709 3.7749 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 -0.03 0.02 0.07 0.07 0.00 -0.14 2 6 0.04 0.08 -0.03 0.03 -0.02 -0.07 -0.05 -0.01 0.09 3 6 -0.03 -0.01 0.03 0.00 0.00 0.01 0.01 0.00 -0.02 4 6 0.03 -0.01 -0.01 -0.03 0.01 0.04 -0.01 0.00 0.02 5 6 -0.03 0.08 -0.07 0.09 -0.04 -0.10 0.04 -0.01 -0.07 6 6 -0.03 -0.02 0.05 -0.02 0.00 0.07 -0.06 0.00 0.12 7 1 0.10 -0.11 -0.01 0.15 0.04 -0.34 -0.30 0.01 0.57 8 1 -0.04 0.08 0.23 -0.20 -0.02 0.32 0.18 -0.01 -0.38 9 1 -0.21 0.06 0.16 -0.23 -0.03 0.55 -0.13 -0.01 0.28 10 1 0.10 -0.15 -0.28 0.18 0.08 -0.28 0.23 0.02 -0.43 11 8 -0.01 0.02 0.00 -0.01 0.02 0.00 0.00 -0.01 0.00 12 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 8 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 14 6 0.06 -0.06 0.07 -0.04 0.04 -0.05 -0.01 0.01 -0.01 15 1 -0.34 -0.14 -0.21 0.20 0.10 0.17 0.04 0.01 0.01 16 1 0.21 0.45 -0.03 -0.08 -0.31 -0.06 -0.01 -0.05 -0.02 17 6 -0.02 -0.08 -0.03 0.00 0.01 0.00 0.01 0.01 0.00 18 1 -0.26 0.27 -0.07 0.07 -0.01 -0.05 -0.01 -0.05 0.07 19 1 0.30 0.04 0.12 -0.04 -0.01 0.00 -0.06 -0.01 0.02 28 29 30 A A A Frequencies -- 1040.5484 1058.0136 1106.3703 Red. masses -- 1.3832 1.2668 1.7929 Frc consts -- 0.8824 0.8355 1.2930 IR Inten -- 122.5346 19.8475 4.0105 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.04 0.16 0.02 2 6 -0.01 0.01 0.02 0.00 0.00 0.00 -0.03 0.06 -0.01 3 6 0.02 0.00 -0.04 0.00 0.00 0.01 -0.01 -0.04 -0.01 4 6 0.00 0.00 0.00 0.01 0.00 -0.04 -0.02 0.03 -0.01 5 6 0.01 -0.01 0.01 0.01 -0.02 0.01 -0.01 -0.06 0.00 6 6 0.00 0.01 0.00 0.01 0.00 0.00 0.10 -0.13 0.05 7 1 0.01 -0.02 0.03 0.00 0.01 0.00 -0.07 0.29 -0.03 8 1 0.07 0.02 -0.07 -0.01 0.00 -0.01 -0.53 -0.07 -0.28 9 1 0.04 -0.01 -0.01 0.03 -0.01 -0.02 -0.49 -0.18 -0.27 10 1 0.01 0.02 0.00 0.01 0.04 0.02 0.04 -0.34 0.02 11 8 -0.03 0.05 0.01 -0.02 0.03 0.02 0.00 0.00 0.00 12 16 -0.03 -0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 13 8 0.07 -0.03 0.02 0.04 -0.02 0.01 -0.01 0.00 0.00 14 6 -0.01 -0.02 0.01 -0.08 0.01 0.09 0.01 -0.01 0.01 15 1 0.06 -0.04 -0.11 0.38 -0.10 -0.47 -0.05 -0.02 -0.02 16 1 0.07 -0.02 -0.10 0.43 -0.16 -0.56 0.02 0.05 0.01 17 6 -0.08 -0.01 0.09 0.02 0.01 -0.03 0.00 0.02 0.01 18 1 0.43 0.20 -0.55 -0.11 -0.06 0.15 0.06 -0.02 -0.02 19 1 0.31 0.08 -0.54 -0.11 -0.02 0.13 -0.05 0.00 -0.05 31 32 33 A A A Frequencies -- 1166.9204 1178.5460 1194.4473 Red. masses -- 1.3700 11.5566 1.0587 Frc consts -- 1.0991 9.4575 0.8900 IR Inten -- 11.9771 266.7420 1.8179 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 2 6 0.01 -0.07 0.00 0.00 0.01 0.00 0.02 0.00 0.01 3 6 0.02 0.08 0.02 -0.01 -0.02 -0.01 -0.01 -0.04 -0.01 4 6 -0.05 0.06 -0.04 0.00 -0.04 -0.01 -0.03 0.03 -0.01 5 6 0.01 -0.07 0.01 0.00 0.04 0.00 0.01 0.01 0.01 6 6 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 7 1 -0.34 0.45 -0.17 0.13 -0.19 0.07 0.36 -0.48 0.18 8 1 0.29 0.02 0.15 -0.11 -0.02 -0.06 -0.24 -0.08 -0.12 9 1 -0.28 -0.13 -0.15 0.18 0.07 0.10 -0.27 -0.05 -0.14 10 1 0.13 0.53 0.07 -0.05 -0.21 -0.02 0.14 0.63 0.08 11 8 0.00 0.01 0.00 -0.11 0.30 0.01 0.00 0.00 0.00 12 16 0.01 -0.01 0.00 0.29 -0.24 0.07 0.00 0.00 0.00 13 8 -0.02 0.01 -0.01 -0.47 0.18 -0.16 0.00 0.00 0.00 14 6 0.00 -0.05 0.01 -0.04 0.05 0.06 0.01 0.00 0.00 15 1 -0.16 -0.07 -0.08 0.18 0.02 -0.14 -0.03 -0.01 -0.01 16 1 0.02 0.05 -0.01 0.19 -0.09 -0.24 0.00 0.04 0.01 17 6 0.01 -0.05 0.00 -0.01 0.00 0.04 0.00 0.01 0.00 18 1 -0.04 0.05 -0.01 0.11 0.12 -0.20 0.03 -0.03 0.01 19 1 0.18 0.01 0.07 -0.03 -0.01 -0.25 -0.02 -0.01 0.00 34 35 36 A A A Frequencies -- 1271.4437 1301.9236 1322.5874 Red. masses -- 1.3234 1.1476 1.2029 Frc consts -- 1.2605 1.1461 1.2398 IR Inten -- 1.0053 27.1066 23.0311 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.00 0.00 -0.04 0.00 0.02 0.02 0.01 2 6 -0.01 0.03 -0.01 0.03 0.02 0.01 0.02 0.04 0.01 3 6 -0.04 -0.10 -0.03 0.05 -0.03 0.02 -0.03 -0.06 -0.02 4 6 0.06 -0.07 0.04 0.03 -0.04 0.02 -0.04 -0.03 -0.02 5 6 0.00 0.03 0.00 -0.03 0.03 -0.02 -0.04 0.00 -0.02 6 6 -0.01 0.02 0.00 -0.01 0.00 -0.01 0.01 -0.06 0.01 7 1 0.05 -0.05 0.03 -0.13 0.15 -0.06 -0.08 0.14 -0.04 8 1 0.60 0.19 0.30 -0.06 -0.01 -0.03 0.07 0.05 0.04 9 1 -0.57 -0.11 -0.29 -0.12 0.00 -0.06 0.21 0.05 0.11 10 1 -0.03 -0.08 -0.02 0.02 0.16 0.01 0.08 0.23 0.04 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 0.03 -0.01 0.00 0.01 -0.01 -0.01 -0.01 -0.01 15 1 0.10 0.04 0.03 0.15 0.04 0.09 0.52 0.14 0.33 16 1 -0.01 -0.08 -0.01 0.01 0.09 0.01 0.12 0.61 -0.01 17 6 -0.01 0.03 0.00 0.03 0.00 0.01 -0.02 0.02 0.00 18 1 0.11 -0.13 0.01 -0.33 0.51 -0.10 0.11 -0.16 0.02 19 1 -0.05 0.01 0.00 -0.57 -0.16 -0.36 0.10 0.04 0.07 37 38 39 A A A Frequencies -- 1359.6738 1382.1770 1448.0974 Red. masses -- 1.9048 1.9546 6.5213 Frc consts -- 2.0748 2.2001 8.0571 IR Inten -- 7.2001 14.5280 16.7572 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.07 -0.02 -0.01 0.14 -0.01 0.00 0.19 0.00 2 6 -0.08 -0.09 -0.04 -0.06 -0.01 -0.03 -0.18 -0.15 -0.09 3 6 0.04 0.09 0.03 -0.04 -0.09 -0.02 0.11 0.35 0.06 4 6 -0.08 0.06 -0.05 -0.07 0.07 -0.03 0.25 -0.28 0.12 5 6 0.10 -0.06 0.05 -0.05 -0.02 -0.03 -0.22 0.06 -0.12 6 6 0.03 0.07 0.01 0.04 -0.14 0.02 0.07 -0.18 0.03 7 1 0.28 -0.36 0.14 0.14 -0.09 0.07 0.29 -0.25 0.14 8 1 0.21 0.01 0.11 0.45 0.13 0.22 0.07 -0.02 0.04 9 1 -0.13 -0.09 -0.06 0.48 0.10 0.25 0.02 0.05 0.02 10 1 -0.08 -0.42 -0.04 0.09 0.15 0.05 0.15 0.39 0.08 11 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.04 -0.07 -0.01 0.06 0.05 0.03 -0.05 0.01 -0.02 15 1 0.27 0.03 0.20 -0.29 -0.03 -0.17 0.22 0.02 0.09 16 1 0.06 0.45 -0.02 0.01 -0.20 0.02 -0.02 -0.12 -0.02 17 6 0.06 -0.04 0.02 0.08 -0.02 0.04 -0.05 -0.02 -0.03 18 1 -0.13 0.23 -0.02 -0.04 0.17 -0.03 -0.06 0.04 0.00 19 1 -0.11 -0.07 -0.09 -0.24 -0.10 -0.15 0.22 0.09 0.10 40 41 42 A A A Frequencies -- 1572.7320 1651.0876 1658.8150 Red. masses -- 8.3361 9.6259 9.8552 Frc consts -- 12.1485 15.4608 15.9777 IR Inten -- 140.3343 98.4454 18.0542 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.04 0.05 -0.05 0.00 -0.02 0.35 -0.24 0.17 2 6 -0.17 0.03 -0.08 -0.03 -0.02 -0.01 -0.32 0.13 -0.16 3 6 0.31 -0.25 0.13 0.44 -0.10 0.19 -0.21 0.05 -0.09 4 6 0.24 0.39 0.09 -0.37 -0.26 -0.15 -0.06 -0.09 -0.02 5 6 -0.15 -0.09 -0.07 -0.04 -0.08 -0.02 -0.25 -0.26 -0.13 6 6 0.07 0.07 0.03 0.10 0.12 0.05 0.20 0.37 0.10 7 1 0.09 -0.02 0.04 0.05 -0.10 0.02 0.19 0.03 0.10 8 1 0.21 0.11 0.09 0.11 0.02 0.05 -0.09 0.16 -0.03 9 1 0.22 0.01 0.10 -0.07 -0.08 -0.02 -0.01 -0.18 0.00 10 1 0.07 0.08 0.03 0.06 -0.09 0.03 0.17 0.10 0.09 11 8 -0.04 0.05 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 12 16 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 14 6 -0.15 -0.25 -0.11 0.25 0.26 0.11 0.08 0.08 0.03 15 1 -0.07 -0.18 0.02 -0.08 0.16 -0.08 0.00 0.05 -0.02 16 1 -0.22 0.06 0.05 0.19 -0.07 0.08 0.06 -0.02 0.03 17 6 -0.20 0.14 -0.14 -0.32 0.12 -0.15 0.18 -0.06 0.08 18 1 -0.15 -0.18 0.13 -0.15 -0.14 -0.05 0.10 0.07 0.04 19 1 -0.14 0.10 0.06 0.00 0.18 0.04 0.00 -0.09 -0.03 43 44 45 A A A Frequencies -- 1734.2743 2707.7580 2709.9268 Red. masses -- 9.6141 1.0962 1.0939 Frc consts -- 17.0371 4.7355 4.7331 IR Inten -- 48.6710 34.7860 63.6404 Atom AN X Y Z X Y Z X Y Z 1 6 0.36 -0.14 0.18 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.39 0.07 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.10 0.02 0.05 0.00 0.00 0.00 0.00 0.01 0.00 4 6 -0.10 -0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 0.25 0.17 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.28 -0.28 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 0.27 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 8 1 0.04 0.18 0.02 0.00 -0.01 0.00 -0.01 0.05 -0.01 9 1 -0.11 0.14 -0.05 0.01 -0.05 0.00 0.00 0.00 0.00 10 1 -0.09 0.25 -0.04 -0.01 0.00 -0.01 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.01 0.02 0.01 0.05 -0.05 0.05 0.01 -0.01 0.01 15 1 -0.01 0.02 0.00 -0.03 0.59 -0.14 0.00 0.09 -0.02 16 1 0.01 0.01 -0.01 -0.59 0.08 -0.49 -0.08 0.01 -0.07 17 6 -0.02 0.01 -0.01 0.00 -0.01 -0.01 0.03 0.07 0.04 18 1 -0.02 0.01 0.01 0.07 0.06 0.07 -0.49 -0.40 -0.53 19 1 0.00 0.02 0.00 -0.02 0.08 0.00 0.16 -0.52 0.03 46 47 48 A A A Frequencies -- 2743.8962 2746.8356 2756.4940 Red. masses -- 1.0704 1.0698 1.0720 Frc consts -- 4.7482 4.7557 4.7993 IR Inten -- 62.5782 50.2011 71.8404 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.01 -0.04 -0.03 -0.02 -0.02 -0.02 -0.01 2 6 0.01 -0.02 0.00 -0.01 0.02 0.00 0.01 -0.06 0.01 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 -0.05 0.00 0.01 -0.05 0.00 0.00 -0.01 0.00 6 6 -0.02 0.01 -0.01 -0.01 -0.01 0.00 0.03 -0.01 0.02 7 1 -0.35 -0.33 -0.17 0.45 0.43 0.23 0.25 0.23 0.12 8 1 -0.08 0.34 -0.04 0.08 -0.35 0.04 -0.17 0.75 -0.08 9 1 -0.12 0.67 -0.06 -0.11 0.62 -0.06 -0.02 0.11 -0.01 10 1 0.32 -0.09 0.16 0.06 -0.02 0.03 -0.40 0.12 -0.20 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 15 1 0.00 0.01 0.00 0.00 -0.03 0.01 0.01 -0.08 0.02 16 1 -0.04 0.01 -0.03 -0.04 0.01 -0.04 -0.05 0.01 -0.04 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 18 1 0.02 0.01 0.02 -0.02 -0.01 -0.02 0.06 0.06 0.07 19 1 -0.01 0.02 0.00 0.00 0.00 0.00 0.02 -0.10 0.00 49 50 51 A A A Frequencies -- 2761.2248 2765.5633 2776.0046 Red. masses -- 1.0566 1.0746 1.0549 Frc consts -- 4.7463 4.8425 4.7895 IR Inten -- 225.1705 209.4703 111.9620 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 -0.02 -0.01 -0.01 0.01 0.01 0.00 2 6 0.00 0.01 0.00 0.01 -0.02 0.00 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 -0.01 0.00 6 6 0.01 0.00 0.01 -0.05 0.01 -0.03 0.01 0.00 0.00 7 1 -0.13 -0.13 -0.07 0.22 0.21 0.11 -0.08 -0.08 -0.04 8 1 0.04 -0.19 0.02 -0.05 0.25 -0.03 0.04 -0.17 0.02 9 1 -0.01 0.04 0.00 0.05 -0.30 0.03 -0.01 0.08 -0.01 10 1 -0.18 0.05 -0.09 0.65 -0.19 0.33 -0.11 0.03 -0.05 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.03 0.05 0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 15 1 0.07 -0.69 0.19 0.02 -0.21 0.06 -0.02 0.17 -0.05 16 1 -0.44 0.10 -0.37 -0.13 0.03 -0.11 0.10 -0.02 0.09 17 6 0.00 0.01 0.00 -0.01 0.01 -0.01 -0.04 0.04 -0.03 18 1 0.03 0.03 0.04 0.09 0.09 0.10 0.29 0.28 0.33 19 1 0.03 -0.11 0.00 0.06 -0.23 0.00 0.19 -0.76 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 16 and mass 31.97207 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.313552612.335203048.86001 X 0.99981 0.00228 0.01922 Y -0.00237 0.99999 0.00493 Z -0.01921 -0.00498 0.99980 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09653 0.03316 0.02841 Rotational constants (GHZ): 2.01127 0.69085 0.59194 1 imaginary frequencies ignored. Zero-point vibrational energy 346300.6 (Joules/Mol) 82.76782 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.11 138.12 155.05 227.80 314.06 (Kelvin) 344.27 419.83 437.38 500.75 603.78 628.10 644.94 704.12 803.14 1017.96 1025.37 1075.47 1170.86 1183.21 1230.82 1285.37 1291.80 1360.33 1374.95 1384.94 1418.19 1497.12 1522.24 1591.82 1678.94 1695.66 1718.54 1829.32 1873.18 1902.91 1956.26 1988.64 2083.49 2262.81 2375.54 2386.66 2495.23 3895.85 3898.98 3947.85 3952.08 3965.98 3972.78 3979.02 3994.05 Zero-point correction= 0.131899 (Hartree/Particle) Thermal correction to Energy= 0.142126 Thermal correction to Enthalpy= 0.143070 Thermal correction to Gibbs Free Energy= 0.095805 Sum of electronic and zero-point Energies= 0.128171 Sum of electronic and thermal Energies= 0.138398 Sum of electronic and thermal Enthalpies= 0.139343 Sum of electronic and thermal Free Energies= 0.092077 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.186 38.223 99.479 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.348 Vibrational 87.408 32.262 27.867 Vibration 1 0.598 1.970 4.266 Vibration 2 0.603 1.952 3.534 Vibration 3 0.606 1.943 3.309 Vibration 4 0.621 1.893 2.570 Vibration 5 0.646 1.813 1.973 Vibration 6 0.657 1.780 1.808 Vibration 7 0.687 1.689 1.464 Vibration 8 0.695 1.666 1.395 Vibration 9 0.726 1.579 1.175 Vibration 10 0.782 1.428 0.893 Vibration 11 0.797 1.391 0.838 Vibration 12 0.807 1.365 0.801 Vibration 13 0.845 1.274 0.685 Vibration 14 0.914 1.122 0.527 Q Log10(Q) Ln(Q) Total Bot 0.857148D-44 -44.066944 -101.467889 Total V=0 0.400144D+17 16.602216 38.228016 Vib (Bot) 0.104626D-57 -57.980360 -133.504713 Vib (Bot) 1 0.312150D+01 0.494363 1.138313 Vib (Bot) 2 0.213951D+01 0.330315 0.760579 Vib (Bot) 3 0.190143D+01 0.279081 0.642609 Vib (Bot) 4 0.127752D+01 0.106366 0.244917 Vib (Bot) 5 0.906838D+00 -0.042470 -0.097791 Vib (Bot) 6 0.819740D+00 -0.086324 -0.198768 Vib (Bot) 7 0.654723D+00 -0.183942 -0.423542 Vib (Bot) 8 0.624178D+00 -0.204691 -0.471319 Vib (Bot) 9 0.530780D+00 -0.275086 -0.633409 Vib (Bot) 10 0.418534D+00 -0.378269 -0.870997 Vib (Bot) 11 0.397080D+00 -0.401122 -0.923618 Vib (Bot) 12 0.383106D+00 -0.416681 -0.959445 Vib (Bot) 13 0.338981D+00 -0.469824 -1.081811 Vib (Bot) 14 0.278913D+00 -0.554532 -1.276856 Vib (V=0) 0.488428D+03 2.688801 6.191192 Vib (V=0) 1 0.366129D+01 0.563634 1.297815 Vib (V=0) 2 0.269716D+01 0.430907 0.992200 Vib (V=0) 3 0.246608D+01 0.392006 0.902628 Vib (V=0) 4 0.187188D+01 0.272277 0.626942 Vib (V=0) 5 0.153555D+01 0.186263 0.428886 Vib (V=0) 6 0.146019D+01 0.164411 0.378570 Vib (V=0) 7 0.132381D+01 0.121826 0.280514 Vib (V=0) 8 0.129975D+01 0.113860 0.262171 Vib (V=0) 9 0.122920D+01 0.089621 0.206360 Vib (V=0) 10 0.115205D+01 0.061472 0.141544 Vib (V=0) 11 0.113849D+01 0.056330 0.129705 Vib (V=0) 12 0.112990D+01 0.053039 0.122126 Vib (V=0) 13 0.110408D+01 0.042999 0.099009 Vib (V=0) 14 0.107253D+01 0.030410 0.070022 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.956977D+06 5.980902 13.771535 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000014 -0.000000955 -0.000000246 2 6 -0.000000205 -0.000000304 -0.000000127 3 6 0.000004234 -0.000002008 0.000001750 4 6 0.000000927 0.000002734 0.000003795 5 6 -0.000000697 0.000000099 -0.000001304 6 6 0.000000133 0.000001369 0.000000110 7 1 0.000000069 0.000000062 0.000000109 8 1 -0.000000151 -0.000000153 0.000000121 9 1 -0.000000057 -0.000000168 0.000000173 10 1 0.000000065 -0.000000044 0.000000139 11 8 0.000000466 -0.000001672 -0.000000395 12 16 0.000001614 0.000003913 -0.000004208 13 8 -0.000000248 -0.000000224 0.000001163 14 6 -0.000001442 -0.000002433 -0.000003100 15 1 0.000001022 0.000000222 -0.000000382 16 1 -0.000000956 -0.000000368 0.000001322 17 6 -0.000004362 0.000000664 0.000001072 18 1 -0.000000481 -0.000000555 0.000000288 19 1 0.000000055 -0.000000180 -0.000000280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004362 RMS 0.000001547 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009800 RMS 0.000002042 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04655 0.00552 0.00701 0.00865 0.01086 Eigenvalues --- 0.01497 0.01726 0.01966 0.02277 0.02299 Eigenvalues --- 0.02521 0.02690 0.02820 0.03043 0.03253 Eigenvalues --- 0.03491 0.06192 0.07603 0.07985 0.08864 Eigenvalues --- 0.09862 0.10364 0.10809 0.10943 0.11154 Eigenvalues --- 0.11249 0.13814 0.14800 0.14982 0.16397 Eigenvalues --- 0.19369 0.22337 0.25542 0.26235 0.26445 Eigenvalues --- 0.26658 0.27211 0.27429 0.27738 0.28039 Eigenvalues --- 0.30882 0.40265 0.41083 0.43441 0.45177 Eigenvalues --- 0.49210 0.62200 0.64062 0.67295 0.70976 Eigenvalues --- 0.92287 Eigenvalue 1 is -4.66D-02 should be greater than 0.000000 Eigenvector: R14 D19 D27 D17 D30 1 -0.69499 0.31198 -0.28438 0.25507 -0.24062 R15 R13 A21 R7 R9 1 -0.16526 0.16027 -0.14718 0.12456 0.11184 Angle between quadratic step and forces= 61.94 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00005306 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55917 0.00000 0.00000 -0.00001 -0.00001 2.55916 R2 2.73633 0.00000 0.00000 0.00001 0.00001 2.73634 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76109 0.00000 0.00000 0.00002 0.00002 2.76111 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75785 0.00000 0.00000 0.00003 0.00003 2.75787 R7 2.59241 0.00000 0.00000 -0.00004 -0.00004 2.59237 R8 2.75657 0.00000 0.00000 0.00001 0.00001 2.75658 R9 2.58993 0.00000 0.00000 -0.00002 -0.00002 2.58990 R10 2.55901 0.00000 0.00000 -0.00001 -0.00001 2.55901 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.74753 0.00000 0.00000 -0.00004 -0.00004 2.74749 R14 3.92613 0.00000 0.00000 0.00004 0.00004 3.92618 R15 4.17107 0.00000 0.00000 0.00009 0.00009 4.17115 R16 2.69828 0.00000 0.00000 -0.00001 -0.00001 2.69827 R17 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R18 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R19 2.05049 0.00000 0.00000 -0.00001 -0.00001 2.05048 R20 2.04580 0.00000 0.00000 0.00000 0.00000 2.04580 A1 2.10878 0.00000 0.00000 0.00000 0.00000 2.10879 A2 2.12109 0.00000 0.00000 0.00000 0.00000 2.12110 A3 2.05331 0.00000 0.00000 0.00000 0.00000 2.05330 A4 2.12248 0.00000 0.00000 0.00001 0.00001 2.12249 A5 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A6 2.04207 0.00000 0.00000 -0.00001 -0.00001 2.04207 A7 2.05098 0.00000 0.00000 -0.00001 -0.00001 2.05097 A8 2.10303 0.00000 0.00000 0.00000 0.00000 2.10302 A9 2.12252 0.00000 0.00000 0.00001 0.00001 2.12253 A10 2.06225 0.00000 0.00000 0.00000 0.00000 2.06224 A11 2.11017 0.00000 0.00000 0.00000 0.00000 2.11017 A12 2.10299 0.00000 0.00000 0.00000 0.00000 2.10299 A13 2.12387 0.00000 0.00000 0.00000 0.00000 2.12387 A14 2.04202 0.00000 0.00000 -0.00001 -0.00001 2.04201 A15 2.11725 0.00000 0.00000 0.00000 0.00000 2.11725 A16 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A17 2.05843 0.00000 0.00000 0.00000 0.00000 2.05842 A18 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A19 2.12823 0.00001 0.00000 0.00001 0.00001 2.12824 A20 1.87626 0.00000 0.00000 0.00000 0.00000 1.87626 A21 2.24697 0.00000 0.00000 0.00003 0.00003 2.24700 A22 1.67302 0.00001 0.00000 0.00005 0.00005 1.67306 A23 2.13120 0.00000 0.00000 0.00002 0.00002 2.13122 A24 2.16440 0.00000 0.00000 -0.00002 -0.00002 2.16438 A25 1.72910 -0.00001 0.00000 -0.00007 -0.00007 1.72902 A26 1.97822 0.00000 0.00000 0.00000 0.00000 1.97822 A27 2.14663 0.00000 0.00000 0.00002 0.00002 2.14666 A28 2.12638 0.00000 0.00000 0.00001 0.00001 2.12639 A29 1.94798 0.00000 0.00000 0.00000 0.00000 1.94798 D1 0.02013 0.00000 0.00000 -0.00001 -0.00001 0.02012 D2 3.14134 0.00000 0.00000 -0.00001 -0.00001 3.14133 D3 -3.12234 0.00000 0.00000 0.00000 0.00000 -3.12234 D4 -0.00113 0.00000 0.00000 -0.00001 -0.00001 -0.00113 D5 -0.00484 0.00000 0.00000 0.00000 0.00000 -0.00484 D6 3.13481 0.00000 0.00000 0.00000 0.00000 3.13481 D7 3.13759 0.00000 0.00000 -0.00001 -0.00001 3.13759 D8 -0.00594 0.00000 0.00000 0.00000 0.00000 -0.00595 D9 -0.01006 0.00000 0.00000 0.00001 0.00001 -0.01004 D10 -3.02985 0.00000 0.00000 0.00000 0.00000 -3.02984 D11 -3.13212 0.00000 0.00000 0.00002 0.00002 -3.13210 D12 0.13127 0.00000 0.00000 0.00001 0.00001 0.13128 D13 -0.01405 0.00000 0.00000 -0.00001 -0.00001 -0.01407 D14 -3.02251 0.00000 0.00000 0.00002 0.00002 -3.02249 D15 3.00429 0.00000 0.00000 -0.00001 -0.00001 3.00428 D16 -0.00417 0.00000 0.00000 0.00002 0.00002 -0.00414 D17 -2.77225 0.00000 0.00000 -0.00006 -0.00006 -2.77231 D18 -0.03362 0.00000 0.00000 0.00006 0.00006 -0.03356 D19 0.49623 0.00000 0.00000 -0.00007 -0.00007 0.49615 D20 -3.04834 0.00000 0.00000 0.00005 0.00005 -3.04828 D21 0.02952 0.00000 0.00000 0.00001 0.00001 0.02953 D22 -3.12322 0.00000 0.00000 0.00000 0.00000 -3.12322 D23 3.03855 0.00000 0.00000 -0.00002 -0.00002 3.03852 D24 -0.11420 0.00000 0.00000 -0.00003 -0.00003 -0.11423 D25 1.07887 0.00001 0.00000 0.00003 0.00003 1.07890 D26 2.90384 0.00000 0.00000 -0.00002 -0.00002 2.90382 D27 -0.39419 0.00000 0.00000 -0.00003 -0.00003 -0.39422 D28 -1.92649 0.00000 0.00000 0.00006 0.00006 -1.92643 D29 -0.10152 0.00000 0.00000 0.00001 0.00001 -0.10151 D30 2.88364 0.00000 0.00000 0.00000 0.00000 2.88364 D31 -0.02042 0.00000 0.00000 0.00000 0.00000 -0.02042 D32 3.12319 0.00000 0.00000 0.00000 0.00000 3.12319 D33 3.13280 0.00000 0.00000 0.00001 0.00001 3.13280 D34 -0.00677 0.00000 0.00000 0.00000 0.00000 -0.00677 D35 -1.82053 0.00000 0.00000 0.00012 0.00012 -1.82042 D36 -1.33195 0.00000 0.00000 0.00010 0.00010 -1.33186 D37 -0.98841 0.00000 0.00000 -0.00002 -0.00002 -0.98843 D38 3.13266 0.00000 0.00000 -0.00004 -0.00004 3.13262 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000197 0.001800 YES RMS Displacement 0.000053 0.001200 YES Predicted change in Energy=-1.804190D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4611 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,17) 1.3718 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,14) 1.3705 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0877 -DE/DX = 0.0 ! ! R13 R(11,12) 1.4539 -DE/DX = 0.0 ! ! R14 R(11,14) 2.0776 -DE/DX = 0.0 ! ! R15 R(11,16) 2.2072 -DE/DX = 0.0 ! ! R16 R(12,13) 1.4279 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0838 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0839 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0851 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0826 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8244 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.5297 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.6459 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6094 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.3787 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.0022 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5124 -DE/DX = 0.0 ! ! A8 A(2,3,17) 120.4945 -DE/DX = 0.0 ! ! A9 A(4,3,17) 121.6113 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.158 -DE/DX = 0.0 ! ! A11 A(3,4,14) 120.9036 -DE/DX = 0.0 ! ! A12 A(5,4,14) 120.4922 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6886 -DE/DX = 0.0 ! ! A14 A(4,5,9) 116.999 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.3092 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1831 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.9392 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.8776 -DE/DX = 0.0 ! ! A19 A(12,11,14) 121.9385 -DE/DX = 0.0 ! ! A20 A(12,11,16) 107.502 -DE/DX = 0.0 ! ! A21 A(11,12,13) 128.7417 -DE/DX = 0.0 ! ! A22 A(4,14,11) 95.8567 -DE/DX = 0.0 ! ! A23 A(4,14,15) 122.109 -DE/DX = 0.0 ! ! A24 A(4,14,16) 124.0109 -DE/DX = 0.0 ! ! A25 A(11,14,15) 99.0699 -DE/DX = 0.0 ! ! A26 A(15,14,16) 113.3439 -DE/DX = 0.0 ! ! A27 A(3,17,18) 122.9929 -DE/DX = 0.0 ! ! A28 A(3,17,19) 121.8326 -DE/DX = 0.0 ! ! A29 A(18,17,19) 111.6108 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.1534 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.9857 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -178.8968 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0645 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.2774 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.6112 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.7709 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.3405 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.5763 -DE/DX = 0.0 ! ! D10 D(1,2,3,17) -173.5974 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -179.4575 -DE/DX = 0.0 ! ! D12 D(8,2,3,17) 7.5215 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8052 -DE/DX = 0.0 ! ! D14 D(2,3,4,14) -173.1771 -DE/DX = 0.0 ! ! D15 D(17,3,4,5) 172.1331 -DE/DX = 0.0 ! ! D16 D(17,3,4,14) -0.2388 -DE/DX = 0.0 ! ! D17 D(2,3,17,18) -158.8381 -DE/DX = 0.0 ! ! D18 D(2,3,17,19) -1.9264 -DE/DX = 0.0 ! ! D19 D(4,3,17,18) 28.4316 -DE/DX = 0.0 ! ! D20 D(4,3,17,19) -174.6568 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.6913 -DE/DX = 0.0 ! ! D22 D(3,4,5,9) -178.9475 -DE/DX = 0.0 ! ! D23 D(14,4,5,6) 174.0958 -DE/DX = 0.0 ! ! D24 D(14,4,5,9) -6.543 -DE/DX = 0.0 ! ! D25 D(3,4,14,11) 61.8144 -DE/DX = 0.0 ! ! D26 D(3,4,14,15) 166.3778 -DE/DX = 0.0 ! ! D27 D(3,4,14,16) -22.5854 -DE/DX = 0.0 ! ! D28 D(5,4,14,11) -110.3798 -DE/DX = 0.0 ! ! D29 D(5,4,14,15) -5.8164 -DE/DX = 0.0 ! ! D30 D(5,4,14,16) 165.2204 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.1702 -DE/DX = 0.0 ! ! D32 D(4,5,6,10) 178.9458 -DE/DX = 0.0 ! ! D33 D(9,5,6,1) 179.496 -DE/DX = 0.0 ! ! D34 D(9,5,6,10) -0.3881 -DE/DX = 0.0 ! ! D35 D(14,11,12,13) -104.3089 -DE/DX = 0.0 ! ! D36 D(16,11,12,13) -76.3152 -DE/DX = 0.0 ! ! D37 D(12,11,14,4) -56.6317 -DE/DX = 0.0 ! ! D38 D(12,11,14,15) 179.4879 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-137|Freq|RPM6|ZDO|C8H8O2S1|YF2715|15-Dec-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,0.12383901,0.07739938,0.|C,1.27697501,-0.338 23062,0.575792|C,2.25787701,0.61071438,1.09749|C,1.95705501,2.03258938 ,0.96485|C,0.71200301,2.41440538,0.307653|C,-0.16807599,1.48856038,-0. 141852|H,-0.61519899,-0.63200662,-0.372853|H,1.50563401,-1.39736062,0. 687303|H,0.51452701,3.48189838,0.202981|H,-1.10506999,1.76986638,-0.61 7179|O,4.30188501,2.40359038,-0.102908|S,4.82642401,1.04848838,-0.1526 5|O,6.09744401,0.56572538,0.283532|C,2.88524601,2.98289438,1.3021|H,2. 77566901,4.02237538,1.015657|H,3.70968401,2.80996138,1.984204|C,3.4740 9501,0.17285138,1.556894|H,4.08966801,0.74852138,2.240312|H,3.73217801 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IF YOU WANT TIME, YOU MUST MAKE IT. -- CHARLES BIXTON 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 Fri Dec 15 20:25:38 2017.