Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11068. 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 16-Dec-2017 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Xylylene + SO2\Diels A lder 2\exo\ts_pm6_final_exo.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=f ull ---------------------------------------------------------------------- 1/11=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=3,28=1/1; 7//1,2,3,16; 1/11=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; 1/11=1,14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.7662 -1.13855 -0.43289 C 1.61308 -1.5542 0.14292 C 0.63217 -0.60528 0.66463 C 0.93298 0.81661 0.53201 C 2.17801 1.19845 -0.12521 C 3.05809 0.27262 -0.57474 H -0.84215 -2.09434 1.14387 H 3.50525 -1.84794 -0.80575 H 1.38445 -2.61334 0.25444 C -0.58405 -1.04316 1.12399 C 0.00476 1.76689 0.86926 H 2.37547 2.26594 -0.22988 H 3.99507 0.55394 -1.05008 H 0.1143 2.80636 0.58279 O -3.20741 -0.65021 -0.14931 O -1.4118 1.1876 -0.53579 S -1.9364 -0.16748 -0.58555 H -0.81964 1.59393 1.5514 H -1.19966 -0.46752 1.80741 Add virtual bond connecting atoms O16 and C11 Dist= 3.93D+00. Add virtual bond connecting atoms O16 and H18 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(1,8) 1.0902 estimate D2E/DX2 ! ! R4 R(2,3) 1.4611 estimate D2E/DX2 ! ! R5 R(2,9) 1.0893 estimate D2E/DX2 ! ! R6 R(3,4) 1.4594 estimate D2E/DX2 ! ! R7 R(3,10) 1.3718 estimate D2E/DX2 ! ! R8 R(4,5) 1.4587 estimate D2E/DX2 ! ! R9 R(4,11) 1.3705 estimate D2E/DX2 ! ! R10 R(5,6) 1.3542 estimate D2E/DX2 ! ! R11 R(5,12) 1.0906 estimate D2E/DX2 ! ! R12 R(6,13) 1.0877 estimate D2E/DX2 ! ! R13 R(7,10) 1.0826 estimate D2E/DX2 ! ! R14 R(10,19) 1.0851 estimate D2E/DX2 ! ! R15 R(11,14) 1.0838 estimate D2E/DX2 ! ! R16 R(11,16) 2.0776 estimate D2E/DX2 ! ! R17 R(11,18) 1.0839 estimate D2E/DX2 ! ! R18 R(15,17) 1.4279 estimate D2E/DX2 ! ! R19 R(16,17) 1.4539 estimate D2E/DX2 ! ! R20 R(16,18) 2.2073 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.8245 estimate D2E/DX2 ! ! A2 A(2,1,8) 121.5297 estimate D2E/DX2 ! ! A3 A(6,1,8) 117.6458 estimate D2E/DX2 ! ! A4 A(1,2,3) 121.6094 estimate D2E/DX2 ! ! A5 A(1,2,9) 121.3787 estimate D2E/DX2 ! ! A6 A(3,2,9) 117.0022 estimate D2E/DX2 ! ! A7 A(2,3,4) 117.5123 estimate D2E/DX2 ! ! A8 A(2,3,10) 120.4945 estimate D2E/DX2 ! ! A9 A(4,3,10) 121.6113 estimate D2E/DX2 ! ! A10 A(3,4,5) 118.1579 estimate D2E/DX2 ! ! A11 A(3,4,11) 120.9031 estimate D2E/DX2 ! ! A12 A(5,4,11) 120.4925 estimate D2E/DX2 ! ! A13 A(4,5,6) 121.6887 estimate D2E/DX2 ! ! A14 A(4,5,12) 116.9989 estimate D2E/DX2 ! ! A15 A(6,5,12) 121.3092 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.1831 estimate D2E/DX2 ! ! A17 A(1,6,13) 117.9391 estimate D2E/DX2 ! ! A18 A(5,6,13) 121.8777 estimate D2E/DX2 ! ! A19 A(3,10,7) 121.833 estimate D2E/DX2 ! ! A20 A(3,10,19) 122.9938 estimate D2E/DX2 ! ! A21 A(7,10,19) 111.6103 estimate D2E/DX2 ! ! A22 A(4,11,14) 122.1088 estimate D2E/DX2 ! ! A23 A(4,11,16) 95.8565 estimate D2E/DX2 ! ! A24 A(4,11,18) 124.0102 estimate D2E/DX2 ! ! A25 A(14,11,16) 99.0665 estimate D2E/DX2 ! ! A26 A(14,11,18) 113.3447 estimate D2E/DX2 ! ! A27 A(11,16,17) 121.9397 estimate D2E/DX2 ! ! A28 A(17,16,18) 107.5015 estimate D2E/DX2 ! ! A29 A(15,17,16) 128.7418 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -1.1531 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -179.9852 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 178.8969 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.0648 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.2778 estimate D2E/DX2 ! ! D6 D(2,1,6,13) -179.611 estimate D2E/DX2 ! ! D7 D(8,1,6,5) -179.7703 estimate D2E/DX2 ! ! D8 D(8,1,6,13) 0.3409 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.5747 estimate D2E/DX2 ! ! D10 D(1,2,3,10) 173.5943 estimate D2E/DX2 ! ! D11 D(9,2,3,4) 179.4557 estimate D2E/DX2 ! ! D12 D(9,2,3,10) -7.5247 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.8072 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 173.1763 estimate D2E/DX2 ! ! D15 D(10,3,4,5) -172.1296 estimate D2E/DX2 ! ! D16 D(10,3,4,11) 0.2395 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 1.9246 estimate D2E/DX2 ! ! D18 D(2,3,10,19) 158.8387 estimate D2E/DX2 ! ! D19 D(4,3,10,7) 174.6534 estimate D2E/DX2 ! ! D20 D(4,3,10,19) -28.4325 estimate D2E/DX2 ! ! D21 D(3,4,5,6) -1.6927 estimate D2E/DX2 ! ! D22 D(3,4,5,12) 178.9468 estimate D2E/DX2 ! ! D23 D(11,4,5,6) -174.0943 estimate D2E/DX2 ! ! D24 D(11,4,5,12) 6.5451 estimate D2E/DX2 ! ! D25 D(3,4,11,14) -166.3744 estimate D2E/DX2 ! ! D26 D(3,4,11,16) -61.8153 estimate D2E/DX2 ! ! D27 D(3,4,11,18) 22.5896 estimate D2E/DX2 ! ! D28 D(5,4,11,14) 5.8169 estimate D2E/DX2 ! ! D29 D(5,4,11,16) 110.376 estimate D2E/DX2 ! ! D30 D(5,4,11,18) -165.2192 estimate D2E/DX2 ! ! D31 D(4,5,6,1) 1.1703 estimate D2E/DX2 ! ! D32 D(4,5,6,13) -178.9454 estimate D2E/DX2 ! ! D33 D(12,5,6,1) -179.4966 estimate D2E/DX2 ! ! D34 D(12,5,6,13) 0.3877 estimate D2E/DX2 ! ! D35 D(4,11,16,17) 56.6357 estimate D2E/DX2 ! ! D36 D(14,11,16,17) -179.4849 estimate D2E/DX2 ! ! D37 D(11,16,17,15) 104.302 estimate D2E/DX2 ! ! D38 D(18,16,17,15) 76.3099 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 2.766204 -1.138548 -0.432887 2 6 0 1.613085 -1.554201 0.142920 3 6 0 0.632167 -0.605275 0.664630 4 6 0 0.932976 0.816609 0.532014 5 6 0 2.178007 1.198447 -0.125212 6 6 0 3.058092 0.272621 -0.574740 7 1 0 -0.842149 -2.094344 1.143870 8 1 0 3.505252 -1.847938 -0.805750 9 1 0 1.384451 -2.613336 0.254439 10 6 0 -0.584052 -1.043156 1.123990 11 6 0 0.004762 1.766887 0.869261 12 1 0 2.375466 2.265944 -0.229876 13 1 0 3.995072 0.553944 -1.050083 14 1 0 0.114299 2.806364 0.582789 15 8 0 -3.207410 -0.650211 -0.149315 16 8 0 -1.411804 1.187599 -0.535789 17 16 0 -1.936396 -0.167478 -0.585550 18 1 0 -0.819644 1.593932 1.551399 19 1 0 -1.199657 -0.467520 1.807405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354254 0.000000 3 C 2.458259 1.461110 0.000000 4 C 2.848578 2.496935 1.459393 0.000000 5 C 2.429441 2.822783 2.503375 1.458715 0.000000 6 C 1.448005 2.437285 2.862141 2.457020 1.354171 7 H 4.052150 2.705888 2.149559 3.463969 4.644823 8 H 1.090162 2.136949 3.458446 3.937769 3.391928 9 H 2.134633 1.089255 2.183231 3.470648 3.911976 10 C 3.695562 2.459894 1.371838 2.471950 3.770180 11 C 4.214582 3.760838 2.462248 1.370527 2.456643 12 H 3.432849 3.913273 3.476080 2.182161 1.090639 13 H 2.180728 3.397263 3.948817 3.456654 2.138339 14 H 4.860713 4.631886 3.451690 2.152193 2.710268 15 O 6.000246 4.913224 3.925160 4.445061 5.693930 16 O 4.783022 4.138607 2.972073 2.603042 3.613230 17 S 4.804241 3.879753 2.890006 3.232750 4.359584 18 H 4.925662 4.220512 2.780400 2.171417 3.457361 19 H 4.604046 3.444257 2.163444 2.797094 4.233092 6 7 8 9 10 6 C 0.000000 7 H 4.875246 0.000000 8 H 2.179470 4.770915 0.000000 9 H 3.437639 2.453199 2.491512 0.000000 10 C 4.228731 1.082592 4.592818 2.663942 0.000000 11 C 3.693345 3.962546 5.303400 4.633347 2.882348 12 H 2.135005 5.590379 4.304889 5.002404 4.641319 13 H 1.087670 5.935113 2.463465 4.306830 5.314668 14 H 4.052856 5.024594 5.923608 5.576222 3.949607 15 O 6.347371 3.058154 6.850204 5.010196 2.942400 16 O 4.562748 3.730538 5.784877 4.784413 2.901087 17 S 5.013852 2.810886 5.699471 4.209017 2.349079 18 H 4.615535 3.710791 6.008939 4.923540 2.681868 19 H 4.934658 1.792944 5.556105 3.700519 1.085073 11 12 13 14 15 11 C 0.000000 12 H 2.660338 0.000000 13 H 4.591044 2.495357 0.000000 14 H 1.083779 2.462794 4.774941 0.000000 15 O 4.147036 6.299123 7.357793 4.849499 0.000000 16 O 2.077595 3.949661 5.468119 2.490102 2.598290 17 S 3.102634 4.963890 5.993209 3.796591 1.427869 18 H 1.083915 3.719310 5.570527 1.811200 3.691887 19 H 2.706162 4.940025 6.016131 3.734231 2.809484 16 17 18 19 16 O 0.000000 17 S 1.453928 0.000000 18 H 2.207287 2.986009 0.000000 19 H 2.876627 2.521714 2.111761 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 2.718653 -1.139648 -0.451119 2 6 0 1.565534 -1.555301 0.124688 3 6 0 0.584616 -0.606375 0.646398 4 6 0 0.885425 0.815509 0.513782 5 6 0 2.130456 1.197347 -0.143444 6 6 0 3.010541 0.271521 -0.592972 7 1 0 -0.889700 -2.095444 1.125638 8 1 0 3.457701 -1.849038 -0.823982 9 1 0 1.336900 -2.614436 0.236207 10 6 0 -0.631603 -1.044256 1.105758 11 6 0 -0.042789 1.765787 0.851029 12 1 0 2.327915 2.264844 -0.248108 13 1 0 3.947521 0.552844 -1.068315 14 1 0 0.066748 2.805264 0.564557 15 8 0 -3.254961 -0.651311 -0.167547 16 8 0 -1.459355 1.186499 -0.554021 17 16 0 -1.983947 -0.168578 -0.603782 18 1 0 -0.867195 1.592832 1.533167 19 1 0 -1.247208 -0.468620 1.789173 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112757 0.6908542 0.5919431 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 337.3150872900 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) = -0.372778086324E-02 A.U. after 21 cycles NFock= 20 Conv=0.66D-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 -1.08057 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77589 -0.74767 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56140 -0.54489 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51863 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45781 -0.44367 -0.43621 -0.42762 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34388 -0.31284 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15606 Alpha virt. eigenvalues -- 0.16549 0.17959 0.18551 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22123 0.22268 0.23445 0.27922 0.28863 Alpha virt. eigenvalues -- 0.29452 0.29986 0.33107 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16874 -1.10168 -1.08057 -1.01845 -0.99243 1 1 C 1S 0.00815 0.29041 -0.16789 0.37551 -0.14891 2 1PX -0.00532 -0.08267 0.03733 -0.01594 0.09562 3 1PY 0.00230 0.06404 -0.03371 0.06207 0.10133 4 1PZ 0.00229 0.04143 -0.01940 0.00851 -0.04710 5 2 C 1S 0.02044 0.31354 -0.15229 0.15301 -0.36896 6 1PX -0.01011 0.00935 -0.02580 0.16206 0.04616 7 1PY 0.00878 0.11234 -0.04611 0.01499 -0.01341 8 1PZ 0.00328 -0.00477 0.01082 -0.07969 -0.02224 9 3 C 1S 0.06749 0.38694 -0.10601 -0.27092 -0.31981 10 1PX -0.02935 0.04239 -0.05034 0.15111 0.04396 11 1PY 0.00787 0.04434 0.00588 -0.07190 0.19086 12 1PZ -0.00165 -0.03436 0.01765 -0.06425 -0.00617 13 4 C 1S 0.04703 0.38665 -0.09381 -0.29620 0.27745 14 1PX -0.02075 0.01402 -0.05369 0.17128 0.05059 15 1PY -0.01161 -0.05883 0.02784 -0.02852 0.20612 16 1PZ 0.00198 -0.02346 0.01597 -0.07352 -0.03553 17 5 C 1S 0.01234 0.31333 -0.14636 0.12576 0.39193 18 1PX -0.00714 -0.03505 -0.00818 0.14047 -0.02508 19 1PY -0.00487 -0.10196 0.05335 -0.09072 0.00508 20 1PZ 0.00258 0.01688 0.00182 -0.06991 0.01299 21 6 C 1S 0.00692 0.28449 -0.16338 0.35599 0.19453 22 1PX -0.00475 -0.10053 0.04688 -0.03778 -0.05232 23 1PY -0.00079 -0.01982 0.01452 -0.06050 0.13277 24 1PZ 0.00206 0.05062 -0.02434 0.01931 0.02718 25 7 H 1S 0.03373 0.05443 -0.01882 -0.10069 -0.13833 26 8 H 1S 0.00148 0.08376 -0.05254 0.14490 -0.06085 27 9 H 1S 0.00777 0.09560 -0.04690 0.04019 -0.16973 28 10 C 1S 0.09248 0.17711 -0.02937 -0.29953 -0.30794 29 1PX -0.01508 0.09345 -0.01914 -0.07319 -0.10421 30 1PY 0.02790 0.04497 0.00929 -0.06394 0.01430 31 1PZ -0.02721 -0.03525 0.00459 0.01836 0.03989 32 11 C 1S 0.03902 0.20250 0.00420 -0.35196 0.29783 33 1PX -0.00704 0.05692 -0.03669 -0.04905 0.08986 34 1PY -0.02376 -0.08028 0.00043 0.08844 -0.01652 35 1PZ -0.00396 -0.02787 -0.00590 0.00473 -0.03659 36 12 H 1S 0.00348 0.09744 -0.04401 0.02715 0.18068 37 13 H 1S 0.00115 0.08087 -0.05037 0.13529 0.07827 38 14 H 1S 0.00919 0.06775 0.00091 -0.12345 0.14049 39 15 O 1S 0.47652 -0.24404 -0.49700 -0.03437 0.04953 40 1PX 0.23621 -0.07413 -0.13657 -0.01028 0.00386 41 1PY 0.11710 -0.02570 -0.02515 0.01212 0.00986 42 1PZ 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1.06148 25 7 H 1S 0.82331 26 8 H 1S 0.85873 27 9 H 1S 0.83941 28 10 C 1S 1.12853 29 1PX 1.08292 30 1PY 1.17446 31 1PZ 1.15753 32 11 C 1S 1.13749 33 1PX 0.96652 34 1PY 1.06761 35 1PZ 0.91758 36 12 H 1S 0.85668 37 13 H 1S 0.84551 38 14 H 1S 0.85224 39 15 O 1S 1.87490 40 1PX 1.49499 41 1PY 1.62547 42 1PZ 1.63781 43 16 O 1S 1.88482 44 1PX 1.62247 45 1PY 1.50553 46 1PZ 1.62599 47 17 S 1S 1.88047 48 1PX 0.80204 49 1PY 0.82767 50 1PZ 0.81831 51 1D 0 0.07276 52 1D+1 0.05374 53 1D-1 0.04771 54 1D+2 0.09634 55 1D-2 0.20283 56 18 H 1S 0.85240 57 19 H 1S 0.82142 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055109 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 3.795503 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142513 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069791 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 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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.845514 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852235 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.633174 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.638807 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.801857 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852400 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.821418 Mulliken charges: 1 1 C -0.055109 2 C -0.259788 3 C 0.204497 4 C -0.142513 5 C -0.069791 6 C -0.221130 7 H 0.176692 8 H 0.141274 9 H 0.160587 10 C -0.543434 11 C -0.089203 12 H 0.143324 13 H 0.154486 14 H 0.147765 15 O -0.633174 16 O -0.638807 17 S 1.198143 18 H 0.147600 19 H 0.178582 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086165 2 C -0.099201 3 C 0.204497 4 C -0.142513 5 C 0.073533 6 C -0.066644 10 C -0.188160 11 C 0.206161 15 O -0.633174 16 O -0.638807 17 S 1.198143 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8205 Y= 0.5582 Z= -0.3803 Tot= 2.9003 N-N= 3.373150872900D+02 E-N=-6.031469637347D+02 KE=-3.430470317632D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168739 -0.903632 2 O -1.101675 -1.079840 3 O -1.080566 -0.893069 4 O -1.018452 -1.014055 5 O -0.992435 -1.003333 6 O -0.905684 -0.908852 7 O -0.848906 -0.859792 8 O -0.775895 -0.777237 9 O -0.747672 -0.660449 10 O -0.716777 -0.679370 11 O -0.636858 -0.621374 12 O -0.613534 -0.578999 13 O -0.593758 -0.609629 14 O -0.561404 -0.453677 15 O -0.544894 -0.420810 16 O -0.540172 -0.425696 17 O -0.531519 -0.525533 18 O -0.518627 -0.427109 19 O -0.513117 -0.530807 20 O -0.496814 -0.469515 21 O -0.481659 -0.445773 22 O -0.457806 -0.442643 23 O -0.443665 -0.332499 24 O -0.436214 -0.436620 25 O -0.427615 -0.277550 26 O -0.401414 -0.384038 27 O -0.380395 -0.366197 28 O -0.343877 -0.288703 29 O -0.312839 -0.335550 30 V -0.038825 -0.289054 31 V -0.013117 -0.177990 32 V 0.022820 -0.163598 33 V 0.030637 -0.238930 34 V 0.040731 -0.195679 35 V 0.088663 -0.205893 36 V 0.100920 -0.068857 37 V 0.138641 -0.214491 38 V 0.140112 -0.210254 39 V 0.156062 -0.225795 40 V 0.165488 -0.197082 41 V 0.179586 -0.216202 42 V 0.185505 -0.207827 43 V 0.189863 -0.214368 44 V 0.203148 -0.217395 45 V 0.205693 -0.239001 46 V 0.209842 -0.244557 47 V 0.210879 -0.255912 48 V 0.212360 -0.238418 49 V 0.219695 -0.221977 50 V 0.221227 -0.212583 51 V 0.222685 -0.224490 52 V 0.234453 -0.256053 53 V 0.279224 -0.063809 54 V 0.288626 -0.119638 55 V 0.294520 -0.095714 56 V 0.299864 -0.102750 57 V 0.331071 -0.035812 Total kinetic energy from orbitals=-3.430470317632D+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 0.000000895 0.000000660 -0.000000447 2 6 -0.000000454 0.000000261 0.000000840 3 6 0.000003273 0.000001405 -0.000002029 4 6 0.000001906 -0.000004093 -0.000000261 5 6 -0.000000107 0.000001090 0.000000932 6 6 -0.000000071 -0.000001318 0.000000063 7 1 0.000001058 -0.000001262 0.000001131 8 1 -0.000000091 0.000000019 0.000000036 9 1 0.000000017 0.000000161 -0.000000091 10 6 -0.000003888 -0.000002704 0.000001930 11 6 -0.000001065 0.000001130 -0.000002147 12 1 -0.000000113 -0.000000094 -0.000000030 13 1 0.000000063 -0.000000002 -0.000000083 14 1 -0.000000855 0.000001070 0.000001057 15 8 0.000000529 0.000000138 0.000000209 16 8 -0.000000879 0.000002168 -0.000000050 17 16 -0.000000986 0.000000838 -0.000002132 18 1 -0.000000102 0.000000183 -0.000000151 19 1 0.000000870 0.000000351 0.000001226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004093 RMS 0.000001313 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 0.000008711 RMS 0.000002101 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 --- 0.01037 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 0.35340 0.35388 Eigenvalues --- 0.35492 0.35542 0.35683 0.37005 0.38076 Eigenvalues --- 0.50625 0.50875 0.51675 0.53325 0.94207 Eigenvalues --- 1.06541 RFO step: Lambda= 0.00000000D+00 EMin= 1.03749963D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00019489 RMS(Int)= 0.00000001 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 2.76110 0.00000 0.00000 0.00000 0.00000 2.76110 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75785 0.00000 0.00000 0.00001 0.00001 2.75786 R7 2.59240 0.00000 0.00000 0.00001 0.00001 2.59241 R8 2.75657 0.00000 0.00000 0.00000 0.00000 2.75657 R9 2.58992 0.00001 0.00000 0.00001 0.00001 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 2.04580 0.00000 0.00000 0.00000 0.00000 2.04581 R14 2.05049 0.00000 0.00000 0.00000 0.00000 2.05049 R15 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R16 3.92608 0.00000 0.00000 -0.00001 -0.00001 3.92608 R17 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R18 2.69828 0.00000 0.00000 0.00000 0.00000 2.69828 R19 2.74753 0.00000 0.00000 0.00000 0.00000 2.74752 R20 4.17117 0.00000 0.00000 0.00006 0.00006 4.17123 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 2.05097 A8 2.10303 0.00000 0.00000 -0.00001 -0.00001 2.10302 A9 2.12252 0.00000 0.00000 0.00002 0.00002 2.12254 A10 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 A11 2.11016 0.00001 0.00000 0.00003 0.00003 2.11018 A12 2.10299 0.00000 0.00000 -0.00002 -0.00002 2.10298 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 2.11724 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 2.12639 0.00000 0.00000 -0.00001 -0.00001 2.12637 A20 2.14665 0.00000 0.00000 -0.00001 -0.00001 2.14663 A21 1.94797 0.00000 0.00000 0.00000 0.00000 1.94797 A22 2.13120 0.00000 0.00000 0.00001 0.00001 2.13121 A23 1.67301 0.00001 0.00000 0.00004 0.00004 1.67306 A24 2.16439 0.00000 0.00000 -0.00001 -0.00001 2.16438 A25 1.72904 -0.00001 0.00000 -0.00004 -0.00004 1.72900 A26 1.97824 0.00000 0.00000 0.00000 0.00000 1.97824 A27 2.12825 0.00000 0.00000 0.00001 0.00001 2.12826 A28 1.87625 0.00000 0.00000 0.00002 0.00002 1.87628 A29 2.24697 0.00000 0.00000 0.00000 0.00000 2.24697 D1 -0.02012 0.00000 0.00000 0.00002 0.00002 -0.02011 D2 -3.14133 0.00000 0.00000 0.00004 0.00004 -3.14129 D3 3.12234 0.00000 0.00000 -0.00001 -0.00001 3.12233 D4 0.00113 0.00000 0.00000 0.00001 0.00001 0.00114 D5 0.00485 0.00000 0.00000 -0.00002 -0.00002 0.00482 D6 -3.13480 0.00000 0.00000 -0.00003 -0.00003 -3.13483 D7 -3.13758 0.00000 0.00000 0.00000 0.00000 -3.13758 D8 0.00595 0.00000 0.00000 0.00000 0.00000 0.00595 D9 0.01003 0.00000 0.00000 0.00003 0.00003 0.01006 D10 3.02979 0.00000 0.00000 0.00015 0.00015 3.02994 D11 3.13209 0.00000 0.00000 0.00001 0.00001 3.13210 D12 -0.13133 0.00000 0.00000 0.00012 0.00012 -0.13121 D13 0.01409 0.00000 0.00000 -0.00008 -0.00008 0.01401 D14 3.02250 0.00000 0.00000 0.00000 0.00000 3.02249 D15 -3.00423 0.00000 0.00000 -0.00019 -0.00019 -3.00442 D16 0.00418 0.00000 0.00000 -0.00012 -0.00012 0.00406 D17 0.03359 0.00000 0.00000 -0.00001 -0.00001 0.03358 D18 2.77226 0.00000 0.00000 -0.00010 -0.00010 2.77216 D19 3.04828 0.00000 0.00000 0.00011 0.00011 3.04839 D20 -0.49624 0.00000 0.00000 0.00002 0.00002 -0.49622 D21 -0.02954 0.00000 0.00000 0.00007 0.00007 -0.02947 D22 3.12321 0.00000 0.00000 0.00005 0.00005 3.12326 D23 -3.03852 0.00000 0.00000 0.00000 0.00000 -3.03852 D24 0.11423 0.00000 0.00000 -0.00003 -0.00003 0.11421 D25 -2.90378 0.00000 0.00000 -0.00016 -0.00016 -2.90394 D26 -1.07888 -0.00001 0.00000 -0.00018 -0.00018 -1.07906 D27 0.39426 0.00000 0.00000 -0.00011 -0.00011 0.39416 D28 0.10152 0.00000 0.00000 -0.00009 -0.00009 0.10144 D29 1.92642 0.00000 0.00000 -0.00010 -0.00010 1.92632 D30 -2.88362 0.00000 0.00000 -0.00003 -0.00003 -2.88365 D31 0.02043 0.00000 0.00000 -0.00002 -0.00002 0.02040 D32 -3.12319 0.00000 0.00000 -0.00002 -0.00002 -3.12321 D33 -3.13281 0.00000 0.00000 0.00001 0.00001 -3.13280 D34 0.00677 0.00000 0.00000 0.00001 0.00001 0.00677 D35 0.98848 0.00000 0.00000 -0.00004 -0.00004 0.98844 D36 -3.13260 0.00000 0.00000 -0.00003 -0.00003 -3.13263 D37 1.82041 0.00000 0.00000 -0.00001 -0.00001 1.82041 D38 1.33186 0.00000 0.00000 -0.00001 -0.00001 1.33185 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000788 0.001800 YES RMS Displacement 0.000195 0.001200 YES Predicted change in Energy=-2.808595D-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(1,8) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4611 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3718 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3705 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0877 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0826 -DE/DX = 0.0 ! ! R14 R(10,19) 1.0851 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0838 -DE/DX = 0.0 ! ! R16 R(11,16) 2.0776 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0839 -DE/DX = 0.0 ! ! R18 R(15,17) 1.4279 -DE/DX = 0.0 ! ! R19 R(16,17) 1.4539 -DE/DX = 0.0 ! ! R20 R(16,18) 2.2073 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8245 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5297 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6458 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6094 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3787 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0022 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5123 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4945 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.6113 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.1579 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.9031 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4925 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6887 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9989 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3092 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1831 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.9391 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8777 -DE/DX = 0.0 ! ! A19 A(3,10,7) 121.833 -DE/DX = 0.0 ! ! A20 A(3,10,19) 122.9938 -DE/DX = 0.0 ! ! A21 A(7,10,19) 111.6103 -DE/DX = 0.0 ! ! A22 A(4,11,14) 122.1088 -DE/DX = 0.0 ! ! A23 A(4,11,16) 95.8565 -DE/DX = 0.0 ! ! A24 A(4,11,18) 124.0102 -DE/DX = 0.0 ! ! A25 A(14,11,16) 99.0665 -DE/DX = 0.0 ! ! A26 A(14,11,18) 113.3447 -DE/DX = 0.0 ! ! A27 A(11,16,17) 121.9397 -DE/DX = 0.0 ! ! A28 A(17,16,18) 107.5015 -DE/DX = 0.0 ! ! A29 A(15,17,16) 128.7418 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.1531 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.9852 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 178.8969 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0648 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.2778 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.611 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7703 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.3409 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.5747 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 173.5943 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.4557 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -7.5247 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8072 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 173.1763 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -172.1296 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.2395 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 1.9246 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) 158.8387 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) 174.6534 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) -28.4325 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.6927 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 178.9468 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -174.0943 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 6.5451 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -166.3744 -DE/DX = 0.0 ! ! D26 D(3,4,11,16) -61.8153 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) 22.5896 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 5.8169 -DE/DX = 0.0 ! ! D29 D(5,4,11,16) 110.376 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -165.2192 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.1703 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -178.9454 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.4966 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.3877 -DE/DX = 0.0 ! ! D35 D(4,11,16,17) 56.6357 -DE/DX = 0.0 ! ! D36 D(14,11,16,17) -179.4849 -DE/DX = 0.0 ! ! D37 D(11,16,17,15) 104.302 -DE/DX = 0.0 ! ! D38 D(18,16,17,15) 76.3099 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.766204 -1.138548 -0.432887 2 6 0 1.613085 -1.554201 0.142920 3 6 0 0.632167 -0.605275 0.664630 4 6 0 0.932976 0.816609 0.532014 5 6 0 2.178007 1.198447 -0.125212 6 6 0 3.058092 0.272621 -0.574740 7 1 0 -0.842149 -2.094344 1.143870 8 1 0 3.505252 -1.847938 -0.805750 9 1 0 1.384451 -2.613336 0.254439 10 6 0 -0.584052 -1.043156 1.123990 11 6 0 0.004762 1.766887 0.869261 12 1 0 2.375466 2.265944 -0.229876 13 1 0 3.995072 0.553944 -1.050083 14 1 0 0.114299 2.806364 0.582789 15 8 0 -3.207410 -0.650211 -0.149315 16 8 0 -1.411804 1.187599 -0.535789 17 16 0 -1.936396 -0.167478 -0.585550 18 1 0 -0.819644 1.593932 1.551399 19 1 0 -1.199657 -0.467520 1.807405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354254 0.000000 3 C 2.458259 1.461110 0.000000 4 C 2.848578 2.496935 1.459393 0.000000 5 C 2.429441 2.822783 2.503375 1.458715 0.000000 6 C 1.448005 2.437285 2.862141 2.457020 1.354171 7 H 4.052150 2.705888 2.149559 3.463969 4.644823 8 H 1.090162 2.136949 3.458446 3.937769 3.391928 9 H 2.134633 1.089255 2.183231 3.470648 3.911976 10 C 3.695562 2.459894 1.371838 2.471950 3.770180 11 C 4.214582 3.760838 2.462248 1.370527 2.456643 12 H 3.432849 3.913273 3.476080 2.182161 1.090639 13 H 2.180728 3.397263 3.948817 3.456654 2.138339 14 H 4.860713 4.631886 3.451690 2.152193 2.710268 15 O 6.000246 4.913224 3.925160 4.445061 5.693930 16 O 4.783022 4.138607 2.972073 2.603042 3.613230 17 S 4.804241 3.879753 2.890006 3.232750 4.359584 18 H 4.925662 4.220512 2.780400 2.171417 3.457361 19 H 4.604046 3.444257 2.163444 2.797094 4.233092 6 7 8 9 10 6 C 0.000000 7 H 4.875246 0.000000 8 H 2.179470 4.770915 0.000000 9 H 3.437639 2.453199 2.491512 0.000000 10 C 4.228731 1.082592 4.592818 2.663942 0.000000 11 C 3.693345 3.962546 5.303400 4.633347 2.882348 12 H 2.135005 5.590379 4.304889 5.002404 4.641319 13 H 1.087670 5.935113 2.463465 4.306830 5.314668 14 H 4.052856 5.024594 5.923608 5.576222 3.949607 15 O 6.347371 3.058154 6.850204 5.010196 2.942400 16 O 4.562748 3.730538 5.784877 4.784413 2.901087 17 S 5.013852 2.810886 5.699471 4.209017 2.349079 18 H 4.615535 3.710791 6.008939 4.923540 2.681868 19 H 4.934658 1.792944 5.556105 3.700519 1.085073 11 12 13 14 15 11 C 0.000000 12 H 2.660338 0.000000 13 H 4.591044 2.495357 0.000000 14 H 1.083779 2.462794 4.774941 0.000000 15 O 4.147036 6.299123 7.357793 4.849499 0.000000 16 O 2.077595 3.949661 5.468119 2.490102 2.598290 17 S 3.102634 4.963890 5.993209 3.796591 1.427869 18 H 1.083915 3.719310 5.570527 1.811200 3.691887 19 H 2.706162 4.940025 6.016131 3.734231 2.809484 16 17 18 19 16 O 0.000000 17 S 1.453928 0.000000 18 H 2.207287 2.986009 0.000000 19 H 2.876627 2.521714 2.111761 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 2.718653 -1.139648 -0.451119 2 6 0 1.565534 -1.555301 0.124688 3 6 0 0.584616 -0.606375 0.646398 4 6 0 0.885425 0.815509 0.513782 5 6 0 2.130456 1.197347 -0.143444 6 6 0 3.010541 0.271521 -0.592972 7 1 0 -0.889700 -2.095444 1.125638 8 1 0 3.457701 -1.849038 -0.823982 9 1 0 1.336900 -2.614436 0.236207 10 6 0 -0.631603 -1.044256 1.105758 11 6 0 -0.042789 1.765787 0.851029 12 1 0 2.327915 2.264844 -0.248108 13 1 0 3.947521 0.552844 -1.068315 14 1 0 0.066748 2.805264 0.564557 15 8 0 -3.254961 -0.651311 -0.167547 16 8 0 -1.459355 1.186499 -0.554021 17 16 0 -1.983947 -0.168578 -0.603782 18 1 0 -0.867195 1.592832 1.533167 19 1 0 -1.247208 -0.468620 1.789173 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112757 0.6908542 0.5919431 1|1| IMPERIAL COLLEGE-CHWS-284|FOpt|RPM6|ZDO|C8H8O2S1|EO1013|16-Dec-20 17|0||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=full||Title Card Required||0,1|C,2.76620357,-1.13854831,-0.432886 66|C,1.61308457,-1.55420131,0.14292034|C,0.63216657,-0.60527531,0.6646 3034|C,0.93297557,0.81660869,0.53201434|C,2.17800657,1.19844669,-0.125 21166|C,3.05809157,0.27262069,-0.57473966|H,-0.84214943,-2.09434431,1. 14387034|H,3.50525157,-1.84793831,-0.80574966|H,1.38445057,-2.61333631 ,0.25443934|C,-0.58405243,-1.04315631,1.12399034|C,0.00476157,1.766886 69,0.86926134|H,2.37546557,2.26594369,-0.22987566|H,3.99507157,0.55394 369,-1.05008266|H,0.11429857,2.80636369,0.58278934|O,-3.20741043,-0.65 021131,-0.14931466|O,-1.41180443,1.18759869,-0.53578866|S,-1.93639643, -0.16747831,-0.58554966|H,-0.81964443,1.59393169,1.55139934|H,-1.19965 743,-0.46752031,1.80740534||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0 037278|RMSD=6.633e-009|RMSF=1.313e-006|Dipole=1.1096688,0.2196196,-0.1 4963|PG=C01 [X(C8H8O2S1)]||@ EVERYTHING'S GOT A MORAL, IF ONLY YOU CAN FIND IT. -- LEWIS CARROL, ALICE IN WONDERLAND Job cpu time: 0 days 0 hours 0 minutes 2.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Dec 16 17:42:25 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Xylylene + SO2\Diels Alder 2\exo\ts_pm6_final_exo.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.76620357,-1.13854831,-0.43288666 C,0,1.61308457,-1.55420131,0.14292034 C,0,0.63216657,-0.60527531,0.66463034 C,0,0.93297557,0.81660869,0.53201434 C,0,2.17800657,1.19844669,-0.12521166 C,0,3.05809157,0.27262069,-0.57473966 H,0,-0.84214943,-2.09434431,1.14387034 H,0,3.50525157,-1.84793831,-0.80574966 H,0,1.38445057,-2.61333631,0.25443934 C,0,-0.58405243,-1.04315631,1.12399034 C,0,0.00476157,1.76688669,0.86926134 H,0,2.37546557,2.26594369,-0.22987566 H,0,3.99507157,0.55394369,-1.05008266 H,0,0.11429857,2.80636369,0.58278934 O,0,-3.20741043,-0.65021131,-0.14931466 O,0,-1.41180443,1.18759869,-0.53578866 S,0,-1.93639643,-0.16747831,-0.58554966 H,0,-0.81964443,1.59393169,1.55139934 H,0,-1.19965743,-0.46752031,1.80740534 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(1,8) 1.0902 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4611 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0893 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4594 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3718 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4587 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3705 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3542 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0877 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0826 calculate D2E/DX2 analytically ! ! R14 R(10,19) 1.0851 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0838 calculate D2E/DX2 analytically ! ! R16 R(11,16) 2.0776 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0839 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.4279 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.4539 calculate D2E/DX2 analytically ! ! R20 R(16,18) 2.2073 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8245 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5297 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6458 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6094 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3787 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0022 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5123 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4945 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.6113 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.1579 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.9031 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4925 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6887 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.9989 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3092 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1831 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.9391 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8777 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 121.833 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 122.9938 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 111.6103 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 122.1088 calculate D2E/DX2 analytically ! ! A23 A(4,11,16) 95.8565 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 124.0102 calculate D2E/DX2 analytically ! ! A25 A(14,11,16) 99.0665 calculate D2E/DX2 analytically ! ! A26 A(14,11,18) 113.3447 calculate D2E/DX2 analytically ! ! A27 A(11,16,17) 121.9397 calculate D2E/DX2 analytically ! ! A28 A(17,16,18) 107.5015 calculate D2E/DX2 analytically ! ! A29 A(15,17,16) 128.7418 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.1531 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.9852 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 178.8969 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.0648 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.2778 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.611 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.7703 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.3409 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.5747 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 173.5943 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.4557 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -7.5247 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.8072 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 173.1763 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -172.1296 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 0.2395 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 1.9246 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) 158.8387 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) 174.6534 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) -28.4325 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -1.6927 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 178.9468 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -174.0943 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) 6.5451 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -166.3744 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,16) -61.8153 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) 22.5896 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 5.8169 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,16) 110.376 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -165.2192 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.1703 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -178.9454 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.4966 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.3877 calculate D2E/DX2 analytically ! ! D35 D(4,11,16,17) 56.6357 calculate D2E/DX2 analytically ! ! D36 D(14,11,16,17) -179.4849 calculate D2E/DX2 analytically ! ! D37 D(11,16,17,15) 104.302 calculate D2E/DX2 analytically ! ! D38 D(18,16,17,15) 76.3099 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 2.766204 -1.138548 -0.432887 2 6 0 1.613085 -1.554201 0.142920 3 6 0 0.632167 -0.605275 0.664630 4 6 0 0.932976 0.816609 0.532014 5 6 0 2.178007 1.198447 -0.125212 6 6 0 3.058092 0.272621 -0.574740 7 1 0 -0.842149 -2.094344 1.143870 8 1 0 3.505252 -1.847938 -0.805750 9 1 0 1.384451 -2.613336 0.254439 10 6 0 -0.584052 -1.043156 1.123990 11 6 0 0.004762 1.766887 0.869261 12 1 0 2.375466 2.265944 -0.229876 13 1 0 3.995072 0.553944 -1.050083 14 1 0 0.114299 2.806364 0.582789 15 8 0 -3.207410 -0.650211 -0.149315 16 8 0 -1.411804 1.187599 -0.535789 17 16 0 -1.936396 -0.167478 -0.585550 18 1 0 -0.819644 1.593932 1.551399 19 1 0 -1.199657 -0.467520 1.807405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354254 0.000000 3 C 2.458259 1.461110 0.000000 4 C 2.848578 2.496935 1.459393 0.000000 5 C 2.429441 2.822783 2.503375 1.458715 0.000000 6 C 1.448005 2.437285 2.862141 2.457020 1.354171 7 H 4.052150 2.705888 2.149559 3.463969 4.644823 8 H 1.090162 2.136949 3.458446 3.937769 3.391928 9 H 2.134633 1.089255 2.183231 3.470648 3.911976 10 C 3.695562 2.459894 1.371838 2.471950 3.770180 11 C 4.214582 3.760838 2.462248 1.370527 2.456643 12 H 3.432849 3.913273 3.476080 2.182161 1.090639 13 H 2.180728 3.397263 3.948817 3.456654 2.138339 14 H 4.860713 4.631886 3.451690 2.152193 2.710268 15 O 6.000246 4.913224 3.925160 4.445061 5.693930 16 O 4.783022 4.138607 2.972073 2.603042 3.613230 17 S 4.804241 3.879753 2.890006 3.232750 4.359584 18 H 4.925662 4.220512 2.780400 2.171417 3.457361 19 H 4.604046 3.444257 2.163444 2.797094 4.233092 6 7 8 9 10 6 C 0.000000 7 H 4.875246 0.000000 8 H 2.179470 4.770915 0.000000 9 H 3.437639 2.453199 2.491512 0.000000 10 C 4.228731 1.082592 4.592818 2.663942 0.000000 11 C 3.693345 3.962546 5.303400 4.633347 2.882348 12 H 2.135005 5.590379 4.304889 5.002404 4.641319 13 H 1.087670 5.935113 2.463465 4.306830 5.314668 14 H 4.052856 5.024594 5.923608 5.576222 3.949607 15 O 6.347371 3.058154 6.850204 5.010196 2.942400 16 O 4.562748 3.730538 5.784877 4.784413 2.901087 17 S 5.013852 2.810886 5.699471 4.209017 2.349079 18 H 4.615535 3.710791 6.008939 4.923540 2.681868 19 H 4.934658 1.792944 5.556105 3.700519 1.085073 11 12 13 14 15 11 C 0.000000 12 H 2.660338 0.000000 13 H 4.591044 2.495357 0.000000 14 H 1.083779 2.462794 4.774941 0.000000 15 O 4.147036 6.299123 7.357793 4.849499 0.000000 16 O 2.077595 3.949661 5.468119 2.490102 2.598290 17 S 3.102634 4.963890 5.993209 3.796591 1.427869 18 H 1.083915 3.719310 5.570527 1.811200 3.691887 19 H 2.706162 4.940025 6.016131 3.734231 2.809484 16 17 18 19 16 O 0.000000 17 S 1.453928 0.000000 18 H 2.207287 2.986009 0.000000 19 H 2.876627 2.521714 2.111761 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 2.718653 -1.139648 -0.451119 2 6 0 1.565534 -1.555301 0.124688 3 6 0 0.584616 -0.606375 0.646398 4 6 0 0.885425 0.815509 0.513782 5 6 0 2.130456 1.197347 -0.143444 6 6 0 3.010541 0.271521 -0.592972 7 1 0 -0.889700 -2.095444 1.125638 8 1 0 3.457701 -1.849038 -0.823982 9 1 0 1.336900 -2.614436 0.236207 10 6 0 -0.631603 -1.044256 1.105758 11 6 0 -0.042789 1.765787 0.851029 12 1 0 2.327915 2.264844 -0.248108 13 1 0 3.947521 0.552844 -1.068315 14 1 0 0.066748 2.805264 0.564557 15 8 0 -3.254961 -0.651311 -0.167547 16 8 0 -1.459355 1.186499 -0.554021 17 16 0 -1.983947 -0.168578 -0.603782 18 1 0 -0.867195 1.592832 1.533167 19 1 0 -1.247208 -0.468620 1.789173 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112757 0.6908542 0.5919431 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 337.3150872900 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Xylylene + SO2\Diels Alder 2\exo\ts_pm6_final_exo.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) = -0.372778086472E-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 -1.08057 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77589 -0.74767 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56140 -0.54489 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51863 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45781 -0.44367 -0.43621 -0.42762 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34388 -0.31284 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15606 Alpha virt. eigenvalues -- 0.16549 0.17959 0.18551 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22123 0.22268 0.23445 0.27922 0.28863 Alpha virt. eigenvalues -- 0.29452 0.29986 0.33107 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16874 -1.10168 -1.08057 -1.01845 -0.99243 1 1 C 1S 0.00815 0.29041 -0.16789 0.37551 -0.14891 2 1PX -0.00532 -0.08267 0.03733 -0.01594 0.09562 3 1PY 0.00230 0.06404 -0.03371 0.06207 0.10133 4 1PZ 0.00229 0.04143 -0.01940 0.00851 -0.04710 5 2 C 1S 0.02044 0.31354 -0.15229 0.15301 -0.36896 6 1PX -0.01011 0.00935 -0.02580 0.16206 0.04616 7 1PY 0.00878 0.11234 -0.04611 0.01499 -0.01341 8 1PZ 0.00328 -0.00477 0.01082 -0.07969 -0.02224 9 3 C 1S 0.06749 0.38694 -0.10601 -0.27092 -0.31981 10 1PX -0.02935 0.04239 -0.05034 0.15111 0.04396 11 1PY 0.00787 0.04434 0.00588 -0.07190 0.19086 12 1PZ -0.00165 -0.03436 0.01765 -0.06425 -0.00617 13 4 C 1S 0.04703 0.38665 -0.09381 -0.29620 0.27745 14 1PX -0.02075 0.01402 -0.05369 0.17128 0.05059 15 1PY -0.01161 -0.05883 0.02784 -0.02852 0.20612 16 1PZ 0.00198 -0.02346 0.01597 -0.07352 -0.03553 17 5 C 1S 0.01234 0.31333 -0.14636 0.12576 0.39193 18 1PX -0.00714 -0.03505 -0.00818 0.14047 -0.02508 19 1PY -0.00487 -0.10196 0.05335 -0.09072 0.00508 20 1PZ 0.00258 0.01688 0.00182 -0.06991 0.01299 21 6 C 1S 0.00692 0.28449 -0.16338 0.35599 0.19453 22 1PX -0.00475 -0.10053 0.04688 -0.03778 -0.05232 23 1PY -0.00079 -0.01982 0.01452 -0.06050 0.13277 24 1PZ 0.00206 0.05062 -0.02434 0.01931 0.02718 25 7 H 1S 0.03373 0.05443 -0.01882 -0.10069 -0.13833 26 8 H 1S 0.00148 0.08376 -0.05254 0.14490 -0.06085 27 9 H 1S 0.00777 0.09560 -0.04690 0.04019 -0.16973 28 10 C 1S 0.09248 0.17711 -0.02937 -0.29953 -0.30794 29 1PX -0.01508 0.09345 -0.01914 -0.07319 -0.10421 30 1PY 0.02790 0.04497 0.00929 -0.06394 0.01430 31 1PZ -0.02721 -0.03525 0.00459 0.01836 0.03989 32 11 C 1S 0.03902 0.20250 0.00420 -0.35196 0.29783 33 1PX -0.00704 0.05692 -0.03669 -0.04905 0.08986 34 1PY -0.02376 -0.08028 0.00043 0.08844 -0.01652 35 1PZ -0.00396 -0.02787 -0.00590 0.00473 -0.03659 36 12 H 1S 0.00348 0.09744 -0.04401 0.02715 0.18068 37 13 H 1S 0.00115 0.08087 -0.05037 0.13529 0.07827 38 14 H 1S 0.00919 0.06775 0.00091 -0.12345 0.14049 39 15 O 1S 0.47652 -0.24404 -0.49700 -0.03437 0.04953 40 1PX 0.23621 -0.07413 -0.13657 -0.01028 0.00386 41 1PY 0.11710 -0.02570 -0.02515 0.01212 0.00986 42 1PZ -0.06831 0.03243 0.05104 -0.00947 -0.00913 43 16 O 1S 0.40301 0.17227 0.59207 0.15132 0.03338 44 1PX -0.10521 0.01916 -0.04834 -0.06493 0.01664 45 1PY -0.21447 -0.04577 -0.17578 -0.05215 0.01445 46 1PZ 0.01634 0.01603 -0.00723 -0.04664 0.01549 47 17 S 1S 0.62414 -0.03483 0.04120 0.03670 -0.00783 48 1PX -0.15323 0.15558 0.28714 -0.00748 -0.03909 49 1PY 0.12469 0.09539 0.32014 0.08973 0.01915 50 1PZ 0.11730 -0.01004 -0.05771 -0.04703 -0.01499 51 1D 0 -0.05505 0.00333 -0.01128 -0.01131 -0.00327 52 1D+1 -0.02966 0.01633 0.02716 -0.00320 -0.00484 53 1D-1 -0.01114 0.00664 0.01362 0.00006 0.00207 54 1D+2 0.00545 -0.02479 -0.07262 -0.01774 0.00298 55 1D-2 0.07480 -0.00616 0.00817 0.01074 0.00621 56 18 H 1S 0.03050 0.07831 0.01717 -0.15476 0.09022 57 19 H 1S 0.05520 0.06382 -0.00560 -0.13607 -0.09488 6 7 8 9 10 O O O O O Eigenvalues -- -0.90568 -0.84891 -0.77589 -0.74767 -0.71678 1 1 C 1S 0.30816 0.26576 0.10559 0.14541 -0.19175 2 1PX -0.08558 0.18384 0.14761 0.00135 -0.05209 3 1PY -0.16064 0.08741 0.17028 -0.11660 0.12763 4 1PZ 0.04255 -0.09419 -0.07208 -0.00368 0.02522 5 2 C 1S 0.26834 -0.20910 -0.29715 -0.04868 0.12728 6 1PX 0.17805 0.11897 0.02563 0.16422 -0.19338 7 1PY -0.03352 -0.05228 0.20079 -0.04617 0.03843 8 1PZ -0.08747 -0.06515 -0.00814 -0.09061 0.09389 9 3 C 1S -0.15306 -0.16657 0.20029 -0.16259 0.13015 10 1PX 0.14891 -0.23832 0.02317 -0.05169 0.10684 11 1PY 0.04239 -0.03091 0.31805 0.09739 -0.10793 12 1PZ -0.06095 0.10572 0.00150 0.00068 -0.07645 13 4 C 1S 0.10520 -0.20154 0.22711 0.13989 -0.15582 14 1PX -0.14442 -0.18321 -0.10339 0.08942 -0.12489 15 1PY 0.13547 0.11252 -0.28261 0.08292 -0.06001 16 1PZ 0.06294 0.08343 0.06120 -0.03757 0.06835 17 5 C 1S -0.29639 -0.17199 -0.28256 0.08109 -0.10916 18 1PX -0.14322 0.15734 -0.06829 -0.15535 0.19427 19 1PY 0.05004 -0.02313 -0.18796 0.05887 -0.06538 20 1PZ 0.07049 -0.08486 0.03767 0.08281 -0.10094 21 6 C 1S -0.25340 0.30967 0.09792 -0.16778 0.18873 22 1PX 0.03507 0.12679 0.06211 -0.05788 0.07496 23 1PY -0.20857 -0.13699 -0.22855 -0.06905 0.10494 24 1PZ -0.01926 -0.06664 -0.03096 0.02954 -0.03904 25 7 H 1S -0.14469 0.15787 -0.17707 0.06745 -0.15042 26 8 H 1S 0.15552 0.17756 0.05644 0.11268 -0.16630 27 9 H 1S 0.11189 -0.08052 -0.25494 -0.02147 0.06552 28 10 C 1S -0.32729 0.32717 -0.16773 0.10094 -0.24094 29 1PX -0.03948 -0.09166 0.07835 -0.16433 0.11443 30 1PY 0.00042 0.01058 0.15467 0.00907 0.03071 31 1PZ 0.01143 0.05288 -0.03181 0.01547 -0.11700 32 11 C 1S 0.37823 0.26300 -0.15398 -0.11644 0.20960 33 1PX 0.01655 -0.09877 0.03091 0.14312 -0.11431 34 1PY 0.00056 0.04045 -0.18317 -0.06418 0.09306 35 1PZ -0.00078 0.05377 0.00329 -0.01972 0.09784 36 12 H 1S -0.12272 -0.06709 -0.24895 0.04954 -0.06185 37 13 H 1S -0.12190 0.19838 0.04968 -0.12428 0.15277 38 14 H 1S 0.17366 0.12867 -0.17567 -0.08343 0.13065 39 15 O 1S 0.06761 -0.04544 0.00985 -0.41212 -0.29643 40 1PX -0.00663 0.01564 -0.00522 0.19168 0.15648 41 1PY 0.00847 -0.01254 0.00731 0.05160 0.06852 42 1PZ -0.00957 0.02528 -0.01154 -0.04636 -0.07751 43 16 O 1S 0.05049 -0.04618 -0.03665 -0.41144 -0.30347 44 1PX 0.03123 0.04678 -0.00921 -0.08623 -0.05599 45 1PY 0.03598 0.02006 -0.03587 -0.24657 -0.16210 46 1PZ 0.03221 0.06665 -0.02039 -0.03959 0.01663 47 17 S 1S -0.03710 0.01419 0.00791 0.41391 0.31699 48 1PX -0.04397 0.04526 -0.00499 0.07478 0.00701 49 1PY 0.01866 -0.04691 0.01637 -0.03754 -0.00533 50 1PZ -0.01789 0.06677 -0.02189 0.00017 -0.04348 51 1D 0 -0.00343 0.01118 -0.00360 0.00861 -0.00013 52 1D+1 -0.00511 0.00717 -0.00103 0.00660 0.00163 53 1D-1 0.00400 0.00232 0.00041 -0.00336 0.00608 54 1D+2 0.00529 0.00477 0.00184 -0.00833 0.00242 55 1D-2 0.00601 -0.00887 0.00420 -0.00765 -0.00220 56 18 H 1S 0.16103 0.18874 -0.07484 -0.11665 0.17106 57 19 H 1S -0.12881 0.21034 -0.07593 0.10791 -0.17717 11 12 13 14 15 O O O O O Eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56140 -0.54489 1 1 C 1S 0.03270 -0.03113 0.18268 0.00427 -0.02843 2 1PX 0.27513 -0.12697 0.10995 0.00958 0.16909 3 1PY -0.18983 -0.27659 -0.12774 0.00343 -0.10031 4 1PZ -0.14157 0.06507 -0.05645 -0.09733 -0.02894 5 2 C 1S 0.00751 0.07971 -0.17719 -0.00425 0.00148 6 1PX -0.12528 0.20475 0.06596 -0.09700 -0.06566 7 1PY -0.25009 -0.18302 0.20866 0.02377 -0.07550 8 1PZ 0.05741 -0.09876 -0.03373 -0.08257 0.11040 9 3 C 1S 0.10299 -0.02735 0.21072 0.00371 0.03514 10 1PX -0.15025 -0.07586 -0.14926 -0.06065 0.17250 11 1PY -0.07302 0.27015 -0.03600 -0.01856 0.08690 12 1PZ 0.06408 0.05655 0.06074 -0.23566 0.05453 13 4 C 1S 0.09592 -0.01551 -0.21244 -0.01719 0.06749 14 1PX -0.11847 -0.18832 0.11580 -0.07686 0.14036 15 1PY 0.14140 -0.20249 -0.13188 -0.00399 -0.14858 16 1PZ 0.05575 0.10836 -0.04902 -0.23939 0.02312 17 5 C 1S 0.00206 0.07564 0.17456 0.00558 0.01404 18 1PX -0.00478 0.25132 0.03364 -0.08449 -0.05740 19 1PY 0.27970 0.06208 0.22373 0.04686 0.00835 20 1PZ 0.00071 -0.12404 -0.01628 -0.08628 0.08612 21 6 C 1S 0.04182 -0.02305 -0.19246 -0.01160 -0.01726 22 1PX 0.32492 -0.00223 -0.13982 0.00301 0.14043 23 1PY 0.04230 0.31659 -0.03662 -0.02909 0.02777 24 1PZ -0.16630 0.00450 0.07114 -0.09384 -0.02217 25 7 H 1S -0.07758 -0.20235 -0.17716 -0.01970 0.04169 26 8 H 1S 0.25363 0.03097 0.21560 0.02956 0.12424 27 9 H 1S 0.17875 0.11331 -0.24418 -0.01023 0.07232 28 10 C 1S -0.07089 -0.06154 -0.02578 -0.06329 -0.01151 29 1PX 0.25880 -0.06938 0.28164 -0.06734 -0.09027 30 1PY 0.00763 0.30595 0.17537 -0.00301 -0.04047 31 1PZ -0.12399 0.06830 -0.11834 -0.26251 0.15583 32 11 C 1S -0.05904 -0.05715 0.02330 -0.05252 -0.03550 33 1PX 0.23427 -0.18035 -0.20857 -0.08215 -0.13006 34 1PY -0.11900 -0.26776 0.27720 -0.01641 0.03434 35 1PZ -0.09852 0.13156 0.07999 -0.24768 0.06107 36 12 H 1S 0.17839 0.10808 0.25043 0.03104 0.00011 37 13 H 1S 0.25656 0.03840 -0.20747 0.01931 0.09042 38 14 H 1S -0.06890 -0.22918 0.17240 0.00516 -0.01022 39 15 O 1S 0.03599 0.03203 -0.02086 -0.06365 -0.31546 40 1PX -0.04659 -0.01050 0.00251 0.27859 0.38455 41 1PY 0.00606 -0.00706 0.03694 -0.20124 0.17809 42 1PZ -0.05934 0.09074 -0.04091 0.17371 -0.19010 43 16 O 1S -0.01704 -0.02839 -0.01985 0.12512 0.22133 44 1PX -0.02629 0.04995 -0.03853 0.42059 -0.07960 45 1PY -0.04987 -0.03384 0.02350 0.08977 0.47028 46 1PZ -0.11508 0.14719 0.01701 0.27909 0.06452 47 17 S 1S 0.00362 -0.03347 0.02013 0.07737 -0.01230 48 1PX -0.01563 0.05017 -0.02915 0.20612 -0.31403 49 1PY 0.03577 0.00324 0.01831 -0.30808 -0.12391 50 1PZ -0.10652 0.12517 -0.02460 0.27362 0.02478 51 1D 0 -0.01297 0.00984 -0.00221 0.01956 0.00901 52 1D+1 -0.00109 0.00386 0.00299 -0.01030 -0.02040 53 1D-1 -0.00620 0.01343 0.00594 0.00225 -0.00240 54 1D+2 -0.00130 0.00340 0.00630 0.03314 0.04816 55 1D-2 0.00734 0.00049 -0.00742 0.03786 -0.02841 56 18 H 1S -0.18784 0.15700 0.12323 -0.08727 0.08501 57 19 H 1S -0.18726 0.13682 -0.10474 -0.11336 0.08601 16 17 18 19 20 O O O O O Eigenvalues -- -0.54017 -0.53152 -0.51863 -0.51312 -0.49681 1 1 C 1S -0.02332 0.02695 0.03762 -0.05882 0.00801 2 1PX 0.20296 -0.22864 -0.12250 -0.10159 0.11272 3 1PY 0.01517 0.07473 0.17682 -0.02857 0.30333 4 1PZ -0.07565 0.13371 0.05222 0.03697 0.10509 5 2 C 1S 0.02208 0.06662 0.00118 0.05272 0.06195 6 1PX -0.19067 0.11514 0.05730 0.08158 -0.08317 7 1PY -0.00738 0.43538 -0.00572 -0.11334 -0.10032 8 1PZ 0.12515 -0.02585 -0.03864 -0.04608 0.21007 9 3 C 1S 0.02191 0.05036 -0.03270 0.02936 -0.03621 10 1PX 0.19949 0.19944 -0.21620 -0.09592 0.00940 11 1PY -0.03160 -0.01131 -0.16548 0.11226 -0.15910 12 1PZ -0.06473 -0.05141 0.09516 0.05433 0.16814 13 4 C 1S 0.02506 -0.03890 -0.03186 -0.00671 -0.05852 14 1PX 0.20673 -0.13898 -0.14170 0.08177 0.13450 15 1PY -0.06153 0.03760 0.26098 -0.05184 0.17107 16 1PZ -0.04432 0.09128 0.04449 -0.11532 0.11267 17 5 C 1S 0.02201 -0.06571 -0.00338 -0.07176 0.04170 18 1PX -0.15980 0.05987 0.04452 -0.07655 -0.06094 19 1PY 0.09072 0.44763 -0.00645 -0.10643 0.13168 20 1PZ 0.11883 -0.02131 -0.03987 -0.00669 0.19122 21 6 C 1S -0.02296 -0.03169 0.03747 0.05231 0.02150 22 1PX 0.17135 0.28855 -0.16327 0.09459 0.01679 23 1PY -0.10717 -0.03476 -0.10610 0.05678 -0.30626 24 1PZ -0.05840 -0.13635 0.06924 -0.07943 0.14962 25 7 H 1S -0.00237 0.02403 -0.09948 -0.26705 -0.26891 26 8 H 1S 0.10237 -0.16876 -0.14375 -0.08174 -0.11742 27 9 H 1S 0.05576 -0.28769 -0.01039 0.08340 0.13060 28 10 C 1S -0.04930 0.01753 0.00553 0.03641 -0.03573 29 1PX -0.14355 -0.15048 0.23126 -0.02179 0.04189 30 1PY 0.00279 0.00557 0.08247 0.42864 0.35499 31 1PZ 0.06614 0.12163 -0.08424 0.12040 0.14598 32 11 C 1S -0.02897 -0.02076 -0.01277 -0.02966 -0.03302 33 1PX -0.12098 0.11886 0.16009 0.17490 -0.02600 34 1PY 0.07118 -0.04016 -0.19323 0.42929 -0.11918 35 1PZ 0.10512 -0.05701 -0.09981 -0.26522 0.13860 36 12 H 1S 0.04871 0.29748 -0.00166 -0.11612 0.09893 37 13 H 1S 0.09390 0.19809 -0.12678 0.12682 -0.08607 38 14 H 1S 0.00428 -0.01015 -0.11652 0.35521 -0.13451 39 15 O 1S 0.08900 -0.02426 -0.14030 -0.00534 0.01100 40 1PX -0.13386 0.03735 0.13285 0.00416 0.10335 41 1PY 0.13585 0.01141 0.36543 0.06507 -0.26202 42 1PZ 0.40531 0.00886 0.15478 0.07310 -0.04534 43 16 O 1S -0.16463 0.02514 0.01461 -0.00379 0.05782 44 1PX -0.19831 -0.01106 -0.20884 -0.02427 0.17640 45 1PY -0.20197 0.03694 0.17314 0.03484 -0.02626 46 1PZ 0.33162 -0.03088 0.28038 -0.05414 -0.05888 47 17 S 1S -0.08460 -0.01278 -0.09969 -0.00939 0.04064 48 1PX 0.06167 -0.02730 -0.21434 -0.00940 0.10210 49 1PY 0.22075 -0.00732 0.14117 0.03328 -0.15833 50 1PZ 0.34469 0.01217 0.26334 0.04893 -0.03996 51 1D 0 0.02518 0.00338 0.01996 0.01324 -0.00744 52 1D+1 -0.00739 -0.00589 -0.02287 -0.00838 0.00145 53 1D-1 0.03561 -0.00643 0.02981 -0.00829 -0.01527 54 1D+2 -0.04121 0.00034 0.02528 0.00631 -0.00606 55 1D-2 -0.03919 -0.00125 -0.06340 -0.01589 0.05732 56 18 H 1S 0.11011 -0.09510 -0.11409 -0.27052 0.09134 57 19 H 1S 0.08135 0.12167 -0.09428 0.22143 0.17231 21 22 23 24 25 O O O O O Eigenvalues -- -0.48166 -0.45781 -0.44367 -0.43621 -0.42762 1 1 C 1S 0.00769 -0.02965 0.00485 0.01692 -0.00621 2 1PX 0.10788 -0.27341 -0.09000 0.02540 -0.01670 3 1PY -0.15889 0.04004 0.02182 0.30215 -0.04341 4 1PZ 0.29498 0.12313 -0.25724 0.06159 0.02580 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1.06148 25 7 H 1S 0.82331 26 8 H 1S 0.85873 27 9 H 1S 0.83941 28 10 C 1S 1.12853 29 1PX 1.08292 30 1PY 1.17446 31 1PZ 1.15753 32 11 C 1S 1.13749 33 1PX 0.96652 34 1PY 1.06761 35 1PZ 0.91758 36 12 H 1S 0.85668 37 13 H 1S 0.84551 38 14 H 1S 0.85224 39 15 O 1S 1.87490 40 1PX 1.49499 41 1PY 1.62547 42 1PZ 1.63781 43 16 O 1S 1.88482 44 1PX 1.62247 45 1PY 1.50553 46 1PZ 1.62599 47 17 S 1S 1.88047 48 1PX 0.80204 49 1PY 0.82767 50 1PZ 0.81831 51 1D 0 0.07276 52 1D+1 0.05374 53 1D-1 0.04771 54 1D+2 0.09634 55 1D-2 0.20283 56 18 H 1S 0.85240 57 19 H 1S 0.82142 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055109 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 3.795503 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142513 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069791 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.823308 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858726 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839413 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.543434 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.089203 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856676 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.845514 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852235 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.633174 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.638807 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.801857 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852400 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.821418 Mulliken charges: 1 1 C -0.055109 2 C -0.259788 3 C 0.204497 4 C -0.142513 5 C -0.069791 6 C -0.221130 7 H 0.176692 8 H 0.141274 9 H 0.160587 10 C -0.543434 11 C -0.089203 12 H 0.143324 13 H 0.154486 14 H 0.147765 15 O -0.633174 16 O -0.638807 17 S 1.198143 18 H 0.147600 19 H 0.178582 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086165 2 C -0.099201 3 C 0.204497 4 C -0.142513 5 C 0.073533 6 C -0.066644 10 C -0.188160 11 C 0.206161 15 O -0.633174 16 O -0.638807 17 S 1.198143 APT charges: 1 1 C 0.118560 2 C -0.407776 3 C 0.488862 4 C -0.430052 5 C 0.039143 6 C -0.438945 7 H 0.227728 8 H 0.172899 9 H 0.183924 10 C -0.885540 11 C 0.039259 12 H 0.161260 13 H 0.201001 14 H 0.185748 15 O -0.835870 16 O -0.536313 17 S 1.399844 18 H 0.129431 19 H 0.186820 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.291459 2 C -0.223852 3 C 0.488862 4 C -0.430052 5 C 0.200403 6 C -0.237944 10 C -0.470991 11 C 0.354437 15 O -0.835870 16 O -0.536313 17 S 1.399844 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8205 Y= 0.5582 Z= -0.3803 Tot= 2.9003 N-N= 3.373150872900D+02 E-N=-6.031469637518D+02 KE=-3.430470317422D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168739 -0.903632 2 O -1.101675 -1.079840 3 O -1.080566 -0.893069 4 O -1.018452 -1.014055 5 O -0.992435 -1.003333 6 O -0.905684 -0.908852 7 O -0.848906 -0.859792 8 O -0.775895 -0.777237 9 O -0.747672 -0.660449 10 O -0.716777 -0.679370 11 O -0.636858 -0.621374 12 O -0.613534 -0.578999 13 O -0.593758 -0.609629 14 O -0.561404 -0.453677 15 O -0.544894 -0.420810 16 O -0.540172 -0.425696 17 O -0.531519 -0.525533 18 O -0.518627 -0.427109 19 O -0.513117 -0.530807 20 O -0.496814 -0.469515 21 O -0.481659 -0.445773 22 O -0.457806 -0.442643 23 O -0.443665 -0.332499 24 O -0.436214 -0.436620 25 O -0.427615 -0.277550 26 O -0.401414 -0.384038 27 O -0.380395 -0.366197 28 O -0.343877 -0.288703 29 O -0.312839 -0.335550 30 V -0.038825 -0.289054 31 V -0.013117 -0.177990 32 V 0.022820 -0.163598 33 V 0.030637 -0.238930 34 V 0.040731 -0.195679 35 V 0.088663 -0.205893 36 V 0.100920 -0.068857 37 V 0.138641 -0.214491 38 V 0.140112 -0.210254 39 V 0.156062 -0.225795 40 V 0.165488 -0.197082 41 V 0.179586 -0.216202 42 V 0.185505 -0.207827 43 V 0.189863 -0.214368 44 V 0.203148 -0.217395 45 V 0.205693 -0.239001 46 V 0.209842 -0.244557 47 V 0.210879 -0.255912 48 V 0.212360 -0.238418 49 V 0.219695 -0.221977 50 V 0.221227 -0.212583 51 V 0.222685 -0.224490 52 V 0.234453 -0.256053 53 V 0.279224 -0.063809 54 V 0.288626 -0.119638 55 V 0.294520 -0.095714 56 V 0.299864 -0.102750 57 V 0.331071 -0.035812 Total kinetic energy from orbitals=-3.430470317422D+01 Exact polarizability: 159.961 11.123 117.257 -17.461 0.061 47.189 Approx polarizability: 127.253 14.940 106.597 -18.817 -1.835 37.926 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 --- -351.4783 -1.7224 -0.8187 -0.4256 0.0627 0.4443 Low frequencies --- 1.1364 66.1062 95.9942 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 69.2592028 37.4174308 41.2792739 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 -- -351.4783 66.1062 95.9942 Red. masses -- 7.2534 7.5115 5.8491 Frc consts -- 0.5279 0.0193 0.0318 IR Inten -- 33.3441 3.0364 0.9184 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 0.14 -0.06 0.26 0.04 -0.07 -0.18 0.06 -0.07 -0.18 8 1 0.00 0.00 -0.03 0.14 0.08 0.04 0.34 -0.01 0.43 9 1 0.00 -0.02 -0.03 0.00 0.01 -0.29 0.24 -0.04 0.21 10 6 0.20 -0.08 0.27 0.02 -0.07 -0.13 0.04 -0.07 -0.15 11 6 0.31 0.10 0.29 -0.03 -0.04 -0.10 0.04 -0.05 -0.03 12 1 0.05 0.01 -0.02 0.12 0.04 0.27 -0.11 -0.03 -0.33 13 1 0.00 -0.03 -0.05 0.23 0.09 0.38 0.11 0.00 0.04 14 1 0.39 0.14 0.47 -0.01 -0.03 -0.07 0.01 -0.05 -0.02 15 8 -0.02 -0.05 -0.02 -0.12 0.22 0.34 -0.09 -0.04 -0.03 16 8 -0.23 -0.06 -0.24 0.04 -0.11 -0.24 -0.18 0.11 0.17 17 16 -0.12 0.04 -0.11 -0.13 -0.06 0.00 -0.13 0.10 0.00 18 1 -0.02 0.04 -0.14 -0.12 -0.06 -0.21 0.12 -0.07 0.06 19 1 -0.04 0.06 -0.07 0.03 -0.11 -0.08 0.01 -0.09 -0.17 4 5 6 A A A Frequencies -- 107.7650 158.3311 218.2876 Red. masses -- 4.9989 13.1330 5.5490 Frc consts -- 0.0342 0.1940 0.1558 IR Inten -- 3.9406 6.9548 38.8097 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 0.07 -0.15 -0.02 -0.16 -0.04 -0.20 -0.17 0.13 -0.37 8 1 0.11 0.09 0.08 0.00 -0.05 0.16 -0.01 -0.05 0.16 9 1 0.27 -0.04 0.32 -0.07 -0.05 0.05 -0.03 0.06 0.21 10 6 0.03 -0.14 0.02 -0.11 -0.04 -0.13 -0.18 0.13 -0.32 11 6 -0.07 -0.10 0.12 -0.07 -0.03 0.05 0.18 0.11 0.22 12 1 -0.29 0.02 -0.22 -0.12 -0.04 -0.06 0.09 0.02 -0.07 13 1 -0.24 0.12 -0.33 -0.08 -0.04 0.04 -0.08 -0.08 -0.25 14 1 -0.11 -0.09 0.17 -0.04 -0.01 0.13 0.22 0.13 0.33 15 8 -0.03 0.25 0.04 0.47 -0.23 0.49 -0.04 0.00 0.08 16 8 0.16 -0.04 -0.10 -0.12 0.22 -0.12 0.04 -0.13 0.09 17 16 0.03 0.01 -0.06 0.11 0.14 -0.18 -0.01 -0.13 -0.06 18 1 -0.06 -0.16 0.12 -0.11 -0.06 0.00 0.12 0.06 0.13 19 1 -0.06 -0.17 -0.05 -0.17 -0.08 -0.15 -0.15 0.08 -0.22 7 8 9 A A A Frequencies -- 239.2709 291.7996 303.9905 Red. masses -- 3.7025 10.5469 10.8925 Frc consts -- 0.1249 0.5291 0.5931 IR Inten -- 8.2828 42.1439 109.5668 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 0.00 0.00 -0.16 0.11 0.08 0.43 0.03 -0.15 -0.34 8 1 -0.13 -0.01 -0.33 -0.10 -0.02 -0.19 0.02 -0.02 0.00 9 1 0.22 0.00 0.38 -0.04 0.00 -0.05 0.10 -0.03 0.16 10 6 0.00 0.00 -0.08 0.09 0.06 0.19 -0.05 -0.12 -0.18 11 6 -0.03 -0.02 -0.14 -0.07 -0.05 -0.06 0.05 0.07 -0.01 12 1 0.24 -0.01 0.42 0.07 0.00 0.03 0.05 -0.03 0.16 13 1 -0.10 0.00 -0.25 0.12 -0.03 0.18 -0.08 0.00 -0.11 14 1 -0.06 -0.05 -0.28 -0.23 -0.06 -0.18 0.19 0.07 0.04 15 8 -0.02 -0.06 0.03 0.00 0.31 0.11 -0.01 0.22 -0.09 16 8 -0.05 0.03 -0.01 -0.26 0.00 0.39 -0.47 0.19 -0.20 17 16 -0.08 0.04 -0.04 0.08 -0.16 -0.30 0.25 -0.13 0.20 18 1 -0.06 0.05 -0.14 0.05 -0.10 0.09 -0.14 0.14 -0.24 19 1 -0.06 -0.04 -0.11 0.02 0.23 -0.03 -0.02 -0.30 0.02 10 11 12 A A A Frequencies -- 348.0410 419.6421 436.5495 Red. masses -- 2.7376 2.6536 2.5805 Frc consts -- 0.1954 0.2753 0.2898 IR Inten -- 15.5985 4.4511 8.3258 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 -0.21 0.29 0.20 0.34 -0.14 -0.22 0.13 -0.04 -0.13 8 1 0.04 0.00 0.00 -0.20 -0.14 -0.22 0.21 -0.07 0.48 9 1 0.04 -0.03 0.03 -0.12 0.06 0.14 -0.23 0.04 -0.29 10 6 -0.03 0.24 0.01 0.11 -0.08 -0.06 0.08 -0.03 0.02 11 6 -0.10 -0.21 0.11 -0.13 -0.01 0.09 -0.09 -0.01 -0.03 12 1 0.05 0.01 0.03 0.13 -0.02 -0.16 0.08 -0.02 -0.02 13 1 0.01 -0.01 -0.05 0.14 -0.16 0.24 -0.24 -0.07 -0.47 14 1 -0.29 -0.14 0.30 -0.36 0.04 0.22 -0.20 -0.02 -0.09 15 8 -0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 16 8 -0.05 0.04 -0.09 0.01 0.00 -0.03 -0.02 0.01 0.00 17 16 0.00 -0.01 0.02 0.00 0.01 0.01 -0.01 0.00 -0.01 18 1 -0.06 -0.48 0.10 -0.04 -0.28 0.13 -0.11 -0.08 -0.06 19 1 0.14 0.46 0.00 -0.06 -0.31 -0.04 0.08 -0.15 0.11 13 14 15 A A A Frequencies -- 448.2557 489.3893 558.2125 Red. masses -- 2.8237 4.8022 6.7802 Frc consts -- 0.3343 0.6776 1.2448 IR Inten -- 7.6036 0.5125 1.3800 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 -0.14 0.05 -0.26 -0.03 0.20 0.05 -0.13 0.00 0.11 8 1 -0.11 0.02 -0.24 0.18 -0.03 -0.17 0.10 -0.22 -0.05 9 1 -0.16 0.01 -0.39 0.03 -0.11 -0.03 0.13 0.31 0.00 10 6 -0.05 0.04 -0.07 0.14 0.15 -0.09 -0.15 0.00 0.09 11 6 0.03 -0.03 -0.02 -0.07 0.20 0.04 -0.12 0.08 0.09 12 1 -0.30 -0.01 -0.52 -0.11 -0.08 -0.03 -0.01 -0.33 0.05 13 1 0.08 0.03 0.12 -0.18 0.08 0.14 0.18 0.17 -0.07 14 1 -0.05 -0.09 -0.29 0.11 0.16 -0.07 -0.07 0.09 0.12 15 8 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 16 8 -0.04 0.02 -0.04 0.02 -0.02 0.01 0.00 0.01 -0.01 17 16 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 18 1 0.07 0.08 0.05 -0.15 0.41 0.00 -0.14 0.10 0.08 19 1 -0.05 -0.02 -0.01 0.28 0.36 -0.13 -0.15 -0.01 0.10 16 17 18 A A A Frequencies -- 707.5166 712.6722 747.4859 Red. masses -- 1.4175 1.7330 1.1258 Frc consts -- 0.4181 0.5186 0.3706 IR Inten -- 21.3738 0.6795 7.5466 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 0.05 -0.02 0.14 0.10 -0.02 0.15 0.28 -0.09 0.62 8 1 -0.08 -0.01 -0.14 -0.06 0.01 -0.12 -0.05 0.00 -0.09 9 1 0.05 0.01 0.12 -0.23 -0.01 -0.49 -0.04 0.01 -0.08 10 6 0.01 -0.01 0.01 -0.02 0.01 -0.05 0.00 -0.04 -0.04 11 6 -0.03 -0.02 -0.07 -0.01 0.01 -0.02 0.00 0.00 0.01 12 1 -0.17 0.00 -0.37 0.04 0.00 0.09 -0.05 0.00 -0.10 13 1 -0.03 -0.01 -0.08 -0.10 0.00 -0.21 -0.05 -0.01 -0.10 14 1 0.31 0.08 0.43 0.23 0.11 0.45 -0.15 -0.05 -0.24 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.01 0.00 0.03 0.01 -0.01 0.02 0.00 0.01 -0.01 17 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 18 1 -0.41 -0.08 -0.52 -0.20 -0.09 -0.27 0.13 0.04 0.18 19 1 0.02 0.03 -0.01 -0.23 0.07 -0.29 -0.29 0.19 -0.47 19 20 21 A A A Frequencies -- 813.7900 822.3759 855.4610 Red. masses -- 1.2854 5.2316 2.8851 Frc consts -- 0.5015 2.0846 1.2440 IR Inten -- 51.7246 5.3819 28.5622 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 -0.11 0.01 -0.15 -0.04 0.06 -0.08 0.56 -0.04 0.05 8 1 -0.21 0.00 -0.47 -0.33 0.12 -0.01 -0.12 -0.05 0.04 9 1 -0.11 0.01 -0.21 0.00 -0.21 -0.10 -0.17 0.16 0.04 10 6 -0.01 -0.01 0.03 0.14 0.01 -0.06 0.11 0.09 -0.04 11 6 0.02 0.01 0.01 -0.11 0.10 0.07 0.07 -0.12 -0.01 12 1 -0.14 0.01 -0.29 -0.14 -0.17 -0.01 -0.18 -0.08 0.14 13 1 -0.30 0.00 -0.53 0.19 -0.03 -0.31 -0.08 0.11 0.05 14 1 -0.09 -0.01 -0.08 -0.08 0.06 -0.07 0.50 -0.13 0.03 15 8 -0.01 0.00 0.00 0.00 0.00 0.00 -0.07 -0.04 0.02 16 8 0.00 0.01 -0.01 0.00 0.00 -0.01 0.03 0.12 -0.03 17 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.03 18 1 0.15 -0.02 0.17 -0.09 0.25 0.12 0.13 0.14 0.11 19 1 0.15 -0.08 0.24 0.34 0.16 0.01 0.10 -0.18 0.15 22 23 24 A A A Frequencies -- 893.3833 897.8458 945.4751 Red. masses -- 4.4446 1.6020 1.5383 Frc consts -- 2.0901 0.7609 0.8102 IR Inten -- 84.2400 16.4809 6.3026 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 0.03 0.09 -0.35 0.10 -0.02 0.02 0.42 -0.05 -0.18 8 1 -0.08 -0.06 0.08 0.20 0.03 0.33 0.02 0.06 -0.18 9 1 0.03 0.13 0.33 0.31 -0.04 0.53 0.08 -0.09 0.02 10 6 0.10 0.07 -0.04 -0.02 0.01 0.00 -0.05 0.11 0.05 11 6 0.06 -0.11 -0.02 0.00 0.03 0.00 -0.06 -0.04 0.06 12 1 -0.25 -0.07 -0.10 -0.22 0.00 -0.42 0.10 0.04 0.12 13 1 -0.21 0.10 -0.26 -0.16 0.01 -0.32 0.01 -0.03 -0.11 14 1 -0.05 -0.17 -0.30 -0.03 0.06 0.10 0.23 -0.12 -0.20 15 8 0.19 0.09 -0.06 -0.04 -0.02 0.01 0.01 0.01 0.00 16 8 -0.10 -0.29 0.03 0.02 0.05 -0.01 -0.01 -0.02 0.00 17 16 -0.01 0.09 0.05 0.00 -0.02 -0.01 0.00 0.01 0.00 18 1 -0.05 -0.10 -0.16 0.08 -0.04 0.08 -0.17 0.38 -0.02 19 1 -0.14 0.12 -0.31 -0.15 -0.07 -0.06 -0.46 -0.40 0.05 25 26 27 A A A Frequencies -- 955.6357 962.5821 985.6937 Red. masses -- 1.5445 1.5123 1.6817 Frc consts -- 0.8310 0.8256 0.9627 IR Inten -- 3.0091 1.4710 3.7751 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 -0.30 0.04 0.12 0.04 -0.01 0.00 0.06 -0.01 0.02 8 1 -0.10 -0.11 -0.01 -0.15 0.04 -0.34 0.30 0.01 0.57 9 1 0.04 0.08 0.23 0.20 -0.02 0.32 -0.18 -0.01 -0.38 10 6 0.02 -0.08 -0.03 0.00 0.01 0.00 -0.01 0.01 0.00 11 6 -0.06 -0.06 0.07 0.04 0.04 -0.05 0.01 0.01 -0.01 12 1 0.21 0.06 0.17 0.23 -0.03 0.55 0.13 -0.01 0.28 13 1 -0.10 -0.15 -0.28 -0.18 0.08 -0.28 -0.23 0.02 -0.43 14 1 0.34 -0.14 -0.21 -0.20 0.10 0.17 -0.04 0.01 0.01 15 8 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 16 8 0.01 0.02 0.00 0.01 0.02 0.00 0.00 -0.01 0.00 17 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 -0.21 0.45 -0.03 0.08 -0.31 -0.06 0.01 -0.05 -0.02 19 1 0.26 0.27 -0.07 -0.07 -0.01 -0.05 0.01 -0.05 0.07 28 29 30 A A A Frequencies -- 1040.5483 1058.0119 1106.3668 Red. masses -- 1.3832 1.2668 1.7929 Frc consts -- 0.8824 0.8355 1.2930 IR Inten -- 122.5310 19.8505 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 0.31 -0.08 0.54 0.11 -0.02 0.13 0.05 0.00 -0.05 8 1 0.01 0.02 -0.03 0.00 0.01 0.00 0.07 0.29 -0.03 9 1 0.07 -0.02 0.07 0.01 0.00 -0.01 0.53 -0.07 -0.28 10 6 -0.08 0.01 -0.09 -0.02 0.01 -0.03 0.00 0.02 0.01 11 6 -0.01 0.02 -0.01 0.08 0.01 0.09 -0.01 -0.01 0.01 12 1 0.04 0.01 0.01 -0.03 -0.01 -0.02 0.49 -0.18 -0.27 13 1 0.01 -0.02 0.00 -0.01 0.04 0.02 -0.04 -0.34 0.02 14 1 0.06 0.04 0.11 -0.38 -0.10 -0.47 0.05 -0.02 -0.02 15 8 0.07 0.03 -0.02 -0.04 -0.02 0.01 0.01 0.00 0.00 16 8 -0.03 -0.05 -0.01 0.02 0.03 0.02 0.00 0.00 0.00 17 16 -0.03 0.02 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 18 1 0.07 0.02 0.10 -0.43 -0.16 -0.56 -0.02 0.05 0.01 19 1 0.43 -0.20 0.55 0.11 -0.06 0.15 -0.06 -0.02 -0.02 31 32 33 A A A Frequencies -- 1166.9194 1178.5485 1194.4462 Red. masses -- 1.3700 11.5575 1.0587 Frc consts -- 1.0991 9.4582 0.8900 IR Inten -- 11.9763 266.7388 1.8178 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 -0.18 0.01 0.07 0.03 -0.01 -0.25 -0.02 0.01 0.00 8 1 0.34 0.45 -0.17 -0.13 -0.19 0.07 0.36 0.48 -0.18 9 1 -0.29 0.02 0.15 0.11 -0.02 -0.06 -0.24 0.08 0.12 10 6 -0.01 -0.05 0.00 0.01 0.00 0.04 0.00 -0.01 0.00 11 6 0.00 -0.05 0.01 0.04 0.05 0.06 0.01 0.00 0.00 12 1 0.28 -0.13 -0.15 -0.18 0.07 0.10 -0.27 0.05 0.14 13 1 -0.13 0.53 0.07 0.05 -0.21 -0.02 0.14 -0.63 -0.08 14 1 0.16 -0.07 -0.08 -0.18 0.02 -0.14 -0.03 0.01 0.01 15 8 0.02 0.01 -0.01 0.47 0.18 -0.16 0.00 0.00 0.00 16 8 0.00 0.01 0.00 0.11 0.30 0.01 0.00 0.00 0.00 17 16 -0.01 -0.01 0.00 -0.29 -0.24 0.07 0.00 0.00 0.00 18 1 -0.02 0.05 -0.01 -0.19 -0.09 -0.24 0.00 -0.04 -0.01 19 1 0.04 0.05 -0.01 -0.11 0.12 -0.20 0.03 0.03 -0.01 34 35 36 A A A Frequencies -- 1271.4425 1301.9217 1322.5870 Red. masses -- 1.3234 1.1476 1.2030 Frc consts -- 1.2605 1.1461 1.2398 IR Inten -- 1.0052 27.1098 23.0281 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 -0.01 0.00 0.57 -0.16 -0.36 -0.10 0.04 0.07 8 1 0.05 0.05 -0.03 0.13 0.15 -0.06 0.08 0.14 -0.04 9 1 0.60 -0.19 -0.30 0.06 -0.01 -0.03 -0.07 0.05 0.04 10 6 -0.01 -0.03 0.00 -0.03 0.00 0.01 0.02 0.02 0.00 11 6 -0.01 -0.03 0.01 0.00 0.01 -0.01 0.01 -0.01 -0.01 12 1 -0.57 0.11 0.29 0.12 0.00 -0.06 -0.21 0.05 0.11 13 1 -0.03 0.08 0.02 -0.02 0.16 0.01 -0.08 0.23 0.04 14 1 0.10 -0.04 -0.03 -0.15 0.04 0.09 -0.52 0.14 0.33 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.08 0.01 -0.01 0.09 0.01 -0.12 0.61 -0.01 19 1 0.11 0.13 -0.01 0.33 0.51 -0.10 -0.11 -0.16 0.02 37 38 39 A A A Frequencies -- 1359.6722 1382.1756 1448.0877 Red. masses -- 1.9048 1.9546 6.5211 Frc consts -- 2.0747 2.2000 8.0568 IR Inten -- 7.2015 14.5240 16.7568 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 0.11 -0.07 -0.09 0.24 -0.10 -0.15 -0.22 0.09 0.10 8 1 -0.28 -0.36 0.14 -0.14 -0.09 0.07 -0.29 -0.25 0.14 9 1 -0.21 0.01 0.11 -0.45 0.13 0.22 -0.07 -0.02 0.04 10 6 -0.06 -0.04 0.02 -0.08 -0.02 0.04 0.05 -0.02 -0.03 11 6 0.04 -0.07 -0.01 -0.06 0.05 0.03 0.05 0.01 -0.02 12 1 0.13 -0.09 -0.06 -0.48 0.10 0.25 -0.02 0.05 0.02 13 1 0.08 -0.42 -0.04 -0.09 0.15 0.05 -0.15 0.39 0.08 14 1 -0.27 0.03 0.20 0.29 -0.03 -0.17 -0.22 0.02 0.09 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 1 -0.06 0.45 -0.02 -0.01 -0.20 0.02 0.02 -0.12 -0.02 19 1 0.13 0.23 -0.02 0.04 0.17 -0.03 0.06 0.04 0.00 40 41 42 A A A Frequencies -- 1572.7477 1651.1107 1658.8226 Red. masses -- 8.3365 9.6260 9.8552 Frc consts -- 12.1493 15.4613 15.9777 IR Inten -- 140.3385 98.4236 18.0739 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 0.14 0.10 0.06 0.00 -0.18 -0.04 0.00 0.09 0.03 8 1 -0.09 -0.02 0.04 0.05 0.10 -0.02 0.19 -0.03 -0.10 9 1 -0.21 0.11 0.09 0.11 -0.02 -0.05 -0.09 -0.16 0.04 10 6 0.20 0.14 -0.14 -0.32 -0.12 0.14 0.18 0.06 -0.08 11 6 0.15 -0.25 -0.11 0.25 -0.26 -0.11 0.08 -0.08 -0.03 12 1 -0.22 0.01 0.10 -0.07 0.08 0.02 -0.01 0.18 0.00 13 1 -0.07 0.08 0.03 0.06 0.09 -0.03 0.17 -0.10 -0.09 14 1 0.07 -0.18 0.02 -0.08 -0.16 0.08 0.00 -0.05 0.02 15 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 16 8 0.04 0.05 0.02 0.01 0.00 0.01 0.00 0.00 0.00 17 16 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.22 0.06 0.05 0.19 0.07 -0.08 0.06 0.02 -0.03 19 1 0.15 -0.18 0.13 -0.15 0.14 0.05 0.10 -0.07 -0.04 43 44 45 A A A Frequencies -- 1734.2795 2707.7617 2709.9308 Red. masses -- 9.6141 1.0962 1.0939 Frc consts -- 17.0372 4.7356 4.7332 IR Inten -- 48.6749 34.7844 63.6425 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 0.00 -0.02 0.00 0.02 0.08 0.00 0.16 0.52 -0.03 8 1 -0.02 -0.27 0.01 0.00 0.00 0.00 -0.01 0.01 0.01 9 1 0.04 -0.18 -0.02 0.00 -0.01 0.00 -0.01 -0.05 0.01 10 6 -0.02 -0.01 0.01 0.00 -0.01 -0.01 0.03 -0.07 -0.04 11 6 0.01 -0.02 -0.01 -0.05 -0.05 0.05 0.01 0.01 -0.01 12 1 -0.11 -0.14 0.05 -0.01 -0.05 0.00 0.00 0.00 0.00 13 1 -0.09 -0.25 0.04 0.01 0.00 -0.01 0.00 0.00 0.00 14 1 -0.01 -0.02 0.00 0.03 0.59 -0.14 0.00 -0.09 0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.01 0.01 0.59 0.08 -0.49 -0.08 -0.01 0.07 19 1 -0.02 -0.01 -0.01 -0.07 0.06 0.07 -0.49 0.40 0.53 46 47 48 A A A Frequencies -- 2743.8964 2746.8357 2756.4937 Red. masses -- 1.0704 1.0698 1.0720 Frc consts -- 4.7482 4.7557 4.7993 IR Inten -- 62.5856 50.1949 71.8564 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 0.01 0.02 0.00 0.00 0.00 0.00 -0.02 -0.10 0.00 8 1 0.35 -0.33 -0.17 -0.45 0.43 0.23 -0.25 0.23 0.12 9 1 0.08 0.34 -0.04 -0.08 -0.35 0.04 0.17 0.75 -0.08 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 1 0.12 0.67 -0.06 0.11 0.62 -0.06 0.02 0.11 -0.01 13 1 -0.32 -0.09 0.16 -0.06 -0.02 0.03 0.40 0.12 -0.20 14 1 0.00 0.01 0.00 0.00 -0.03 0.01 -0.01 -0.08 0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.04 0.01 -0.03 0.04 0.01 -0.04 0.05 0.01 -0.04 19 1 -0.02 0.01 0.02 0.02 -0.01 -0.02 -0.06 0.06 0.07 49 50 51 A A A Frequencies -- 2761.2249 2765.5649 2776.0103 Red. masses -- 1.0566 1.0746 1.0549 Frc consts -- 4.7463 4.8425 4.7895 IR Inten -- 225.1420 209.4402 111.9909 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 0.03 0.11 0.00 0.06 0.23 0.00 0.19 0.76 -0.01 8 1 -0.13 0.13 0.07 0.22 -0.21 -0.11 -0.08 0.08 0.04 9 1 0.04 0.19 -0.02 -0.05 -0.25 0.03 0.04 0.17 -0.02 10 6 0.00 -0.01 0.00 -0.01 -0.01 0.01 -0.04 -0.04 0.03 11 6 0.03 -0.05 -0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 12 1 -0.01 -0.04 0.00 0.05 0.30 -0.03 -0.01 -0.08 0.01 13 1 -0.18 -0.05 0.09 0.65 0.19 -0.33 -0.11 -0.03 0.05 14 1 0.07 0.69 -0.19 0.02 0.21 -0.06 -0.02 -0.17 0.05 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.44 -0.10 0.37 -0.13 -0.03 0.11 0.10 0.02 -0.09 19 1 0.03 -0.03 -0.04 0.09 -0.09 -0.10 0.29 -0.28 -0.33 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.311702612.332863048.84244 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): 2.01128 0.69085 0.59194 1 imaginary frequencies ignored. Zero-point vibrational energy 346300.7 (Joules/Mol) 82.76786 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.11 138.11 155.05 227.80 314.07 (Kelvin) 344.26 419.83 437.37 500.75 603.77 628.10 644.94 704.12 803.14 1017.96 1025.38 1075.46 1170.86 1183.21 1230.82 1285.38 1291.80 1360.33 1374.94 1384.94 1418.19 1497.12 1522.24 1591.81 1678.93 1695.67 1718.54 1829.32 1873.17 1902.91 1956.26 1988.64 2083.47 2262.83 2375.58 2386.67 2495.24 3895.86 3898.98 3947.85 3952.08 3965.97 3972.78 3979.03 3994.05 Zero-point correction= 0.131899 (Hartree/Particle) Thermal correction to Energy= 0.142126 Thermal correction to Enthalpy= 0.143071 Thermal correction to Gibbs Free Energy= 0.095805 Sum of electronic and zero-point Energies= 0.128171 Sum of electronic and thermal Energies= 0.138399 Sum of electronic and thermal Enthalpies= 0.139343 Sum of electronic and thermal Free Energies= 0.092077 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.186 38.224 99.479 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 0.857092D-44 -44.066973 -101.467955 Total V=0 0.400144D+17 16.602216 38.228015 Vib (Bot) 0.104620D-57 -57.980387 -133.504774 Vib (Bot) 1 0.312147D+01 0.494360 1.138305 Vib (Bot) 2 0.213954D+01 0.330321 0.760591 Vib (Bot) 3 0.190143D+01 0.279081 0.642608 Vib (Bot) 4 0.127751D+01 0.106363 0.244909 Vib (Bot) 5 0.906809D+00 -0.042484 -0.097823 Vib (Bot) 6 0.819765D+00 -0.086311 -0.198738 Vib (Bot) 7 0.654714D+00 -0.183948 -0.423557 Vib (Bot) 8 0.624189D+00 -0.204684 -0.471302 Vib (Bot) 9 0.530781D+00 -0.275084 -0.633405 Vib (Bot) 10 0.418541D+00 -0.378262 -0.870981 Vib (Bot) 11 0.397080D+00 -0.401122 -0.923618 Vib (Bot) 12 0.383107D+00 -0.416680 -0.959441 Vib (Bot) 13 0.338982D+00 -0.469823 -1.081807 Vib (Bot) 14 0.278913D+00 -0.554531 -1.276854 Vib (V=0) 0.488430D+03 2.688802 6.191196 Vib (V=0) 1 0.366127D+01 0.563631 1.297809 Vib (V=0) 2 0.269719D+01 0.430911 0.992210 Vib (V=0) 3 0.246607D+01 0.392006 0.902628 Vib (V=0) 4 0.187187D+01 0.272275 0.626937 Vib (V=0) 5 0.153552D+01 0.186256 0.428870 Vib (V=0) 6 0.146022D+01 0.164417 0.378584 Vib (V=0) 7 0.132380D+01 0.121823 0.280508 Vib (V=0) 8 0.129976D+01 0.113862 0.262178 Vib (V=0) 9 0.122920D+01 0.089622 0.206362 Vib (V=0) 10 0.115206D+01 0.061473 0.141548 Vib (V=0) 11 0.113849D+01 0.056330 0.129705 Vib (V=0) 12 0.112990D+01 0.053039 0.122127 Vib (V=0) 13 0.110408D+01 0.042999 0.099010 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 0.956973D+06 5.980900 13.771531 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000895 0.000000660 -0.000000447 2 6 -0.000000454 0.000000260 0.000000839 3 6 0.000003272 0.000001406 -0.000002027 4 6 0.000001907 -0.000004094 -0.000000262 5 6 -0.000000107 0.000001090 0.000000932 6 6 -0.000000072 -0.000001317 0.000000063 7 1 0.000001058 -0.000001262 0.000001131 8 1 -0.000000091 0.000000019 0.000000036 9 1 0.000000018 0.000000161 -0.000000091 10 6 -0.000003889 -0.000002703 0.000001929 11 6 -0.000001065 0.000001131 -0.000002146 12 1 -0.000000113 -0.000000094 -0.000000030 13 1 0.000000063 -0.000000003 -0.000000084 14 1 -0.000000855 0.000001070 0.000001056 15 8 0.000000529 0.000000138 0.000000210 16 8 -0.000000879 0.000002169 -0.000000050 17 16 -0.000000987 0.000000837 -0.000002134 18 1 -0.000000103 0.000000183 -0.000000151 19 1 0.000000870 0.000000351 0.000001226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004094 RMS 0.000001313 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 0.000008711 RMS 0.000002101 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 --- -0.04656 0.00552 0.00701 0.00865 0.01086 Eigenvalues --- 0.01497 0.01726 0.01966 0.02277 0.02299 Eigenvalues --- 0.02521 0.02690 0.02820 0.03043 0.03253 Eigenvalues --- 0.03491 0.06192 0.07603 0.07985 0.08865 Eigenvalues --- 0.09862 0.10364 0.10809 0.10943 0.11154 Eigenvalues --- 0.11249 0.13814 0.14800 0.14982 0.16397 Eigenvalues --- 0.19369 0.22337 0.25543 0.26235 0.26445 Eigenvalues --- 0.26658 0.27211 0.27429 0.27738 0.28039 Eigenvalues --- 0.30882 0.40265 0.41083 0.43442 0.45176 Eigenvalues --- 0.49210 0.62199 0.64063 0.67297 0.70976 Eigenvalues --- 0.92286 Eigenvalue 1 is -4.66D-02 should be greater than 0.000000 Eigenvector: R16 D20 D27 D18 D30 1 -0.69500 -0.31197 0.28437 -0.25508 0.24061 R20 R19 A29 R7 R9 1 -0.16529 0.16027 -0.14718 0.12456 0.11184 Angle between quadratic step and forces= 65.21 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00003214 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 0.00000 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 2.76110 0.00000 0.00000 0.00000 0.00000 2.76110 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75785 0.00000 0.00000 0.00001 0.00001 2.75786 R7 2.59240 0.00000 0.00000 -0.00001 -0.00001 2.59239 R8 2.75657 0.00000 0.00000 0.00000 0.00000 2.75657 R9 2.58992 0.00001 0.00000 0.00000 0.00000 2.58992 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 2.04580 0.00000 0.00000 0.00000 0.00000 2.04580 R14 2.05049 0.00000 0.00000 0.00000 0.00000 2.05049 R15 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R16 3.92608 0.00000 0.00000 0.00001 0.00001 3.92609 R17 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R18 2.69828 0.00000 0.00000 -0.00001 -0.00001 2.69827 R19 2.74753 0.00000 0.00000 -0.00001 -0.00001 2.74751 R20 4.17117 0.00000 0.00000 -0.00004 -0.00004 4.17113 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 2.05097 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 2.06224 0.00000 0.00000 0.00000 0.00000 2.06225 A11 2.11016 0.00001 0.00000 0.00000 0.00000 2.11016 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 0.00000 0.00000 2.04202 A15 2.11724 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 2.12639 0.00000 0.00000 0.00000 0.00000 2.12639 A20 2.14665 0.00000 0.00000 0.00000 0.00000 2.14665 A21 1.94797 0.00000 0.00000 0.00001 0.00001 1.94798 A22 2.13120 0.00000 0.00000 0.00002 0.00002 2.13122 A23 1.67301 0.00001 0.00000 0.00004 0.00004 1.67305 A24 2.16439 0.00000 0.00000 -0.00001 -0.00001 2.16438 A25 1.72904 -0.00001 0.00000 -0.00001 -0.00001 1.72902 A26 1.97824 0.00000 0.00000 -0.00001 -0.00001 1.97822 A27 2.12825 0.00000 0.00000 -0.00001 -0.00001 2.12824 A28 1.87625 0.00000 0.00000 0.00000 0.00000 1.87625 A29 2.24697 0.00000 0.00000 0.00001 0.00001 2.24698 D1 -0.02012 0.00000 0.00000 0.00000 0.00000 -0.02013 D2 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D3 3.12234 0.00000 0.00000 0.00000 0.00000 3.12234 D4 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D5 0.00485 0.00000 0.00000 -0.00001 -0.00001 0.00484 D6 -3.13480 0.00000 0.00000 -0.00001 -0.00001 -3.13481 D7 -3.13758 0.00000 0.00000 0.00000 0.00000 -3.13759 D8 0.00595 0.00000 0.00000 0.00000 0.00000 0.00595 D9 0.01003 0.00000 0.00000 0.00001 0.00001 0.01004 D10 3.02979 0.00000 0.00000 0.00004 0.00004 3.02983 D11 3.13209 0.00000 0.00000 0.00001 0.00001 3.13211 D12 -0.13133 0.00000 0.00000 0.00004 0.00004 -0.13129 D13 0.01409 0.00000 0.00000 -0.00002 -0.00002 0.01407 D14 3.02250 0.00000 0.00000 0.00000 0.00000 3.02249 D15 -3.00423 0.00000 0.00000 -0.00005 -0.00005 -3.00427 D16 0.00418 0.00000 0.00000 -0.00003 -0.00003 0.00415 D17 0.03359 0.00000 0.00000 -0.00001 -0.00001 0.03358 D18 2.77226 0.00000 0.00000 0.00002 0.00002 2.77228 D19 3.04828 0.00000 0.00000 0.00001 0.00001 3.04829 D20 -0.49624 0.00000 0.00000 0.00005 0.00005 -0.49619 D21 -0.02954 0.00000 0.00000 0.00001 0.00001 -0.02953 D22 3.12321 0.00000 0.00000 0.00001 0.00001 3.12322 D23 -3.03852 0.00000 0.00000 0.00000 0.00000 -3.03852 D24 0.11423 0.00000 0.00000 -0.00001 -0.00001 0.11423 D25 -2.90378 0.00000 0.00000 -0.00003 -0.00003 -2.90381 D26 -1.07888 -0.00001 0.00000 -0.00001 -0.00001 -1.07889 D27 0.39426 0.00000 0.00000 -0.00001 -0.00001 0.39425 D28 0.10152 0.00000 0.00000 -0.00001 -0.00001 0.10151 D29 1.92642 0.00000 0.00000 0.00000 0.00000 1.92643 D30 -2.88362 0.00000 0.00000 0.00001 0.00001 -2.88361 D31 0.02043 0.00000 0.00000 0.00000 0.00000 0.02043 D32 -3.12319 0.00000 0.00000 0.00000 0.00000 -3.12319 D33 -3.13281 0.00000 0.00000 0.00000 0.00000 -3.13280 D34 0.00677 0.00000 0.00000 0.00000 0.00000 0.00677 D35 0.98848 0.00000 0.00000 -0.00004 -0.00004 0.98844 D36 -3.13260 0.00000 0.00000 -0.00001 -0.00001 -3.13261 D37 1.82041 0.00000 0.00000 0.00000 0.00000 1.82042 D38 1.33186 0.00000 0.00000 0.00000 0.00000 1.33185 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000114 0.001800 YES RMS Displacement 0.000032 0.001200 YES Predicted change in Energy=-6.677525D-10 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(1,8) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4611 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3718 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3705 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0877 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0826 -DE/DX = 0.0 ! ! R14 R(10,19) 1.0851 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0838 -DE/DX = 0.0 ! ! R16 R(11,16) 2.0776 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0839 -DE/DX = 0.0 ! ! R18 R(15,17) 1.4279 -DE/DX = 0.0 ! ! R19 R(16,17) 1.4539 -DE/DX = 0.0 ! ! R20 R(16,18) 2.2073 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8245 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5297 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6458 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6094 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3787 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0022 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5123 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4945 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.6113 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.1579 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.9031 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4925 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6887 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9989 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3092 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1831 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.9391 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8777 -DE/DX = 0.0 ! ! A19 A(3,10,7) 121.833 -DE/DX = 0.0 ! ! A20 A(3,10,19) 122.9938 -DE/DX = 0.0 ! ! A21 A(7,10,19) 111.6103 -DE/DX = 0.0 ! ! A22 A(4,11,14) 122.1088 -DE/DX = 0.0 ! ! A23 A(4,11,16) 95.8565 -DE/DX = 0.0 ! ! A24 A(4,11,18) 124.0102 -DE/DX = 0.0 ! ! A25 A(14,11,16) 99.0665 -DE/DX = 0.0 ! ! A26 A(14,11,18) 113.3447 -DE/DX = 0.0 ! ! A27 A(11,16,17) 121.9397 -DE/DX = 0.0 ! ! A28 A(17,16,18) 107.5015 -DE/DX = 0.0 ! ! A29 A(15,17,16) 128.7418 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.1531 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.9852 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 178.8969 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0648 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.2778 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.611 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7703 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.3409 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.5747 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 173.5943 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.4557 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -7.5247 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8072 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 173.1763 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -172.1296 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.2395 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 1.9246 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) 158.8387 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) 174.6534 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) -28.4325 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.6927 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 178.9468 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -174.0943 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 6.5451 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -166.3744 -DE/DX = 0.0 ! ! D26 D(3,4,11,16) -61.8153 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) 22.5896 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 5.8169 -DE/DX = 0.0 ! ! D29 D(5,4,11,16) 110.376 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -165.2192 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.1703 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -178.9454 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.4966 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.3877 -DE/DX = 0.0 ! ! D35 D(4,11,16,17) 56.6357 -DE/DX = 0.0 ! ! D36 D(14,11,16,17) -179.4849 -DE/DX = 0.0 ! ! D37 D(11,16,17,15) 104.302 -DE/DX = 0.0 ! ! D38 D(18,16,17,15) 76.3099 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-284|Freq|RPM6|ZDO|C8H8O2S1|EO1013|16-Dec-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,2.76620357,-1.13854831,-0.43288666|C,1.61308 457,-1.55420131,0.14292034|C,0.63216657,-0.60527531,0.66463034|C,0.932 97557,0.81660869,0.53201434|C,2.17800657,1.19844669,-0.12521166|C,3.05 809157,0.27262069,-0.57473966|H,-0.84214943,-2.09434431,1.14387034|H,3 .50525157,-1.84793831,-0.80574966|H,1.38445057,-2.61333631,0.25443934| C,-0.58405243,-1.04315631,1.12399034|C,0.00476157,1.76688669,0.8692613 4|H,2.37546557,2.26594369,-0.22987566|H,3.99507157,0.55394369,-1.05008 266|H,0.11429857,2.80636369,0.58278934|O,-3.20741043,-0.65021131,-0.14 931466|O,-1.41180443,1.18759869,-0.53578866|S,-1.93639643,-0.16747831, 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Dec 16 17:42:29 2017.