Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8128. 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. 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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 20-Oct-2017 ****************************************** %chk=H:\Computational lab\Y3 Transition States\Exercise 3\so2_optfreq_PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 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=1,24=100,25=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; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O 0.62047 0.26981 -0.00459 S -0.84913 0.26981 -0.00459 O -1.96949 -0.73735 0.0033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4696 estimate D2E/DX2 ! ! R2 R(2,3) 1.5065 estimate D2E/DX2 ! ! A1 A(1,2,3) 138.0448 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.620474 0.269814 -0.004591 2 16 0 -0.849126 0.269814 -0.004591 3 8 0 -1.969487 -0.737348 0.003304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 S 1.469600 0.000000 3 O 2.778909 1.506534 0.000000 Stoichiometry O2S Framework group CS[SG(O2S)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.388497 -0.214949 0.000000 2 16 0 0.000000 0.266506 0.000000 3 8 0 -1.388497 -0.318062 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 111.4110394 8.1821847 7.6223859 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom O1 Shell 1 SP 6 bf 1 - 4 2.623879895641 -0.406195246356 0.000000000000 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom S2 Shell 2 SPD 6 bf 5 - 13 0.000000000000 0.503623055566 0.000000000000 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O3 Shell 3 SP 6 bf 14 - 17 -2.623879895641 -0.601050864776 0.000000000000 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 13 symmetry adapted cartesian basis functions of A' symmetry. There are 5 symmetry adapted cartesian basis functions of A" symmetry. There are 12 symmetry adapted basis functions of A' symmetry. There are 5 symmetry adapted basis functions of A" symmetry. 17 basis functions, 108 primitive gaussians, 18 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 53.1941989294 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= 17 RedAO= T EigKep= 1.41D+00 NBF= 12 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 12 5 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A") (A') (A') Virtual (A") (A') (A") (A') (A') (A") (A') (A') The electronic state of the initial guess is 1-A'. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872476. 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. Fock symm off for IB=2 I1= 1 I= 13 J= 6 Cut=1.00D-07 Err=2.30D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.876237591872E-01 A.U. after 16 cycles NFock= 15 Conv=0.24D-08 -V/T= 0.9882 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -1.14507 -1.08057 -0.76451 -0.56307 -0.54370 Alpha occ. eigenvalues -- -0.53004 -0.43366 -0.43358 -0.37312 Alpha virt. eigenvalues -- -0.04689 -0.01426 0.08476 0.24015 0.25746 Alpha virt. eigenvalues -- 0.25909 0.27070 0.29393 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.14507 -1.08057 -0.76451 -0.56307 -0.54370 1 1 O 1S 0.57835 -0.47850 -0.52111 0.32500 0.00000 2 1PX -0.27925 0.09727 -0.26550 0.47412 0.00000 3 1PY 0.07103 -0.05874 0.09532 -0.29073 0.00000 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.59987 5 2 S 1S 0.62020 0.14564 0.54707 0.00335 0.00000 6 1PX 0.11762 -0.45070 -0.00826 -0.41508 0.00000 7 1PY -0.19097 -0.05899 0.04042 -0.05264 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.61688 9 1D 0 -0.06189 -0.01181 0.00512 0.00143 0.00000 10 1D+1 0.00000 0.00000 0.00000 0.00000 0.01825 11 1D-1 0.00000 0.00000 0.00000 0.00000 -0.04022 12 1D+2 0.08495 0.01187 -0.00607 -0.01162 0.00000 13 1D-2 -0.01253 0.06418 0.00106 0.06531 0.00000 14 3 O 1S 0.31064 0.68849 -0.52376 -0.32889 0.00000 15 1PX 0.19324 0.20642 0.24841 0.48152 0.00000 16 1PY 0.04993 0.09629 0.10855 0.25604 0.00000 17 1PZ 0.00000 0.00000 0.00000 0.00000 0.50761 6 7 8 9 10 O O O O V Eigenvalues -- -0.53004 -0.43366 -0.43358 -0.37312 -0.04689 1 1 O 1S 0.09409 0.00000 0.00438 0.01274 0.00000 2 1PX 0.29002 0.00000 -0.30840 0.36139 0.00000 3 1PY 0.53377 0.00000 -0.57314 -0.36780 0.00000 4 1PZ 0.00000 -0.65286 0.00000 0.00000 -0.43642 5 2 S 1S 0.15181 0.00000 0.01338 0.47504 0.00000 6 1PX -0.03845 0.00000 -0.06512 -0.00028 0.00000 7 1PY 0.56768 0.00000 0.03995 0.29600 0.00000 8 1PZ 0.00000 0.03810 0.00000 0.00000 0.78543 9 1D 0 -0.00784 0.00000 0.00147 0.19063 0.00000 10 1D+1 0.00000 -0.19222 0.00000 0.00000 -0.01079 11 1D-1 0.00000 -0.00605 0.00000 0.00000 0.07367 12 1D+2 0.09023 0.00000 0.00958 -0.32602 0.00000 13 1D-2 0.02665 0.00000 -0.18631 -0.01760 0.00000 14 3 O 1S 0.05511 0.00000 0.00535 0.01884 0.00000 15 1PX -0.21138 0.00000 -0.39546 -0.33458 0.00000 16 1PY 0.46767 0.00000 0.61575 -0.40675 0.00000 17 1PZ 0.00000 0.73166 0.00000 0.00000 -0.43254 11 12 13 14 15 V V V V V Eigenvalues -- -0.01426 0.08476 0.24015 0.25746 0.25909 1 1 O 1S 0.08928 -0.17254 -0.07323 0.00000 0.02734 2 1PX -0.36860 0.27332 0.20237 0.00000 -0.09144 3 1PY -0.24010 -0.24115 -0.18187 0.00000 -0.00380 4 1PZ 0.00000 0.00000 0.00000 0.05668 0.00000 5 2 S 1S -0.15879 -0.00426 0.13635 0.00000 -0.04535 6 1PX -0.03446 0.75293 0.00978 0.00000 -0.00179 7 1PY 0.73494 0.03254 -0.02305 0.00000 0.04955 8 1PZ 0.00000 0.00000 0.00000 -0.03306 0.00000 9 1D 0 -0.15919 0.00799 -0.25552 0.00000 0.93180 10 1D+1 0.00000 0.00000 0.00000 -0.02819 0.00000 11 1D-1 0.00000 0.00000 0.00000 0.99603 0.00000 12 1D+2 0.09018 -0.03521 0.86776 0.00000 0.32927 13 1D-2 -0.00697 0.29608 0.09641 0.00000 0.00132 14 3 O 1S 0.07961 0.16752 -0.06427 0.00000 0.02569 15 1PX 0.38185 0.28719 -0.19593 0.00000 0.09501 16 1PY -0.21520 0.26437 -0.17685 0.00000 0.00190 17 1PZ 0.00000 0.00000 0.00000 0.05312 0.00000 16 17 V V Eigenvalues -- 0.27070 0.29393 1 1 O 1S 0.00000 0.08044 2 1PX 0.00000 -0.21813 3 1PY 0.00000 -0.01799 4 1PZ -0.14230 0.00000 5 2 S 1S 0.00000 -0.00917 6 1PX 0.00000 -0.19176 7 1PY 0.00000 -0.00005 8 1PZ 0.00367 0.00000 9 1D 0 0.00000 0.02552 10 1D+1 0.98072 0.00000 11 1D-1 0.02900 0.00000 12 1D+2 0.00000 -0.08453 13 1D-2 0.00000 0.92667 14 3 O 1S 0.00000 -0.06613 15 1PX 0.00000 -0.19432 16 1PY 0.00000 0.01077 17 1PZ 0.13072 0.00000 Density Matrix: 1 2 3 4 5 1 1 O 1S 1.89936 2 1PX 0.22986 1.38508 3 1PY -0.06388 0.01989 1.70156 4 1PZ 0.00000 0.00000 0.00000 1.57216 5 2 S 1S 0.05081 -0.18222 -0.02939 0.00000 1.90807 6 1PX 0.29836 -0.52492 0.34324 0.00000 -0.01088 7 1PY -0.12607 0.54237 0.36061 0.00000 0.24446 8 1PZ 0.00000 0.00000 0.00000 0.69035 0.00000 9 1D 0 -0.06129 0.16324 -0.15754 0.00000 0.10417 10 1D+1 0.00000 0.00000 0.00000 0.27289 0.00000 11 1D-1 0.00000 0.00000 0.00000 -0.04035 0.00000 12 1D+2 0.09443 -0.24215 0.34143 0.00000 -0.17997 13 1D-2 -0.03163 0.19850 0.20787 0.00000 -0.00886 14 3 O 1S 0.04342 -0.03102 0.09347 0.00000 0.04535 15 1PX 0.02830 0.13641 0.24434 0.00000 0.18220 16 1PY 0.10192 -0.22653 -0.03976 0.00000 -0.01750 17 1PZ 0.00000 0.00000 0.00000 -0.34636 0.00000 6 7 8 9 10 6 1PX 0.79009 7 1PY 0.00225 0.91164 8 1PZ 0.00000 0.00000 0.76398 9 1D 0 -0.00488 0.12936 0.00000 0.08080 10 1D+1 0.00000 0.00000 0.00787 0.00000 0.07456 11 1D-1 0.00000 0.00000 -0.05008 0.00000 0.00086 12 1D+2 0.01102 -0.12291 0.00000 -0.13657 0.00000 13 1D-2 -0.09280 -0.00462 0.00000 -0.00744 0.00000 14 3 O 1S -0.27079 -0.13344 0.00000 -0.05468 0.00000 15 1PX -0.47651 -0.59843 0.00000 -0.15028 0.00000 16 1PY -0.40534 0.29077 0.00000 -0.16721 0.00000 17 1PZ 0.00000 0.00000 0.68202 0.00000 -0.26275 11 12 13 14 15 11 1D-1 0.00331 12 1D+2 0.00000 0.24410 13 1D-2 0.00000 0.01058 0.08854 14 3 O 1S 0.00000 0.08088 0.03681 1.91287 15 1PX 0.00000 0.19597 0.23293 -0.21279 1.37308 16 1PY 0.00000 0.36492 -0.14541 -0.07572 -0.05298 17 1PZ -0.04968 0.00000 0.00000 0.00000 0.00000 16 17 16 1PY 1.70481 17 1PZ 0.00000 1.58599 Full Mulliken population analysis: 1 2 3 4 5 1 1 O 1S 1.89936 2 1PX 0.00000 1.38508 3 1PY 0.00000 0.00000 1.70156 4 1PZ 0.00000 0.00000 0.00000 1.57216 5 2 S 1S 0.00000 0.00000 0.00000 0.00000 1.90807 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 10 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 11 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 12 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 13 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 14 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.79009 7 1PY 0.00000 0.91164 8 1PZ 0.00000 0.00000 0.76398 9 1D 0 0.00000 0.00000 0.00000 0.08080 10 1D+1 0.00000 0.00000 0.00000 0.00000 0.07456 11 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 12 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 13 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 14 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1D-1 0.00331 12 1D+2 0.00000 0.24410 13 1D-2 0.00000 0.00000 0.08854 14 3 O 1S 0.00000 0.00000 0.00000 1.91287 15 1PX 0.00000 0.00000 0.00000 0.00000 1.37308 16 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 16 1PY 1.70481 17 1PZ 0.00000 1.58599 Gross orbital populations: 1 1 1 O 1S 1.89936 2 1PX 1.38508 3 1PY 1.70156 4 1PZ 1.57216 5 2 S 1S 1.90807 6 1PX 0.79009 7 1PY 0.91164 8 1PZ 0.76398 9 1D 0 0.08080 10 1D+1 0.07456 11 1D-1 0.00331 12 1D+2 0.24410 13 1D-2 0.08854 14 3 O 1S 1.91287 15 1PX 1.37308 16 1PY 1.70481 17 1PZ 1.58599 Condensed to atoms (all electrons): 1 2 3 1 O 6.558158 0.000000 0.000000 2 S 0.000000 4.865101 0.000000 3 O 0.000000 0.000000 6.576741 Mulliken charges: 1 1 O -0.558158 2 S 1.134899 3 O -0.576741 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.558158 2 S 1.134899 3 O -0.576741 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1307 Y= 2.2528 Z= 0.0000 Tot= 2.2566 N-N= 5.319419892944D+01 E-N=-8.740884691048D+01 KE=-7.420174814522D+00 Symmetry A' KE=-6.374586805472D+00 Symmetry A" KE=-1.045588009050D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.145075 -0.809409 2 O -1.080565 -0.787554 3 O -0.764506 -0.548949 4 O -0.563065 -0.328159 5 O -0.543701 -0.310173 6 O -0.530035 -0.307297 7 O -0.433662 -0.212621 8 O -0.433578 -0.210867 9 O -0.373124 -0.195059 10 V -0.046893 -0.083027 11 V -0.014257 -0.048888 12 V 0.084760 0.028964 13 V 0.240148 0.010624 14 V 0.257456 -0.064316 15 V 0.259092 -0.056321 16 V 0.270703 -0.048390 17 V 0.293934 -0.000959 Total kinetic energy from orbitals=-7.420174814522D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 8 -0.059224691 -0.005289219 0.000041461 2 16 -0.007842304 -0.048063512 0.000376763 3 8 0.067066995 0.053352731 -0.000418224 ------------------------------------------------------------------- Cartesian Forces: Max 0.067066995 RMS 0.038372382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.085545591 RMS 0.060666821 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.87694 R2 0.00000 0.74553 A1 0.00000 0.00000 0.25000 ITU= 0 Eigenvalues --- 0.25000 0.74553 0.87694 RFO step: Lambda=-1.43815544D-02 EMin= 2.50000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.09380529 RMS(Int)= 0.00140573 Iteration 2 RMS(Cart)= 0.00129310 RMS(Int)= 0.00000103 Iteration 3 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.80D-15 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77714 -0.05922 0.00000 -0.06645 -0.06645 2.71070 R2 2.84694 -0.08555 0.00000 -0.11257 -0.11257 2.73436 A1 2.40934 -0.01469 0.00000 -0.05556 -0.05556 2.35377 Item Value Threshold Converged? Maximum Force 0.085546 0.000450 NO RMS Force 0.060667 0.000300 NO Maximum Displacement 0.114772 0.001800 NO RMS Displacement 0.093621 0.001200 NO Predicted change in Energy=-7.335852D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.572281 0.242027 -0.004373 2 16 0 -0.861669 0.279441 -0.004666 3 8 0 -1.908752 -0.719187 0.003162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 S 1.434438 0.000000 3 O 2.660736 1.446963 0.000000 Stoichiometry O2S Framework group CS[SG(O2S)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.330268 -0.260171 0.000000 2 16 0 0.000000 0.276486 0.000000 3 8 0 -1.330268 -0.292802 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 103.3761075 8.9259729 8.2165204 Standard basis: VSTO-6G (5D, 7F) There are 13 symmetry adapted cartesian basis functions of A' symmetry. There are 5 symmetry adapted cartesian basis functions of A" symmetry. There are 12 symmetry adapted basis functions of A' symmetry. There are 5 symmetry adapted basis functions of A" symmetry. 17 basis functions, 108 primitive gaussians, 18 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 53.8450033701 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= 17 RedAO= T EigKep= 1.41D+00 NBF= 12 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 12 5 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\Exercise 3\so2_optfreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999934 0.000000 0.000000 0.011507 Ang= 1.32 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872476. 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. Fock symm off for IB=2 I1= 1 I= 13 J= 9 Cut=1.00D-07 Err=5.67D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.979572471933E-01 A.U. after 14 cycles NFock= 13 Conv=0.31D-08 -V/T= 0.9870 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 8 -0.025739831 -0.000044366 0.000000348 2 16 -0.001327994 -0.024790360 0.000194328 3 8 0.027067825 0.024834726 -0.000194676 ------------------------------------------------------------------- Cartesian Forces: Max 0.027067825 RMS 0.017089220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036728262 RMS 0.025914976 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.03D-02 DEPred=-7.34D-03 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 1.42D-01 DXNew= 5.0454D-01 4.2611D-01 Trust test= 1.41D+00 RLast= 1.42D-01 DXMaxT set to 4.26D-01 The second derivative matrix: R1 R2 A1 R1 0.76909 R2 -0.15307 0.52838 A1 -0.00678 -0.00889 0.25559 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.25498 0.45463 0.84346 RFO step: Lambda=-2.90469408D-04 EMin= 2.54978437D-01 Quartic linear search produced a step of 0.59000. Iteration 1 RMS(Cart)= 0.04547809 RMS(Int)= 0.00001756 Iteration 2 RMS(Cart)= 0.00002084 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.78D-15 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71070 -0.02573 -0.03920 -0.00436 -0.04356 2.66714 R2 2.73436 -0.03673 -0.06642 -0.00539 -0.07180 2.66256 A1 2.35377 -0.00194 -0.03278 0.03204 -0.00074 2.35304 Item Value Threshold Converged? Maximum Force 0.036728 0.000450 NO RMS Force 0.025915 0.000300 NO Maximum Displacement 0.051256 0.001800 NO RMS Displacement 0.045472 0.001200 NO Predicted change in Energy=-2.147047D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.547216 0.235210 -0.004319 2 16 0 -0.863727 0.270619 -0.004597 3 8 0 -1.881629 -0.703549 0.003039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 S 1.411388 0.000000 3 O 2.603960 1.408966 0.000000 Stoichiometry O2S Framework group CS[SG(O2S)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.301976 -0.274006 0.000000 2 16 0 0.000000 0.270854 0.000000 3 8 0 -1.301976 -0.267702 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 107.7031217 9.3195791 8.5773765 Standard basis: VSTO-6G (5D, 7F) There are 13 symmetry adapted cartesian basis functions of A' symmetry. There are 5 symmetry adapted cartesian basis functions of A" symmetry. There are 12 symmetry adapted basis functions of A' symmetry. There are 5 symmetry adapted basis functions of A" symmetry. 17 basis functions, 108 primitive gaussians, 18 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 54.2440786573 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= 17 RedAO= T EigKep= 1.41D+00 NBF= 12 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 12 5 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\Exercise 3\so2_optfreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.000000 0.000000 0.006758 Ang= 0.77 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872476. 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. Fock symm off for IB=2 I1= 1 I= 13 J= 9 Cut=1.00D-07 Err=3.09D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.999481318726E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 0.9869 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 8 -0.002673887 0.001845385 -0.000014466 2 16 0.003676813 -0.003350482 0.000026264 3 8 -0.001002925 0.001505096 -0.000011798 ------------------------------------------------------------------- Cartesian Forces: Max 0.003676813 RMS 0.002070212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004741574 RMS 0.003161082 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.99D-03 DEPred=-2.15D-03 R= 9.27D-01 TightC=F SS= 1.41D+00 RLast= 8.40D-02 DXNew= 7.1664D-01 2.5196D-01 Trust test= 9.27D-01 RLast= 8.40D-02 DXMaxT set to 4.26D-01 The second derivative matrix: R1 R2 A1 R1 0.75847 R2 -0.14006 0.59139 A1 0.03911 0.06649 0.27650 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.25347 0.53487 0.83801 RFO step: Lambda=-9.90058599D-05 EMin= 2.53469318D-01 Quartic linear search produced a step of 0.03541. Iteration 1 RMS(Cart)= 0.01252757 RMS(Int)= 0.00009758 Iteration 2 RMS(Cart)= 0.00010148 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.01D-16 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66714 -0.00272 -0.00154 -0.00362 -0.00516 2.66198 R2 2.66256 -0.00032 -0.00254 -0.00116 -0.00370 2.65886 A1 2.35304 0.00474 -0.00003 0.01879 0.01877 2.37180 Item Value Threshold Converged? Maximum Force 0.004742 0.000450 NO RMS Force 0.003161 0.000300 NO Maximum Displacement 0.015236 0.001800 NO RMS Displacement 0.012494 0.001200 NO Predicted change in Energy=-5.242865D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.548157 0.240317 -0.004359 2 16 0 -0.860325 0.262557 -0.004534 3 8 0 -1.885971 -0.700593 0.003016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 S 1.408657 0.000000 3 O 2.609664 1.407006 0.000000 Stoichiometry O2S Framework group CS[SG(O2S)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.304830 -0.266493 0.000000 2 16 0 0.000000 0.264293 0.000000 3 8 0 -1.304830 -0.262094 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 113.1162405 9.2788900 8.5754487 Standard basis: VSTO-6G (5D, 7F) There are 13 symmetry adapted cartesian basis functions of A' symmetry. There are 5 symmetry adapted cartesian basis functions of A" symmetry. There are 12 symmetry adapted basis functions of A' symmetry. There are 5 symmetry adapted basis functions of A" symmetry. 17 basis functions, 108 primitive gaussians, 18 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 54.2547538560 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= 17 RedAO= T EigKep= 1.41D+00 NBF= 12 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 12 5 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\Exercise 3\so2_optfreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000339 Ang= -0.04 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872476. 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. Fock symm off for IB=2 I1= 1 I= 13 J= 5 Cut=1.00D-07 Err=1.56D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100035803426 A.U. after 12 cycles NFock= 11 Conv=0.44D-08 -V/T= 0.9869 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 8 -0.001035711 0.001380747 -0.000010823 2 16 0.002402409 -0.001970989 0.000015450 3 8 -0.001366697 0.000590243 -0.000004627 ------------------------------------------------------------------- Cartesian Forces: Max 0.002402409 RMS 0.001284616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003631633 RMS 0.002210393 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -8.77D-05 DEPred=-5.24D-05 R= 1.67D+00 TightC=F SS= 1.41D+00 RLast= 1.98D-02 DXNew= 7.1664D-01 5.9435D-02 Trust test= 1.67D+00 RLast= 1.98D-02 DXMaxT set to 4.26D-01 The second derivative matrix: R1 R2 A1 R1 0.78233 R2 -0.08773 0.63253 A1 0.10922 0.05233 0.09950 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07471 0.60828 0.83137 RFO step: Lambda=-2.24628221D-05 EMin= 7.47137678D-02 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.03004521 RMS(Int)= 0.00053524 Iteration 2 RMS(Cart)= 0.00053529 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.75D-16 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66198 -0.00106 -0.01032 0.00247 -0.00785 2.65413 R2 2.65886 0.00059 -0.00741 0.00368 -0.00372 2.65513 A1 2.37180 0.00363 0.03753 0.00671 0.04425 2.41605 Item Value Threshold Converged? Maximum Force 0.003632 0.000450 NO RMS Force 0.002210 0.000300 NO Maximum Displacement 0.034836 0.001800 NO RMS Displacement 0.029858 0.001200 NO Predicted change in Energy=-9.001156D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.552079 0.252738 -0.004457 2 16 0 -0.852398 0.244122 -0.004389 3 8 0 -1.897821 -0.694579 0.002969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 S 1.404504 0.000000 3 O 2.626685 1.405035 0.000000 Stoichiometry O2S Framework group CS[SG(O2S)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.313342 -0.248506 0.000000 2 16 0 0.000000 0.249253 0.000000 3 8 0 -1.313342 -0.250000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 127.1788890 9.1590231 8.5437306 Standard basis: VSTO-6G (5D, 7F) There are 13 symmetry adapted cartesian basis functions of A' symmetry. There are 5 symmetry adapted cartesian basis functions of A" symmetry. There are 12 symmetry adapted basis functions of A' symmetry. There are 5 symmetry adapted basis functions of A" symmetry. 17 basis functions, 108 primitive gaussians, 18 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 54.2494979549 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= 17 RedAO= T EigKep= 1.41D+00 NBF= 12 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 12 5 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\Exercise 3\so2_optfreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001047 Ang= -0.12 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872476. 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. Fock symm off for IB=2 I1= 1 I= 13 J= 5 Cut=1.00D-07 Err=3.74D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100132949831 A.U. after 12 cycles NFock= 11 Conv=0.74D-08 -V/T= 0.9869 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 8 0.000542250 0.000304489 -0.000002387 2 16 -0.000332542 -0.000520785 0.000004082 3 8 -0.000209708 0.000216296 -0.000001696 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542250 RMS 0.000309001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000799331 RMS 0.000558306 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 5 DE= -9.71D-05 DEPred=-9.00D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 4.51D-02 DXNew= 7.1664D-01 1.3527D-01 Trust test= 1.08D+00 RLast= 4.51D-02 DXMaxT set to 4.26D-01 The second derivative matrix: R1 R2 A1 R1 0.77072 R2 -0.12576 0.58635 A1 0.08992 0.04018 0.08334 ITU= 1 1 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.06554 0.53520 0.83968 RFO step: Lambda=-1.16718924D-06 EMin= 6.55382174D-02 Quartic linear search produced a step of 0.25311. Iteration 1 RMS(Cart)= 0.00806554 RMS(Int)= 0.00003812 Iteration 2 RMS(Cart)= 0.00003753 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.73D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65413 0.00054 -0.00199 0.00113 -0.00085 2.65327 R2 2.65513 0.00001 -0.00094 -0.00004 -0.00099 2.65414 A1 2.41605 0.00080 0.01120 0.00065 0.01185 2.42790 Item Value Threshold Converged? Maximum Force 0.000799 0.000450 NO RMS Force 0.000558 0.000300 NO Maximum Displacement 0.009368 0.001800 NO RMS Displacement 0.008053 0.001200 NO Predicted change in Energy=-4.063705D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.553443 0.256105 -0.004483 2 16 0 -0.850507 0.239165 -0.004350 3 8 0 -1.901075 -0.692989 0.002957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 S 1.404053 0.000000 3 O 2.631634 1.404513 0.000000 Stoichiometry O2S Framework group CS[SG(O2S)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.315817 -0.244615 0.000000 2 16 0 0.000000 0.245274 0.000000 3 8 0 -1.315817 -0.245933 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 131.3392796 9.1246125 8.5318726 Standard basis: VSTO-6G (5D, 7F) There are 13 symmetry adapted cartesian basis functions of A' symmetry. There are 5 symmetry adapted cartesian basis functions of A" symmetry. There are 12 symmetry adapted basis functions of A' symmetry. There are 5 symmetry adapted basis functions of A" symmetry. 17 basis functions, 108 primitive gaussians, 18 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 54.2441939807 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= 17 RedAO= T EigKep= 1.41D+00 NBF= 12 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 12 5 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\Exercise 3\so2_optfreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000032 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872476. 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. Fock symm off for IB=2 I1= 1 I= 13 J= 5 Cut=1.00D-07 Err=1.07D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100137648375 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9869 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 8 0.000308550 0.000022274 -0.000000175 2 16 -0.000411204 -0.000138155 0.000001083 3 8 0.000102655 0.000115880 -0.000000908 ------------------------------------------------------------------- Cartesian Forces: Max 0.000411204 RMS 0.000184945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000308796 RMS 0.000201164 Search for a local minimum. Step number 6 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -4.70D-06 DEPred=-4.06D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.19D-02 DXNew= 7.1664D-01 3.5759D-02 Trust test= 1.16D+00 RLast= 1.19D-02 DXMaxT set to 4.26D-01 The second derivative matrix: R1 R2 A1 R1 0.75809 R2 -0.12480 0.59038 A1 0.06410 0.05407 0.07243 ITU= 1 1 1 1 Eigenvalues --- 0.05814 0.53684 0.82592 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.36961433D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.05527 -0.05527 Iteration 1 RMS(Cart)= 0.00043962 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.20D-15 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65327 0.00031 -0.00005 0.00036 0.00032 2.65359 R2 2.65414 -0.00015 -0.00005 -0.00019 -0.00025 2.65390 A1 2.42790 0.00005 0.00065 -0.00007 0.00058 2.42848 Item Value Threshold Converged? Maximum Force 0.000309 0.000450 YES RMS Force 0.000201 0.000300 YES Maximum Displacement 0.000512 0.001800 YES RMS Displacement 0.000440 0.001200 YES Predicted change in Energy=-8.230927D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4041 -DE/DX = 0.0003 ! ! R2 R(2,3) 1.4045 -DE/DX = -0.0002 ! ! A1 A(1,2,3) 139.1083 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.553443 0.256105 -0.004483 2 16 0 -0.850507 0.239165 -0.004350 3 8 0 -1.901075 -0.692989 0.002957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 S 1.404053 0.000000 3 O 2.631634 1.404513 0.000000 Stoichiometry O2S Framework group CS[SG(O2S)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.315817 -0.244615 0.000000 2 16 0 0.000000 0.245274 0.000000 3 8 0 -1.315817 -0.245933 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 131.3392796 9.1246125 8.5318726 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -1.19686 -1.12966 -0.74430 -0.56857 -0.55394 Alpha occ. eigenvalues -- -0.54778 -0.44873 -0.44787 -0.36035 Alpha virt. eigenvalues -- -0.02178 0.00743 0.10692 0.30006 0.30761 Alpha virt. eigenvalues -- 0.31066 0.32308 0.34853 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.19686 -1.12966 -0.74430 -0.56857 -0.55394 1 1 O 1S 0.45103 -0.58328 0.52146 0.00000 0.08421 2 1PX -0.25236 0.16074 0.27733 0.00000 0.22989 3 1PY 0.06302 -0.07891 -0.11702 0.00000 0.52033 4 1PZ 0.00000 0.00000 0.00000 0.55672 0.00000 5 2 S 1S 0.63678 0.00182 -0.51944 0.00000 0.11766 6 1PX 0.00156 -0.49621 0.00014 0.00000 0.00174 7 1PY -0.20247 -0.00079 -0.06819 0.00000 0.55894 8 1PZ 0.00000 0.00000 0.00000 0.61597 0.00000 9 1D 0 -0.07198 -0.00017 -0.01381 0.00000 -0.01876 10 1D+1 0.00000 0.00000 0.00000 0.00025 0.00000 11 1D-1 0.00000 0.00000 0.00000 -0.04438 0.00000 12 1D+2 0.09848 0.00017 0.01649 0.00000 0.11616 13 1D-2 -0.00017 0.07507 -0.00002 0.00000 0.00004 14 3 O 1S 0.44773 0.58587 0.52154 0.00000 0.08769 15 1PX 0.25128 0.16218 -0.27713 0.00000 -0.23473 16 1PY 0.06279 0.07940 -0.11723 0.00000 0.51616 17 1PZ 0.00000 0.00000 0.00000 0.55558 0.00000 6 7 8 9 10 O O O O V Eigenvalues -- -0.54778 -0.44873 -0.44787 -0.36035 -0.02178 1 1 O 1S 0.33414 0.00000 -0.00253 0.00913 0.00000 2 1PX 0.48822 0.00000 -0.35914 0.36834 0.00000 3 1PY -0.28302 0.00000 -0.58846 -0.34307 0.00000 4 1PZ 0.00000 -0.69065 0.00000 0.00000 -0.43263 5 2 S 1S 0.00071 0.00000 0.00009 0.51205 0.00000 6 1PX -0.36995 0.00000 -0.07145 -0.00002 0.00000 7 1PY 0.00266 0.00000 0.00045 0.29435 0.00000 8 1PZ 0.00000 0.00047 0.00000 0.00000 0.78696 9 1D 0 -0.00010 0.00000 -0.00001 0.19271 0.00000 10 1D+1 0.00000 -0.21127 0.00000 0.00000 -0.00016 11 1D-1 0.00000 -0.00009 0.00000 0.00000 0.07995 12 1D+2 0.00056 0.00000 0.00020 -0.32726 0.00000 13 1D-2 0.05399 0.00000 -0.20719 -0.00025 0.00000 14 3 O 1S -0.33318 0.00000 0.00265 0.00921 0.00000 15 1PX 0.48548 0.00000 -0.36015 -0.36801 0.00000 16 1PY 0.28879 0.00000 0.58905 -0.34344 0.00000 17 1PZ 0.00000 0.69164 0.00000 0.00000 -0.43258 11 12 13 14 15 V V V V V Eigenvalues -- 0.00743 0.10692 0.30006 0.30761 0.31066 1 1 O 1S 0.09711 -0.19813 -0.07821 0.00000 0.05569 2 1PX -0.35157 0.25949 0.16525 0.00000 -0.13865 3 1PY -0.25247 -0.25367 -0.17518 0.00000 0.03964 4 1PZ 0.00000 0.00000 0.00000 0.05953 0.00000 5 2 S 1S -0.15786 -0.00008 0.12908 0.00000 -0.08405 6 1PX -0.00049 0.75968 0.00009 0.00000 -0.00003 7 1PY 0.74310 0.00047 -0.00815 0.00000 0.05504 8 1PZ 0.00000 0.00000 0.00000 -0.03573 0.00000 9 1D 0 -0.15474 0.00008 -0.00811 0.00000 0.96599 10 1D+1 0.00000 0.00000 0.00000 -0.00028 0.00000 11 1D-1 0.00000 0.00000 0.00000 0.99581 0.00000 12 1D+2 0.07373 -0.00043 0.92468 0.00000 0.09469 13 1D-2 -0.00012 0.28421 0.00132 0.00000 -0.00038 14 3 O 1S 0.09695 0.19808 -0.07810 0.00000 0.05565 15 1PX 0.35176 0.25970 -0.16521 0.00000 0.13873 16 1PY -0.25218 0.25395 -0.17510 0.00000 0.03969 17 1PZ 0.00000 0.00000 0.00000 0.05951 0.00000 16 17 V V Eigenvalues -- 0.32308 0.34853 1 1 O 1S 0.00000 0.08776 2 1PX 0.00000 -0.20059 3 1PY 0.00000 -0.03060 4 1PZ -0.14948 0.00000 5 2 S 1S 0.00000 -0.00014 6 1PX 0.00000 -0.18624 7 1PY 0.00000 0.00001 8 1PZ 0.00006 0.00000 9 1D 0 0.00000 0.00042 10 1D+1 0.97743 0.00000 11 1D-1 0.00029 0.00000 12 1D+2 0.00000 -0.00121 13 1D-2 0.00000 0.93153 14 3 O 1S 0.00000 -0.08751 15 1PX 0.00000 -0.20026 16 1PY 0.00000 0.03052 17 1PZ 0.14930 0.00000 Density Matrix: 1 2 3 4 5 1 1 O 1S 1.86879 2 1PX 0.24760 1.44459 3 1PY -0.07793 0.01075 1.67743 4 1PZ 0.00000 0.00000 0.00000 1.57388 5 2 S 1S 0.06020 -0.17698 -0.02787 0.00000 1.90271 6 1PX 0.33383 -0.46936 0.37380 0.00000 -0.00012 7 1PY -0.15154 0.54022 0.36823 0.00000 0.24596 8 1PZ 0.00000 0.00000 0.00000 0.68520 0.00000 9 1D 0 -0.07885 0.16186 -0.15749 0.00000 0.11562 10 1D+1 0.00000 0.00000 0.00000 0.29210 0.00000 11 1D-1 0.00000 0.00000 0.00000 -0.04929 0.00000 12 1D+2 0.11981 -0.22778 0.35340 0.00000 -0.19952 13 1D-2 -0.05062 0.22558 0.20164 0.00000 -0.00013 14 3 O 1S 0.05661 -0.02849 0.11232 0.00000 0.06013 15 1PX 0.02845 0.12529 0.22823 0.00000 0.17701 16 1PY 0.11244 -0.22799 -0.06112 0.00000 -0.02769 17 1PZ 0.00000 0.00000 0.00000 -0.33675 0.00000 6 7 8 9 10 6 1PX 0.77640 7 1PY 0.00003 0.88941 8 1PZ 0.00000 0.00000 0.75883 9 1D 0 -0.00006 0.12351 0.00000 0.08572 10 1D+1 0.00000 0.00000 0.00011 0.00000 0.08927 11 1D-1 0.00000 0.00000 -0.05468 0.00000 0.00002 12 1D+2 0.00012 -0.10492 0.00000 -0.14512 0.00000 13 1D-2 -0.08484 -0.00005 0.00000 -0.00011 0.00000 14 3 O 1S -0.33344 -0.15168 0.00000 -0.07874 0.00000 15 1PX -0.46879 -0.54100 0.00000 -0.16170 0.00000 16 1PY -0.37468 0.36733 0.00000 -0.15763 0.00000 17 1PZ 0.00000 0.00000 0.68509 0.00000 -0.29196 11 12 13 14 15 11 1D-1 0.00394 12 1D+2 0.00000 0.26112 13 1D-2 0.00000 0.00014 0.10296 14 3 O 1S 0.00000 0.11956 0.05072 1.86902 15 1PX 0.00000 0.22714 0.22610 -0.24739 1.44434 16 1PY 0.00000 0.35379 -0.20078 -0.07813 -0.01113 17 1PZ -0.04945 0.00000 0.00000 0.00000 0.00000 16 17 16 1PY 1.67750 17 1PZ 0.00000 1.57408 Full Mulliken population analysis: 1 2 3 4 5 1 1 O 1S 1.86879 2 1PX 0.00000 1.44459 3 1PY 0.00000 0.00000 1.67743 4 1PZ 0.00000 0.00000 0.00000 1.57388 5 2 S 1S 0.00000 0.00000 0.00000 0.00000 1.90271 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 10 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 11 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 12 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 13 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 14 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.77640 7 1PY 0.00000 0.88941 8 1PZ 0.00000 0.00000 0.75883 9 1D 0 0.00000 0.00000 0.00000 0.08572 10 1D+1 0.00000 0.00000 0.00000 0.00000 0.08927 11 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 12 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 13 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 14 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1D-1 0.00394 12 1D+2 0.00000 0.26112 13 1D-2 0.00000 0.00000 0.10296 14 3 O 1S 0.00000 0.00000 0.00000 1.86902 15 1PX 0.00000 0.00000 0.00000 0.00000 1.44434 16 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 16 1PY 1.67750 17 1PZ 0.00000 1.57408 Gross orbital populations: 1 1 1 O 1S 1.86879 2 1PX 1.44459 3 1PY 1.67743 4 1PZ 1.57388 5 2 S 1S 1.90271 6 1PX 0.77640 7 1PY 0.88941 8 1PZ 0.75883 9 1D 0 0.08572 10 1D+1 0.08927 11 1D-1 0.00394 12 1D+2 0.26112 13 1D-2 0.10296 14 3 O 1S 1.86902 15 1PX 1.44434 16 1PY 1.67750 17 1PZ 1.57408 Condensed to atoms (all electrons): 1 2 3 1 O 6.564697 0.000000 0.000000 2 S 0.000000 4.870366 0.000000 3 O 0.000000 0.000000 6.564937 Mulliken charges: 1 1 O -0.564697 2 S 1.129634 3 O -0.564937 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.564697 2 S 1.129634 3 O -0.564937 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0015 Y= 1.9728 Z= 0.0000 Tot= 1.9728 N-N= 5.424419398074D+01 E-N=-8.904707675099D+01 KE=-7.645459885740D+00 Symmetry A' KE=-6.539514040247D+00 Symmetry A" KE=-1.105945845493D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.196857 -0.852181 2 O -1.129656 -0.830145 3 O -0.744299 -0.538173 4 O -0.568571 -0.331374 5 O -0.553944 -0.325293 6 O -0.547782 -0.313896 7 O -0.448734 -0.221598 8 O -0.447870 -0.218812 9 O -0.360350 -0.191257 10 V -0.021777 -0.065370 11 V 0.007433 -0.031851 12 V 0.106924 0.050962 13 V 0.300059 0.010135 14 V 0.307611 -0.064443 15 V 0.310657 -0.036118 16 V 0.323084 -0.041364 17 V 0.348529 0.009912 Total kinetic energy from orbitals=-7.645459885740D+00 1|1| IMPERIAL COLLEGE-CHWS-274|FOpt|RPM6|ZDO|O2S1|ST4215|20-Oct-2017|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gf print||Title Card Required||0,1|O,0.5534430169,0.2561050017,-0.0044831 754|S,-0.8505073602,0.2391646049,-0.004350382|O,-1.9010753667,-0.69298 89266,0.0029566374||Version=EM64W-G09RevD.01|State=1-A'|HF=-0.1001376| RMSD=3.717e-009|RMSF=1.849e-004|Dipole=-0.2790334,0.7242657,-0.0056774 |PG=CS [SG(O2S1)]||@ THE CAUTIOUS SELDOM ERR...CONFUCIUS Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 20 11:18:56 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=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=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Computational lab\Y3 Transition States\Exercise 3\so2_optfreq_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. O,0,0.5534430169,0.2561050017,-0.0044831754 S,0,-0.8505073602,0.2391646049,-0.004350382 O,0,-1.9010753667,-0.6929889266,0.0029566374 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4041 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.4045 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 139.1083 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 8 0 0.553443 0.256105 -0.004483 2 16 0 -0.850507 0.239165 -0.004350 3 8 0 -1.901075 -0.692989 0.002957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 S 1.404053 0.000000 3 O 2.631634 1.404513 0.000000 Stoichiometry O2S Framework group CS[SG(O2S)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.315817 -0.244615 0.000000 2 16 0 0.000000 0.245274 0.000000 3 8 0 -1.315817 -0.245933 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 131.3392796 9.1246125 8.5318726 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom O1 Shell 1 SP 6 bf 1 - 4 2.486533032171 -0.462254467666 0.000000000000 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom S2 Shell 2 SPD 6 bf 5 - 13 0.000000000000 0.463499794226 0.000000000000 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O3 Shell 3 SP 6 bf 14 - 17 -2.486533032171 -0.464745120786 0.000000000000 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 13 symmetry adapted cartesian basis functions of A' symmetry. There are 5 symmetry adapted cartesian basis functions of A" symmetry. There are 12 symmetry adapted basis functions of A' symmetry. There are 5 symmetry adapted basis functions of A" symmetry. 17 basis functions, 108 primitive gaussians, 18 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 54.2441939807 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= 17 RedAO= T EigKep= 1.41D+00 NBF= 12 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 12 5 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\Exercise 3\so2_optfreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872476. 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) = -0.100137648375 A.U. after 2 cycles NFock= 1 Conv=0.56D-09 -V/T= 0.9869 Range of M.O.s used for correlation: 1 17 NBasis= 17 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 17 NOA= 9 NOB= 9 NVA= 8 NVB= 8 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 4 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=111 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=1855080. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 12. LinEq1: Iter= 0 NonCon= 12 RMS=6.13D-01 Max=3.27D+00 NDo= 12 AX will form 12 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 12 RMS=1.47D-01 Max=9.32D-01 NDo= 12 LinEq1: Iter= 2 NonCon= 12 RMS=1.99D-02 Max=1.14D-01 NDo= 12 LinEq1: Iter= 3 NonCon= 12 RMS=3.58D-03 Max=1.80D-02 NDo= 12 LinEq1: Iter= 4 NonCon= 12 RMS=5.56D-04 Max=2.28D-03 NDo= 12 LinEq1: Iter= 5 NonCon= 12 RMS=6.33D-05 Max=2.95D-04 NDo= 12 LinEq1: Iter= 6 NonCon= 12 RMS=6.27D-06 Max=2.29D-05 NDo= 12 LinEq1: Iter= 7 NonCon= 12 RMS=1.72D-06 Max=7.57D-06 NDo= 12 LinEq1: Iter= 8 NonCon= 8 RMS=4.33D-07 Max=1.56D-06 NDo= 12 LinEq1: Iter= 9 NonCon= 7 RMS=7.15D-08 Max=2.82D-07 NDo= 12 LinEq1: Iter= 10 NonCon= 0 RMS=6.34D-09 Max=2.65D-08 NDo= 12 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 20.68 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') Virtual (A") (A') (A') (A') (A") (A') (A") (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -1.19686 -1.12966 -0.74430 -0.56857 -0.55394 Alpha occ. eigenvalues -- -0.54778 -0.44873 -0.44787 -0.36035 Alpha virt. eigenvalues -- -0.02178 0.00743 0.10692 0.30006 0.30761 Alpha virt. eigenvalues -- 0.31066 0.32308 0.34853 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.19686 -1.12966 -0.74430 -0.56857 -0.55394 1 1 O 1S 0.45103 -0.58328 0.52146 0.00000 0.08421 2 1PX -0.25236 0.16074 0.27733 0.00000 0.22989 3 1PY 0.06302 -0.07891 -0.11702 0.00000 0.52033 4 1PZ 0.00000 0.00000 0.00000 0.55672 0.00000 5 2 S 1S 0.63678 0.00182 -0.51944 0.00000 0.11766 6 1PX 0.00156 -0.49621 0.00014 0.00000 0.00174 7 1PY -0.20247 -0.00079 -0.06819 0.00000 0.55894 8 1PZ 0.00000 0.00000 0.00000 0.61597 0.00000 9 1D 0 -0.07198 -0.00017 -0.01381 0.00000 -0.01876 10 1D+1 0.00000 0.00000 0.00000 0.00025 0.00000 11 1D-1 0.00000 0.00000 0.00000 -0.04438 0.00000 12 1D+2 0.09848 0.00017 0.01649 0.00000 0.11616 13 1D-2 -0.00017 0.07507 -0.00002 0.00000 0.00004 14 3 O 1S 0.44773 0.58587 0.52154 0.00000 0.08769 15 1PX 0.25128 0.16218 -0.27713 0.00000 -0.23473 16 1PY 0.06279 0.07940 -0.11723 0.00000 0.51616 17 1PZ 0.00000 0.00000 0.00000 0.55558 0.00000 6 7 8 9 10 O O O O V Eigenvalues -- -0.54778 -0.44873 -0.44787 -0.36035 -0.02178 1 1 O 1S 0.33414 0.00000 -0.00253 0.00913 0.00000 2 1PX 0.48822 0.00000 -0.35914 0.36834 0.00000 3 1PY -0.28302 0.00000 -0.58846 -0.34307 0.00000 4 1PZ 0.00000 -0.69065 0.00000 0.00000 -0.43263 5 2 S 1S 0.00071 0.00000 0.00009 0.51205 0.00000 6 1PX -0.36995 0.00000 -0.07145 -0.00002 0.00000 7 1PY 0.00266 0.00000 0.00045 0.29435 0.00000 8 1PZ 0.00000 0.00047 0.00000 0.00000 0.78696 9 1D 0 -0.00010 0.00000 -0.00001 0.19271 0.00000 10 1D+1 0.00000 -0.21127 0.00000 0.00000 -0.00016 11 1D-1 0.00000 -0.00009 0.00000 0.00000 0.07995 12 1D+2 0.00056 0.00000 0.00020 -0.32726 0.00000 13 1D-2 0.05399 0.00000 -0.20719 -0.00025 0.00000 14 3 O 1S -0.33318 0.00000 0.00265 0.00921 0.00000 15 1PX 0.48548 0.00000 -0.36015 -0.36801 0.00000 16 1PY 0.28879 0.00000 0.58905 -0.34344 0.00000 17 1PZ 0.00000 0.69164 0.00000 0.00000 -0.43258 11 12 13 14 15 V V V V V Eigenvalues -- 0.00743 0.10692 0.30006 0.30761 0.31066 1 1 O 1S 0.09711 -0.19813 -0.07821 0.00000 0.05569 2 1PX -0.35157 0.25949 0.16525 0.00000 -0.13865 3 1PY -0.25247 -0.25367 -0.17518 0.00000 0.03964 4 1PZ 0.00000 0.00000 0.00000 0.05953 0.00000 5 2 S 1S -0.15786 -0.00008 0.12908 0.00000 -0.08405 6 1PX -0.00049 0.75968 0.00009 0.00000 -0.00003 7 1PY 0.74310 0.00047 -0.00815 0.00000 0.05504 8 1PZ 0.00000 0.00000 0.00000 -0.03573 0.00000 9 1D 0 -0.15474 0.00008 -0.00811 0.00000 0.96599 10 1D+1 0.00000 0.00000 0.00000 -0.00028 0.00000 11 1D-1 0.00000 0.00000 0.00000 0.99581 0.00000 12 1D+2 0.07373 -0.00043 0.92468 0.00000 0.09469 13 1D-2 -0.00012 0.28421 0.00132 0.00000 -0.00038 14 3 O 1S 0.09695 0.19808 -0.07810 0.00000 0.05565 15 1PX 0.35176 0.25970 -0.16521 0.00000 0.13873 16 1PY -0.25218 0.25395 -0.17510 0.00000 0.03969 17 1PZ 0.00000 0.00000 0.00000 0.05951 0.00000 16 17 V V Eigenvalues -- 0.32308 0.34853 1 1 O 1S 0.00000 0.08776 2 1PX 0.00000 -0.20059 3 1PY 0.00000 -0.03060 4 1PZ -0.14948 0.00000 5 2 S 1S 0.00000 -0.00014 6 1PX 0.00000 -0.18624 7 1PY 0.00000 0.00001 8 1PZ 0.00006 0.00000 9 1D 0 0.00000 0.00042 10 1D+1 0.97743 0.00000 11 1D-1 0.00029 0.00000 12 1D+2 0.00000 -0.00121 13 1D-2 0.00000 0.93153 14 3 O 1S 0.00000 -0.08751 15 1PX 0.00000 -0.20026 16 1PY 0.00000 0.03052 17 1PZ 0.14930 0.00000 Density Matrix: 1 2 3 4 5 1 1 O 1S 1.86879 2 1PX 0.24760 1.44459 3 1PY -0.07793 0.01075 1.67743 4 1PZ 0.00000 0.00000 0.00000 1.57388 5 2 S 1S 0.06020 -0.17698 -0.02787 0.00000 1.90271 6 1PX 0.33383 -0.46936 0.37380 0.00000 -0.00012 7 1PY -0.15154 0.54022 0.36823 0.00000 0.24596 8 1PZ 0.00000 0.00000 0.00000 0.68520 0.00000 9 1D 0 -0.07885 0.16186 -0.15749 0.00000 0.11562 10 1D+1 0.00000 0.00000 0.00000 0.29210 0.00000 11 1D-1 0.00000 0.00000 0.00000 -0.04929 0.00000 12 1D+2 0.11981 -0.22778 0.35340 0.00000 -0.19952 13 1D-2 -0.05062 0.22558 0.20164 0.00000 -0.00013 14 3 O 1S 0.05661 -0.02849 0.11232 0.00000 0.06013 15 1PX 0.02845 0.12529 0.22823 0.00000 0.17701 16 1PY 0.11244 -0.22799 -0.06112 0.00000 -0.02769 17 1PZ 0.00000 0.00000 0.00000 -0.33675 0.00000 6 7 8 9 10 6 1PX 0.77640 7 1PY 0.00003 0.88941 8 1PZ 0.00000 0.00000 0.75883 9 1D 0 -0.00006 0.12351 0.00000 0.08572 10 1D+1 0.00000 0.00000 0.00011 0.00000 0.08927 11 1D-1 0.00000 0.00000 -0.05468 0.00000 0.00002 12 1D+2 0.00012 -0.10492 0.00000 -0.14512 0.00000 13 1D-2 -0.08484 -0.00005 0.00000 -0.00011 0.00000 14 3 O 1S -0.33344 -0.15168 0.00000 -0.07874 0.00000 15 1PX -0.46879 -0.54100 0.00000 -0.16170 0.00000 16 1PY -0.37468 0.36733 0.00000 -0.15763 0.00000 17 1PZ 0.00000 0.00000 0.68509 0.00000 -0.29196 11 12 13 14 15 11 1D-1 0.00394 12 1D+2 0.00000 0.26112 13 1D-2 0.00000 0.00014 0.10296 14 3 O 1S 0.00000 0.11956 0.05072 1.86902 15 1PX 0.00000 0.22714 0.22610 -0.24739 1.44434 16 1PY 0.00000 0.35379 -0.20078 -0.07813 -0.01113 17 1PZ -0.04945 0.00000 0.00000 0.00000 0.00000 16 17 16 1PY 1.67750 17 1PZ 0.00000 1.57408 Full Mulliken population analysis: 1 2 3 4 5 1 1 O 1S 1.86879 2 1PX 0.00000 1.44459 3 1PY 0.00000 0.00000 1.67743 4 1PZ 0.00000 0.00000 0.00000 1.57388 5 2 S 1S 0.00000 0.00000 0.00000 0.00000 1.90271 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 10 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 11 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 12 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 13 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 14 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.77640 7 1PY 0.00000 0.88941 8 1PZ 0.00000 0.00000 0.75883 9 1D 0 0.00000 0.00000 0.00000 0.08572 10 1D+1 0.00000 0.00000 0.00000 0.00000 0.08927 11 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 12 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 13 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 14 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1D-1 0.00394 12 1D+2 0.00000 0.26112 13 1D-2 0.00000 0.00000 0.10296 14 3 O 1S 0.00000 0.00000 0.00000 1.86902 15 1PX 0.00000 0.00000 0.00000 0.00000 1.44434 16 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 16 1PY 1.67750 17 1PZ 0.00000 1.57408 Gross orbital populations: 1 1 1 O 1S 1.86879 2 1PX 1.44459 3 1PY 1.67743 4 1PZ 1.57388 5 2 S 1S 1.90271 6 1PX 0.77640 7 1PY 0.88941 8 1PZ 0.75883 9 1D 0 0.08572 10 1D+1 0.08927 11 1D-1 0.00394 12 1D+2 0.26112 13 1D-2 0.10296 14 3 O 1S 1.86902 15 1PX 1.44434 16 1PY 1.67750 17 1PZ 1.57408 Condensed to atoms (all electrons): 1 2 3 1 O 6.564697 0.000000 0.000000 2 S 0.000000 4.870366 0.000000 3 O 0.000000 0.000000 6.564937 Mulliken charges: 1 1 O -0.564697 2 S 1.129634 3 O -0.564937 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.564697 2 S 1.129634 3 O -0.564937 APT charges: 1 1 O -0.631785 2 S 1.263952 3 O -0.632166 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.631785 2 S 1.263952 3 O -0.632166 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0015 Y= 1.9728 Z= 0.0000 Tot= 1.9728 N-N= 5.424419398074D+01 E-N=-8.904707675095D+01 KE=-7.645459885143D+00 Symmetry A' KE=-6.539514039695D+00 Symmetry A" KE=-1.105945845448D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.196857 -0.852181 2 O -1.129656 -0.830145 3 O -0.744299 -0.538173 4 O -0.568571 -0.331374 5 O -0.553944 -0.325293 6 O -0.547782 -0.313896 7 O -0.448734 -0.221598 8 O -0.447870 -0.218812 9 O -0.360350 -0.191257 10 V -0.021777 -0.065370 11 V 0.007433 -0.031851 12 V 0.106924 0.050962 13 V 0.300059 0.010135 14 V 0.307611 -0.064443 15 V 0.310657 -0.036118 16 V 0.323084 -0.041364 17 V 0.348529 0.009912 Total kinetic energy from orbitals=-7.645459885143D+00 Exact polarizability: 44.156 0.022 10.197 0.000 0.000 7.693 Approx polarizability: 50.655 0.026 8.656 0.000 0.000 6.320 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -15.7308 -7.2322 -0.0012 -0.0010 0.0009 12.6567 Low frequencies --- 224.4953 992.9430 1284.3974 Diagonal vibrational polarizability: 3.4210609 34.1610760 0.0000000 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 -- 224.4935 992.9430 1284.3974 Red. masses -- 20.3571 16.5862 20.8728 Frc consts -- 0.6045 9.6348 20.2875 IR Inten -- 63.1570 15.9908 209.7120 Atom AN X Y Z X Y Z X Y Z 1 8 0.30 0.52 0.00 0.67 -0.19 0.00 -0.55 0.21 0.00 2 16 0.00 -0.52 0.00 0.00 0.19 0.00 0.55 0.00 0.00 3 8 -0.30 0.52 0.00 -0.67 -0.19 0.00 -0.55 -0.21 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 16 and mass 31.97207 Atom 3 has atomic number 8 and mass 15.99491 Molecular mass: 63.96190 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 13.74106 197.78826 211.52932 X 1.00000 -0.00054 0.00000 Y 0.00054 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 6.30328 0.43791 0.40946 Rotational constants (GHZ): 131.33928 9.12461 8.53187 Zero-point vibrational energy 14964.3 (Joules/Mol) 3.57655 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 323.00 1428.62 1847.96 (Kelvin) Zero-point correction= 0.005700 (Hartree/Particle) Thermal correction to Energy= 0.009105 Thermal correction to Enthalpy= 0.010049 Thermal correction to Gibbs Free Energy= -0.019130 Sum of electronic and zero-point Energies= -0.094438 Sum of electronic and thermal Energies= -0.091032 Sum of electronic and thermal Enthalpies= -0.090088 Sum of electronic and thermal Free Energies= -0.119268 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 5.714 8.306 61.414 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.386 Rotational 0.889 2.981 20.980 Vibrational 3.936 2.345 2.048 Vibration 1 0.649 1.804 1.923 Q Log10(Q) Ln(Q) Total Bot 0.629946D+09 8.799303 20.261144 Total V=0 0.263591D+12 11.420930 26.297664 Vib (Bot) 0.365026D-02 -2.437676 -5.612957 Vib (Bot) 1 0.879437D+00 -0.055795 -0.128473 Vib (V=0) 0.152739D+01 0.183951 0.423562 Vib (V=0) 1 0.151164D+01 0.179448 0.413193 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.201065D+08 7.303337 16.816555 Rotational 0.858306D+04 3.933642 9.057546 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000308550 0.000022275 -0.000000175 2 16 -0.000411206 -0.000138155 0.000001083 3 8 0.000102655 0.000115880 -0.000000908 ------------------------------------------------------------------- Cartesian Forces: Max 0.000411206 RMS 0.000184946 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000308796 RMS 0.000201164 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. The second derivative matrix: R1 R2 A1 R1 0.54201 R2 0.00996 0.54106 A1 0.05955 0.05948 0.07105 ITU= 0 Eigenvalues --- 0.05674 0.53157 0.56582 Angle between quadratic step and forces= 34.40 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00046759 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.60D-15 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65327 0.00031 0.00000 0.00051 0.00051 2.65379 R2 2.65414 -0.00015 0.00000 -0.00035 -0.00035 2.65379 A1 2.42790 0.00005 0.00000 0.00056 0.00056 2.42846 Item Value Threshold Converged? Maximum Force 0.000309 0.000450 YES RMS Force 0.000201 0.000300 YES Maximum Displacement 0.000521 0.001800 YES RMS Displacement 0.000468 0.001200 YES Predicted change in Energy=-1.205178D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4041 -DE/DX = 0.0003 ! ! R2 R(2,3) 1.4045 -DE/DX = -0.0002 ! ! A1 A(1,2,3) 139.1083 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-274|Freq|RPM6|ZDO|O2S1|ST4215|20-Oct-2017|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|O,0.5534430169,0.2561050017,-0.0044831754|S,-0.850 5073602,0.2391646049,-0.004350382|O,-1.9010753667,-0.6929889266,0.0029 566374||Version=EM64W-G09RevD.01|State=1-A'|HF=-0.1001376|RMSD=5.554e- 010|RMSF=1.849e-004|ZeroPoint=0.0056996|Thermal=0.0091053|Dipole=-0.27 90334,0.7242657,-0.0056774|DipoleDeriv=-0.9695364,-0.092171,0.0007225, 0.0769882,-0.5136189,0.0007951,-0.0006035,0.0007951,-0.4122003,1.74068 64,0.2345883,-0.0018389,0.2339227,1.2265517,-0.0031509,-0.0018337,-0.0 031509,0.8246183,-0.7711505,-0.1424171,0.0011164,-0.3109112,-0.7129326 ,0.0023559,0.0024372,0.0023559,-0.4124153|Polar=39.7356168,11.4269913, 14.6176755,-0.0895746,-0.0542786,7.6937978|HyperPolar=-85.6245109,53.2 577579,47.8602828,44.9079596,-0.41748,-0.3690408,-0.3837804,0.7847858, -2.0222418,0.0476053|PG=CS [SG(O2S1)]|NImag=0||0.54139168,0.02886155,0 .01059513,-0.00022624,-0.00008390,-0.00010764,-0.51933738,-0.00513000, 0.00004021,0.82673214,-0.03912146,-0.00338741,0.00002732,0.27628839,0. 21792481,0.00030667,0.00002732,0.00009742,-0.00216579,-0.00170845,-0.0 0000762,-0.02205441,-0.02373160,0.00018603,-0.30739465,-0.23716677,0.0 0185912,0.32944905,0.01025992,-0.00720756,0.00005658,-0.27115823,-0.21 453764,0.00168113,0.26089821,0.22174527,-0.00008043,0.00005658,0.00001 024,0.00212557,0.00168113,-0.00008984,-0.00204514,-0.00173771,0.000079 61||-0.00030855,-0.00002227,0.00000017,0.00041121,0.00013815,-0.000001 08,-0.00010266,-0.00011588,0.00000091|||@ THE CAUTIOUS SELDOM ERR...CONFUCIUS Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 20 11:19:00 2017.