Entering Link 1 = C:\G09W\l1.exe PID= 8028. 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 16-Dec-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\SO2_MIN_PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=f ull gfprint ---------------------------------------------------------------------- 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=1,24=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; 1/11=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 O 2.38875 0.99818 -0.46781 O 1.8871 -1.45031 -1.28663 S 2.28776 -0.40635 -0.43257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.4086 estimate D2E/DX2 ! ! R2 R(2,3) 1.4071 estimate D2E/DX2 ! ! A1 A(1,3,2) 138.1623 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 2.388751 0.998175 -0.467813 2 8 0 1.887095 -1.450311 -1.286630 3 16 0 2.287755 -0.406347 -0.432571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 O 2.630058 0.000000 3 S 1.408589 1.407056 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 1.315027 -0.253476 0.000000 2 8 0 -1.315027 -0.249181 0.000000 3 16 0 0.000000 0.251329 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 125.0873446 9.1355481 8.5137597 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom O1 Shell 1 SP 6 bf 1 - 4 2.485041106662 -0.479000713103 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 O2 Shell 2 SP 6 bf 5 - 8 -2.485041106662 -0.470883644339 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 S3 Shell 3 SPD 6 bf 9 - 17 0.000000000000 0.474942178721 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 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 54.2136179627 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=1872434. 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= 11 Cut=1.00D-07 Err=4.89D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100115556189 A.U. after 16 cycles NFock= 15 Conv=0.31D-08 -V/T= 0.9869 ********************************************************************** 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 -- -1.19578 -1.12715 -0.74532 -0.56772 -0.55263 Alpha occ. eigenvalues -- -0.54883 -0.44838 -0.44745 -0.36133 Alpha virt. eigenvalues -- -0.02312 0.00742 0.10430 0.29582 0.30394 Alpha virt. eigenvalues -- 0.30704 0.31881 0.34510 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.19578 -1.12715 -0.74532 -0.56772 -0.55263 1 1 O 1S 0.44410 0.58948 0.52138 0.00000 0.09637 2 1PX -0.24956 -0.16313 0.27516 0.00000 0.25193 3 1PY 0.06431 0.08186 -0.11936 0.00000 0.50527 4 1PZ 0.00000 0.00000 0.00000 0.55438 0.00000 5 2 O 1S 0.45484 -0.58105 0.52110 0.00000 0.07739 6 1PX 0.25309 -0.15844 -0.27581 0.00000 -0.22530 7 1PY 0.06509 -0.08023 -0.11869 0.00000 0.52576 8 1PZ 0.00000 0.00000 0.00000 0.55818 0.00000 9 3 S 1S 0.63591 0.00593 -0.52093 0.00000 0.12126 10 1PX -0.00507 0.49416 -0.00047 0.00000 -0.00998 11 1PY -0.20583 -0.00259 -0.06865 0.00000 0.55673 12 1PZ 0.00000 0.00000 0.00000 0.61567 0.00000 13 1D 0 -0.07142 -0.00055 -0.01331 0.00000 -0.01840 14 1D+1 0.00000 0.00000 0.00000 -0.00082 0.00000 15 1D-1 0.00000 0.00000 0.00000 -0.04523 0.00000 16 1D+2 0.09653 0.00052 0.01555 0.00000 0.11700 17 1D-2 0.00057 -0.07621 0.00006 0.00000 0.00052 6 7 8 9 10 O O O O V Eigenvalues -- -0.54883 -0.44838 -0.44745 -0.36133 -0.02312 1 1 O 1S 0.33086 0.00000 0.00273 0.01071 0.00000 2 1PX 0.47559 0.00000 0.36814 0.36139 0.00000 3 1PY -0.30614 0.00000 0.58558 -0.35109 0.00000 4 1PZ 0.00000 0.69289 0.00000 0.00000 -0.43219 5 2 O 1S -0.33602 0.00000 -0.00231 0.01045 0.00000 6 1PX 0.49023 0.00000 0.36478 -0.36248 0.00000 7 1PY 0.27560 0.00000 -0.58363 -0.34987 0.00000 8 1PZ 0.00000 -0.68961 0.00000 0.00000 -0.43235 9 3 S 1S -0.00377 0.00000 0.00033 0.51013 0.00000 10 1PX -0.37156 0.00000 0.07258 0.00007 0.00000 11 1PY -0.01502 0.00000 0.00150 0.29906 0.00000 12 1PZ 0.00000 0.00155 0.00000 0.00000 0.78715 13 1D 0 0.00054 0.00000 -0.00003 0.19159 0.00000 14 1D+1 0.00000 0.21058 0.00000 0.00000 0.00052 15 1D-1 0.00000 -0.00030 0.00000 0.00000 0.08174 16 1D+2 -0.00317 0.00000 0.00064 -0.32517 0.00000 17 1D-2 0.05584 0.00000 0.20637 0.00080 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.00742 0.10430 0.29582 0.30394 0.30704 1 1 O 1S 0.09814 -0.19574 -0.07727 0.00000 0.05404 2 1PX -0.35738 0.25577 0.16380 0.00000 -0.13651 3 1PY -0.24361 -0.25795 -0.17828 0.00000 0.03776 4 1PZ 0.00000 0.00000 0.00000 0.06074 0.00000 5 2 O 1S 0.09866 0.19591 -0.07761 0.00000 0.05415 6 1PX 0.35678 0.25505 -0.16390 0.00000 0.13622 7 1PY -0.24454 0.25706 -0.17856 0.00000 0.03757 8 1PZ 0.00000 0.00000 0.00000 0.06078 0.00000 9 3 S 1S -0.16069 0.00026 0.12928 0.00000 -0.08201 10 1PX 0.00163 0.75919 -0.00028 0.00000 0.00009 11 1PY 0.74162 -0.00155 -0.00897 0.00000 0.05670 12 1PZ 0.00000 0.00000 0.00000 -0.03666 0.00000 13 1D 0 -0.15860 -0.00025 -0.02581 0.00000 0.96533 14 1D+1 0.00000 0.00000 0.00000 0.00089 0.00000 15 1D-1 0.00000 0.00000 0.00000 0.99563 0.00000 16 1D+2 0.07415 0.00143 0.92367 0.00000 0.11101 17 1D-2 0.00040 0.28957 -0.00434 0.00000 0.00121 16 17 V V Eigenvalues -- 0.31881 0.34510 1 1 O 1S 0.00000 0.08795 2 1PX 0.00000 -0.20251 3 1PY 0.00000 -0.02533 4 1PZ -0.14862 0.00000 5 2 O 1S 0.00000 -0.08878 6 1PX 0.00000 -0.20361 7 1PY 0.00000 0.02556 8 1PZ 0.14920 0.00000 9 3 S 1S 0.00000 0.00047 10 1PX 0.00000 -0.18971 11 1PY 0.00000 -0.00003 12 1PZ -0.00020 0.00000 13 1D 0 0.00000 -0.00141 14 1D+1 0.97757 0.00000 15 1D-1 -0.00092 0.00000 16 1D+2 0.00000 0.00394 17 1D-2 0.00000 0.92985 Density Matrix: 1 2 3 4 5 1 1 O 1S 1.87086 2 1PX 0.24596 1.44077 3 1PY -0.08035 0.01628 1.68053 4 1PZ 0.00000 0.00000 0.00000 1.57487 5 2 O 1S 0.05510 -0.02545 0.11287 0.00000 1.87010 6 1PX 0.02559 0.13296 0.22637 0.00000 -0.24668 7 1PY 0.11248 -0.22717 -0.05174 0.00000 -0.07972 8 1PZ 0.00000 0.00000 0.00000 -0.33676 0.00000 9 3 S 1S 0.06040 -0.17954 -0.02584 0.00000 0.06064 10 1PX 0.33021 -0.46391 0.38274 0.00000 -0.33152 11 1PY -0.15367 0.54928 0.35305 0.00000 -0.15326 12 1PZ 0.00000 0.00000 0.00000 0.68479 0.00000 13 1D 0 -0.07704 0.15820 -0.15958 0.00000 -0.07741 14 1D+1 0.00000 0.00000 0.00000 0.29091 0.00000 15 1D-1 0.00000 0.00000 0.00000 -0.05056 0.00000 16 1D+2 0.11606 -0.21841 0.35803 0.00000 0.11686 17 1D-2 -0.05108 0.23051 0.19505 0.00000 0.05076 6 7 8 9 10 6 1PX 1.44156 7 1PY -0.01500 1.68035 8 1PZ 0.00000 0.00000 1.57423 9 3 S 1S 0.17944 -0.02642 0.00000 1.90148 10 1PX -0.46580 -0.37992 0.00000 0.00040 0.77528 11 1PY -0.54680 0.35604 0.00000 0.24996 -0.00010 12 1PZ 0.00000 0.00000 0.68517 0.00000 0.00000 13 1D 0 -0.15873 -0.15913 0.00000 0.11403 0.00019 14 1D+1 0.00000 0.00000 -0.29136 0.00000 0.00000 15 1D-1 0.00000 0.00000 -0.05008 0.00000 0.00000 16 1D+2 0.22050 0.35686 0.00000 -0.19678 -0.00041 17 1D-2 0.22890 -0.19785 0.00000 0.00042 -0.08687 11 12 13 14 15 11 1PY 0.89340 12 1PZ 0.00000 0.75811 13 1D 0 0.12532 0.00000 0.08465 14 1D+1 0.00000 -0.00036 0.00000 0.08869 15 1D-1 0.00000 -0.05569 0.00000 -0.00005 0.00409 16 1D+2 -0.10599 0.00000 -0.14311 0.00000 0.00000 17 1D-2 0.00015 0.00000 0.00034 0.00000 0.00000 16 17 16 1D+2 0.25799 17 1D-2 -0.00046 0.10303 Full Mulliken population analysis: 1 2 3 4 5 1 1 O 1S 1.87086 2 1PX 0.00000 1.44077 3 1PY 0.00000 0.00000 1.68053 4 1PZ 0.00000 0.00000 0.00000 1.57487 5 2 O 1S 0.00000 0.00000 0.00000 0.00000 1.87010 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 3 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 14 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 15 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 16 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.44156 7 1PY 0.00000 1.68035 8 1PZ 0.00000 0.00000 1.57423 9 3 S 1S 0.00000 0.00000 0.00000 1.90148 10 1PX 0.00000 0.00000 0.00000 0.00000 0.77528 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 14 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 15 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 16 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.89340 12 1PZ 0.00000 0.75811 13 1D 0 0.00000 0.00000 0.08465 14 1D+1 0.00000 0.00000 0.00000 0.08869 15 1D-1 0.00000 0.00000 0.00000 0.00000 0.00409 16 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 16 1D+2 0.25799 17 1D-2 0.00000 0.10303 Gross orbital populations: 1 1 1 O 1S 1.87086 2 1PX 1.44077 3 1PY 1.68053 4 1PZ 1.57487 5 2 O 1S 1.87010 6 1PX 1.44156 7 1PY 1.68035 8 1PZ 1.57423 9 3 S 1S 1.90148 10 1PX 0.77528 11 1PY 0.89340 12 1PZ 0.75811 13 1D 0 0.08465 14 1D+1 0.08869 15 1D-1 0.00409 16 1D+2 0.25799 17 1D-2 0.10303 Condensed to atoms (all electrons): 1 2 3 1 O 6.567032 0.000000 0.000000 2 O 0.000000 6.566237 0.000000 3 S 0.000000 0.000000 4.866731 Mulliken charges: 1 1 O -0.567032 2 O -0.566237 3 S 1.133269 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.567032 2 O -0.566237 3 S 1.133269 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0049 Y= 2.0388 Z= 0.0000 Tot= 2.0389 N-N= 5.421361796272D+01 E-N=-8.900282217138D+01 KE=-7.635462345413D+00 Symmetry A' KE=-6.532328937448D+00 Symmetry A" KE=-1.103133407965D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.195779 -0.850571 2 O -1.127149 -0.827717 3 O -0.745324 -0.538880 4 O -0.567717 -0.330504 5 O -0.552626 -0.324279 6 O -0.548828 -0.314747 7 O -0.448380 -0.221063 8 O -0.447454 -0.218169 9 O -0.361334 -0.191802 10 V -0.023122 -0.066363 11 V 0.007423 -0.031553 12 V 0.104304 0.047882 13 V 0.295815 0.010047 14 V 0.303945 -0.064227 15 V 0.307039 -0.037532 16 V 0.318812 -0.041798 17 V 0.345096 0.011003 Total kinetic energy from orbitals=-7.635462345413D+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 -0.000182040 -0.003362256 0.000245855 2 8 0.000562648 0.001256647 0.001245318 3 16 -0.000380608 0.002105609 -0.001491173 ------------------------------------------------------------------- Cartesian Forces: Max 0.003362256 RMS 0.001550876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003371751 RMS 0.002235740 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 1.17087 R2 0.00000 1.17984 A1 0.00000 0.00000 0.25000 ITU= 0 Eigenvalues --- 0.25000 1.17087 1.17984 RFO step: Lambda=-1.34458922D-05 EMin= 2.50000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00178066 RMS(Int)= 0.00000127 Iteration 2 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.89D-15 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66185 -0.00337 0.00000 -0.00288 -0.00288 2.65897 R2 2.65895 -0.00185 0.00000 -0.00157 -0.00157 2.65738 A1 2.41139 0.00046 0.00000 0.00183 0.00183 2.41322 Item Value Threshold Converged? Maximum Force 0.003372 0.000450 NO RMS Force 0.002236 0.000300 NO Maximum Displacement 0.001728 0.001800 YES RMS Displacement 0.001781 0.001200 NO Predicted change in Energy=-6.722946D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.388781 0.997260 -0.467530 2 8 0 1.887343 -1.450003 -1.286028 3 16 0 2.287477 -0.405740 -0.433456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 O 2.628779 0.000000 3 S 1.407066 1.406227 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 1.314389 -0.251694 0.000000 2 8 0 -1.314389 -0.249339 0.000000 3 16 0 0.000000 0.250516 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 125.8997825 9.1444361 8.5252262 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 54.2273873263 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: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\SO2_MIN_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000344 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=1872434. 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=1.37D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100126435966 A.U. after 10 cycles NFock= 9 Conv=0.85D-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 -0.000062005 -0.001917155 0.000253178 2 8 0.000355332 0.000659377 0.000815928 3 16 -0.000293327 0.001257779 -0.001069106 ------------------------------------------------------------------- Cartesian Forces: Max 0.001917155 RMS 0.000929829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001922211 RMS 0.001318610 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= -1.09D-05 DEPred=-6.72D-06 R= 1.62D+00 TightC=F SS= 1.41D+00 RLast= 3.76D-03 DXNew= 5.0454D-01 1.1268D-02 Trust test= 1.62D+00 RLast= 3.76D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.73445 R2 -0.24818 1.03908 A1 0.15089 0.08194 0.23754 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.16851 0.66460 1.17797 RFO step: Lambda=-2.62587244D-06 EMin= 1.68511112D-01 Quartic linear search produced a step of 1.60774. Iteration 1 RMS(Cart)= 0.00445422 RMS(Int)= 0.00001246 Iteration 2 RMS(Cart)= 0.00001435 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 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 2.65897 -0.00192 -0.00463 -0.00021 -0.00484 2.65413 R2 2.65738 -0.00109 -0.00252 -0.00018 -0.00270 2.65468 A1 2.41322 0.00059 0.00295 0.00350 0.00644 2.41966 Item Value Threshold Converged? Maximum Force 0.001922 0.000450 NO RMS Force 0.001319 0.000300 NO Maximum Displacement 0.005285 0.001800 NO RMS Displacement 0.004452 0.001200 NO Predicted change in Energy=-8.062018D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.389209 0.996225 -0.466148 2 8 0 1.887825 -1.450503 -1.284614 3 16 0 2.286567 -0.404205 -0.436253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 O 2.628260 0.000000 3 S 1.404504 1.404796 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 1.314130 -0.247631 0.000000 2 8 0 -1.314130 -0.248458 0.000000 3 16 0 0.000000 0.248045 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 128.4209992 9.1480511 8.5397250 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 54.2474657152 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: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\SO2_MIN_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000565 Ang= -0.06 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=1872434. 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=5.02D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100135394479 A.U. after 11 cycles NFock= 10 Conv=0.64D-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 0.000097398 0.000330078 0.000190869 2 8 0.000033617 -0.000168894 0.000127958 3 16 -0.000131015 -0.000161184 -0.000318827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330078 RMS 0.000195986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000560066 RMS 0.000376623 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -8.96D-06 DEPred=-8.06D-06 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 8.50D-03 DXNew= 5.0454D-01 2.5502D-02 Trust test= 1.11D+00 RLast= 8.50D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.87980 R2 -0.19280 1.05735 A1 0.23009 0.12425 0.22892 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.12145 0.86331 1.18131 RFO step: Lambda=-1.36737262D-06 EMin= 1.21452543D-01 Quartic linear search produced a step of 0.13405. Iteration 1 RMS(Cart)= 0.00217647 RMS(Int)= 0.00000292 Iteration 2 RMS(Cart)= 0.00000296 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.81D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65413 0.00033 -0.00065 0.00007 -0.00058 2.65355 R2 2.65468 0.00004 -0.00036 -0.00009 -0.00045 2.65423 A1 2.41966 0.00056 0.00086 0.00241 0.00327 2.42293 Item Value Threshold Converged? Maximum Force 0.000560 0.000450 NO RMS Force 0.000377 0.000300 NO Maximum Displacement 0.002490 0.001800 NO RMS Displacement 0.002176 0.001200 NO Predicted change in Energy=-8.118189D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.389537 0.996462 -0.465313 2 8 0 1.887939 -1.451296 -1.284131 3 16 0 2.286125 -0.403649 -0.437570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 O 2.629369 0.000000 3 S 1.404199 1.404557 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 1.314684 -0.246414 0.000000 2 8 0 -1.314684 -0.247431 0.000000 3 16 0 0.000000 0.246922 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 129.5912830 9.1403355 8.5381243 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 54.2478344063 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: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\SO2_MIN_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000034 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=1872434. 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=2.90D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100136680056 A.U. after 11 cycles NFock= 10 Conv=0.36D-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 0.000083496 0.000451429 0.000126648 2 8 0.000003917 -0.000166046 0.000047037 3 16 -0.000087413 -0.000285383 -0.000173686 ------------------------------------------------------------------- Cartesian Forces: Max 0.000451429 RMS 0.000204355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000453761 RMS 0.000347358 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.29D-06 DEPred=-8.12D-07 R= 1.58D+00 TightC=F SS= 1.41D+00 RLast= 3.35D-03 DXNew= 5.0454D-01 1.0054D-02 Trust test= 1.58D+00 RLast= 3.35D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.92798 R2 -0.15664 1.07265 A1 0.10475 0.10383 0.08679 ITU= 1 1 1 0 Eigenvalues --- 0.05888 0.85475 1.17379 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-6.64554803D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.41361 -1.41361 Iteration 1 RMS(Cart)= 0.00351258 RMS(Int)= 0.00000715 Iteration 2 RMS(Cart)= 0.00000700 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 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 2.65355 0.00045 -0.00081 0.00065 -0.00016 2.65339 R2 2.65423 0.00009 -0.00064 0.00021 -0.00043 2.65379 A1 2.42293 0.00038 0.00462 0.00051 0.00514 2.42807 Item Value Threshold Converged? Maximum Force 0.000454 0.000450 NO RMS Force 0.000347 0.000300 NO Maximum Displacement 0.003856 0.001800 NO RMS Displacement 0.003510 0.001200 NO Predicted change in Energy=-9.275278D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.390093 0.997118 -0.463953 2 8 0 1.888075 -1.452724 -1.283450 3 16 0 2.285433 -0.402877 -0.439611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 O 2.631601 0.000000 3 S 1.404113 1.404328 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 1.315800 -0.244898 0.000000 2 8 0 -1.315800 -0.245514 0.000000 3 16 0 0.000000 0.245206 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 131.4119501 9.1248392 8.5323773 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 54.2448581571 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: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\SO2_MIN_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000071 Ang= 0.01 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=1872434. 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=4.67D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100137710793 A.U. after 11 cycles NFock= 10 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 0.000024592 0.000239720 0.000013868 2 8 -0.000002818 -0.000030956 -0.000000823 3 16 -0.000021774 -0.000208764 -0.000013045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000239720 RMS 0.000107216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000240609 RMS 0.000142705 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 Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -1.03D-06 DEPred=-9.28D-07 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 5.16D-03 DXNew= 5.0454D-01 1.5471D-02 Trust test= 1.11D+00 RLast= 5.16D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.73781 R2 -0.22111 1.04891 A1 0.04640 0.09501 0.07425 ITU= 1 1 1 1 Eigenvalues --- 0.05789 0.63571 1.16737 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-7.57131716D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.57122 -1.33574 0.76451 Iteration 1 RMS(Cart)= 0.00039717 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.95D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65339 0.00024 0.00035 0.00002 0.00037 2.65376 R2 2.65379 0.00002 0.00010 -0.00005 0.00005 2.65384 A1 2.42807 0.00005 0.00043 0.00000 0.00043 2.42850 Item Value Threshold Converged? Maximum Force 0.000241 0.000450 YES RMS Force 0.000143 0.000300 YES Maximum Displacement 0.000379 0.001800 YES RMS Displacement 0.000397 0.001200 YES Predicted change in Energy=-4.825633D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.4041 -DE/DX = 0.0002 ! ! R2 R(2,3) 1.4043 -DE/DX = 0.0 ! ! A1 A(1,3,2) 139.1182 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.390093 0.997118 -0.463953 2 8 0 1.888075 -1.452724 -1.283450 3 16 0 2.285433 -0.402877 -0.439611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 O 2.631601 0.000000 3 S 1.404113 1.404328 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 1.315800 -0.244898 0.000000 2 8 0 -1.315800 -0.245514 0.000000 3 16 0 0.000000 0.245206 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 131.4119501 9.1248392 8.5323773 ********************************************************************** 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 -- -1.19689 -1.12970 -0.74428 -0.56859 -0.55397 Alpha occ. eigenvalues -- -0.54777 -0.44874 -0.44788 -0.36034 Alpha virt. eigenvalues -- -0.02175 0.00744 0.10696 0.30012 0.30767 Alpha virt. eigenvalues -- 0.31071 0.32314 0.34858 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.19689 -1.12970 -0.74428 -0.56859 -0.55397 1 1 O 1S 0.45015 -0.58396 0.52148 0.00000 0.08514 2 1PX -0.25208 0.16113 0.27730 0.00000 0.23112 3 1PY 0.06294 -0.07902 -0.11706 0.00000 0.51925 4 1PZ 0.00000 0.00000 0.00000 0.55642 0.00000 5 2 O 1S 0.44861 0.58517 0.52152 0.00000 0.08675 6 1PX 0.25157 0.16180 -0.27721 0.00000 -0.23337 7 1PY 0.06283 0.07925 -0.11716 0.00000 0.51731 8 1PZ 0.00000 0.00000 0.00000 0.55589 0.00000 9 3 S 1S 0.63679 0.00085 -0.51941 0.00000 0.11761 10 1PX 0.00073 -0.49624 0.00007 0.00000 0.00081 11 1PY -0.20243 -0.00037 -0.06819 0.00000 0.55896 12 1PZ 0.00000 0.00000 0.00000 0.61597 0.00000 13 1D 0 -0.07199 -0.00008 -0.01382 0.00000 -0.01876 14 1D+1 0.00000 0.00000 0.00000 0.00012 0.00000 15 1D-1 0.00000 0.00000 0.00000 -0.04438 0.00000 16 1D+2 0.09850 0.00008 0.01651 0.00000 0.11616 17 1D-2 -0.00008 0.07506 -0.00001 0.00000 0.00002 6 7 8 9 10 O O O O V Eigenvalues -- -0.54777 -0.44874 -0.44788 -0.36034 -0.02175 1 1 O 1S 0.33389 0.00000 -0.00256 0.00913 0.00000 2 1PX 0.48753 0.00000 -0.35934 0.36832 0.00000 3 1PY -0.28452 0.00000 -0.58866 -0.34308 0.00000 4 1PZ 0.00000 -0.69091 0.00000 0.00000 -0.43262 5 2 O 1S -0.33344 0.00000 0.00262 0.00917 0.00000 6 1PX 0.48626 0.00000 -0.35981 -0.36817 0.00000 7 1PY 0.28721 0.00000 0.58893 -0.34325 0.00000 8 1PZ 0.00000 0.69137 0.00000 0.00000 -0.43260 9 3 S 1S 0.00033 0.00000 0.00004 0.51208 0.00000 10 1PX -0.36992 0.00000 -0.07144 -0.00001 0.00000 11 1PY 0.00124 0.00000 0.00021 0.29430 0.00000 12 1PZ 0.00000 0.00022 0.00000 0.00000 0.78696 13 1D 0 -0.00005 0.00000 0.00000 0.19272 0.00000 14 1D+1 0.00000 -0.21128 0.00000 0.00000 -0.00007 15 1D-1 0.00000 -0.00004 0.00000 0.00000 0.07993 16 1D+2 0.00026 0.00000 0.00009 -0.32728 0.00000 17 1D-2 0.05397 0.00000 -0.20720 -0.00012 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.00744 0.10696 0.30012 0.30767 0.31071 1 1 O 1S 0.09706 -0.19815 -0.07818 0.00000 0.05571 2 1PX -0.35156 0.25958 0.16523 0.00000 -0.13872 3 1PY -0.25248 -0.25371 -0.17512 0.00000 0.03970 4 1PZ 0.00000 0.00000 0.00000 0.05951 0.00000 5 2 O 1S 0.09698 0.19812 -0.07813 0.00000 0.05570 6 1PX 0.35165 0.25968 -0.16521 0.00000 0.13876 7 1PY -0.25235 0.25383 -0.17508 0.00000 0.03973 8 1PZ 0.00000 0.00000 0.00000 0.05950 0.00000 9 3 S 1S -0.15783 -0.00004 0.12907 0.00000 -0.08409 10 1PX -0.00023 0.75969 0.00004 0.00000 -0.00001 11 1PY 0.74312 0.00022 -0.00813 0.00000 0.05502 12 1PZ 0.00000 0.00000 0.00000 -0.03572 0.00000 13 1D 0 -0.15470 0.00004 -0.00776 0.00000 0.96599 14 1D+1 0.00000 0.00000 0.00000 -0.00013 0.00000 15 1D-1 0.00000 0.00000 0.00000 0.99581 0.00000 16 1D+2 0.07372 -0.00020 0.92471 0.00000 0.09436 17 1D-2 -0.00005 0.28415 0.00062 0.00000 -0.00018 16 17 V V Eigenvalues -- 0.32314 0.34858 1 1 O 1S 0.00000 0.08769 2 1PX 0.00000 -0.20047 3 1PY 0.00000 -0.03064 4 1PZ -0.14944 0.00000 5 2 O 1S 0.00000 -0.08758 6 1PX 0.00000 -0.20032 7 1PY 0.00000 0.03060 8 1PZ 0.14936 0.00000 9 3 S 1S 0.00000 -0.00007 10 1PX 0.00000 -0.18620 11 1PY 0.00000 0.00000 12 1PZ 0.00003 0.00000 13 1D 0 0.00000 0.00020 14 1D+1 0.97743 0.00000 15 1D-1 0.00014 0.00000 16 1D+2 0.00000 -0.00057 17 1D-2 0.00000 0.93155 Density Matrix: 1 2 3 4 5 1 1 O 1S 1.86882 2 1PX 0.24757 1.44458 3 1PY -0.07797 0.01079 1.67741 4 1PZ 0.00000 0.00000 0.00000 1.57393 5 2 O 1S 0.05663 -0.02851 0.11235 0.00000 1.86893 6 1PX 0.02849 0.12521 0.22818 0.00000 -0.24747 7 1PY 0.11241 -0.22806 -0.06123 0.00000 -0.07806 8 1PZ 0.00000 0.00000 0.00000 -0.33675 0.00000 9 3 S 1S 0.06018 -0.17696 -0.02784 0.00000 0.06015 10 1PX 0.33377 -0.46924 0.37396 0.00000 -0.33359 11 1PY -0.15156 0.54034 0.36814 0.00000 -0.15163 12 1PZ 0.00000 0.00000 0.00000 0.68517 0.00000 13 1D 0 -0.07884 0.16186 -0.15751 0.00000 -0.07879 14 1D+1 0.00000 0.00000 0.00000 0.29208 0.00000 15 1D-1 0.00000 0.00000 0.00000 -0.04932 0.00000 16 1D+2 0.11978 -0.22769 0.35347 0.00000 0.11967 17 1D-2 -0.05065 0.22568 0.20146 0.00000 0.05070 6 7 8 9 10 6 1PX 1.44447 7 1PY -0.01097 1.67744 8 1PZ 0.00000 0.00000 1.57402 9 3 S 1S 0.17697 -0.02776 0.00000 1.90272 10 1PX -0.46897 -0.37438 0.00000 -0.00006 0.77640 11 1PY -0.54070 0.36772 0.00000 0.24592 0.00001 12 1PZ 0.00000 0.00000 0.68512 0.00000 0.00000 13 1D 0 -0.16178 -0.15757 0.00000 0.11564 -0.00003 14 1D+1 0.00000 0.00000 -0.29202 0.00000 0.00000 15 1D-1 0.00000 0.00000 -0.04940 0.00000 0.00000 16 1D+2 0.22739 0.35364 0.00000 -0.19956 0.00006 17 1D-2 0.22592 -0.20106 0.00000 -0.00006 -0.08482 11 12 13 14 15 11 1PY 0.88937 12 1PZ 0.00000 0.75884 13 1D 0 0.12349 0.00000 0.08574 14 1D+1 0.00000 0.00005 0.00000 0.08928 15 1D-1 0.00000 -0.05467 0.00000 0.00001 0.00394 16 1D+2 -0.10490 0.00000 -0.14515 0.00000 0.00000 17 1D-2 -0.00002 0.00000 -0.00005 0.00000 0.00000 16 17 16 1D+2 0.26116 17 1D-2 0.00007 0.10296 Full Mulliken population analysis: 1 2 3 4 5 1 1 O 1S 1.86882 2 1PX 0.00000 1.44458 3 1PY 0.00000 0.00000 1.67741 4 1PZ 0.00000 0.00000 0.00000 1.57393 5 2 O 1S 0.00000 0.00000 0.00000 0.00000 1.86893 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 3 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 14 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 15 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 16 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.44447 7 1PY 0.00000 1.67744 8 1PZ 0.00000 0.00000 1.57402 9 3 S 1S 0.00000 0.00000 0.00000 1.90272 10 1PX 0.00000 0.00000 0.00000 0.00000 0.77640 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 14 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 15 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 16 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.88937 12 1PZ 0.00000 0.75884 13 1D 0 0.00000 0.00000 0.08574 14 1D+1 0.00000 0.00000 0.00000 0.08928 15 1D-1 0.00000 0.00000 0.00000 0.00000 0.00394 16 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 16 1D+2 0.26116 17 1D-2 0.00000 0.10296 Gross orbital populations: 1 1 1 O 1S 1.86882 2 1PX 1.44458 3 1PY 1.67741 4 1PZ 1.57393 5 2 O 1S 1.86893 6 1PX 1.44447 7 1PY 1.67744 8 1PZ 1.57402 9 3 S 1S 1.90272 10 1PX 0.77640 11 1PY 0.88937 12 1PZ 0.75884 13 1D 0 0.08574 14 1D+1 0.08928 15 1D-1 0.00394 16 1D+2 0.26116 17 1D-2 0.10296 Condensed to atoms (all electrons): 1 2 3 1 O 6.564741 0.000000 0.000000 2 O 0.000000 6.564853 0.000000 3 S 0.000000 0.000000 4.870406 Mulliken charges: 1 1 O -0.564741 2 O -0.564853 3 S 1.129594 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.564741 2 O -0.564853 3 S 1.129594 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0007 Y= 1.9721 Z= 0.0000 Tot= 1.9721 N-N= 5.424485815715D+01 E-N=-8.904806873413D+01 KE=-7.645638681561D+00 Symmetry A' KE=-6.539643094472D+00 Symmetry A" KE=-1.105995587090D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.196886 -0.852213 2 O -1.129697 -0.830184 3 O -0.744282 -0.538162 4 O -0.568588 -0.331391 5 O -0.553966 -0.325310 6 O -0.547766 -0.313881 7 O -0.448743 -0.221607 8 O -0.447879 -0.218821 9 O -0.360336 -0.191250 10 V -0.021755 -0.065353 11 V 0.007441 -0.031848 12 V 0.106958 0.051001 13 V 0.300122 0.010125 14 V 0.307665 -0.064445 15 V 0.310711 -0.036086 16 V 0.323145 -0.041357 17 V 0.348582 0.009905 Total kinetic energy from orbitals=-7.645638681561D+00 1|1| IMPERIAL COLLEGE-CHWS-292|FOpt|RPM6|ZDO|O2S1|NA2615|16-Dec-2017|0 ||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop =full gfprint||Title Card Required||0,1|O,2.390093073,0.9971178787,-0. 4639525911|O,1.8880752019,-1.4527238801,-1.2834503434|S,2.2854327251,- 0.4028769985,-0.4396110655||Version=EM64W-G09RevD.01|State=1-A'|HF=-0. 1001377|RMSD=7.394e-009|RMSF=1.072e-004|Dipole=0.2315905,-0.2767338,0. 6868611|PG=CS [SG(O2S1)]||@ Where a calculator on the ENIAC is equipped with 18,000 vacuum tubes and weighs 30 tons, computers inthe future may have only 1,000 vacuum tubes and weigh only 1 1/2 tons. ---Popular Mechanics, March 1949 Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Dec 16 16:36:59 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=1,24=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\SO2_MIN_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. O,0,2.390093073,0.9971178787,-0.4639525911 O,0,1.8880752019,-1.4527238801,-1.2834503434 S,0,2.2854327251,-0.4028769985,-0.4396110655 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.4041 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.4043 calculate D2E/DX2 analytically ! ! A1 A(1,3,2) 139.1182 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 2.390093 0.997118 -0.463953 2 8 0 1.888075 -1.452724 -1.283450 3 16 0 2.285433 -0.402877 -0.439611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 O 2.631601 0.000000 3 S 1.404113 1.404328 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 1.315800 -0.244898 0.000000 2 8 0 -1.315800 -0.245514 0.000000 3 16 0 0.000000 0.245206 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 131.4119501 9.1248392 8.5323773 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom O1 Shell 1 SP 6 bf 1 - 4 2.486502401920 -0.462789475652 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 O2 Shell 2 SP 6 bf 5 - 8 -2.486502401920 -0.463953665291 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 S3 Shell 3 SPD 6 bf 9 - 17 0.000000000000 0.463371570471 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 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 54.2448581571 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: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\SO2_MIN_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=1872434. 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) = -0.100137710793 A.U. after 2 cycles NFock= 1 Conv=0.99D-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=6.32D-05 Max=2.95D-04 NDo= 12 LinEq1: Iter= 6 NonCon= 12 RMS=6.26D-06 Max=2.29D-05 NDo= 12 LinEq1: Iter= 7 NonCon= 12 RMS=1.40D-06 Max=4.89D-06 NDo= 12 LinEq1: Iter= 8 NonCon= 8 RMS=3.87D-07 Max=1.26D-06 NDo= 12 LinEq1: Iter= 9 NonCon= 7 RMS=7.10D-08 Max=2.78D-07 NDo= 12 LinEq1: Iter= 10 NonCon= 0 RMS=6.33D-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 -- -1.19689 -1.12970 -0.74428 -0.56859 -0.55397 Alpha occ. eigenvalues -- -0.54777 -0.44874 -0.44788 -0.36034 Alpha virt. eigenvalues -- -0.02175 0.00744 0.10696 0.30012 0.30767 Alpha virt. eigenvalues -- 0.31071 0.32314 0.34858 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.19689 -1.12970 -0.74428 -0.56859 -0.55397 1 1 O 1S 0.45015 -0.58396 0.52148 0.00000 0.08514 2 1PX -0.25208 0.16113 0.27730 0.00000 0.23112 3 1PY 0.06294 -0.07902 -0.11706 0.00000 0.51925 4 1PZ 0.00000 0.00000 0.00000 0.55642 0.00000 5 2 O 1S 0.44861 0.58517 0.52152 0.00000 0.08675 6 1PX 0.25157 0.16180 -0.27721 0.00000 -0.23337 7 1PY 0.06283 0.07925 -0.11716 0.00000 0.51731 8 1PZ 0.00000 0.00000 0.00000 0.55589 0.00000 9 3 S 1S 0.63679 0.00085 -0.51941 0.00000 0.11761 10 1PX 0.00073 -0.49624 0.00007 0.00000 0.00081 11 1PY -0.20243 -0.00037 -0.06819 0.00000 0.55896 12 1PZ 0.00000 0.00000 0.00000 0.61597 0.00000 13 1D 0 -0.07199 -0.00008 -0.01382 0.00000 -0.01876 14 1D+1 0.00000 0.00000 0.00000 0.00012 0.00000 15 1D-1 0.00000 0.00000 0.00000 -0.04438 0.00000 16 1D+2 0.09850 0.00008 0.01651 0.00000 0.11616 17 1D-2 -0.00008 0.07506 -0.00001 0.00000 0.00002 6 7 8 9 10 O O O O V Eigenvalues -- -0.54777 -0.44874 -0.44788 -0.36034 -0.02175 1 1 O 1S 0.33389 0.00000 -0.00256 0.00913 0.00000 2 1PX 0.48753 0.00000 -0.35934 0.36832 0.00000 3 1PY -0.28452 0.00000 -0.58866 -0.34308 0.00000 4 1PZ 0.00000 -0.69091 0.00000 0.00000 -0.43262 5 2 O 1S -0.33344 0.00000 0.00262 0.00917 0.00000 6 1PX 0.48626 0.00000 -0.35981 -0.36817 0.00000 7 1PY 0.28721 0.00000 0.58893 -0.34325 0.00000 8 1PZ 0.00000 0.69137 0.00000 0.00000 -0.43260 9 3 S 1S 0.00033 0.00000 0.00004 0.51208 0.00000 10 1PX -0.36992 0.00000 -0.07144 -0.00001 0.00000 11 1PY 0.00124 0.00000 0.00021 0.29430 0.00000 12 1PZ 0.00000 0.00022 0.00000 0.00000 0.78696 13 1D 0 -0.00005 0.00000 0.00000 0.19272 0.00000 14 1D+1 0.00000 -0.21128 0.00000 0.00000 -0.00007 15 1D-1 0.00000 -0.00004 0.00000 0.00000 0.07993 16 1D+2 0.00026 0.00000 0.00009 -0.32728 0.00000 17 1D-2 0.05397 0.00000 -0.20720 -0.00012 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.00744 0.10696 0.30012 0.30767 0.31071 1 1 O 1S 0.09706 -0.19815 -0.07818 0.00000 0.05571 2 1PX -0.35156 0.25958 0.16523 0.00000 -0.13872 3 1PY -0.25248 -0.25371 -0.17512 0.00000 0.03970 4 1PZ 0.00000 0.00000 0.00000 0.05951 0.00000 5 2 O 1S 0.09698 0.19812 -0.07813 0.00000 0.05570 6 1PX 0.35165 0.25968 -0.16521 0.00000 0.13876 7 1PY -0.25235 0.25383 -0.17508 0.00000 0.03973 8 1PZ 0.00000 0.00000 0.00000 0.05950 0.00000 9 3 S 1S -0.15783 -0.00004 0.12907 0.00000 -0.08409 10 1PX -0.00023 0.75969 0.00004 0.00000 -0.00001 11 1PY 0.74312 0.00022 -0.00813 0.00000 0.05502 12 1PZ 0.00000 0.00000 0.00000 -0.03572 0.00000 13 1D 0 -0.15470 0.00004 -0.00776 0.00000 0.96599 14 1D+1 0.00000 0.00000 0.00000 -0.00013 0.00000 15 1D-1 0.00000 0.00000 0.00000 0.99581 0.00000 16 1D+2 0.07372 -0.00020 0.92471 0.00000 0.09436 17 1D-2 -0.00005 0.28415 0.00062 0.00000 -0.00018 16 17 V V Eigenvalues -- 0.32314 0.34858 1 1 O 1S 0.00000 0.08769 2 1PX 0.00000 -0.20047 3 1PY 0.00000 -0.03064 4 1PZ -0.14944 0.00000 5 2 O 1S 0.00000 -0.08758 6 1PX 0.00000 -0.20032 7 1PY 0.00000 0.03060 8 1PZ 0.14936 0.00000 9 3 S 1S 0.00000 -0.00007 10 1PX 0.00000 -0.18620 11 1PY 0.00000 0.00000 12 1PZ 0.00003 0.00000 13 1D 0 0.00000 0.00020 14 1D+1 0.97743 0.00000 15 1D-1 0.00014 0.00000 16 1D+2 0.00000 -0.00057 17 1D-2 0.00000 0.93155 Density Matrix: 1 2 3 4 5 1 1 O 1S 1.86882 2 1PX 0.24757 1.44458 3 1PY -0.07797 0.01079 1.67741 4 1PZ 0.00000 0.00000 0.00000 1.57393 5 2 O 1S 0.05663 -0.02851 0.11235 0.00000 1.86893 6 1PX 0.02849 0.12521 0.22818 0.00000 -0.24747 7 1PY 0.11241 -0.22806 -0.06123 0.00000 -0.07806 8 1PZ 0.00000 0.00000 0.00000 -0.33675 0.00000 9 3 S 1S 0.06018 -0.17696 -0.02784 0.00000 0.06015 10 1PX 0.33377 -0.46924 0.37396 0.00000 -0.33359 11 1PY -0.15156 0.54034 0.36814 0.00000 -0.15163 12 1PZ 0.00000 0.00000 0.00000 0.68517 0.00000 13 1D 0 -0.07884 0.16186 -0.15751 0.00000 -0.07879 14 1D+1 0.00000 0.00000 0.00000 0.29208 0.00000 15 1D-1 0.00000 0.00000 0.00000 -0.04932 0.00000 16 1D+2 0.11978 -0.22769 0.35347 0.00000 0.11967 17 1D-2 -0.05065 0.22568 0.20146 0.00000 0.05070 6 7 8 9 10 6 1PX 1.44447 7 1PY -0.01097 1.67744 8 1PZ 0.00000 0.00000 1.57402 9 3 S 1S 0.17697 -0.02776 0.00000 1.90272 10 1PX -0.46897 -0.37438 0.00000 -0.00006 0.77640 11 1PY -0.54070 0.36772 0.00000 0.24592 0.00001 12 1PZ 0.00000 0.00000 0.68512 0.00000 0.00000 13 1D 0 -0.16178 -0.15757 0.00000 0.11564 -0.00003 14 1D+1 0.00000 0.00000 -0.29202 0.00000 0.00000 15 1D-1 0.00000 0.00000 -0.04940 0.00000 0.00000 16 1D+2 0.22739 0.35364 0.00000 -0.19956 0.00006 17 1D-2 0.22592 -0.20106 0.00000 -0.00006 -0.08482 11 12 13 14 15 11 1PY 0.88937 12 1PZ 0.00000 0.75884 13 1D 0 0.12349 0.00000 0.08574 14 1D+1 0.00000 0.00005 0.00000 0.08928 15 1D-1 0.00000 -0.05467 0.00000 0.00001 0.00394 16 1D+2 -0.10490 0.00000 -0.14515 0.00000 0.00000 17 1D-2 -0.00002 0.00000 -0.00005 0.00000 0.00000 16 17 16 1D+2 0.26116 17 1D-2 0.00007 0.10296 Full Mulliken population analysis: 1 2 3 4 5 1 1 O 1S 1.86882 2 1PX 0.00000 1.44458 3 1PY 0.00000 0.00000 1.67741 4 1PZ 0.00000 0.00000 0.00000 1.57393 5 2 O 1S 0.00000 0.00000 0.00000 0.00000 1.86893 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 3 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 14 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 15 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 16 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.44447 7 1PY 0.00000 1.67744 8 1PZ 0.00000 0.00000 1.57402 9 3 S 1S 0.00000 0.00000 0.00000 1.90272 10 1PX 0.00000 0.00000 0.00000 0.00000 0.77640 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 14 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 15 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 16 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.88937 12 1PZ 0.00000 0.75884 13 1D 0 0.00000 0.00000 0.08574 14 1D+1 0.00000 0.00000 0.00000 0.08928 15 1D-1 0.00000 0.00000 0.00000 0.00000 0.00394 16 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 16 1D+2 0.26116 17 1D-2 0.00000 0.10296 Gross orbital populations: 1 1 1 O 1S 1.86882 2 1PX 1.44458 3 1PY 1.67741 4 1PZ 1.57393 5 2 O 1S 1.86893 6 1PX 1.44447 7 1PY 1.67744 8 1PZ 1.57402 9 3 S 1S 1.90272 10 1PX 0.77640 11 1PY 0.88937 12 1PZ 0.75884 13 1D 0 0.08574 14 1D+1 0.08928 15 1D-1 0.00394 16 1D+2 0.26116 17 1D-2 0.10296 Condensed to atoms (all electrons): 1 2 3 1 O 6.564741 0.000000 0.000000 2 O 0.000000 6.564853 0.000000 3 S 0.000000 0.000000 4.870406 Mulliken charges: 1 1 O -0.564741 2 O -0.564853 3 S 1.129594 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.564741 2 O -0.564853 3 S 1.129594 APT charges: 1 1 O -0.631841 2 O -0.632019 3 S 1.263862 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.631841 2 O -0.632019 3 S 1.263862 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0007 Y= 1.9721 Z= 0.0000 Tot= 1.9721 N-N= 5.424485815715D+01 E-N=-8.904806873349D+01 KE=-7.645638682000D+00 Symmetry A' KE=-6.539643094141D+00 Symmetry A" KE=-1.105995587860D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.196886 -0.852213 2 O -1.129697 -0.830184 3 O -0.744282 -0.538162 4 O -0.568588 -0.331391 5 O -0.553966 -0.325310 6 O -0.547766 -0.313881 7 O -0.448743 -0.221607 8 O -0.447879 -0.218821 9 O -0.360336 -0.191250 10 V -0.021755 -0.065353 11 V 0.007441 -0.031848 12 V 0.106958 0.051001 13 V 0.300122 0.010125 14 V 0.307665 -0.064445 15 V 0.310711 -0.036086 16 V 0.323145 -0.041357 17 V 0.348582 0.009905 Total kinetic energy from orbitals=-7.645638682000D+00 Exact polarizability: 44.153 0.010 10.194 0.000 0.000 7.693 Approx polarizability: 50.652 0.012 8.654 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 --- -13.7594 -9.3883 -0.0176 -0.0012 0.0007 1.2450 Low frequencies --- 224.2995 993.0274 1284.5548 Diagonal vibrational polarizability: 3.4200717 34.2136742 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 -- 224.2991 993.0274 1284.5548 Red. masses -- 20.3577 16.5858 20.8730 Frc consts -- 0.6034 9.6363 20.2927 IR Inten -- 63.1467 15.9799 209.7040 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 8 -0.30 0.52 0.00 -0.67 -0.19 0.00 0.55 0.21 0.00 3 16 0.00 -0.52 0.00 0.00 0.19 0.00 -0.55 0.00 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 8 and mass 15.99491 Atom 3 has atomic number 16 and mass 31.97207 Molecular mass: 63.96190 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 13.73346 197.78334 211.51681 X 1.00000 -0.00025 0.00000 Y 0.00025 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 6.30677 0.43792 0.40949 Rotational constants (GHZ): 131.41195 9.12484 8.53238 Zero-point vibrational energy 14964.6 (Joules/Mol) 3.57662 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 322.72 1428.74 1848.19 (Kelvin) Zero-point correction= 0.005700 (Hartree/Particle) Thermal correction to Energy= 0.009106 Thermal correction to Enthalpy= 0.010050 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 61.415 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.386 Rotational 0.889 2.981 20.979 Vibrational 3.936 2.345 2.049 Vibration 1 0.649 1.804 1.924 Q Log10(Q) Ln(Q) Total Bot 0.629972D+09 8.799322 20.261187 Total V=0 0.263632D+12 11.420998 26.297820 Vib (Bot) 0.365158D-02 -2.437519 -5.612596 Vib (Bot) 1 0.880273D+00 -0.055383 -0.127524 Vib (V=0) 0.152812D+01 0.184157 0.424038 Vib (V=0) 1 0.151236D+01 0.179656 0.413674 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.201065D+08 7.303337 16.816555 Rotational 0.858033D+04 3.933504 9.057227 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000024593 0.000239720 0.000013869 2 8 -0.000002818 -0.000030955 -0.000000823 3 16 -0.000021775 -0.000208765 -0.000013046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000239720 RMS 0.000107216 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000240609 RMS 0.000142705 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 0.54187 R2 0.00996 0.54143 A1 0.05954 0.05951 0.07102 ITU= 0 Eigenvalues --- 0.05670 0.53169 0.56593 Angle between quadratic step and forces= 32.40 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00036885 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.33D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65339 0.00024 0.00000 0.00040 0.00040 2.65379 R2 2.65379 0.00002 0.00000 0.00000 0.00000 2.65379 A1 2.42807 0.00005 0.00000 0.00039 0.00039 2.42846 Item Value Threshold Converged? Maximum Force 0.000241 0.000450 YES RMS Force 0.000143 0.000300 YES Maximum Displacement 0.000364 0.001800 YES RMS Displacement 0.000369 0.001200 YES Predicted change in Energy=-5.811514D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.4041 -DE/DX = 0.0002 ! ! R2 R(2,3) 1.4043 -DE/DX = 0.0 ! ! A1 A(1,3,2) 139.1182 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-292|Freq|RPM6|ZDO|O2S1|NA2615|16-Dec-2017|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|O,2.390093073,0.9971178787,-0.4639525911|O,1.88807 52019,-1.4527238801,-1.2834503434|S,2.2854327251,-0.4028769985,-0.4396 110655||Version=EM64W-G09RevD.01|State=1-A'|HF=-0.1001377|RMSD=9.938e- 010|RMSF=1.072e-004|ZeroPoint=0.0056997|Thermal=0.0091057|Dipole=0.231 5905,-0.2767338,0.6868611|DipoleDeriv=-0.4275436,-0.0125944,-0.0387073 ,-0.0710276,-0.9665698,-0.0703448,-0.0258813,0.0876327,-0.5014107,-0.4 613257,-0.1330333,-0.1033468,-0.0747076,-0.7701235,-0.1234344,-0.11614 92,-0.2811212,-0.664609,0.8888718,0.1456274,0.1420532,0.1457351,1.7366 93,0.1937794,0.1420296,0.1934884,1.1660201|Polar=9.2428744,6.2088585,3 9.6082047,2.8271581,9.7806831,13.1896076|HyperPolar=1.6367469,8.703886 5,12.3635863,-84.5066584,6.0177641,18.580247,52.3149798,16.7386168,39. 1028858,32.8273657|PG=CS [SG(O2S1)]|NImag=0||0.00529535,0.04797687,0.5 3827330,0.00400793,0.01153999,0.00822036,-0.00129744,0.00199371,-0.003 97528,0.04110103,-0.00976741,-0.02195842,-0.02158449,0.11372947,0.3291 0719,-0.00139373,0.01021239,-0.00599854,0.08615780,0.23523551,0.181297 95,-0.00399788,-0.04997059,-0.00003261,-0.03980357,-0.10396212,-0.0847 6407,0.04380140,-0.03820949,-0.51631499,0.01004445,-0.11572322,-0.3071 4878,-0.24544798,0.15393277,0.82346388,-0.00261415,-0.02175236,-0.0022 2167,-0.08218252,-0.21365117,-0.17529934,0.08479662,0.23540367,0.17752 079||-0.00002459,-0.00023972,-0.00001387,0.00000282,0.00003095,0.00000 082,0.00002178,0.00020877,0.00001305|||@ In the beginning the Universe was created. This has made a lot of people very angry and been widely regarded as a bad move. -D.Adams Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Dec 16 16:37:02 2017.