Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 24884. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 04-Dec-2017 ****************************************** %chk=H:\Yr3\Comp Labs\Transition Structures\Exercise 3\so2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine gfprint pop=f ull ---------------------------------------------------------------------- 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 2.38868 0.99823 -0.46786 S 2.28776 -0.4063 -0.43254 O 1.88716 -1.45034 -1.28653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4086 estimate D2E/DX2 ! ! R2 R(2,3) 1.4071 estimate D2E/DX2 ! ! A1 A(1,2,3) 138.1621 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 2.388678 0.998229 -0.467864 2 16 0 2.287763 -0.406298 -0.432535 3 8 0 1.887161 -1.450335 -1.286533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 S 1.408591 0.000000 3 O 2.630058 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 -0.253479 0.000000 2 16 0 0.000000 0.251330 0.000000 3 8 0 -1.315027 -0.249181 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 125.0859837 9.1355478 8.5137532 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom O1 Shell 1 SP 6 bf 1 - 4 2.485041136018 -0.479005221417 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 0.474944762914 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 -2.485041136018 -0.470884304411 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 54.2136084534 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= 11 Cut=1.00D-07 Err=4.89D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100115543682 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 0.29581 0.30394 Alpha virt. eigenvalues -- 0.30704 0.31881 0.34509 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 0.44409 0.58949 0.52138 0.00000 0.09638 2 1PX -0.24956 -0.16313 0.27516 0.00000 0.25194 3 1PY 0.06431 0.08186 -0.11936 0.00000 0.50526 4 1PZ 0.00000 0.00000 0.00000 0.55438 0.00000 5 2 S 1S 0.63591 0.00593 -0.52093 0.00000 0.12126 6 1PX -0.00507 0.49415 -0.00047 0.00000 -0.00999 7 1PY -0.20583 -0.00259 -0.06865 0.00000 0.55673 8 1PZ 0.00000 0.00000 0.00000 0.61567 0.00000 9 1D 0 -0.07142 -0.00055 -0.01331 0.00000 -0.01840 10 1D+1 0.00000 0.00000 0.00000 -0.00083 0.00000 11 1D-1 0.00000 0.00000 0.00000 -0.04523 0.00000 12 1D+2 0.09653 0.00052 0.01555 0.00000 0.11700 13 1D-2 0.00057 -0.07621 0.00006 0.00000 0.00052 14 3 O 1S 0.45484 -0.58104 0.52110 0.00000 0.07738 15 1PX 0.25309 -0.15844 -0.27581 0.00000 -0.22529 16 1PY 0.06509 -0.08023 -0.11870 0.00000 0.52576 17 1PZ 0.00000 0.00000 0.00000 0.55818 0.00000 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 -0.30615 0.00000 0.58558 -0.35109 0.00000 4 1PZ 0.00000 0.69289 0.00000 0.00000 -0.43219 5 2 S 1S -0.00377 0.00000 0.00033 0.51013 0.00000 6 1PX -0.37156 0.00000 0.07258 0.00007 0.00000 7 1PY -0.01503 0.00000 0.00150 0.29906 0.00000 8 1PZ 0.00000 0.00155 0.00000 0.00000 0.78715 9 1D 0 0.00054 0.00000 -0.00003 0.19159 0.00000 10 1D+1 0.00000 0.21058 0.00000 0.00000 0.00052 11 1D-1 0.00000 -0.00030 0.00000 0.00000 0.08174 12 1D+2 -0.00317 0.00000 0.00064 -0.32517 0.00000 13 1D-2 0.05584 0.00000 0.20637 0.00080 0.00000 14 3 O 1S -0.33602 0.00000 -0.00231 0.01045 0.00000 15 1PX 0.49024 0.00000 0.36478 -0.36248 0.00000 16 1PY 0.27559 0.00000 -0.58363 -0.34987 0.00000 17 1PZ 0.00000 -0.68961 0.00000 0.00000 -0.43235 11 12 13 14 15 V V V V V Eigenvalues -- 0.00742 0.10430 0.29581 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 S 1S -0.16069 0.00026 0.12928 0.00000 -0.08201 6 1PX 0.00163 0.75919 -0.00028 0.00000 0.00009 7 1PY 0.74162 -0.00155 -0.00897 0.00000 0.05670 8 1PZ 0.00000 0.00000 0.00000 -0.03666 0.00000 9 1D 0 -0.15860 -0.00025 -0.02582 0.00000 0.96533 10 1D+1 0.00000 0.00000 0.00000 0.00089 0.00000 11 1D-1 0.00000 0.00000 0.00000 0.99563 0.00000 12 1D+2 0.07415 0.00143 0.92367 0.00000 0.11102 13 1D-2 0.00040 0.28957 -0.00434 0.00000 0.00121 14 3 O 1S 0.09866 0.19591 -0.07761 0.00000 0.05415 15 1PX 0.35678 0.25505 -0.16390 0.00000 0.13622 16 1PY -0.24453 0.25706 -0.17857 0.00000 0.03757 17 1PZ 0.00000 0.00000 0.00000 0.06079 0.00000 16 17 V V Eigenvalues -- 0.31881 0.34509 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 S 1S 0.00000 0.00047 6 1PX 0.00000 -0.18971 7 1PY 0.00000 -0.00003 8 1PZ -0.00020 0.00000 9 1D 0 0.00000 -0.00141 10 1D+1 0.97757 0.00000 11 1D-1 -0.00092 0.00000 12 1D+2 0.00000 0.00394 13 1D-2 0.00000 0.92985 14 3 O 1S 0.00000 -0.08878 15 1PX 0.00000 -0.20361 16 1PY 0.00000 0.02556 17 1PZ 0.14920 0.00000 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 S 1S 0.06040 -0.17954 -0.02584 0.00000 1.90148 6 1PX 0.33021 -0.46391 0.38274 0.00000 0.00040 7 1PY -0.15367 0.54928 0.35305 0.00000 0.24996 8 1PZ 0.00000 0.00000 0.00000 0.68479 0.00000 9 1D 0 -0.07703 0.15820 -0.15958 0.00000 0.11403 10 1D+1 0.00000 0.00000 0.00000 0.29091 0.00000 11 1D-1 0.00000 0.00000 0.00000 -0.05056 0.00000 12 1D+2 0.11606 -0.21841 0.35803 0.00000 -0.19678 13 1D-2 -0.05108 0.23051 0.19505 0.00000 0.00042 14 3 O 1S 0.05510 -0.02545 0.11288 0.00000 0.06064 15 1PX 0.02559 0.13296 0.22637 0.00000 0.17944 16 1PY 0.11248 -0.22717 -0.05174 0.00000 -0.02642 17 1PZ 0.00000 0.00000 0.00000 -0.33676 0.00000 6 7 8 9 10 6 1PX 0.77528 7 1PY -0.00010 0.89340 8 1PZ 0.00000 0.00000 0.75811 9 1D 0 0.00019 0.12532 0.00000 0.08465 10 1D+1 0.00000 0.00000 -0.00036 0.00000 0.08869 11 1D-1 0.00000 0.00000 -0.05569 0.00000 -0.00005 12 1D+2 -0.00041 -0.10599 0.00000 -0.14311 0.00000 13 1D-2 -0.08687 0.00015 0.00000 0.00034 0.00000 14 3 O 1S -0.33152 -0.15326 0.00000 -0.07741 0.00000 15 1PX -0.46580 -0.54681 0.00000 -0.15873 0.00000 16 1PY -0.37992 0.35604 0.00000 -0.15913 0.00000 17 1PZ 0.00000 0.00000 0.68517 0.00000 -0.29136 11 12 13 14 15 11 1D-1 0.00409 12 1D+2 0.00000 0.25799 13 1D-2 0.00000 -0.00046 0.10303 14 3 O 1S 0.00000 0.11686 0.05076 1.87010 15 1PX 0.00000 0.22050 0.22890 -0.24668 1.44156 16 1PY 0.00000 0.35686 -0.19785 -0.07972 -0.01500 17 1PZ -0.05008 0.00000 0.00000 0.00000 0.00000 16 17 16 1PY 1.68035 17 1PZ 0.00000 1.57423 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 S 1S 0.00000 0.00000 0.00000 0.00000 1.90148 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 0.77528 7 1PY 0.00000 0.89340 8 1PZ 0.00000 0.00000 0.75811 9 1D 0 0.00000 0.00000 0.00000 0.08465 10 1D+1 0.00000 0.00000 0.00000 0.00000 0.08869 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 0.00409 12 1D+2 0.00000 0.25799 13 1D-2 0.00000 0.00000 0.10303 14 3 O 1S 0.00000 0.00000 0.00000 1.87010 15 1PX 0.00000 0.00000 0.00000 0.00000 1.44156 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 1.68035 17 1PZ 0.00000 1.57423 Gross orbital populations: 1 1 1 O 1S 1.87086 2 1PX 1.44077 3 1PY 1.68053 4 1PZ 1.57487 5 2 S 1S 1.90148 6 1PX 0.77528 7 1PY 0.89340 8 1PZ 0.75811 9 1D 0 0.08465 10 1D+1 0.08869 11 1D-1 0.00409 12 1D+2 0.25799 13 1D-2 0.10303 14 3 O 1S 1.87010 15 1PX 1.44156 16 1PY 1.68035 17 1PZ 1.57423 Condensed to atoms (all electrons): 1 2 3 1 O 6.567033 0.000000 0.000000 2 S 0.000000 4.866730 0.000000 3 O 0.000000 0.000000 6.566237 Mulliken charges: 1 1 O -0.567033 2 S 1.133270 3 O -0.566237 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.567033 2 S 1.133270 3 O -0.566237 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0049 Y= 2.0389 Z= 0.0000 Tot= 2.0389 N-N= 5.421360845343D+01 E-N=-8.900280818050D+01 KE=-7.635459543248D+00 Symmetry A' KE=-6.532326917833D+00 Symmetry A" KE=-1.103132625415D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.195779 -0.850570 2 O -1.127148 -0.827716 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 -0.191803 10 V -0.023122 -0.066364 11 V 0.007423 -0.031553 12 V 0.104304 0.047881 13 V 0.295814 0.010047 14 V 0.303944 -0.064227 15 V 0.307038 -0.037532 16 V 0.318811 -0.041798 17 V 0.345095 0.011003 Total kinetic energy from orbitals=-7.635459543248D+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 -0.000181923 -0.003363418 0.000246109 2 16 -0.000380785 0.002106348 -0.001491637 3 8 0.000562708 0.001257070 0.001245528 ------------------------------------------------------------------- Cartesian Forces: Max 0.003363418 RMS 0.001551384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003372921 RMS 0.002236454 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 1.17086 R2 0.00000 1.17984 A1 0.00000 0.00000 0.25000 ITU= 0 Eigenvalues --- 0.25000 1.17086 1.17984 RFO step: Lambda=-1.34542785D-05 EMin= 2.50000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00178113 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 4.44D-16 for atom 3. 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 2.41138 0.00046 0.00000 0.00183 0.00183 2.41322 Item Value Threshold Converged? Maximum Force 0.003373 0.000450 NO RMS Force 0.002236 0.000300 NO Maximum Displacement 0.001729 0.001800 YES RMS Displacement 0.001781 0.001200 NO Predicted change in Energy=-6.727139D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.388709 0.997314 -0.467581 2 16 0 2.287485 -0.405691 -0.433420 3 8 0 1.887409 -1.450027 -1.285931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 S 1.407066 0.000000 3 O 2.628779 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 -0.251695 0.000000 2 16 0 0.000000 0.250517 0.000000 3 8 0 -1.314389 -0.249339 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 125.8985395 9.1444399 8.5252239 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 54.2273825202 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\so2.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=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=1.37D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100126430110 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 -0.000061925 -0.001917779 0.000253353 2 16 -0.000293448 0.001258183 -0.001069420 3 8 0.000355373 0.000659595 0.000816067 ------------------------------------------------------------------- Cartesian Forces: Max 0.001917779 RMS 0.000930114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001922848 RMS 0.001319003 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=-6.73D-06 R= 1.62D+00 TightC=F SS= 1.41D+00 RLast= 3.76D-03 DXNew= 5.0454D-01 1.1271D-02 Trust test= 1.62D+00 RLast= 3.76D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.73441 R2 -0.24818 1.03910 A1 0.15088 0.08192 0.23755 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.16853 0.66457 1.17797 RFO step: Lambda=-2.62715140D-06 EMin= 1.68526748D-01 Quartic linear search produced a step of 1.60760. Iteration 1 RMS(Cart)= 0.00445492 RMS(Int)= 0.00001247 Iteration 2 RMS(Cart)= 0.00001436 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.93D-16 for atom 3. 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 0.00645 2.41966 Item Value Threshold Converged? Maximum Force 0.001923 0.000450 NO RMS Force 0.001319 0.000300 NO Maximum Displacement 0.005286 0.001800 NO RMS Displacement 0.004453 0.001200 NO Predicted change in Energy=-8.066080D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.389136 0.996278 -0.466199 2 16 0 2.286575 -0.404155 -0.436217 3 8 0 1.887891 -1.450527 -1.284516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 S 1.404504 0.000000 3 O 2.628259 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 1.314129 -0.247632 0.000000 2 16 0 0.000000 0.248046 0.000000 3 8 0 -1.314129 -0.248459 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 128.4200951 9.1480580 8.5397271 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 54.2474662757 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\so2.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=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=5.02D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100135393121 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 0.000097402 0.000330129 0.000190903 2 16 -0.000131052 -0.000161236 -0.000318937 3 8 0.000033651 -0.000168893 0.000128034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330129 RMS 0.000196032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000560220 RMS 0.000376708 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=-8.07D-06 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 8.50D-03 DXNew= 5.0454D-01 2.5507D-02 Trust test= 1.11D+00 RLast= 8.50D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.87976 R2 -0.19280 1.05735 A1 0.23009 0.12423 0.22893 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.12146 0.86327 1.18130 RFO step: Lambda=-1.36809148D-06 EMin= 1.21463851D-01 Quartic linear search produced a step of 0.13405. Iteration 1 RMS(Cart)= 0.00217696 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 9.42D-16 for atom 1. 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 0.002491 0.001800 NO RMS Displacement 0.002176 0.001200 NO Predicted change in Energy=-8.122442D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.389464 0.996516 -0.465363 2 16 0 2.286132 -0.403600 -0.437535 3 8 0 1.888006 -1.451319 -1.284034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 S 1.404199 0.000000 3 O 2.629368 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 16 0 0.000000 0.246923 0.000000 3 8 0 -1.314684 -0.247431 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 129.5906382 9.1403409 8.5381262 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 54.2478353250 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\so2.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=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=2.90D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100136679382 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 0.000083493 0.000451540 0.000126660 2 16 -0.000087435 -0.000285484 -0.000173752 3 8 0.000003942 -0.000166056 0.000047092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000451540 RMS 0.000204409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000453861 RMS 0.000347443 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 1.0056D-02 Trust test= 1.58D+00 RLast= 3.35D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.92797 R2 -0.15663 1.07266 A1 0.10476 0.10383 0.08679 ITU= 1 1 1 0 Eigenvalues --- 0.05889 0.85475 1.17379 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-6.64921898D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.41368 -1.41368 Iteration 1 RMS(Cart)= 0.00351365 RMS(Int)= 0.00000716 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 3.61D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65355 0.00045 -0.00082 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 0.003858 0.001800 NO RMS Displacement 0.003511 0.001200 NO Predicted change in Energy=-9.280902D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.390020 0.997172 -0.464003 2 16 0 2.285440 -0.402828 -0.439577 3 8 0 1.888142 -1.452748 -1.283352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 S 1.404112 0.000000 3 O 2.631601 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 16 0 0.000000 0.245206 0.000000 3 8 0 -1.315800 -0.245514 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 131.4118708 9.1248403 8.5323779 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 54.2448586756 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\so2.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=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=4.68D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100137710751 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 0.000024588 0.000239806 0.000013860 2 16 -0.000021777 -0.000208853 -0.000013051 3 8 -0.000002811 -0.000030954 -0.000000808 ------------------------------------------------------------------- Cartesian Forces: Max 0.000239806 RMS 0.000107256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000240694 RMS 0.000142754 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 1.5476D-02 Trust test= 1.11D+00 RLast= 5.16D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.73780 R2 -0.22109 1.04892 A1 0.04640 0.09502 0.07425 ITU= 1 1 1 1 Eigenvalues --- 0.05789 0.63572 1.16736 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-7.57653453D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.57126 -1.33585 0.76459 Iteration 1 RMS(Cart)= 0.00039736 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.78D-15 for atom 3. 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=-4.829040D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4041 -DE/DX = 0.0002 ! ! R2 R(2,3) 1.4043 -DE/DX = 0.0 ! ! A1 A(1,2,3) 139.1182 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.390020 0.997172 -0.464003 2 16 0 2.285440 -0.402828 -0.439577 3 8 0 1.888142 -1.452748 -1.283352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 S 1.404112 0.000000 3 O 2.631601 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 16 0 0.000000 0.245206 0.000000 3 8 0 -1.315800 -0.245514 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 131.4118708 9.1248403 8.5323779 ********************************************************************** 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 S 1S 0.63679 0.00085 -0.51941 0.00000 0.11761 6 1PX 0.00073 -0.49624 0.00007 0.00000 0.00081 7 1PY -0.20243 -0.00037 -0.06819 0.00000 0.55896 8 1PZ 0.00000 0.00000 0.00000 0.61597 0.00000 9 1D 0 -0.07199 -0.00008 -0.01382 0.00000 -0.01876 10 1D+1 0.00000 0.00000 0.00000 0.00012 0.00000 11 1D-1 0.00000 0.00000 0.00000 -0.04438 0.00000 12 1D+2 0.09850 0.00008 0.01651 0.00000 0.11616 13 1D-2 -0.00008 0.07506 -0.00001 0.00000 0.00002 14 3 O 1S 0.44861 0.58517 0.52152 0.00000 0.08676 15 1PX 0.25157 0.16180 -0.27721 0.00000 -0.23337 16 1PY 0.06283 0.07925 -0.11716 0.00000 0.51731 17 1PZ 0.00000 0.00000 0.00000 0.55589 0.00000 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 S 1S 0.00033 0.00000 0.00004 0.51208 0.00000 6 1PX -0.36992 0.00000 -0.07144 -0.00001 0.00000 7 1PY 0.00124 0.00000 0.00021 0.29430 0.00000 8 1PZ 0.00000 0.00022 0.00000 0.00000 0.78696 9 1D 0 -0.00005 0.00000 0.00000 0.19272 0.00000 10 1D+1 0.00000 -0.21128 0.00000 0.00000 -0.00007 11 1D-1 0.00000 -0.00004 0.00000 0.00000 0.07993 12 1D+2 0.00026 0.00000 0.00009 -0.32728 0.00000 13 1D-2 0.05397 0.00000 -0.20720 -0.00012 0.00000 14 3 O 1S -0.33344 0.00000 0.00262 0.00917 0.00000 15 1PX 0.48626 0.00000 -0.35981 -0.36817 0.00000 16 1PY 0.28721 0.00000 0.58893 -0.34326 0.00000 17 1PZ 0.00000 0.69137 0.00000 0.00000 -0.43260 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 S 1S -0.15783 -0.00004 0.12907 0.00000 -0.08409 6 1PX -0.00023 0.75969 0.00004 0.00000 -0.00001 7 1PY 0.74312 0.00022 -0.00813 0.00000 0.05502 8 1PZ 0.00000 0.00000 0.00000 -0.03572 0.00000 9 1D 0 -0.15470 0.00004 -0.00776 0.00000 0.96599 10 1D+1 0.00000 0.00000 0.00000 -0.00013 0.00000 11 1D-1 0.00000 0.00000 0.00000 0.99581 0.00000 12 1D+2 0.07372 -0.00020 0.92471 0.00000 0.09436 13 1D-2 -0.00005 0.28415 0.00062 0.00000 -0.00018 14 3 O 1S 0.09698 0.19812 -0.07813 0.00000 0.05570 15 1PX 0.35165 0.25968 -0.16521 0.00000 0.13876 16 1PY -0.25235 0.25383 -0.17508 0.00000 0.03973 17 1PZ 0.00000 0.00000 0.00000 0.05950 0.00000 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 S 1S 0.00000 -0.00007 6 1PX 0.00000 -0.18620 7 1PY 0.00000 0.00000 8 1PZ 0.00003 0.00000 9 1D 0 0.00000 0.00020 10 1D+1 0.97743 0.00000 11 1D-1 0.00014 0.00000 12 1D+2 0.00000 -0.00057 13 1D-2 0.00000 0.93155 14 3 O 1S 0.00000 -0.08758 15 1PX 0.00000 -0.20032 16 1PY 0.00000 0.03060 17 1PZ 0.14936 0.00000 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 S 1S 0.06018 -0.17696 -0.02784 0.00000 1.90272 6 1PX 0.33377 -0.46924 0.37396 0.00000 -0.00006 7 1PY -0.15156 0.54034 0.36814 0.00000 0.24592 8 1PZ 0.00000 0.00000 0.00000 0.68517 0.00000 9 1D 0 -0.07884 0.16186 -0.15751 0.00000 0.11564 10 1D+1 0.00000 0.00000 0.00000 0.29208 0.00000 11 1D-1 0.00000 0.00000 0.00000 -0.04932 0.00000 12 1D+2 0.11978 -0.22769 0.35347 0.00000 -0.19956 13 1D-2 -0.05065 0.22568 0.20146 0.00000 -0.00006 14 3 O 1S 0.05663 -0.02851 0.11235 0.00000 0.06015 15 1PX 0.02849 0.12521 0.22818 0.00000 0.17697 16 1PY 0.11241 -0.22806 -0.06123 0.00000 -0.02776 17 1PZ 0.00000 0.00000 0.00000 -0.33675 0.00000 6 7 8 9 10 6 1PX 0.77640 7 1PY 0.00001 0.88937 8 1PZ 0.00000 0.00000 0.75884 9 1D 0 -0.00003 0.12349 0.00000 0.08574 10 1D+1 0.00000 0.00000 0.00005 0.00000 0.08928 11 1D-1 0.00000 0.00000 -0.05467 0.00000 0.00001 12 1D+2 0.00006 -0.10490 0.00000 -0.14515 0.00000 13 1D-2 -0.08482 -0.00002 0.00000 -0.00005 0.00000 14 3 O 1S -0.33359 -0.15163 0.00000 -0.07879 0.00000 15 1PX -0.46897 -0.54070 0.00000 -0.16178 0.00000 16 1PY -0.37438 0.36771 0.00000 -0.15757 0.00000 17 1PZ 0.00000 0.00000 0.68512 0.00000 -0.29202 11 12 13 14 15 11 1D-1 0.00394 12 1D+2 0.00000 0.26116 13 1D-2 0.00000 0.00007 0.10296 14 3 O 1S 0.00000 0.11967 0.05070 1.86893 15 1PX 0.00000 0.22739 0.22592 -0.24747 1.44447 16 1PY 0.00000 0.35365 -0.20106 -0.07806 -0.01097 17 1PZ -0.04940 0.00000 0.00000 0.00000 0.00000 16 17 16 1PY 1.67744 17 1PZ 0.00000 1.57402 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 S 1S 0.00000 0.00000 0.00000 0.00000 1.90272 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 0.88937 8 1PZ 0.00000 0.00000 0.75884 9 1D 0 0.00000 0.00000 0.00000 0.08574 10 1D+1 0.00000 0.00000 0.00000 0.00000 0.08928 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 0.26116 13 1D-2 0.00000 0.00000 0.10296 14 3 O 1S 0.00000 0.00000 0.00000 1.86893 15 1PX 0.00000 0.00000 0.00000 0.00000 1.44447 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 1.67744 17 1PZ 0.00000 1.57402 Gross orbital populations: 1 1 1 O 1S 1.86882 2 1PX 1.44458 3 1PY 1.67741 4 1PZ 1.57393 5 2 S 1S 1.90272 6 1PX 0.77640 7 1PY 0.88937 8 1PZ 0.75884 9 1D 0 0.08574 10 1D+1 0.08928 11 1D-1 0.00394 12 1D+2 0.26116 13 1D-2 0.10296 14 3 O 1S 1.86893 15 1PX 1.44447 16 1PY 1.67744 17 1PZ 1.57402 Condensed to atoms (all electrons): 1 2 3 1 O 6.564741 0.000000 0.000000 2 S 0.000000 4.870406 0.000000 3 O 0.000000 0.000000 6.564853 Mulliken charges: 1 1 O -0.564741 2 S 1.129594 3 O -0.564853 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.564741 2 S 1.129594 3 O -0.564853 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0007 Y= 1.9721 Z= 0.0000 Tot= 1.9721 N-N= 5.424485867560D+01 E-N=-8.904806956491D+01 KE=-7.645638745730D+00 Symmetry A' KE=-6.539643142241D+00 Symmetry A" KE=-1.105995603489D+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=-7.645638745730D+00 1|1| IMPERIAL COLLEGE-CHWS-285|FOpt|RPM6|ZDO|O2S1|AD5215|04-Dec-2017|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine gfprint pop =full||Title Card Required||0,1|O,2.3900203657,0.9971716404,-0.4640027 914|S,2.2854400589,-0.4028276763,-0.4395767103|O,1.8881415754,-1.45274 79641,-1.2833524983||Version=EM64W-G09RevD.01|State=1-A'|HF=-0.1001377 |RMSD=7.396e-009|RMSF=1.073e-004|Dipole=0.2316072,-0.2766792,0.6868779 |PG=CS [SG(O2S1)]||@ Happiness is a conscious choice, not an automatic response. -- Mildred Barthel Job cpu time: 0 days 0 hours 0 minutes 44.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 04 19:18:59 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\so2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. O,0,2.3900203657,0.9971716404,-0.4640027914 S,0,2.2854400589,-0.4028276763,-0.4395767103 O,0,1.8881415754,-1.4527479641,-1.2833524983 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) 1.4043 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 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 2.390020 0.997172 -0.464003 2 16 0 2.285440 -0.402828 -0.439577 3 8 0 1.888142 -1.452748 -1.283352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 S 1.404112 0.000000 3 O 2.631601 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 16 0 0.000000 0.245206 0.000000 3 8 0 -1.315800 -0.245514 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 131.4118708 9.1248403 8.5323779 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom O1 Shell 1 SP 6 bf 1 - 4 2.486502254387 -0.462789358274 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 0.463371710263 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 -2.486502254387 -0.463954062252 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 54.2448586756 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\so2.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) = -0.100137710751 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 S 1S 0.63679 0.00085 -0.51941 0.00000 0.11761 6 1PX 0.00073 -0.49624 0.00007 0.00000 0.00081 7 1PY -0.20243 -0.00037 -0.06819 0.00000 0.55896 8 1PZ 0.00000 0.00000 0.00000 0.61597 0.00000 9 1D 0 -0.07199 -0.00008 -0.01382 0.00000 -0.01876 10 1D+1 0.00000 0.00000 0.00000 0.00012 0.00000 11 1D-1 0.00000 0.00000 0.00000 -0.04438 0.00000 12 1D+2 0.09850 0.00008 0.01651 0.00000 0.11616 13 1D-2 -0.00008 0.07506 -0.00001 0.00000 0.00002 14 3 O 1S 0.44861 0.58517 0.52152 0.00000 0.08676 15 1PX 0.25157 0.16180 -0.27721 0.00000 -0.23337 16 1PY 0.06283 0.07925 -0.11716 0.00000 0.51731 17 1PZ 0.00000 0.00000 0.00000 0.55589 0.00000 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 S 1S 0.00033 0.00000 0.00004 0.51208 0.00000 6 1PX -0.36992 0.00000 -0.07144 -0.00001 0.00000 7 1PY 0.00124 0.00000 0.00021 0.29430 0.00000 8 1PZ 0.00000 0.00022 0.00000 0.00000 0.78696 9 1D 0 -0.00005 0.00000 0.00000 0.19272 0.00000 10 1D+1 0.00000 -0.21128 0.00000 0.00000 -0.00007 11 1D-1 0.00000 -0.00004 0.00000 0.00000 0.07993 12 1D+2 0.00026 0.00000 0.00009 -0.32728 0.00000 13 1D-2 0.05397 0.00000 -0.20720 -0.00012 0.00000 14 3 O 1S -0.33344 0.00000 0.00262 0.00917 0.00000 15 1PX 0.48626 0.00000 -0.35981 -0.36817 0.00000 16 1PY 0.28721 0.00000 0.58893 -0.34326 0.00000 17 1PZ 0.00000 0.69137 0.00000 0.00000 -0.43260 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 S 1S -0.15783 -0.00004 0.12907 0.00000 -0.08409 6 1PX -0.00023 0.75969 0.00004 0.00000 -0.00001 7 1PY 0.74312 0.00022 -0.00813 0.00000 0.05502 8 1PZ 0.00000 0.00000 0.00000 -0.03572 0.00000 9 1D 0 -0.15470 0.00004 -0.00776 0.00000 0.96599 10 1D+1 0.00000 0.00000 0.00000 -0.00013 0.00000 11 1D-1 0.00000 0.00000 0.00000 0.99581 0.00000 12 1D+2 0.07372 -0.00020 0.92471 0.00000 0.09436 13 1D-2 -0.00005 0.28415 0.00062 0.00000 -0.00018 14 3 O 1S 0.09698 0.19812 -0.07813 0.00000 0.05570 15 1PX 0.35165 0.25968 -0.16521 0.00000 0.13876 16 1PY -0.25235 0.25383 -0.17508 0.00000 0.03973 17 1PZ 0.00000 0.00000 0.00000 0.05950 0.00000 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 S 1S 0.00000 -0.00007 6 1PX 0.00000 -0.18620 7 1PY 0.00000 0.00000 8 1PZ 0.00003 0.00000 9 1D 0 0.00000 0.00020 10 1D+1 0.97743 0.00000 11 1D-1 0.00014 0.00000 12 1D+2 0.00000 -0.00057 13 1D-2 0.00000 0.93155 14 3 O 1S 0.00000 -0.08758 15 1PX 0.00000 -0.20032 16 1PY 0.00000 0.03060 17 1PZ 0.14936 0.00000 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 S 1S 0.06018 -0.17696 -0.02784 0.00000 1.90272 6 1PX 0.33377 -0.46924 0.37396 0.00000 -0.00006 7 1PY -0.15156 0.54034 0.36814 0.00000 0.24592 8 1PZ 0.00000 0.00000 0.00000 0.68517 0.00000 9 1D 0 -0.07884 0.16186 -0.15751 0.00000 0.11564 10 1D+1 0.00000 0.00000 0.00000 0.29208 0.00000 11 1D-1 0.00000 0.00000 0.00000 -0.04932 0.00000 12 1D+2 0.11978 -0.22769 0.35347 0.00000 -0.19956 13 1D-2 -0.05065 0.22568 0.20146 0.00000 -0.00006 14 3 O 1S 0.05663 -0.02851 0.11235 0.00000 0.06015 15 1PX 0.02849 0.12521 0.22818 0.00000 0.17697 16 1PY 0.11241 -0.22806 -0.06123 0.00000 -0.02776 17 1PZ 0.00000 0.00000 0.00000 -0.33675 0.00000 6 7 8 9 10 6 1PX 0.77640 7 1PY 0.00001 0.88937 8 1PZ 0.00000 0.00000 0.75884 9 1D 0 -0.00003 0.12349 0.00000 0.08574 10 1D+1 0.00000 0.00000 0.00005 0.00000 0.08928 11 1D-1 0.00000 0.00000 -0.05467 0.00000 0.00001 12 1D+2 0.00006 -0.10490 0.00000 -0.14515 0.00000 13 1D-2 -0.08482 -0.00002 0.00000 -0.00005 0.00000 14 3 O 1S -0.33359 -0.15163 0.00000 -0.07879 0.00000 15 1PX -0.46897 -0.54070 0.00000 -0.16178 0.00000 16 1PY -0.37438 0.36771 0.00000 -0.15757 0.00000 17 1PZ 0.00000 0.00000 0.68512 0.00000 -0.29202 11 12 13 14 15 11 1D-1 0.00394 12 1D+2 0.00000 0.26116 13 1D-2 0.00000 0.00007 0.10296 14 3 O 1S 0.00000 0.11967 0.05070 1.86893 15 1PX 0.00000 0.22739 0.22592 -0.24747 1.44447 16 1PY 0.00000 0.35365 -0.20106 -0.07806 -0.01097 17 1PZ -0.04940 0.00000 0.00000 0.00000 0.00000 16 17 16 1PY 1.67744 17 1PZ 0.00000 1.57402 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 S 1S 0.00000 0.00000 0.00000 0.00000 1.90272 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 0.88937 8 1PZ 0.00000 0.00000 0.75884 9 1D 0 0.00000 0.00000 0.00000 0.08574 10 1D+1 0.00000 0.00000 0.00000 0.00000 0.08928 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 0.26116 13 1D-2 0.00000 0.00000 0.10296 14 3 O 1S 0.00000 0.00000 0.00000 1.86893 15 1PX 0.00000 0.00000 0.00000 0.00000 1.44447 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 1.67744 17 1PZ 0.00000 1.57402 Gross orbital populations: 1 1 1 O 1S 1.86882 2 1PX 1.44458 3 1PY 1.67741 4 1PZ 1.57393 5 2 S 1S 1.90272 6 1PX 0.77640 7 1PY 0.88937 8 1PZ 0.75884 9 1D 0 0.08574 10 1D+1 0.08928 11 1D-1 0.00394 12 1D+2 0.26116 13 1D-2 0.10296 14 3 O 1S 1.86893 15 1PX 1.44447 16 1PY 1.67744 17 1PZ 1.57402 Condensed to atoms (all electrons): 1 2 3 1 O 6.564741 0.000000 0.000000 2 S 0.000000 4.870406 0.000000 3 O 0.000000 0.000000 6.564853 Mulliken charges: 1 1 O -0.564741 2 S 1.129594 3 O -0.564853 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.564741 2 S 1.129594 3 O -0.564853 APT charges: 1 1 O -0.631841 2 S 1.263862 3 O -0.632019 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.631841 2 S 1.263862 3 O -0.632019 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0007 Y= 1.9721 Z= 0.0000 Tot= 1.9721 N-N= 5.424485867560D+01 E-N=-8.904806956427D+01 KE=-7.645638746170D+00 Symmetry A' KE=-6.539643141910D+00 Symmetry A" KE=-1.105995604260D+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=-7.645638746170D+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 --- -13.7617 -9.3896 -0.0174 -0.0012 0.0007 1.2532 Low frequencies --- 224.2995 993.0275 1284.5548 Diagonal vibrational polarizability: 3.4200707 34.2136764 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 993.0275 1284.5548 Red. masses -- 20.3577 16.5858 20.8730 Frc consts -- 0.6034 9.6363 20.2927 IR Inten -- 63.1467 15.9799 209.7039 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 -- 13.73347 197.78332 211.51679 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): 131.41187 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 8.799321 20.261186 Total V=0 0.263632D+12 11.420998 26.297820 Vib (Bot) 0.365158D-02 -2.437520 -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 0.000024588 0.000239806 0.000013861 2 16 -0.000021777 -0.000208855 -0.000013053 3 8 -0.000002811 -0.000030952 -0.000000808 ------------------------------------------------------------------- Cartesian Forces: Max 0.000239806 RMS 0.000107256 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000240694 RMS 0.000142754 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 0.54188 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)= 0.00036903 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.26D-15 for atom 3. 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=-5.815736D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4041 -DE/DX = 0.0002 ! ! R2 R(2,3) 1.4043 -DE/DX = 0.0 ! ! A1 A(1,2,3) 139.1182 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-285|Freq|RPM6|ZDO|O2S1|AD5215|04-Dec-2017|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|O,2.3900203657,0.9971716404,-0.4640027914|S,2.2854 400589,-0.4028276763,-0.4395767103|O,1.8881415754,-1.4527479641,-1.283 3524983||Version=EM64W-G09RevD.01|State=1-A'|HF=-0.1001377|RMSD=9.942e -010|RMSF=1.073e-004|ZeroPoint=0.0056997|Thermal=0.0091057|Dipole=0.23 16072,-0.2766792,0.6868779|DipoleDeriv=-0.427539,-0.0125658,-0.0387026 ,-0.0709985,-0.9665734,-0.070319,-0.0258821,0.0876593,-0.5014117,0.888 8555,0.1455877,0.1420337,0.1456954,1.7367327,0.193753,0.14201,0.193461 8,1.1659967,-0.4613142,-0.1330221,-0.1033319,-0.0746971,-0.7701597,-0. 1234339,-0.1161288,-0.2811213,-0.6645846|Polar=9.2421713,6.2073037,39. 6100858,2.8262305,9.7792461,13.1884261|HyperPolar=1.6352746,8.7029718, 12.3717066,-84.4950832,6.0151533,18.577904,52.3269078,16.734176,39.099 4925,32.8202664|PG=CS [SG(O2S1)]|NImag=0||0.00528985,0.04794669,0.5382 8034,0.00400438,0.01150820,0.00821894,-0.00399282,-0.04994135,-0.00003 017,0.04378399,-0.03818037,-0.51632089,0.01007550,0.15389358,0.8235098 8,-0.00261061,-0.02172146,-0.00222094,0.08477406,0.23536939,0.17749229 ,-0.00129699,0.00199466,-0.00397417,-0.03979122,-0.11571314,-0.0821635 1,0.04108823,-0.00976634,-0.02195956,-0.02158375,-0.10395217,-0.307188 89,-0.21364780,0.11371845,0.32914844,-0.00139373,0.01021326,-0.0059978 5,-0.08474394,-0.24544475,-0.17527157,0.08613768,0.23523140,0.18126949 ||-0.00002459,-0.00023981,-0.00001386,0.00002178,0.00020885,0.00001305 ,0.00000281,0.00003095,0.00000081|||@ Happiness is a conscious choice, not an automatic response. -- Mildred Barthel Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 04 19:19:07 2017.