Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 15200. 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 15-Nov-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\Reactants\s02 seco nd.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O 0. 1.316 -0.24533 O 0. -1.316 -0.24533 S 0. 0. 0.24533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.4045 estimate D2E/DX2 ! ! R2 R(2,3) 1.4045 estimate D2E/DX2 ! ! A1 A(1,3,2) 139.1054 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 1.316001 -0.245327 2 8 0 0.000000 -1.316001 -0.245327 3 16 0 0.000000 0.000000 0.245327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 O 2.632002 0.000000 3 S 1.404493 1.404493 0.000000 Stoichiometry O2S Framework group C2V[C2(S),SGV(O2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 1.316001 -0.245327 2 8 0 0.000000 -1.316001 -0.245327 3 16 0 0.000000 0.000000 0.245327 --------------------------------------------------------------------- Rotational constants (GHZ): 131.2819957 9.1220581 8.5293976 Standard basis: VSTO-6G (5D, 7F) There are 8 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 3 symmetry adapted cartesian basis functions of B1 symmetry. There are 5 symmetry adapted cartesian basis functions of B2 symmetry. There are 7 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 3 symmetry adapted basis functions of B1 symmetry. There are 5 symmetry adapted basis functions of B2 symmetry. 17 basis functions, 108 primitive gaussians, 18 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 54.2414485383 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= 1.00D+00 NBF= 7 2 3 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 7 2 3 5 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) Virtual (B1) (A1) (B1) (B2) (A1) (A2) (A1) (B2) The electronic state of the initial guess is 1-A1. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872484. 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= 8 J= 2 Cut=1.00D-07 Err=4.26D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100137723419 A.U. after 15 cycles NFock= 14 Conv=0.12D-08 -V/T= 0.9869 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -1.19671 -1.12954 -0.74435 -0.56850 -0.55388 Alpha occ. eigenvalues -- -0.54783 -0.44869 -0.44783 -0.36039 Alpha virt. eigenvalues -- -0.02184 0.00738 0.10687 0.29990 0.30748 Alpha virt. eigenvalues -- 0.31052 0.32295 0.34839 Condensed to atoms (all electrons): 1 2 3 1 O 6.564830 0.000000 0.000000 2 O 0.000000 6.564830 0.000000 3 S 0.000000 0.000000 4.870339 Mulliken charges: 1 1 O -0.564830 2 O -0.564830 3 S 1.129661 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.564830 2 O -0.564830 3 S 1.129661 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.9435 Tot= 1.9435 N-N= 5.424144853833D+01 E-N=-8.904287586326D+01 KE=-7.644855488443D+00 Symmetry A1 KE=-3.813542935849D+00 Symmetry A2 KE=-4.431454847355D-01 Symmetry B1 KE=-6.626347839965D-01 Symmetry B2 KE=-2.725532283862D+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 0.000000000 -0.000128824 0.000050294 2 8 0.000000000 0.000128824 0.000050294 3 16 0.000000000 0.000000000 -0.000100588 ------------------------------------------------------------------- Cartesian Forces: Max 0.000128824 RMS 0.000073309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000138277 RMS 0.000112950 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 1.19505 R2 0.00000 1.19505 A1 0.00000 0.00000 0.25000 ITU= 0 Eigenvalues --- 0.25000 1.19505 1.19505 RFO step: Lambda=-3.21262987D-08 EMin= 2.50000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00008626 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.04D-20 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65411 -0.00014 0.00000 -0.00012 -0.00012 2.65399 R2 2.65411 -0.00014 0.00000 -0.00012 -0.00012 2.65399 A1 2.42785 0.00001 0.00000 0.00002 0.00002 2.42787 Item Value Threshold Converged? Maximum Force 0.000138 0.000450 YES RMS Force 0.000113 0.000300 YES Maximum Displacement 0.000098 0.001800 YES RMS Displacement 0.000086 0.001200 YES Predicted change in Energy=-1.606315D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.4045 -DE/DX = -0.0001 ! ! R2 R(2,3) 1.4045 -DE/DX = -0.0001 ! ! A1 A(1,3,2) 139.1054 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 1.316001 -0.245327 2 8 0 0.000000 -1.316001 -0.245327 3 16 0 0.000000 0.000000 0.245327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 O 2.632002 0.000000 3 S 1.404493 1.404493 0.000000 Stoichiometry O2S Framework group C2V[C2(S),SGV(O2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 1.316001 -0.245327 2 8 0 0.000000 -1.316001 -0.245327 3 16 0 0.000000 0.000000 0.245327 --------------------------------------------------------------------- Rotational constants (GHZ): 131.2819957 9.1220581 8.5293976 1|1| IMPERIAL COLLEGE-CHWS-276|FOpt|RPM6|ZDO|O2S1|TW2115|15-Nov-2017|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|O,0.,1.316001,-0.245327|O,0.,-1.316001,-0.245327|S,0.,0 .,0.245327||Version=EM64W-G09RevD.01|State=1-A1|HF=-0.1001377|RMSD=1.1 95e-009|RMSF=7.331e-005|Dipole=0.,0.,0.7646495|PG=C02V [C2(S1),SGV(O2) ]||@ WERE I TO AWAIT PERFECTION, MY BOOK WOULD NEVER BE FINISHED. -- HISTORY OF CHINESE WRITING TAI T'UNG, 13TH CENTURY Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 15 14:56:15 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\Reactants\s02 second.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. O,0,0.,1.316001,-0.245327 O,0,0.,-1.316001,-0.245327 S,0,0.,0.,0.245327 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.4045 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.4045 calculate D2E/DX2 analytically ! ! A1 A(1,3,2) 139.1054 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 1.316001 -0.245327 2 8 0 0.000000 -1.316001 -0.245327 3 16 0 0.000000 0.000000 0.245327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 O 2.632002 0.000000 3 S 1.404493 1.404493 0.000000 Stoichiometry O2S Framework group C2V[C2(S),SGV(O2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 1.316001 -0.245327 2 8 0 0.000000 -1.316001 -0.245327 3 16 0 0.000000 0.000000 0.245327 --------------------------------------------------------------------- Rotational constants (GHZ): 131.2819957 9.1220581 8.5293976 Standard basis: VSTO-6G (5D, 7F) There are 8 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 3 symmetry adapted cartesian basis functions of B1 symmetry. There are 5 symmetry adapted cartesian basis functions of B2 symmetry. There are 7 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 3 symmetry adapted basis functions of B1 symmetry. There are 5 symmetry adapted basis functions of B2 symmetry. 17 basis functions, 108 primitive gaussians, 18 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 54.2414485383 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= 1.00D+00 NBF= 7 2 3 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 7 2 3 5 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\Reactants\s02 second.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 (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872484. 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) = -0.100137723419 A.U. after 2 cycles NFock= 1 Conv=0.33D-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=1855126. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. LinEq1: Iter= 0 NonCon= 9 RMS=6.61D-01 Max=3.27D+00 NDo= 9 AX will form 9 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 9 RMS=1.54D-01 Max=1.05D+00 NDo= 9 LinEq1: Iter= 2 NonCon= 9 RMS=2.35D-02 Max=1.18D-01 NDo= 9 LinEq1: Iter= 3 NonCon= 9 RMS=4.32D-03 Max=1.82D-02 NDo= 9 LinEq1: Iter= 4 NonCon= 9 RMS=6.11D-04 Max=3.12D-03 NDo= 9 LinEq1: Iter= 5 NonCon= 9 RMS=6.48D-05 Max=2.95D-04 NDo= 9 LinEq1: Iter= 6 NonCon= 9 RMS=6.25D-06 Max=2.28D-05 NDo= 9 LinEq1: Iter= 7 NonCon= 9 RMS=1.40D-06 Max=4.89D-06 NDo= 9 LinEq1: Iter= 8 NonCon= 5 RMS=2.73D-07 Max=1.10D-06 NDo= 9 LinEq1: Iter= 9 NonCon= 2 RMS=4.03D-08 Max=1.53D-07 NDo= 9 LinEq1: Iter= 10 NonCon= 0 RMS=5.13D-09 Max=1.42D-08 NDo= 9 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 24.45 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 (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -1.19671 -1.12954 -0.74435 -0.56850 -0.55388 Alpha occ. eigenvalues -- -0.54783 -0.44869 -0.44783 -0.36039 Alpha virt. eigenvalues -- -0.02184 0.00738 0.10687 0.29990 0.30748 Alpha virt. eigenvalues -- 0.31052 0.32295 0.34839 Condensed to atoms (all electrons): 1 2 3 1 O 6.564830 0.000000 0.000000 2 O 0.000000 6.564830 0.000000 3 S 0.000000 0.000000 4.870339 Mulliken charges: 1 1 O -0.564830 2 O -0.564830 3 S 1.129661 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.564830 2 O -0.564830 3 S 1.129661 APT charges: 1 1 O -0.584298 2 O -0.584298 3 S 1.168598 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.584298 2 O -0.584298 3 S 1.168598 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.9435 Tot= 1.9435 N-N= 5.424144853833D+01 E-N=-8.904287586207D+01 KE=-7.644855486870D+00 Symmetry A1 KE=-3.813542934994D+00 Symmetry A2 KE=-4.431454844213D-01 Symmetry B1 KE=-6.626347838438D-01 Symmetry B2 KE=-2.725532283610D+00 Exact polarizability: 11.289 0.000 52.578 0.000 0.000 9.470 Approx polarizability: 8.350 0.000 60.492 0.000 0.000 8.529 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 --- -0.0032 -0.0025 -0.0013 9.2509 9.5681 13.3893 Low frequencies --- 224.9929 992.5391 1283.8741 Diagonal vibrational polarizability: 0.0000000 3.3476911 39.0794591 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 A1 A1 B2 Frequencies -- 224.9929 992.5391 1283.8741 Red. masses -- 20.3566 16.5865 20.8727 Frc consts -- 0.6071 9.6272 20.2709 IR Inten -- 73.0747 8.4926 205.0488 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.30 0.52 0.00 0.67 -0.19 0.00 0.55 -0.21 2 8 0.00 -0.30 0.52 0.00 -0.67 -0.19 0.00 0.55 0.21 3 16 0.00 0.00 -0.52 0.00 0.00 0.19 0.00 -0.55 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 -- 13.74706 197.84364 211.59070 X 0.00000 0.00000 1.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 6.30053 0.43779 0.40935 Rotational constants (GHZ): 131.28200 9.12206 8.52940 Zero-point vibrational energy 14961.7 (Joules/Mol) 3.57594 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 323.71 1428.04 1847.21 (Kelvin) Zero-point correction= 0.005699 (Hartree/Particle) Thermal correction to Energy= 0.009104 Thermal correction to Enthalpy= 0.010048 Thermal correction to Gibbs Free Energy= -0.018476 Sum of electronic and zero-point Energies= -0.094439 Sum of electronic and thermal Energies= -0.091034 Sum of electronic and thermal Enthalpies= -0.090090 Sum of electronic and thermal Free Energies= -0.118614 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 5.713 8.306 60.034 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.386 Rotational 0.889 2.981 19.604 Vibrational 3.935 2.345 2.044 Vibration 1 0.650 1.803 1.919 Q Log10(Q) Ln(Q) Total Bot 0.315076D+09 8.498415 19.568323 Total V=0 0.131702D+12 11.119594 25.603810 Vib (Bot) 0.364961D-02 -2.437753 -5.613134 Vib (Bot) 1 0.877298D+00 -0.056853 -0.130909 Vib (V=0) 0.152555D+01 0.183426 0.422353 Vib (V=0) 1 0.150978D+01 0.178913 0.411963 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.201065D+08 7.303337 16.816555 Rotational 0.429369D+04 3.632831 8.364902 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000000 -0.000128822 0.000050293 2 8 0.000000000 0.000128822 0.000050293 3 16 0.000000000 0.000000000 -0.000100586 ------------------------------------------------------------------- Cartesian Forces: Max 0.000128822 RMS 0.000073308 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000138275 RMS 0.000112948 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 0.54109 R2 0.00994 0.54109 A1 0.05946 0.05946 0.07103 ITU= 0 Eigenvalues --- 0.05672 0.53115 0.56534 Angle between quadratic step and forces= 52.04 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00040959 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.31D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65411 -0.00014 0.00000 -0.00032 -0.00032 2.65379 R2 2.65411 -0.00014 0.00000 -0.00032 -0.00032 2.65379 A1 2.42785 0.00001 0.00000 0.00061 0.00061 2.42846 Item Value Threshold Converged? Maximum Force 0.000138 0.000450 YES RMS Force 0.000113 0.000300 YES Maximum Displacement 0.000579 0.001800 YES RMS Displacement 0.000410 0.001200 YES Predicted change in Energy=-4.550842D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.4045 -DE/DX = -0.0001 ! ! R2 R(2,3) 1.4045 -DE/DX = -0.0001 ! ! A1 A(1,3,2) 139.1054 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-276|Freq|RPM6|ZDO|O2S1|TW2115|15-Nov-2017|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|O,0.,1.316001,-0.245327|O,0.,-1.316001,-0.245327|S ,0.,0.,0.245327||Version=EM64W-G09RevD.01|State=1-A1|HF=-0.1001377|RMS D=3.282e-010|RMSF=7.331e-005|ZeroPoint=0.0056986|Thermal=0.0091036|Dip ole=0.,0.,0.7646496|DipoleDeriv=-0.2922028,0.,0.,0.,-0.8833531,-0.0480 894,0.,0.3484322,-0.5773392,-0.2922028,0.,0.,0.,-0.8833531,0.0480894,0 .,-0.3484322,-0.5773392,0.5844088,0.,0.,0.,1.7667062,0.,0.,0.,1.154679 6|Polar=11.288504,0.,52.578225,0.,0.,9.469839|HyperPolar=0.,0.,0.,0.,- 4.8640737,0.,86.5332034,0.,0.,-6.8805125|PG=C02V [C2(S1),SGV(O2)]|NIma g=0||0.00005303,0.,0.49095963,0.,-0.15686451,0.06026707,0.00000123,0., 0.,0.00005303,0.,-0.02462460,-0.01698217,0.,0.49095963,0.,0.01698217,- 0.00460112,0.,0.15686451,0.06026707,-0.00005424,0.,0.,-0.00005424,0.,0 .,0.00010844,0.,-0.46633510,0.17384673,0.,-0.46633510,-0.17384673,0.,0 .93267035,0.,0.13988247,-0.05566580,0.,-0.13988247,-0.05566580,0.,0.,0 .11133130||0.,0.00012882,-0.00005029,0.,-0.00012882,-0.00005029,0.,0., 0.00010059|||@ WERE I TO AWAIT PERFECTION, MY BOOK WOULD NEVER BE FINISHED. -- HISTORY OF CHINESE WRITING TAI T'UNG, 13TH CENTURY Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 15 14:56:21 2017.