Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12472. 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-Dec-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\SO2.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 S 4.20007 1.57705 0.99385 O 3.81081 1.57818 2.36355 O 5.51521 1.57687 0.44334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4239 estimate D2E/DX2 ! ! R2 R(1,3) 1.4257 estimate D2E/DX2 ! ! A1 A(2,1,3) 128.5781 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 16 0 4.200066 1.577053 0.993849 2 8 0 3.810815 1.578180 2.363551 3 8 0 5.515213 1.576870 0.443343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.423939 0.000000 3 O 1.425717 2.567523 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 16 0 0.000000 0.309068 0.000000 2 8 0 1.283760 -0.307018 0.000000 3 8 0 -1.283760 -0.311117 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 82.7160191 9.5859801 8.5904327 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 54.1810772044 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= 10 Cut=1.00D-07 Err=9.89D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.987108006404E-01 A.U. after 15 cycles NFock= 14 Conv=0.75D-08 -V/T= 0.9870 ********************************************************************** 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 -- -1.19821 -1.11106 -0.75047 -0.56493 -0.55472 Alpha occ. eigenvalues -- -0.54514 -0.44771 -0.44552 -0.36852 Alpha virt. eigenvalues -- -0.03082 0.01359 0.08183 0.26686 0.27846 Alpha virt. eigenvalues -- 0.28299 0.28739 0.32276 Condensed to atoms (all electrons): 1 2 3 1 S 4.832638 0.000000 0.000000 2 O 0.000000 6.583251 0.000000 3 O 0.000000 0.000000 6.584111 Mulliken charges: 1 1 S 1.167362 2 O -0.583251 3 O -0.584111 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.167362 2 O -0.583251 3 O -0.584111 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0050 Y= 2.6937 Z= 0.0000 Tot= 2.6937 N-N= 5.418107720442D+01 E-N=-8.899802508091D+01 KE=-7.589000277603D+00 Symmetry A' KE=-6.499197814704D+00 Symmetry A" KE=-1.089802462899D+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 16 0.013710420 0.000012196 0.010125198 2 8 -0.002139538 -0.000009238 -0.009830707 3 8 -0.011570882 -0.000002958 -0.000294491 ------------------------------------------------------------------- Cartesian Forces: Max 0.013710420 RMS 0.007642628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012769150 RMS 0.010851458 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 1.08585 R2 0.00000 1.07653 A1 0.00000 0.00000 0.25000 ITU= 0 Eigenvalues --- 0.25000 1.07653 1.08585 RFO step: Lambda=-8.25977795D-04 EMin= 2.50000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03563773 RMS(Int)= 0.00072039 Iteration 2 RMS(Cart)= 0.00072727 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.99D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69085 -0.00887 0.00000 -0.00816 -0.00816 2.68269 R2 2.69421 -0.01056 0.00000 -0.00980 -0.00980 2.68441 A1 2.24411 0.01277 0.00000 0.05091 0.05091 2.29502 Item Value Threshold Converged? Maximum Force 0.012769 0.000450 NO RMS Force 0.010851 0.000300 NO Maximum Displacement 0.033196 0.001800 NO RMS Displacement 0.035353 0.001200 NO Predicted change in Energy=-4.141296D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 4.217632 1.577070 1.009033 2 8 0 3.794789 1.578176 2.364215 3 8 0 5.513672 1.576855 0.427494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.419619 0.000000 3 O 1.420530 2.589488 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 16 0 0.000000 0.291654 0.000000 2 8 0 1.294744 -0.290545 0.000000 3 8 0 -1.294744 -0.292764 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 92.8878828 9.4240468 8.5559891 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 54.1802200421 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 17 RedAO= T EigKep= 1.41D+00 NBF= 12 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 12 5 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\SO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000334 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= 6 Cut=1.00D-07 Err=4.08D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.994008012875E-01 A.U. after 12 cycles NFock= 11 Conv=0.77D-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 16 0.009634592 0.000008893 0.007478771 2 8 -0.000613834 -0.000007439 -0.008206983 3 8 -0.009020758 -0.000001454 0.000728212 ------------------------------------------------------------------- Cartesian Forces: Max 0.009634592 RMS 0.005758021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008528324 RMS 0.008111192 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= -6.90D-04 DEPred=-4.14D-04 R= 1.67D+00 TightC=F SS= 1.41D+00 RLast= 5.25D-02 DXNew= 5.0454D-01 1.5745D-01 Trust test= 1.67D+00 RLast= 5.25D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.99604 R2 -0.10424 0.95688 A1 0.11570 0.12761 0.13425 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.09596 0.90862 1.08259 RFO step: Lambda=-5.30076594D-05 EMin= 9.59570734D-02 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.06696287 RMS(Int)= 0.00270913 Iteration 2 RMS(Cart)= 0.00279488 RMS(Int)= 0.00000057 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.33D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68269 -0.00765 -0.01633 -0.00524 -0.02157 2.66112 R2 2.68441 -0.00853 -0.01960 -0.00468 -0.02428 2.66013 A1 2.29502 0.00813 0.10182 -0.00343 0.09839 2.39341 Item Value Threshold Converged? Maximum Force 0.008528 0.000450 NO RMS Force 0.008111 0.000300 NO Maximum Displacement 0.065454 0.001800 NO RMS Displacement 0.065985 0.001200 NO Predicted change in Energy=-6.134087D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 4.252269 1.577105 1.039114 2 8 0 3.767042 1.578167 2.361080 3 8 0 5.506782 1.576830 0.400549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.408205 0.000000 3 O 1.407682 2.621140 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 16 0 0.000000 0.257250 0.000000 2 8 0 1.310570 -0.257966 0.000000 3 8 0 -1.310570 -0.256534 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 119.3949221 9.1978164 8.5399268 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 54.2304362378 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 17 RedAO= T EigKep= 1.41D+00 NBF= 12 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 12 5 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\SO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000645 Ang= 0.07 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=7.22D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100095215930 A.U. after 14 cycles NFock= 13 Conv=0.29D-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 16 0.001538570 0.000002149 0.002013611 2 8 0.000020251 -0.000001808 -0.002039546 3 8 -0.001558822 -0.000000340 0.000025935 ------------------------------------------------------------------- Cartesian Forces: Max 0.002039546 RMS 0.001202432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001921623 RMS 0.001728793 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -6.94D-04 DEPred=-6.13D-04 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.04D-01 DXNew= 5.0454D-01 3.1084D-01 Trust test= 1.13D+00 RLast= 1.04D-01 DXMaxT set to 3.11D-01 The second derivative matrix: R1 R2 A1 R1 0.98194 R2 -0.11635 0.94849 A1 0.12831 0.13611 0.12585 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08027 0.89317 1.08284 RFO step: Lambda=-7.89263948D-07 EMin= 8.02731759D-02 Quartic linear search produced a step of 0.32950. Iteration 1 RMS(Cart)= 0.02197896 RMS(Int)= 0.00030354 Iteration 2 RMS(Cart)= 0.00031367 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.26D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66112 -0.00192 -0.00711 -0.00014 -0.00724 2.65388 R2 2.66013 -0.00140 -0.00800 0.00076 -0.00724 2.65289 A1 2.39341 0.00182 0.03242 0.00074 0.03316 2.42657 Item Value Threshold Converged? Maximum Force 0.001922 0.000450 NO RMS Force 0.001729 0.000300 NO Maximum Displacement 0.021799 0.001800 NO RMS Displacement 0.021880 0.001200 NO Predicted change in Energy=-3.418890D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 4.263804 1.577117 1.049354 2 8 0 3.758116 1.578164 2.359520 3 8 0 5.504172 1.576821 0.391869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.404371 0.000000 3 O 1.403851 2.630659 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 16 0 0.000000 0.245681 0.000000 2 8 0 1.315329 -0.246423 0.000000 3 8 0 -1.315329 -0.244939 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 130.9038601 9.1313764 8.5359403 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 54.2477918722 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 17 RedAO= T EigKep= 1.41D+00 NBF= 12 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 12 5 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\SO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000008 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=2.78D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100137332656 A.U. after 12 cycles NFock= 11 Conv=0.91D-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 16 -0.000404040 0.000000169 0.000295479 2 8 -0.000091123 0.000000019 0.000044919 3 8 0.000495163 -0.000000187 -0.000340398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000495163 RMS 0.000262876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000596922 RMS 0.000362981 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 Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.21D-05 DEPred=-3.42D-05 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 3.47D-02 DXNew= 5.2277D-01 1.0410D-01 Trust test= 1.23D+00 RLast= 3.47D-02 DXMaxT set to 3.11D-01 The second derivative matrix: R1 R2 A1 R1 0.98817 R2 -0.09939 0.97554 A1 0.13402 0.13099 0.10725 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06433 0.92510 1.08152 RFO step: Lambda=-4.68864193D-07 EMin= 6.43284636D-02 Quartic linear search produced a step of 0.01510. Iteration 1 RMS(Cart)= 0.00094068 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.62D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65388 0.00007 -0.00011 0.00006 -0.00005 2.65383 R2 2.65289 0.00060 -0.00011 0.00055 0.00044 2.65333 A1 2.42657 0.00018 0.00050 0.00074 0.00124 2.42781 Item Value Threshold Converged? Maximum Force 0.000597 0.000450 NO RMS Force 0.000363 0.000300 NO Maximum Displacement 0.000937 0.001800 YES RMS Displacement 0.000941 0.001200 YES Predicted change in Energy=-2.419509D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 4.264136 1.577117 1.049766 2 8 0 3.757671 1.578164 2.359604 3 8 0 5.504285 1.576821 0.391373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.404345 0.000000 3 O 1.404084 2.631463 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 16 0 0.000000 0.245290 0.000000 2 8 0 1.315731 -0.245663 0.000000 3 8 0 -1.315731 -0.244917 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 131.3215607 9.1257964 8.5328329 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 54.2451900072 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 17 RedAO= T EigKep= 1.41D+00 NBF= 12 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 12 5 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\SO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000131 Ang= -0.02 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=1.12D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100137681586 A.U. after 10 cycles NFock= 9 Conv=0.60D-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 16 -0.000206043 0.000000081 0.000145405 2 8 -0.000033139 0.000000003 0.000011769 3 8 0.000239182 -0.000000084 -0.000157173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000239182 RMS 0.000127691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000284956 RMS 0.000170032 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= -3.49D-07 DEPred=-2.42D-07 R= 1.44D+00 Trust test= 1.44D+00 RLast= 1.32D-03 DXMaxT set to 3.11D-01 The second derivative matrix: R1 R2 A1 R1 0.98681 R2 -0.13113 0.60392 A1 0.12704 0.03224 0.08361 ITU= 0 1 1 1 Eigenvalues --- 0.06135 0.57237 1.04061 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.18029310D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.77486 -0.77486 Iteration 1 RMS(Cart)= 0.00057371 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.99D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65383 0.00002 -0.00004 0.00003 -0.00001 2.65382 R2 2.65333 0.00028 0.00034 0.00009 0.00043 2.65377 A1 2.42781 0.00007 0.00096 -0.00027 0.00069 2.42850 Item Value Threshold Converged? Maximum Force 0.000285 0.000450 YES RMS Force 0.000170 0.000300 YES Maximum Displacement 0.000600 0.001800 YES RMS Displacement 0.000574 0.001200 YES Predicted change in Energy=-8.609419D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4043 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4041 -DE/DX = 0.0003 ! ! A1 A(2,1,3) 139.1033 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 4.264136 1.577117 1.049766 2 8 0 3.757671 1.578164 2.359604 3 8 0 5.504285 1.576821 0.391373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.404345 0.000000 3 O 1.404084 2.631463 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 16 0 0.000000 0.245290 0.000000 2 8 0 1.315731 -0.245663 0.000000 3 8 0 -1.315731 -0.244917 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 131.3215607 9.1257964 8.5328329 ********************************************************************** 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 -- -1.19691 -1.12969 -0.74428 -0.56859 -0.55396 Alpha occ. eigenvalues -- -0.54777 -0.44875 -0.44788 -0.36034 Alpha virt. eigenvalues -- -0.02176 0.00746 0.10693 0.30010 0.30764 Alpha virt. eigenvalues -- 0.31069 0.32312 0.34857 Condensed to atoms (all electrons): 1 2 3 1 S 4.870353 0.000000 0.000000 2 O 0.000000 6.564891 0.000000 3 O 0.000000 0.000000 6.564755 Mulliken charges: 1 1 S 1.129647 2 O -0.564891 3 O -0.564755 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.129647 2 O -0.564891 3 O -0.564755 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0008 Y= 1.9730 Z= 0.0000 Tot= 1.9730 N-N= 5.424519000718D+01 E-N=-8.904861708312D+01 KE=-7.645657726632D+00 Symmetry A' KE=-6.539658196858D+00 Symmetry A" KE=-1.105999529774D+00 1|1| IMPERIAL COLLEGE-CHWS-282|FOpt|RPM6|ZDO|O2S1|AF2115|15-Dec-2017|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|S,4.2641359533,1.5771171485,1.0497657586|O,3.7576712698 ,1.5781636196,2.3596041583|O,5.5042854268,1.5768207619,0.3913729932||V ersion=EM64W-G09RevD.01|State=1-A'|HF=-0.1001377|RMSD=6.047e-009|RMSF= 1.277e-004|Dipole=-0.5802248,-0.0005936,-0.5156253|PG=CS [SG(O2S1)]||@ TOWERING GENIUS DISDAINS A BEATEN PATH. IT SEEKS REGIONS HITHERTO UNEXPLORED. -- ABRAHAM LINCOLN Job cpu time: 0 days 0 hours 0 minutes 52.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 11:54:30 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: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\SO2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. S,0,4.2641359533,1.5771171485,1.0497657586 O,0,3.7576712698,1.5781636196,2.3596041583 O,0,5.5042854268,1.5768207619,0.3913729932 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4043 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4041 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 139.1033 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 16 0 4.264136 1.577117 1.049766 2 8 0 3.757671 1.578164 2.359604 3 8 0 5.504285 1.576821 0.391373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.404345 0.000000 3 O 1.404084 2.631463 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 16 0 0.000000 0.245290 0.000000 2 8 0 1.315731 -0.245663 0.000000 3 8 0 -1.315731 -0.244917 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 131.3215607 9.1257964 8.5328329 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 54.2451900072 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 17 RedAO= T EigKep= 1.41D+00 NBF= 12 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 12 5 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\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) = -0.100137681586 A.U. after 2 cycles NFock= 1 Conv=0.94D-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=6.12D-01 Max=3.26D+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=6.27D-06 Max=2.29D-05 NDo= 12 LinEq1: Iter= 7 NonCon= 12 RMS=1.40D-06 Max=5.17D-06 NDo= 12 LinEq1: Iter= 8 NonCon= 8 RMS=4.03D-07 Max=1.37D-06 NDo= 12 LinEq1: Iter= 9 NonCon= 7 RMS=7.12D-08 Max=2.80D-07 NDo= 12 LinEq1: Iter= 10 NonCon= 0 RMS=6.34D-09 Max=2.65D-08 NDo= 12 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 20.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -1.19691 -1.12969 -0.74428 -0.56859 -0.55396 Alpha occ. eigenvalues -- -0.54777 -0.44875 -0.44788 -0.36034 Alpha virt. eigenvalues -- -0.02176 0.00746 0.10693 0.30010 0.30764 Alpha virt. eigenvalues -- 0.31069 0.32312 0.34857 Condensed to atoms (all electrons): 1 2 3 1 S 4.870353 0.000000 0.000000 2 O 0.000000 6.564891 0.000000 3 O 0.000000 0.000000 6.564755 Mulliken charges: 1 1 S 1.129647 2 O -0.564891 3 O -0.564755 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.129647 2 O -0.564891 3 O -0.564755 APT charges: 1 1 S 1.263912 2 O -0.632064 3 O -0.631848 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.263912 2 O -0.632064 3 O -0.631848 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0008 Y= 1.9730 Z= 0.0000 Tot= 1.9730 N-N= 5.424519000718D+01 E-N=-8.904861708038D+01 KE=-7.645657727269D+00 Symmetry A' KE=-6.539658197098D+00 Symmetry A" KE=-1.105999530171D+00 Exact polarizability: 44.149 -0.013 10.197 0.000 0.000 7.693 Approx polarizability: 50.644 -0.014 8.656 0.000 0.000 6.320 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -14.7559 -10.1207 -0.0061 -0.0012 0.0006 3.6083 Low frequencies --- 224.3613 993.0998 1284.5656 Diagonal vibrational polarizability: 3.4193435 34.2037203 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 -- 224.3607 993.0998 1284.5656 Red. masses -- 20.3570 16.5862 20.8727 Frc consts -- 0.6037 9.6379 20.2927 IR Inten -- 63.1622 15.9930 209.6627 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.52 0.00 0.00 0.19 0.00 0.55 0.00 0.00 2 8 -0.30 -0.52 0.00 0.67 -0.19 0.00 -0.55 0.21 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 16 and mass 31.97207 Atom 2 has atomic number 8 and mass 15.99491 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 -- 13.74292 197.76260 211.50551 X 1.00000 0.00030 0.00000 Y -0.00030 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 6.30243 0.43797 0.40951 Rotational constants (GHZ): 131.32156 9.12580 8.53283 Zero-point vibrational energy 14965.4 (Joules/Mol) 3.57683 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 322.80 1428.85 1848.20 (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 20.980 Vibrational 3.937 2.345 2.049 Vibration 1 0.649 1.804 1.924 Q Log10(Q) Ln(Q) Total Bot 0.629821D+09 8.799217 20.260947 Total V=0 0.263661D+12 11.421046 26.297930 Vib (Bot) 0.364974D-02 -2.437739 -5.613101 Vib (Bot) 1 0.880008D+00 -0.055513 -0.127825 Vib (V=0) 0.152788D+01 0.184090 0.423882 Vib (V=0) 1 0.151213D+01 0.179590 0.413521 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.201065D+08 7.303337 16.816555 Rotational 0.858260D+04 3.933619 9.057492 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000206044 0.000000081 0.000145406 2 8 -0.000033139 0.000000003 0.000011769 3 8 0.000239182 -0.000000084 -0.000157174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000239182 RMS 0.000127691 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000284957 RMS 0.000170033 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 0.54143 R2 0.00997 0.54196 A1 0.05952 0.05955 0.07109 ITU= 0 Eigenvalues --- 0.05676 0.53172 0.56599 Angle between quadratic step and forces= 41.39 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00054387 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.86D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65383 0.00002 0.00000 -0.00004 -0.00004 2.65379 R2 2.65333 0.00028 0.00000 0.00046 0.00046 2.65379 A1 2.42781 0.00007 0.00000 0.00064 0.00064 2.42846 Item Value Threshold Converged? Maximum Force 0.000285 0.000450 YES RMS Force 0.000170 0.000300 YES Maximum Displacement 0.000573 0.001800 YES RMS Displacement 0.000544 0.001200 YES Predicted change in Energy=-8.730087D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4043 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4041 -DE/DX = 0.0003 ! ! A1 A(2,1,3) 139.1033 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-282|Freq|RPM6|ZDO|O2S1|AF2115|15-Dec-2017|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|S,4.2641359533,1.5771171485,1.0497657586|O,3.75767 12698,1.5781636196,2.3596041583|O,5.5042854268,1.5768207619,0.39137299 32||Version=EM64W-G09RevD.01|State=1-A'|HF=-0.1001377|RMSD=9.393e-010| RMSF=1.277e-004|ZeroPoint=0.0057|Thermal=0.0091059|Dipole=-0.5802247,- 0.0005936,-0.5156253|DipoleDeriv=1.442006,-0.0001632,-0.3453478,-0.000 1628,0.8246329,0.0005423,-0.3449707,0.0005424,1.525098,-0.5742528,0.00 00252,0.0707531,0.0001751,-0.4123726,-0.0004255,0.2393828,-0.0003862,- 0.9095655,-0.8677534,0.000138,0.2745947,-0.0000123,-0.4122575,-0.00011 67,0.1055882,-0.0001561,-0.6155327|Polar=25.1515874,-0.0109168,7.69312 16,-16.8549644,0.0151878,29.194112|HyperPolar=-95.5100387,0.0082574,1. 6244736,0.0049825,35.1700599,0.0214474,1.442393,16.9102331,-0.092026,- 105.0609745|PG=CS [SG(O2S1)]|NImag=0||0.47377211,-0.00025260,-0.000061 86,-0.40831081,0.00041267,0.57113051,-0.08083311,0.00013085,0.16836614 ,0.09428626,0.00016108,-0.00001859,-0.00035317,-0.00015168,0.00000326, 0.20236816,-0.00034525,-0.44139734,-0.19532785,0.00036097,0.45722381,- 0.39293909,0.00012175,0.23994444,-0.01345304,-0.00000940,-0.00704024,0 .40639209,0.00009152,0.00008041,-0.00005950,0.00002083,0.00001535,-0.0 0001572,-0.00011235,-0.00009574,0.20594241,-0.00006743,-0.12973321,0.0 2696186,-0.00000780,-0.01582652,-0.23290411,0.00007523,0.14555981||0.0 0020604,-0.00000008,-0.00014541,0.00003314,0.,-0.00001177,-0.00023918, 0.00000008,0.00015717|||@ THERE IS MUCH PLEASURE TO BE GAINED FROM USELESS KNOWLEDGE -- BERTRAND RUSSELL Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 11:54:50 2017.