Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 16316. 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 02-Nov-2017 ****************************************** %chk=H:\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\EXTRA\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 0.23562 -0.59495 0. O 0.9679 0.67922 0. O 0.9676 -1.86859 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4696 estimate D2E/DX2 ! ! R2 R(1,3) 1.469 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.2269 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 0.235624 -0.594947 0.000000 2 8 0 0.967902 0.679216 0.000000 3 8 0 0.967603 -1.868591 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.469600 0.000000 3 O 1.469000 2.547807 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 0.366064 0.000000 2 8 0 1.273903 -0.366666 0.000000 3 8 0 -1.273903 -0.365462 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 58.9632328 9.7349141 8.3554220 Standard basis: VSTO-6G (5D, 7F) There are 13 symmetry adapted cartesian basis functions of A' symmetry. There are 5 symmetry adapted cartesian basis functions of A" symmetry. There are 12 symmetry adapted basis functions of A' symmetry. There are 5 symmetry adapted basis functions of A" symmetry. 17 basis functions, 108 primitive gaussians, 18 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 53.8156363230 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=6.36D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.917240417850E-01 A.U. after 15 cycles NFock= 14 Conv=0.42D-08 -V/T= 0.9877 ********************************************************************** 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 -- -1.17861 -1.07966 -0.76126 -0.56294 -0.55236 Alpha occ. eigenvalues -- -0.53094 -0.44041 -0.43706 -0.37941 Alpha virt. eigenvalues -- -0.04563 0.01256 0.05548 0.22370 0.24010 Alpha virt. eigenvalues -- 0.24329 0.24578 0.28364 Condensed to atoms (all electrons): 1 2 3 1 S 4.813224 0.000000 0.000000 2 O 0.000000 6.593523 0.000000 3 O 0.000000 0.000000 6.593253 Mulliken charges: 1 1 S 1.186776 2 O -0.593523 3 O -0.593253 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.186776 2 O -0.593523 3 O -0.593253 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0016 Y= 3.3862 Z= 0.0000 Tot= 3.3862 N-N= 5.381563632302D+01 E-N=-8.849712354001D+01 KE=-7.472291226195D+00 Symmetry A' KE=-6.414200058757D+00 Symmetry A" KE=-1.058091167437D+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 0.056630350 0.000418139 0.000000000 2 8 -0.028433393 -0.032972895 0.000000000 3 8 -0.028196957 0.032554756 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.056630350 RMS 0.027804319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042755861 RMS 0.037133521 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.87694 R2 0.00000 0.87932 A1 0.00000 0.00000 0.25000 ITU= 0 Eigenvalues --- 0.25000 0.87694 0.87932 RFO step: Lambda=-6.12434501D-03 EMin= 2.50000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06399668 RMS(Int)= 0.00245100 Iteration 2 RMS(Cart)= 0.00281910 RMS(Int)= 0.00000110 Iteration 3 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.35D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77714 -0.04276 0.00000 -0.04842 -0.04842 2.72872 R2 2.77601 -0.04228 0.00000 -0.04774 -0.04774 2.72826 A1 2.09836 0.02283 0.00000 0.08915 0.08915 2.18751 Item Value Threshold Converged? Maximum Force 0.042756 0.000450 NO RMS Force 0.037134 0.000300 NO Maximum Displacement 0.087151 0.001800 NO RMS Displacement 0.063089 0.001200 NO Predicted change in Energy=-3.100671D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.281743 -0.594824 0.000000 2 8 0 0.944814 0.687912 0.000000 3 8 0 0.944574 -1.877409 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.443979 0.000000 3 O 1.443735 2.565321 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 0.331475 0.000000 2 8 0 1.282660 -0.331741 0.000000 3 8 0 -1.282660 -0.331210 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 71.9106299 9.6024458 8.4712535 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 54.0094252476 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:\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\EXTRA\SO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000116 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= 6 Cut=1.00D-07 Err=5.94D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.966685004747E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9872 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 0.032881486 0.000190483 0.000000000 2 8 -0.016490815 -0.019498599 0.000000000 3 8 -0.016390671 0.019308116 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.032881486 RMS 0.016244070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024893811 RMS 0.022137885 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= -4.94D-03 DEPred=-3.10D-03 R= 1.59D+00 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 5.0454D-01 3.3638D-01 Trust test= 1.59D+00 RLast= 1.12D-01 DXMaxT set to 3.36D-01 The second derivative matrix: R1 R2 A1 R1 0.71430 R2 -0.16131 0.71934 A1 0.10118 0.10025 0.19043 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.14144 0.60449 0.87815 RFO step: Lambda=-1.00362648D-04 EMin= 1.41436878D-01 Quartic linear search produced a step of 1.62521. Iteration 1 RMS(Cart)= 0.11283500 RMS(Int)= 0.00793028 Iteration 2 RMS(Cart)= 0.00875074 RMS(Int)= 0.00000966 Iteration 3 RMS(Cart)= 0.00000961 RMS(Int)= 0.00000000 Iteration 4 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 2.72872 -0.02489 -0.07869 0.00376 -0.07493 2.65380 R2 2.72826 -0.02468 -0.07760 0.00352 -0.07407 2.65419 A1 2.18751 0.01554 0.14489 0.01769 0.16259 2.35010 Item Value Threshold Converged? Maximum Force 0.024894 0.000450 NO RMS Force 0.022138 0.000300 NO Maximum Displacement 0.153123 0.001800 NO RMS Displacement 0.110180 0.001200 NO Predicted change in Energy=-3.059785D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.362772 -0.594676 0.000000 2 8 0 0.904264 0.701059 0.000000 3 8 0 0.904094 -1.890705 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.404330 0.000000 3 O 1.404536 2.591764 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 0.270703 0.000000 2 8 0 1.295882 -0.270436 0.000000 3 8 0 -1.295882 -0.270971 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 107.8222677 9.4075051 8.6525676 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 54.3237068330 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:\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\EXTRA\SO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000187 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= 6 Cut=1.00D-07 Err=8.46D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.999003590859E-01 A.U. after 14 cycles NFock= 13 Conv=0.30D-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 0.000806269 -0.000193357 0.000000000 2 8 -0.000362444 0.005353142 0.000000000 3 8 -0.000443826 -0.005159784 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.005353142 RMS 0.002501007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006365191 RMS 0.005310975 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= -3.23D-03 DEPred=-3.06D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.94D-01 DXNew= 5.6572D-01 5.8122D-01 Trust test= 1.06D+00 RLast= 1.94D-01 DXMaxT set to 5.66D-01 The second derivative matrix: R1 R2 A1 R1 0.76645 R2 -0.11052 0.76879 A1 0.12023 0.11932 0.16621 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.11343 0.70987 0.87815 RFO step: Lambda=-2.28234613D-04 EMin= 1.13434568D-01 Quartic linear search produced a step of 0.05992. Iteration 1 RMS(Cart)= 0.02753678 RMS(Int)= 0.00040423 Iteration 2 RMS(Cart)= 0.00038202 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.16D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65380 0.00480 -0.00449 0.00464 0.00015 2.65395 R2 2.65419 0.00459 -0.00444 0.00439 -0.00005 2.65414 A1 2.35010 0.00637 0.00974 0.02890 0.03864 2.38873 Item Value Threshold Converged? Maximum Force 0.006365 0.000450 NO RMS Force 0.005311 0.000300 NO Maximum Displacement 0.031653 0.001800 NO RMS Displacement 0.027398 0.001200 NO Predicted change in Energy=-1.218860D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.379522 -0.594713 0.000000 2 8 0 0.895897 0.711318 0.000000 3 8 0 0.895711 -1.900927 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.404408 0.000000 3 O 1.404509 2.612245 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 0.258141 0.000000 2 8 0 1.306123 -0.258003 0.000000 3 8 0 -1.306123 -0.258279 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 118.5720626 9.2605637 8.5897018 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 54.2816612183 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:\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\EXTRA\SO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000047 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=3.34D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100080212688 A.U. after 12 cycles NFock= 11 Conv=0.79D-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 0.000438620 -0.000095267 0.000000000 2 8 -0.000200314 0.002564468 0.000000000 3 8 -0.000238306 -0.002469201 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002564468 RMS 0.001200548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002996818 RMS 0.002529909 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.80D-04 DEPred=-1.22D-04 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 3.86D-02 DXNew= 9.5142D-01 1.1591D-01 Trust test= 1.48D+00 RLast= 3.86D-02 DXMaxT set to 5.66D-01 The second derivative matrix: R1 R2 A1 R1 0.73001 R2 -0.14516 0.73587 A1 0.06143 0.06315 0.08703 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07198 0.60279 0.87814 RFO step: Lambda=-1.73137173D-07 EMin= 7.19822177D-02 Quartic linear search produced a step of 1.01360. Iteration 1 RMS(Cart)= 0.02792972 RMS(Int)= 0.00042830 Iteration 2 RMS(Cart)= 0.00040952 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 2.65395 0.00231 0.00015 -0.00042 -0.00027 2.65368 R2 2.65414 0.00221 -0.00005 -0.00041 -0.00047 2.65367 A1 2.38873 0.00300 0.03916 0.00060 0.03977 2.42850 Item Value Threshold Converged? Maximum Force 0.002997 0.000450 NO RMS Force 0.002530 0.000300 NO Maximum Displacement 0.032929 0.001800 NO RMS Displacement 0.027783 0.001200 NO Predicted change in Energy=-5.045054D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.396947 -0.594750 0.000000 2 8 0 0.887191 0.721160 0.000000 3 8 0 0.886991 -1.910733 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.404264 0.000000 3 O 1.404263 2.631893 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 0.245072 0.000000 2 8 0 1.315947 -0.245074 0.000000 3 8 0 -1.315947 -0.245070 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 131.5553034 9.1228137 8.5312097 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 54.2438554543 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:\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\EXTRA\SO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000050 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=3.50D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100137762001 A.U. after 12 cycles NFock= 11 Conv=0.82D-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 -0.000035361 0.000001537 0.000000000 2 8 0.000017403 0.000058326 0.000000000 3 8 0.000017958 -0.000059864 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059864 RMS 0.000031383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062368 RMS 0.000050643 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 5 DE= -5.75D-05 DEPred=-5.05D-05 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 3.98D-02 DXNew= 9.5142D-01 1.1931D-01 Trust test= 1.14D+00 RLast= 3.98D-02 DXMaxT set to 5.66D-01 The second derivative matrix: R1 R2 A1 R1 0.70840 R2 -0.16639 0.71501 A1 0.05946 0.06121 0.07621 ITU= 1 1 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.06117 0.56032 0.87814 RFO step: Lambda=-1.25129296D-08 EMin= 6.11723963D-02 Quartic linear search produced a step of 0.00352. Iteration 1 RMS(Cart)= 0.00008580 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.44D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65368 0.00006 0.00000 0.00012 0.00012 2.65379 R2 2.65367 0.00006 0.00000 0.00012 0.00012 2.65379 A1 2.42850 0.00001 0.00014 -0.00017 -0.00003 2.42847 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.000094 0.001800 YES RMS Displacement 0.000086 0.001200 YES Predicted change in Energy=-7.007761D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4043 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.4043 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 139.1428 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.396947 -0.594750 0.000000 2 8 0 0.887191 0.721160 0.000000 3 8 0 0.886991 -1.910733 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.404264 0.000000 3 O 1.404263 2.631893 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 0.245072 0.000000 2 8 0 1.315947 -0.245074 0.000000 3 8 0 -1.315947 -0.245070 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 131.5553034 9.1228137 8.5312097 ********************************************************************** 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 -- -1.19682 -1.12969 -0.74429 -0.56857 -0.55396 Alpha occ. eigenvalues -- -0.54777 -0.44873 -0.44787 -0.36033 Alpha virt. eigenvalues -- -0.02176 0.00740 0.10699 0.30013 0.30768 Alpha virt. eigenvalues -- 0.31072 0.32317 0.34858 Condensed to atoms (all electrons): 1 2 3 1 S 4.870491 0.000000 0.000000 2 O 0.000000 6.564755 0.000000 3 O 0.000000 0.000000 6.564754 Mulliken charges: 1 1 S 1.129509 2 O -0.564755 3 O -0.564754 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.129509 2 O -0.564755 3 O -0.564754 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 1.9707 Z= 0.0000 Tot= 1.9707 N-N= 5.424385545429D+01 E-N=-8.904646624144D+01 KE=-7.645508942148D+00 Symmetry A' KE=-6.539546746521D+00 Symmetry A" KE=-1.105962195627D+00 1|1| IMPERIAL COLLEGE-CHWS-273|FOpt|RPM6|ZDO|O2S1|RLJ15|02-Nov-2017|0| |# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|S,0.3969473608,-0.5947497514,0.|O,0.8871913674,0.7211603 888,0.|O,0.8869914819,-1.9107326073,0.||Version=EM64W-G09RevD.01|State =1-A'|HF=-0.1001378|RMSD=8.152e-009|RMSF=3.138e-005|Dipole=-0.7753441, 0.0000555,0.|PG=CS [SG(O2S1)]||@ TELEVISION IS CALLED A MEDIUM BECAUSE IT ISN'T RARE, AND IT ISN'T WELL DONE. Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 02 16:14:20 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: "H:\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\EXTRA\SO2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. S,0,0.3969473608,-0.5947497514,0. O,0,0.8871913674,0.7211603888,0. O,0,0.8869914819,-1.9107326073,0. 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) 1.4043 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 139.1428 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 0.396947 -0.594750 0.000000 2 8 0 0.887191 0.721160 0.000000 3 8 0 0.886991 -1.910733 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.404264 0.000000 3 O 1.404263 2.631893 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 0.245072 0.000000 2 8 0 1.315947 -0.245074 0.000000 3 8 0 -1.315947 -0.245070 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 131.5553034 9.1228137 8.5312097 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 54.2438554543 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:\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\EXTRA\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) = -0.100137762001 A.U. after 2 cycles NFock= 1 Conv=0.19D-08 -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=6.25D-06 Max=2.28D-05 NDo= 12 LinEq1: Iter= 7 NonCon= 12 RMS=1.40D-06 Max=4.89D-06 NDo= 12 LinEq1: Iter= 8 NonCon= 7 RMS=2.73D-07 Max=1.10D-06 NDo= 12 LinEq1: Iter= 9 NonCon= 4 RMS=4.03D-08 Max=1.53D-07 NDo= 12 LinEq1: Iter= 10 NonCon= 0 RMS=5.13D-09 Max=1.42D-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 -- -1.19682 -1.12969 -0.74429 -0.56857 -0.55396 Alpha occ. eigenvalues -- -0.54777 -0.44873 -0.44787 -0.36033 Alpha virt. eigenvalues -- -0.02176 0.00740 0.10699 0.30013 0.30768 Alpha virt. eigenvalues -- 0.31072 0.32317 0.34858 Condensed to atoms (all electrons): 1 2 3 1 S 4.870491 0.000000 0.000000 2 O 0.000000 6.564755 0.000000 3 O 0.000000 0.000000 6.564754 Mulliken charges: 1 1 S 1.129509 2 O -0.564755 3 O -0.564754 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.129509 2 O -0.564755 3 O -0.564754 APT charges: 1 1 S 1.263807 2 O -0.631904 3 O -0.631902 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.263807 2 O -0.631904 3 O -0.631902 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 1.9707 Z= 0.0000 Tot= 1.9707 N-N= 5.424385545429D+01 E-N=-8.904646623622D+01 KE=-7.645508937086D+00 Symmetry A' KE=-6.539546741844D+00 Symmetry A" KE=-1.105962195242D+00 Exact polarizability: 44.164 0.000 10.190 0.000 0.000 7.693 Approx polarizability: 50.670 0.000 8.651 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 --- -7.9445 -6.3966 -6.2638 -0.0013 0.0041 0.0046 Low frequencies --- 224.2760 992.8402 1284.4521 Diagonal vibrational polarizability: 3.4220300 34.2064561 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 -- 224.2760 992.8402 1284.4521 Red. masses -- 20.3588 16.5850 20.8735 Frc consts -- 0.6033 9.6322 20.2900 IR Inten -- 63.1209 15.9589 209.7908 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 -- 13.71850 197.82726 211.54575 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 6.31365 0.43783 0.40943 Rotational constants (GHZ): 131.55530 9.12281 8.53121 Zero-point vibrational energy 14962.7 (Joules/Mol) 3.57617 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 322.68 1428.47 1848.04 (Kelvin) Zero-point correction= 0.005699 (Hartree/Particle) Thermal correction to Energy= 0.009105 Thermal correction to Enthalpy= 0.010049 Thermal correction to Gibbs Free Energy= -0.019131 Sum of electronic and zero-point Energies= -0.094439 Sum of electronic and thermal Energies= -0.091033 Sum of electronic and thermal Enthalpies= -0.090089 Sum of electronic and thermal Free Energies= -0.119269 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 5.713 8.307 61.414 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 2.050 Vibration 1 0.649 1.804 1.924 Q Log10(Q) Ln(Q) Total Bot 0.630259D+09 8.799519 20.261642 Total V=0 0.263553D+12 11.420868 26.297520 Vib (Bot) 0.365458D-02 -2.437163 -5.611775 Vib (Bot) 1 0.880372D+00 -0.055334 -0.127411 Vib (V=0) 0.152822D+01 0.184186 0.424103 Vib (V=0) 1 0.151245D+01 0.179681 0.413731 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.201065D+08 7.303337 16.816555 Rotational 0.857719D+04 3.933345 9.056861 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000035366 0.000001536 0.000000000 2 8 0.000017405 0.000058331 0.000000000 3 8 0.000017962 -0.000059867 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059867 RMS 0.000031385 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000062372 RMS 0.000050646 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 0.54151 R2 0.00994 0.54152 A1 0.05949 0.05949 0.07090 ITU= 0 Eigenvalues --- 0.05659 0.53157 0.56576 Angle between quadratic step and forces= 21.80 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00008517 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.22D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65368 0.00006 0.00000 0.00011 0.00011 2.65379 R2 2.65367 0.00006 0.00000 0.00012 0.00012 2.65379 A1 2.42850 0.00001 0.00000 -0.00004 -0.00004 2.42846 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.000089 0.001800 YES RMS Displacement 0.000085 0.001200 YES Predicted change in Energy=-6.926464D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4043 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.4043 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 139.1428 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-273|Freq|RPM6|ZDO|O2S1|RLJ15|02-Nov-2017|0| |#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|S,0.3969473608,-0.5947497514,0.|O,0.8871913674,0.72 11603888,0.|O,0.8869914819,-1.9107326073,0.||Version=EM64W-G09RevD.01| State=1-A'|HF=-0.1001378|RMSD=1.902e-009|RMSF=3.139e-005|ZeroPoint=0.0 05699|Thermal=0.009105|Dipole=-0.7753442,0.0000555,0.|DipoleDeriv=1.13 53535,0.0000535,0.,0.0000555,1.8317696,0.,0.,0.,0.824297,-0.5676997,-0 .2323004,0.,-0.0635958,-0.9158639,0.,0.,0.,-0.4121475,-0.567654,0.2322 472,0.,0.0635402,-0.915906,0.,0.,0.,-0.4121468|Polar=10.1904533,0.0026 02,44.1641026,0.,0.,7.6931369|HyperPolar=-14.7622783,-0.0126042,-90.31 34918,0.0199391,0.,0.,0.,2.1682127,-0.0001581,0.|PG=CS [SG(O2S1)]|NIma g=0||0.11102749,0.00006116,0.93361742,0.,0.,-0.00003822,-0.05553775,-0 .17390752,0.,0.06015048,-0.13991454,-0.46678342,0.,0.15691242,0.491406 59,0.,0.,0.00001878,0.,0.,-0.00002111,-0.05549004,0.17384634,0.,-0.004 61257,-0.01699800,0.,0.06010277,0.13985340,-0.46683386,0.,0.01699504,- 0.02462326,0.,-0.15684830,0.49145706,0.,0.,0.00001940,0.,0.,0.00000235 ,0.,0.,-0.00002172||0.00003537,-0.00000154,0.,-0.00001740,-0.00005833, 0.,-0.00001796,0.00005987,0.|||@ TELEVISION IS CALLED A MEDIUM BECAUSE IT ISN'T RARE, AND IT ISN'T WELL DONE. Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 02 16:14:26 2017.