Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3652. 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 24-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Transition_state\Exercise 3\SO2_opt_pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=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; 1/11=1,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O -1.73375 -0.17028 0. S -1.43538 -1.58211 0.15987 O -1.68367 -2.68476 -0.70938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4518 estimate D2E/DX2 ! ! R2 R(2,3) 1.4259 estimate D2E/DX2 ! ! A1 A(1,2,3) 130.4736 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.733746 -0.170279 0.000000 2 16 0 -1.435383 -1.582107 0.159870 3 8 0 -1.683674 -2.684764 -0.709378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 S 1.451839 0.000000 3 O 2.613113 1.425866 0.000000 Stoichiometry O2S Framework group CS[SG(O2S)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.306189 -0.332402 0.000000 2 16 0 0.000000 0.301403 0.000000 3 8 0 -1.306189 -0.270405 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 87.0310252 9.2537935 8.3644249 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 53.9579958574 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 17 RedAO= T EigKep= 1.41D+00 NBF= 12 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 12 5 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') Virtual (A") (A') (A') (A") (A") (A') (A') (A') The electronic state of the initial guess is 1-A'. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872434. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 13 J= 11 Cut=1.00D-07 Err=7.36D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.977983337536E-01 A.U. after 15 cycles NFock= 14 Conv=0.85D-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 -- -1.18691 -1.10369 -0.75375 -0.56025 -0.55704 Alpha occ. eigenvalues -- -0.54158 -0.44452 -0.44296 -0.36986 Alpha virt. eigenvalues -- -0.03447 0.00764 0.08224 0.26050 0.27311 Alpha virt. eigenvalues -- 0.27689 0.28295 0.31570 Condensed to atoms (all electrons): 1 2 3 1 O 6.586399 0.000000 0.000000 2 S 0.000000 4.839874 0.000000 3 O 0.000000 0.000000 6.573727 Mulliken charges: 1 1 O -0.586399 2 S 1.160126 3 O -0.573727 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.586399 2 S 1.160126 3 O -0.573727 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0770 Y= 2.6120 Z= 0.0000 Tot= 2.6132 N-N= 5.395799585740D+01 E-N=-8.863952986703D+01 KE=-7.550936369874D+00 Symmetry A' KE=-6.471269510051D+00 Symmetry A" KE=-1.079666859823D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.008394045 -0.035241485 0.005945357 2 16 -0.011642630 0.026196131 -0.015578838 3 8 0.003248585 0.009045354 0.009633481 ------------------------------------------------------------------- Cartesian Forces: Max 0.035241485 RMS 0.016988341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036649976 RMS 0.022788306 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 0.95123 R2 0.00000 1.07576 A1 0.00000 0.00000 0.25000 ITU= 0 Eigenvalues --- 0.25000 0.95123 1.07576 RFO step: Lambda=-1.71305726D-03 EMin= 2.50000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02125089 RMS(Int)= 0.00019683 Iteration 2 RMS(Cart)= 0.00024659 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.02D-15 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74358 -0.03665 0.00000 -0.03846 -0.03846 2.70512 R2 2.69450 -0.01343 0.00000 -0.01247 -0.01247 2.68203 A1 2.27719 0.00585 0.00000 0.02325 0.02325 2.30044 Item Value Threshold Converged? Maximum Force 0.036650 0.000450 NO RMS Force 0.022788 0.000300 NO Maximum Displacement 0.019980 0.001800 NO RMS Displacement 0.021262 0.001200 NO Predicted change in Energy=-8.583957D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.730008 -0.179613 0.004703 2 16 0 -1.441725 -1.574296 0.149297 3 8 0 -1.681071 -2.683240 -0.703508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 S 1.431487 0.000000 3 O 2.602328 1.419268 0.000000 Stoichiometry O2S Framework group CS[SG(O2S)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.301078 -0.305958 0.000000 2 16 0 0.000000 0.290995 0.000000 3 8 0 -1.301078 -0.276031 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 93.3232832 9.3311439 8.4829560 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 54.1044061715 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_state\Exercise 3\SO2_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.000000 0.000000 -0.005542 Ang= -0.64 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872434. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 13 J= 6 Cut=1.00D-07 Err=1.67D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.991551880723E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9869 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.004861937 -0.018487031 0.004065966 2 16 -0.007192395 0.013753319 -0.010409432 3 8 0.002330457 0.004733712 0.006343466 ------------------------------------------------------------------- Cartesian Forces: Max 0.018487031 RMS 0.009423729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019401556 RMS 0.012639618 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.36D-03 DEPred=-8.58D-04 R= 1.58D+00 TightC=F SS= 1.41D+00 RLast= 4.66D-02 DXNew= 5.0454D-01 1.3991D-01 Trust test= 1.58D+00 RLast= 4.66D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.58110 R2 -0.15468 1.01296 A1 0.13646 0.04947 0.23059 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.17202 0.58995 1.06269 RFO step: Lambda=-1.70916821D-04 EMin= 1.72021175D-01 Quartic linear search produced a step of 1.27642. Iteration 1 RMS(Cart)= 0.04035153 RMS(Int)= 0.00099883 Iteration 2 RMS(Cart)= 0.00114432 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.79D-15 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70512 -0.01940 -0.04909 -0.00022 -0.04931 2.65581 R2 2.68203 -0.00790 -0.01591 -0.00180 -0.01771 2.66432 A1 2.30044 0.00636 0.02967 0.02748 0.05715 2.35759 Item Value Threshold Converged? Maximum Force 0.019402 0.000450 NO RMS Force 0.012640 0.000300 NO Maximum Displacement 0.044911 0.001800 NO RMS Displacement 0.040145 0.001200 NO Predicted change in Energy=-7.876986D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.722728 -0.186399 0.017547 2 16 0 -1.455178 -1.561857 0.125531 3 8 0 -1.674898 -2.688893 -0.692586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 S 1.405393 0.000000 3 O 2.601741 1.409895 0.000000 Stoichiometry O2S Framework group CS[SG(O2S)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.300857 -0.262995 0.000000 2 16 0 0.000000 0.268888 0.000000 3 8 0 -1.300857 -0.274781 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 109.2856969 9.3354713 8.6007709 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 54.2726952276 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_state\Exercise 3\SO2_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.000000 0.000000 -0.007337 Ang= -0.84 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872434. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 13 J= 5 Cut=1.00D-07 Err=3.12D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.999665863419E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9869 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000172411 0.003315146 0.001427703 2 16 -0.001178690 -0.003360691 -0.003520789 3 8 0.001006280 0.000045545 0.002093086 ------------------------------------------------------------------- Cartesian Forces: Max 0.003520789 RMS 0.002199330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004922753 RMS 0.003456290 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= -8.11D-04 DEPred=-7.88D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 7.75D-02 DXNew= 5.0454D-01 2.3261D-01 Trust test= 1.03D+00 RLast= 7.75D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.73707 R2 -0.14417 1.00341 A1 0.19751 0.07291 0.21808 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.13583 0.75601 1.06671 RFO step: Lambda=-1.09132083D-04 EMin= 1.35828629D-01 Quartic linear search produced a step of 0.11454. Iteration 1 RMS(Cart)= 0.01842366 RMS(Int)= 0.00020146 Iteration 2 RMS(Cart)= 0.00020227 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.88D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65581 0.00310 -0.00565 0.00186 -0.00379 2.65202 R2 2.66432 -0.00141 -0.00203 -0.00188 -0.00391 2.66041 A1 2.35759 0.00492 0.00655 0.02059 0.02714 2.38474 Item Value Threshold Converged? Maximum Force 0.004923 0.000450 NO RMS Force 0.003456 0.000300 NO Maximum Displacement 0.020008 0.001800 NO RMS Displacement 0.018352 0.001200 NO Predicted change in Energy=-6.426109D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.720035 -0.182748 0.024288 2 16 0 -1.460752 -1.558993 0.114944 3 8 0 -1.672016 -2.695408 -0.688739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 S 1.403388 0.000000 3 O 2.612312 1.407827 0.000000 Stoichiometry O2S Framework group CS[SG(O2S)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.306142 -0.253653 0.000000 2 16 0 0.000000 0.259660 0.000000 3 8 0 -1.306142 -0.265668 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 117.1911923 9.2600722 8.5819538 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 54.2705825284 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_state\Exercise 3\SO2_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000032 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872434. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 13 J= 5 Cut=1.00D-07 Err=2.30D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100066476808 A.U. after 12 cycles NFock= 11 Conv=0.49D-08 -V/T= 0.9869 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000176203 0.003630211 0.000809520 2 16 -0.000454731 -0.003716583 -0.002140568 3 8 0.000630934 0.000086373 0.001331047 ------------------------------------------------------------------- Cartesian Forces: Max 0.003716583 RMS 0.001961967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003540260 RMS 0.002753870 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= -9.99D-05 DEPred=-6.43D-05 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 2.77D-02 DXNew= 5.0454D-01 8.3046D-02 Trust test= 1.55D+00 RLast= 2.77D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.73727 R2 -0.10018 0.99170 A1 0.07234 0.11102 0.09472 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07047 0.71952 1.03369 RFO step: Lambda=-2.37518669D-05 EMin= 7.04733778D-02 Quartic linear search produced a step of 1.52656. Iteration 1 RMS(Cart)= 0.02946576 RMS(Int)= 0.00049749 Iteration 2 RMS(Cart)= 0.00048714 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.09D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65202 0.00354 -0.00578 0.00554 -0.00025 2.65177 R2 2.66041 -0.00092 -0.00597 0.00017 -0.00579 2.65461 A1 2.38474 0.00306 0.04143 0.00135 0.04278 2.42752 Item Value Threshold Converged? Maximum Force 0.003540 0.000450 NO RMS Force 0.002754 0.000300 NO Maximum Displacement 0.031516 0.001800 NO RMS Displacement 0.029292 0.001200 NO Predicted change in Energy=-6.047365D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.715977 -0.175507 0.035010 2 16 0 -1.469377 -1.555477 0.098266 3 8 0 -1.667449 -2.706165 -0.682784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 S 1.403258 0.000000 3 O 2.630934 1.404761 0.000000 Stoichiometry O2S Framework group CS[SG(O2S)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.315465 -0.243201 0.000000 2 16 0 0.000000 0.245351 0.000000 3 8 0 -1.315465 -0.247502 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 131.2564087 9.1294612 8.5357614 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 54.2482123766 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_state\Exercise 3\SO2_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001380 Ang= 0.16 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872434. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 13 J= 5 Cut=1.00D-07 Err=3.69D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100136400562 A.U. after 12 cycles NFock= 11 Conv=0.70D-08 -V/T= 0.9869 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000178979 0.001129352 -0.000004603 2 16 0.000104459 -0.001403171 -0.000237821 3 8 0.000074520 0.000273819 0.000242424 ------------------------------------------------------------------- Cartesian Forces: Max 0.001403171 RMS 0.000622107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001142270 RMS 0.000697716 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= -6.99D-05 DEPred=-6.05D-05 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 4.32D-02 DXNew= 5.0454D-01 1.2952D-01 Trust test= 1.16D+00 RLast= 4.32D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.59301 R2 -0.10417 0.98702 A1 0.04535 0.12011 0.08483 ITU= 1 1 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.06254 0.57743 1.02489 RFO step: Lambda=-1.79324893D-06 EMin= 6.25395968D-02 Quartic linear search produced a step of 0.06625. Iteration 1 RMS(Cart)= 0.00136902 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.95D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65177 0.00114 -0.00002 0.00177 0.00176 2.65353 R2 2.65461 -0.00037 -0.00038 0.00002 -0.00036 2.65425 A1 2.42752 0.00014 0.00283 -0.00145 0.00138 2.42890 Item Value Threshold Converged? Maximum Force 0.001142 0.000450 NO RMS Force 0.000698 0.000300 NO Maximum Displacement 0.001508 0.001800 YES RMS Displacement 0.001369 0.001200 NO Predicted change in Energy=-1.154158D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.715908 -0.174708 0.035412 2 16 0 -1.469606 -1.555721 0.097714 3 8 0 -1.667289 -2.706719 -0.682634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 S 1.404188 0.000000 3 O 2.632306 1.404571 0.000000 Stoichiometry O2S Framework group CS[SG(O2S)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.316153 -0.244411 0.000000 2 16 0 0.000000 0.244960 0.000000 3 8 0 -1.316153 -0.245510 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 131.6752164 9.1199531 8.5292116 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 54.2419240815 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_state\Exercise 3\SO2_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000569 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=1872434. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 13 J= 5 Cut=1.00D-07 Err=9.74D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100137681160 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 0.9869 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000026140 0.000106192 -0.000019664 2 16 -0.000005480 -0.000340600 -0.000121417 3 8 0.000031621 0.000234408 0.000141080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000340600 RMS 0.000155983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000274920 RMS 0.000172776 Search for a local minimum. Step number 6 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 3 4 5 6 DE= -1.28D-06 DEPred=-1.15D-06 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 2.27D-03 DXNew= 5.0454D-01 6.7955D-03 Trust test= 1.11D+00 RLast= 2.27D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.54621 R2 0.02695 0.93535 A1 0.05950 0.14043 0.09215 ITU= 1 1 1 1 Eigenvalues --- 0.06323 0.54920 0.96129 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-9.76567018D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.11037 -0.11037 Iteration 1 RMS(Cart)= 0.00019993 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.44D-16 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65353 0.00011 0.00019 0.00004 0.00024 2.65377 R2 2.65425 -0.00027 -0.00004 -0.00023 -0.00027 2.65399 A1 2.42890 -0.00004 0.00015 -0.00037 -0.00022 2.42868 Item Value Threshold Converged? Maximum Force 0.000275 0.000450 YES RMS Force 0.000173 0.000300 YES Maximum Displacement 0.000207 0.001800 YES RMS Displacement 0.000200 0.001200 YES Predicted change in Energy=-5.467911D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4042 -DE/DX = 0.0001 ! ! R2 R(2,3) 1.4046 -DE/DX = -0.0003 ! ! A1 A(1,2,3) 139.1657 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.715908 -0.174708 0.035412 2 16 0 -1.469606 -1.555721 0.097714 3 8 0 -1.667289 -2.706719 -0.682634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 S 1.404188 0.000000 3 O 2.632306 1.404571 0.000000 Stoichiometry O2S Framework group CS[SG(O2S)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.316153 -0.244411 0.000000 2 16 0 0.000000 0.244960 0.000000 3 8 0 -1.316153 -0.245510 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 131.6752164 9.1199531 8.5292116 ********************************************************************** 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 -- -1.19670 -1.12963 -0.74432 -0.56852 -0.55393 Alpha occ. eigenvalues -- -0.54778 -0.44870 -0.44784 -0.36034 Alpha virt. eigenvalues -- -0.02179 0.00735 0.10701 0.30009 0.30765 Alpha virt. eigenvalues -- 0.31068 0.32315 0.34853 Condensed to atoms (all electrons): 1 2 3 1 O 6.564618 0.000000 0.000000 2 S 0.000000 4.870565 0.000000 3 O 0.000000 0.000000 6.564818 Mulliken charges: 1 1 O -0.564618 2 S 1.129435 3 O -0.564818 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.564618 2 S 1.129435 3 O -0.564818 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0012 Y= 1.9696 Z= 0.0000 Tot= 1.9696 N-N= 5.424192408155D+01 E-N=-8.904344436045D+01 KE=-7.645172384134D+00 Symmetry A' KE=-6.539300274557D+00 Symmetry A" KE=-1.105872109577D+00 1|1| IMPERIAL COLLEGE-CHWS-282|FOpt|RPM6|ZDO|O2S1|ZWL115|24-Jan-2018|0 ||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine||Ti tle Card Required||0,1|O,-1.7159075852,-0.1747083343,0.035411733|S,-1. 4696063899,-1.5557212384,0.0977144122|O,-1.667289385,-2.7067193473,-0. 6826341453||Version=EM64W-G09RevD.01|State=1-A'|HF=-0.1001377|RMSD=4.6 11e-009|RMSF=1.560e-004|Dipole=0.3511192,-0.181445,0.6665484|PG=CS [SG (O2S1)]||@ A DANDELION FROM A LOVER MEANS MORE THAN AN ORCHID FROM A FRIEND. Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 24 16:11:07 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Transition_state\Exercise 3\SO2_opt_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. O,0,-1.7159075852,-0.1747083343,0.035411733 S,0,-1.4696063899,-1.5557212384,0.0977144122 O,0,-1.667289385,-2.7067193473,-0.6826341453 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4042 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.4046 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 139.1657 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.715908 -0.174708 0.035412 2 16 0 -1.469606 -1.555721 0.097714 3 8 0 -1.667289 -2.706719 -0.682634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 S 1.404188 0.000000 3 O 2.632306 1.404571 0.000000 Stoichiometry O2S Framework group CS[SG(O2S)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.316153 -0.244411 0.000000 2 16 0 0.000000 0.244960 0.000000 3 8 0 -1.316153 -0.245510 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 131.6752164 9.1199531 8.5292116 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 54.2419240815 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_state\Exercise 3\SO2_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872434. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100137681160 A.U. after 2 cycles NFock= 1 Conv=0.52D-09 -V/T= 0.9869 Range of M.O.s used for correlation: 1 17 NBasis= 17 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 17 NOA= 9 NOB= 9 NVA= 8 NVB= 8 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 4 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1855080. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 12. LinEq1: Iter= 0 NonCon= 12 RMS=6.13D-01 Max=3.27D+00 NDo= 12 AX will form 12 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 12 RMS=1.47D-01 Max=9.32D-01 NDo= 12 LinEq1: Iter= 2 NonCon= 12 RMS=1.99D-02 Max=1.14D-01 NDo= 12 LinEq1: Iter= 3 NonCon= 12 RMS=3.57D-03 Max=1.80D-02 NDo= 12 LinEq1: Iter= 4 NonCon= 12 RMS=5.56D-04 Max=2.28D-03 NDo= 12 LinEq1: Iter= 5 NonCon= 12 RMS=6.32D-05 Max=2.95D-04 NDo= 12 LinEq1: Iter= 6 NonCon= 12 RMS=6.26D-06 Max=2.29D-05 NDo= 12 LinEq1: Iter= 7 NonCon= 12 RMS=1.53D-06 Max=6.86D-06 NDo= 12 LinEq1: Iter= 8 NonCon= 8 RMS=4.27D-07 Max=1.52D-06 NDo= 12 LinEq1: Iter= 9 NonCon= 7 RMS=7.15D-08 Max=2.81D-07 NDo= 12 LinEq1: Iter= 10 NonCon= 0 RMS=6.32D-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 20.69 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 -- -1.19670 -1.12963 -0.74432 -0.56852 -0.55393 Alpha occ. eigenvalues -- -0.54778 -0.44870 -0.44784 -0.36034 Alpha virt. eigenvalues -- -0.02179 0.00735 0.10701 0.30009 0.30765 Alpha virt. eigenvalues -- 0.31068 0.32315 0.34853 Condensed to atoms (all electrons): 1 2 3 1 O 6.564618 0.000000 0.000000 2 S 0.000000 4.870565 0.000000 3 O 0.000000 0.000000 6.564818 Mulliken charges: 1 1 O -0.564618 2 S 1.129435 3 O -0.564818 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.564618 2 S 1.129435 3 O -0.564818 APT charges: 1 1 O -0.631751 2 S 1.263820 3 O -0.632068 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.631751 2 S 1.263820 3 O -0.632068 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0012 Y= 1.9696 Z= 0.0000 Tot= 1.9696 N-N= 5.424192408155D+01 E-N=-8.904344435834D+01 KE=-7.645172384327D+00 Symmetry A' KE=-6.539300274236D+00 Symmetry A" KE=-1.105872110091D+00 Exact polarizability: 44.181 0.019 10.188 0.000 0.000 7.694 Approx polarizability: 50.696 0.021 8.649 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 --- -10.8608 -0.0013 -0.0010 0.0017 7.3515 14.8639 Low frequencies --- 224.4284 992.5164 1284.1711 Diagonal vibrational polarizability: 3.4255194 34.1480043 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 -- 224.4271 992.5164 1284.1711 Red. masses -- 20.3597 16.5845 20.8740 Frc consts -- 0.6042 9.6256 20.2816 IR Inten -- 63.0970 15.9420 209.9118 Atom AN X Y Z X Y Z X Y Z 1 8 0.30 0.52 0.00 0.67 -0.19 0.00 -0.55 0.21 0.00 2 16 0.00 -0.52 0.00 0.00 0.19 0.00 0.55 0.00 0.00 3 8 -0.30 0.52 0.00 -0.67 -0.19 0.00 -0.55 -0.21 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 16 and mass 31.97207 Atom 3 has atomic number 8 and mass 15.99491 Molecular mass: 63.96190 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 13.70601 197.88931 211.59531 X 1.00000 -0.00045 0.00000 Y 0.00045 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 6.31941 0.43769 0.40934 Rotational constants (GHZ): 131.67522 9.11995 8.52921 Zero-point vibrational energy 14960.0 (Joules/Mol) 3.57552 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 322.90 1428.01 1847.63 (Kelvin) Zero-point correction= 0.005698 (Hartree/Particle) Thermal correction to Energy= 0.009104 Thermal correction to Enthalpy= 0.010048 Thermal correction to Gibbs Free Energy= -0.019131 Sum of electronic and zero-point Energies= -0.094440 Sum of electronic and thermal Energies= -0.091034 Sum of electronic and thermal Enthalpies= -0.090090 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 61.413 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.386 Rotational 0.889 2.981 20.978 Vibrational 3.935 2.345 2.049 Vibration 1 0.649 1.804 1.923 Q Log10(Q) Ln(Q) Total Bot 0.630609D+09 8.799760 20.262197 Total V=0 0.263411D+12 11.420634 26.296981 Vib (Bot) 0.365727D-02 -2.436843 -5.611038 Vib (Bot) 1 0.879722D+00 -0.055654 -0.128149 Vib (V=0) 0.152767D+01 0.184030 0.423746 Vib (V=0) 1 0.151188D+01 0.179519 0.413357 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.201065D+08 7.303337 16.816555 Rotational 0.857563D+04 3.933266 9.056680 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000026140 0.000106192 -0.000019663 2 16 -0.000005481 -0.000340601 -0.000121417 3 8 0.000031621 0.000234409 0.000141080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000340601 RMS 0.000155984 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000274921 RMS 0.000172777 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 0.54162 R2 0.00992 0.54083 A1 0.05947 0.05941 0.07077 ITU= 0 Eigenvalues --- 0.05649 0.53130 0.56543 Angle between quadratic step and forces= 32.18 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00038934 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.11D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65353 0.00011 0.00000 0.00026 0.00026 2.65379 R2 2.65425 -0.00027 0.00000 -0.00046 -0.00046 2.65379 A1 2.42890 -0.00004 0.00000 -0.00044 -0.00044 2.42846 Item Value Threshold Converged? Maximum Force 0.000275 0.000450 YES RMS Force 0.000173 0.000300 YES Maximum Displacement 0.000438 0.001800 YES RMS Displacement 0.000389 0.001200 YES Predicted change in Energy=-8.779200D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4042 -DE/DX = 0.0001 ! ! R2 R(2,3) 1.4046 -DE/DX = -0.0003 ! ! A1 A(1,2,3) 139.1657 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-282|Freq|RPM6|ZDO|O2S1|ZWL115|24-Jan-2018|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|O,-1.7159075852,-0.1747083343,0.035411733|S,-1.469 6063899,-1.5557212384,0.0977144122|O,-1.667289385,-2.7067193473,-0.682 6341453||Version=EM64W-G09RevD.01|State=1-A'|HF=-0.1001377|RMSD=5.184e -010|RMSF=1.560e-004|ZeroPoint=0.005698|Thermal=0.0091038|Dipole=0.351 1192,-0.181445,0.6665484|DipoleDeriv=-0.4465353,0.1270243,-0.0303361,0 .0541166,-0.953627,-0.063317,-0.0539032,0.0872661,-0.4950904,0.8882894 ,-0.0510238,0.1160695,-0.0507845,1.773988,0.2021549,0.1161468,0.201660 7,1.1291817,-0.4417519,-0.0760001,-0.0857344,-0.0033316,-0.8203614,-0. 1388379,-0.0622446,-0.2889272,-0.6340906|Polar=8.2180511,-0.9120794,41 .5897883,0.788552,9.073021,12.2549991|HyperPolar=-0.9231226,-2.0128585 ,39.082227,-58.9586687,1.4943303,7.7435667,61.333642,8.4535151,36.9291 384,25.6738796|PG=CS [SG(O2S1)]|NImag=0||0.01508877,-0.08419528,0.5290 9744,0.00404880,-0.00285230,0.00739181,-0.01412563,0.07593382,-0.00474 956,0.02312267,0.09059506,-0.50609415,0.02350303,-0.02853284,0.8697969 2,-0.00001038,-0.00677820,-0.00215444,0.03847463,0.22221720,0.15132495 ,-0.00096310,0.00826149,0.00070083,-0.00899714,-0.06206220,-0.03846435 ,0.00996028,-0.00639978,-0.02300339,-0.02065076,-0.04740097,-0.3637026 2,-0.21543889,0.05380069,0.38670598,-0.00403836,0.00963053,-0.00523723 ,-0.03372517,-0.24572012,-0.14917072,0.03776357,0.23608951,0.15440802| |0.00002614,-0.00010619,0.00001966,0.00000548,0.00034060,0.00012142,-0 .00003162,-0.00023441,-0.00014108|||@ A DANDELION FROM A LOVER MEANS MORE THAN AN ORCHID FROM A FRIEND. Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 24 16:11:11 2018.