Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1292. 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 09-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\so2_optPM6. chk Default route: MaxDisk=10GB -------------------------------------------------------------------- # opt=(calcfc,noeigen) pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------------------- 1/10=4,11=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=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,11=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; ---------- so2_optPM6 ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -3.77644 4.75787 0.70875 O -5.41658 5.07223 0.70875 O -2.93262 3.31674 0.70875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.67 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.67 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 131.2 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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 -3.776437 4.757871 0.708750 2 8 0 -5.416583 5.072229 0.708750 3 8 0 -2.932618 3.316736 0.708750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.670000 0.000000 3 O 1.670000 3.041683 0.000000 Stoichiometry O2S Framework group C2V[C2(S),SGV(O2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.344942 2 8 0 0.000000 -1.520842 -0.344942 3 8 0 0.000000 1.520842 -0.344942 --------------------------------------------------------------------- Rotational constants (GHZ): 66.4053716 6.8302601 6.1932416 Standard basis: VSTO-6G (5D, 7F) There are 8 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 3 symmetry adapted cartesian basis functions of B1 symmetry. There are 5 symmetry adapted cartesian basis functions of B2 symmetry. There are 7 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 3 symmetry adapted basis functions of B1 symmetry. There are 5 symmetry adapted basis functions of B2 symmetry. 17 basis functions, 108 primitive gaussians, 18 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 51.2692836108 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 17 RedAO= T EigKep= 1.00D+00 NBF= 7 2 3 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 7 2 3 5 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) The electronic state of the initial guess is 1-A1. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872442. 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= 2 I= 9 J= 6 Cut=1.00D-07 Err=3.32D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.631375398641E-02 A.U. after 15 cycles NFock= 14 Conv=0.25D-08 -V/T= 0.9991 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 nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1855075. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. LinEq1: Iter= 0 NonCon= 6 RMS=3.70D-02 Max=1.84D-01 NDo= 6 AX will form 9 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 6 RMS=1.96D-02 Max=9.36D-02 NDo= 9 LinEq1: Iter= 2 NonCon= 6 RMS=3.10D-03 Max=1.01D-02 NDo= 9 LinEq1: Iter= 3 NonCon= 6 RMS=6.49D-04 Max=2.27D-03 NDo= 9 LinEq1: Iter= 4 NonCon= 6 RMS=2.13D-04 Max=7.55D-04 NDo= 9 LinEq1: Iter= 5 NonCon= 6 RMS=3.71D-05 Max=1.39D-04 NDo= 9 LinEq1: Iter= 6 NonCon= 6 RMS=6.06D-06 Max=2.14D-05 NDo= 9 LinEq1: Iter= 7 NonCon= 6 RMS=1.26D-06 Max=4.93D-06 NDo= 9 LinEq1: Iter= 8 NonCon= 4 RMS=2.83D-07 Max=1.17D-06 NDo= 9 LinEq1: Iter= 9 NonCon= 2 RMS=5.22D-08 Max=1.71D-07 NDo= 9 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=4.75D-08 NDo= 9 LinEq1: Iter= 11 NonCon= 0 RMS=1.58D-09 Max=4.86D-09 NDo= 9 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -1.04999 -1.00185 -0.80035 -0.57622 -0.49952 Alpha occ. eigenvalues -- -0.49245 -0.41195 -0.41026 -0.39351 Alpha virt. eigenvalues -- -0.09540 -0.05017 0.03023 0.12369 0.15210 Alpha virt. eigenvalues -- 0.15344 0.15940 0.18141 Condensed to atoms (all electrons): 1 2 3 1 S 4.888009 0.000000 0.000000 2 O 0.000000 6.555995 0.000000 3 O 0.000000 0.000000 6.555995 Mulliken charges: 1 1 S 1.111991 2 O -0.555995 3 O -0.555995 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.111991 2 O -0.555995 3 O -0.555995 APT charges: 1 1 S 1.111991 2 O -0.555995 3 O -0.555995 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.111991 2 O -0.555995 3 O -0.555995 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 2.9453 Tot= 2.9453 N-N= 5.126928361085D+01 E-N=-8.425561732089D+01 KE=-7.023360601217D+00 Symmetry A1 KE=-3.555072083446D+00 Symmetry A2 KE=-3.997032283115D-01 Symmetry B1 KE=-5.464190927104D-01 Symmetry B2 KE=-2.522166196749D+00 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 8.525 0.000 97.845 0.000 0.000 14.705 Calling FoFJK, ICntrl= 100147 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 -0.067004516 -0.094809197 0.000000000 2 8 0.155654084 -0.038923777 0.000000000 3 8 -0.088649568 0.133732974 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.155654084 RMS 0.084960708 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.160198463 RMS 0.131809108 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 -- analytic derivatives used. The second derivative matrix: R1 R2 A1 R1 0.15553 R2 0.00689 0.15553 A1 0.02479 0.02479 0.08877 ITU= 0 Eigenvalues --- 0.07475 0.14864 0.17644 RFO step: Lambda=-1.59492339D-01 EMin= 7.47463546D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.427 Iteration 1 RMS(Cart)= 0.15590415 RMS(Int)= 0.00988551 Iteration 2 RMS(Cart)= 0.00916605 RMS(Int)= 0.00000098 Iteration 3 RMS(Cart)= 0.00000139 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.26D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.15584 -0.16020 0.00000 -0.21209 -0.21209 2.94375 R2 3.15584 -0.16020 0.00000 -0.21209 -0.21209 2.94375 A1 2.28987 -0.02817 0.00000 -0.00612 -0.00612 2.28376 Item Value Threshold Converged? Maximum Force 0.160198 0.000450 NO RMS Force 0.131809 0.000300 NO Maximum Displacement 0.176057 0.001800 NO RMS Displacement 0.165052 0.001200 NO Predicted change in Energy=-6.075263D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.792608 4.734990 0.708750 2 8 0 -5.323417 5.023541 0.708750 3 8 0 -3.009612 3.388305 0.708750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.557768 0.000000 3 O 1.557768 2.833318 0.000000 Stoichiometry O2S Framework group C2V[C2(S),SGV(O2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.323928 2 8 0 0.000000 -1.416659 -0.323928 3 8 0 0.000000 1.416659 -0.323928 --------------------------------------------------------------------- Rotational constants (GHZ): 75.3005300 7.8718108 7.1267867 Standard basis: VSTO-6G (5D, 7F) There are 8 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 3 symmetry adapted cartesian basis functions of B1 symmetry. There are 5 symmetry adapted cartesian basis functions of B2 symmetry. There are 7 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 3 symmetry adapted basis functions of B1 symmetry. There are 5 symmetry adapted basis functions of B2 symmetry. 17 basis functions, 108 primitive gaussians, 18 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 52.5013327839 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 17 RedAO= T EigKep= 1.00D+00 NBF= 7 2 3 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 7 2 3 5 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\so2_optPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872442. 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= 2 I= 9 J= 6 Cut=1.00D-07 Err=3.20D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.652978644286E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9910 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 -0.048757910 -0.068990847 0.000000000 2 8 0.109807929 -0.025879807 0.000000000 3 8 -0.061050019 0.094870653 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.109807929 RMS 0.060177665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.112701461 RMS 0.092426384 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= -5.90D-02 DEPred=-6.08D-02 R= 9.71D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.71D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.18587 R2 0.03722 0.18587 A1 0.02980 0.02980 0.08907 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07692 0.14864 0.23524 RFO step: Lambda=-1.88234518D-04 EMin= 7.69152486D-02 Quartic linear search produced a step of 1.32336. Iteration 1 RMS(Cart)= 0.14376700 RMS(Int)= 0.07185015 Iteration 2 RMS(Cart)= 0.06883136 RMS(Int)= 0.00005570 Iteration 3 RMS(Cart)= 0.00006837 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.53D-14 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94375 -0.11270 -0.28067 -0.00667 -0.28734 2.65641 R2 2.94375 -0.11270 -0.28067 -0.00667 -0.28734 2.65641 A1 2.28376 -0.01499 -0.00809 0.04811 0.04002 2.32377 Item Value Threshold Converged? Maximum Force 0.112701 0.000450 NO RMS Force 0.092426 0.000300 NO Maximum Displacement 0.228074 0.001800 NO RMS Displacement 0.211135 0.001200 NO Predicted change in Energy=-4.636240D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.826826 4.686572 0.708750 2 8 0 -5.202726 4.974545 0.708750 3 8 0 -3.096086 3.485719 0.708750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.405713 0.000000 3 O 1.405713 2.579639 0.000000 Stoichiometry O2S Framework group C2V[C2(S),SGV(O2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.279462 2 8 0 0.000000 -1.289819 -0.279462 3 8 0 0.000000 1.289819 -0.279462 --------------------------------------------------------------------- Rotational constants (GHZ): 101.1697953 9.4961494 8.6812930 Standard basis: VSTO-6G (5D, 7F) There are 8 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 3 symmetry adapted cartesian basis functions of B1 symmetry. There are 5 symmetry adapted cartesian basis functions of B2 symmetry. There are 7 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 3 symmetry adapted basis functions of B1 symmetry. There are 5 symmetry adapted basis functions of B2 symmetry. 17 basis functions, 108 primitive gaussians, 18 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 54.3364562981 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 17 RedAO= T EigKep= 1.00D+00 NBF= 7 2 3 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 7 2 3 5 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\so2_optPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872442. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 8 J= 5 Cut=1.00D-07 Err=1.06D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.997274541155E-01 A.U. after 13 cycles NFock= 12 Conv=0.54D-08 -V/T= 0.9870 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 -0.001124410 -0.001591004 0.000000000 2 8 -0.004243727 0.004191999 0.000000000 3 8 0.005368137 -0.002600995 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.005368137 RMS 0.002885976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008590117 RMS 0.006430144 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 2 3 DE= -3.44D-02 DEPred=-4.64D-02 R= 7.43D-01 TightC=F SS= 1.41D+00 RLast= 4.08D-01 DXNew= 8.4853D-01 1.2250D+00 Trust test= 7.43D-01 RLast= 4.08D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 A1 R1 0.28246 R2 0.13382 0.28246 A1 0.04745 0.04745 0.09224 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07889 0.14864 0.42962 RFO step: Lambda=-7.68573287D-04 EMin= 7.88884286D-02 Quartic linear search produced a step of -0.02855. Iteration 1 RMS(Cart)= 0.06808534 RMS(Int)= 0.00246775 Iteration 2 RMS(Cart)= 0.00233797 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.88D-16 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65641 0.00501 0.00820 -0.00964 -0.00144 2.65497 R2 2.65641 0.00501 0.00820 -0.00964 -0.00144 2.65497 A1 2.32377 0.00859 -0.00114 0.09660 0.09545 2.41923 Item Value Threshold Converged? Maximum Force 0.008590 0.000450 NO RMS Force 0.006430 0.000300 NO Maximum Displacement 0.064241 0.001800 NO RMS Displacement 0.067240 0.001200 NO Predicted change in Energy=-3.975002D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.850851 4.652577 0.708750 2 8 0 -5.210708 5.005673 0.708750 3 8 0 -3.064079 3.488586 0.708750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.404951 0.000000 3 O 1.404951 2.628606 0.000000 Stoichiometry O2S Framework group C2V[C2(S),SGV(O2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.248241 2 8 0 0.000000 -1.314303 -0.248241 3 8 0 0.000000 1.314303 -0.248241 --------------------------------------------------------------------- Rotational constants (GHZ): 128.2178832 9.1456415 8.5367261 Standard basis: VSTO-6G (5D, 7F) There are 8 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 3 symmetry adapted cartesian basis functions of B1 symmetry. There are 5 symmetry adapted cartesian basis functions of B2 symmetry. There are 7 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 3 symmetry adapted basis functions of B1 symmetry. There are 5 symmetry adapted basis functions of B2 symmetry. 17 basis functions, 108 primitive gaussians, 18 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 54.2438987815 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 17 RedAO= T EigKep= 1.00D+00 NBF= 7 2 3 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 7 2 3 5 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\so2_optPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872442. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 8 J= 2 Cut=1.00D-07 Err=1.36D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100135246109 A.U. after 12 cycles NFock= 11 Conv=0.89D-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 -0.000254654 -0.000360326 0.000000000 2 8 0.000148125 0.000165465 0.000000000 3 8 0.000106529 0.000194862 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000360326 RMS 0.000180531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000524041 RMS 0.000313762 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 DE= -4.08D-04 DEPred=-3.98D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 9.55D-02 DXNew= 1.4270D+00 2.8643D-01 Trust test= 1.03D+00 RLast= 9.55D-02 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 A1 R1 0.29534 R2 0.14670 0.29534 A1 0.06025 0.06025 0.08632 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06697 0.14864 0.46140 RFO step: Lambda=-1.40972394D-06 EMin= 6.69651962D-02 Quartic linear search produced a step of 0.08001. Iteration 1 RMS(Cart)= 0.00626259 RMS(Int)= 0.00002423 Iteration 2 RMS(Cart)= 0.00002459 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.79D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65497 -0.00010 -0.00012 -0.00140 -0.00152 2.65346 R2 2.65497 -0.00010 -0.00012 -0.00140 -0.00152 2.65346 A1 2.41923 0.00052 0.00764 0.00178 0.00942 2.42864 Item Value Threshold Converged? Maximum Force 0.000524 0.000450 NO RMS Force 0.000314 0.000300 NO Maximum Displacement 0.006659 0.001800 NO RMS Displacement 0.006255 0.001200 NO Predicted change in Energy=-2.120539D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.853341 4.649053 0.708750 2 8 0 -5.210745 5.008342 0.708750 3 8 0 -3.061551 3.489441 0.708750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.404148 0.000000 3 O 1.404148 2.631747 0.000000 Stoichiometry O2S Framework group C2V[C2(S),SGV(O2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.245005 2 8 0 0.000000 -1.315873 -0.245005 3 8 0 0.000000 1.315873 -0.245005 --------------------------------------------------------------------- Rotational constants (GHZ): 131.6277311 9.1238261 8.5323996 Standard basis: VSTO-6G (5D, 7F) There are 8 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 3 symmetry adapted cartesian basis functions of B1 symmetry. There are 5 symmetry adapted cartesian basis functions of B2 symmetry. There are 7 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 3 symmetry adapted basis functions of B1 symmetry. There are 5 symmetry adapted basis functions of B2 symmetry. 17 basis functions, 108 primitive gaussians, 18 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 54.2452517180 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 17 RedAO= T EigKep= 1.00D+00 NBF= 7 2 3 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 7 2 3 5 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\so2_optPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872442. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 8 J= 2 Cut=1.00D-07 Err=1.05D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100137713414 A.U. after 11 cycles NFock= 10 Conv=0.27D-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 0.000059016 0.000083506 0.000000000 2 8 -0.000165046 0.000054036 0.000000000 3 8 0.000106030 -0.000137542 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000165046 RMS 0.000088679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000173378 RMS 0.000142390 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -2.47D-06 DEPred=-2.12D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 9.66D-03 DXNew= 1.4270D+00 2.8970D-02 Trust test= 1.16D+00 RLast= 9.66D-03 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 A1 R1 0.30346 R2 0.15481 0.30346 A1 0.04462 0.04462 0.06722 ITU= 1 1 1 1 Eigenvalues --- 0.05729 0.14864 0.46820 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-8.92766170D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.94997 0.05003 Iteration 1 RMS(Cart)= 0.00028663 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.20D-15 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65346 0.00017 0.00008 0.00031 0.00039 2.65385 R2 2.65346 0.00017 0.00008 0.00031 0.00039 2.65385 A1 2.42864 0.00003 -0.00047 0.00035 -0.00012 2.42852 Item Value Threshold Converged? Maximum Force 0.000173 0.000450 YES RMS Force 0.000142 0.000300 YES Maximum Displacement 0.000308 0.001800 YES RMS Displacement 0.000287 0.001200 YES Predicted change in Energy=-6.603866D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4041 -DE/DX = 0.0002 ! ! R2 R(1,3) 1.4041 -DE/DX = 0.0002 ! ! A1 A(2,1,3) 139.151 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.853341 4.649053 0.708750 2 8 0 -5.210745 5.008342 0.708750 3 8 0 -3.061551 3.489441 0.708750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.404148 0.000000 3 O 1.404148 2.631747 0.000000 Stoichiometry O2S Framework group C2V[C2(S),SGV(O2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.245005 2 8 0 0.000000 -1.315873 -0.245005 3 8 0 0.000000 1.315873 -0.245005 --------------------------------------------------------------------- Rotational constants (GHZ): 131.6277311 9.1238261 8.5323996 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -1.19689 -1.12975 -0.74426 -0.56860 -0.55400 Alpha occ. eigenvalues -- -0.54774 -0.44875 -0.44788 -0.36031 Alpha virt. eigenvalues -- -0.02172 0.00743 0.10704 0.30023 0.30776 Alpha virt. eigenvalues -- 0.31080 0.32326 0.34867 Condensed to atoms (all electrons): 1 2 3 1 S 4.870529 0.000000 0.000000 2 O 0.000000 6.564735 0.000000 3 O 0.000000 0.000000 6.564735 Mulliken charges: 1 1 S 1.129471 2 O -0.564735 3 O -0.564735 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.129471 2 O -0.564735 3 O -0.564735 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.9400 Tot= 1.9400 N-N= 5.424525171799D+01 E-N=-8.904858478631D+01 KE=-7.645840237581D+00 Symmetry A1 KE=-3.813900489774D+00 Symmetry A2 KE=-4.432394671468D-01 Symmetry B1 KE=-6.628140558190D-01 Symmetry B2 KE=-2.725886224841D+00 1|1| IMPERIAL COLLEGE-CHWS-118|FOpt|RPM6|ZDO|O2S1|FHT14|09-Feb-2018|0| |# opt=(calcfc,noeigen) pm6 geom=connectivity integral=grid=ultrafine| |so2_optPM6||0,1|S,-3.853341441,4.6490533713,0.70875033|O,-5.210744865 8,5.0083415551,0.70875033|O,-3.061550918,3.489441443,0.70875033||Versi on=EM64W-G09RevD.01|State=1-A1|HF=-0.1001377|RMSD=2.661e-009|RMSF=8.86 8e-005|Dipole=0.4405154,0.6233149,0.|PG=C02V [C2(S1),SGV(O2)]||@ I do not feel obliged to believe that the same God who has endowed us with sense, reason, and intellect has intended us to forgo their use. --Galileo Galilei Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 09 16:41:47 2018.