Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 14480. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 20-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exe rcise 3\Starting Materials\SO2_Opt_Freq_Minimise_2.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 -1.36885 0.61069 0. S -0.01 -0.58057 0. O 1.38885 0.55046 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8071 estimate D2E/DX2 ! ! R2 R(2,3) 1.7989 estimate D2E/DX2 ! ! A1 A(1,2,3) 99.8028 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 -1.368845 0.610685 0.000000 2 16 0 -0.010000 -0.580572 0.000000 3 8 0 1.388845 0.550458 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 S 1.807084 0.000000 3 O 2.758348 1.798887 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 1.379159 -0.587021 0.000000 2 16 0 0.000000 0.580658 0.000000 3 8 0 -1.379159 -0.574295 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 23.4352482 8.3054316 6.1321891 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 50.8314488297 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= 5 Cut=1.00D-07 Err=4.28D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.780018495351E-01 A.U. after 16 cycles NFock= 15 Conv=0.32D-08 -V/T= 1.0114 ********************************************************************** 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 -- -1.01775 -0.94840 -0.82306 -0.55543 -0.49306 Alpha occ. eigenvalues -- -0.47223 -0.39561 -0.39392 -0.39262 Alpha virt. eigenvalues -- -0.12339 -0.04450 -0.03822 0.04156 0.05343 Alpha virt. eigenvalues -- 0.06100 0.06818 0.08186 Condensed to atoms (all electrons): 1 2 3 1 O 6.507173 0.000000 0.000000 2 S 0.000000 4.987860 0.000000 3 O 0.000000 0.000000 6.504967 Mulliken charges: 1 1 O -0.507173 2 S 1.012140 3 O -0.504967 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.507173 2 S 1.012140 3 O -0.504967 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0156 Y= 5.1760 Z= 0.0000 Tot= 5.1760 N-N= 5.083144882971D+01 E-N=-8.370235161730D+01 KE=-6.820391306973D+00 Symmetry A' KE=-5.922618148563D+00 Symmetry A" KE=-8.977731584103D-01 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 0.126211858 -0.122490208 0.000000000 2 16 0.004094193 0.239354120 0.000000000 3 8 -0.130306051 -0.116863912 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.239354120 RMS 0.114928616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.175652958 RMS 0.144147809 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 0.25566 R2 0.00000 0.26204 A1 0.00000 0.00000 0.25000 ITU= 0 Eigenvalues --- 0.25000 0.25566 0.26204 RFO step: Lambda=-1.51844107D-01 EMin= 2.50000000D-01 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.493 Iteration 1 RMS(Cart)= 0.12395615 RMS(Int)= 0.00932972 Iteration 2 RMS(Cart)= 0.00924251 RMS(Int)= 0.00000530 Iteration 3 RMS(Cart)= 0.00000788 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.97D-16 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.41489 -0.17565 0.00000 -0.21262 -0.21262 3.20228 R2 3.39940 -0.17481 0.00000 -0.20833 -0.20833 3.19108 A1 1.74189 0.03041 0.00000 0.03733 0.03733 1.77922 Item Value Threshold Converged? Maximum Force 0.175653 0.000450 NO RMS Force 0.144148 0.000300 NO Maximum Displacement 0.123428 0.001800 NO RMS Displacement 0.131955 0.001200 NO Predicted change in Energy=-6.325951D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.304030 0.576995 0.000000 2 16 0 -0.009499 -0.516516 0.000000 3 8 0 1.323530 0.520092 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 S 1.694572 0.000000 3 O 2.628176 1.688645 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 1.314080 -0.537323 0.000000 2 16 0 0.000000 0.532617 0.000000 3 8 0 -1.314080 -0.527910 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 27.8531891 9.1485776 6.8866188 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 51.8574293962 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Starting Materials\SO2_Opt_Freq_Minimise_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000385 Ang= -0.04 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A") (A") (A') (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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= 12 Cut=1.00D-07 Err=3.44D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.731392382978E-02 A.U. after 15 cycles NFock= 14 Conv=0.29D-08 -V/T= 1.0010 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 0.108373780 -0.107630105 0.000000000 2 16 0.003053213 0.209899907 0.000000000 3 8 -0.111426993 -0.102269801 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.209899907 RMS 0.100150717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.152243638 RMS 0.125763673 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= -7.07D-02 DEPred=-6.33D-02 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.12D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.18548 R2 -0.06914 0.19399 A1 0.04345 0.04415 0.25453 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.12212112 RMS(Int)= 0.18239563 Iteration 2 RMS(Cart)= 0.14475919 RMS(Int)= 0.01936785 Iteration 3 RMS(Cart)= 0.01661964 RMS(Int)= 0.00000081 Iteration 4 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000000 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.49D-16 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.20228 -0.15224 -0.42523 0.00000 -0.42523 2.77705 R2 3.19108 -0.15074 -0.41666 0.00000 -0.41666 2.77442 A1 1.77922 0.03935 0.07467 0.00000 0.07467 1.85389 Item Value Threshold Converged? Maximum Force 0.152244 0.000450 NO RMS Force 0.125764 0.000300 NO Maximum Displacement 0.264058 0.001800 NO RMS Displacement 0.270062 0.001200 NO Predicted change in Energy=-1.111710D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.165221 0.512328 0.000000 2 16 0 -0.008575 -0.394173 0.000000 3 8 0 1.183797 0.462416 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 S 1.469549 0.000000 3 O 2.349548 1.468160 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 1.174774 -0.442020 0.000000 2 16 0 0.000000 0.440863 0.000000 3 8 0 -1.174774 -0.439706 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 40.6527015 11.4471244 8.9320170 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 54.2608718642 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Starting Materials\SO2_Opt_Freq_Minimise_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000995 Ang= -0.11 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= 9 Cut=1.00D-07 Err=9.96D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.803518096590E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 0.9892 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 0.002096978 -0.036466372 0.000000000 2 16 0.000594440 0.072179402 0.000000000 3 8 -0.002691418 -0.035713030 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.072179402 RMS 0.029490257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.076113961 RMS 0.047980365 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 The second derivative matrix: R1 R2 A1 R1 0.28510 R2 0.02843 0.28946 A1 0.06667 0.06663 0.25914 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.18898 0.25886 0.38586 RFO step: Lambda=-2.30918701D-02 EMin= 1.88984789D-01 Quartic linear search produced a step of 0.14258. Iteration 1 RMS(Cart)= 0.15072485 RMS(Int)= 0.06032325 Iteration 2 RMS(Cart)= 0.07619982 RMS(Int)= 0.00291190 Iteration 3 RMS(Cart)= 0.00284549 RMS(Int)= 0.00000036 Iteration 4 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.86D-15 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77705 -0.02415 -0.06063 -0.03975 -0.10038 2.67666 R2 2.77442 -0.02302 -0.05941 -0.03622 -0.09563 2.67879 A1 1.85389 0.07611 0.01065 0.29843 0.30908 2.16296 Item Value Threshold Converged? Maximum Force 0.076114 0.000450 NO RMS Force 0.047980 0.000300 NO Maximum Displacement 0.271728 0.001800 NO RMS Displacement 0.225070 0.001200 NO Predicted change in Energy=-1.677801D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.242234 0.441727 0.000000 2 16 0 -0.006411 -0.250380 0.000000 3 8 0 1.258645 0.389224 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 S 1.416430 0.000000 3 O 2.501430 1.417554 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 1.250715 -0.331813 0.000000 2 16 0 0.000000 0.333008 0.000000 3 8 0 -1.250715 -0.334204 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 71.2502302 10.0992338 8.8454515 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 54.3946632649 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Starting Materials\SO2_Opt_Freq_Minimise_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000809 Ang= -0.09 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= 9 Cut=1.00D-07 Err=6.89D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.972561880059E-01 A.U. after 14 cycles NFock= 13 Conv=0.77D-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 8 -0.008574697 -0.006233188 0.000000000 2 16 0.001266398 0.013318500 0.000000000 3 8 0.007308299 -0.007085312 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.013318500 RMS 0.006624677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025771584 RMS 0.015219573 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 3 4 DE= -1.69D-02 DEPred=-1.68D-02 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.39D-01 DXNew= 8.4853D-01 1.0162D+00 Trust test= 1.01D+00 RLast= 3.39D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 A1 R1 0.31903 R2 0.05968 0.31826 A1 0.02961 0.03261 0.18259 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.17310 0.25901 0.38776 RFO step: Lambda=-1.43006382D-03 EMin= 1.73098990D-01 Quartic linear search produced a step of 0.49559. Iteration 1 RMS(Cart)= 0.14153183 RMS(Int)= 0.01010522 Iteration 2 RMS(Cart)= 0.00961368 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.44D-16 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67666 0.00444 -0.04975 0.03989 -0.00986 2.66680 R2 2.67879 0.00333 -0.04739 0.03153 -0.01586 2.66293 A1 2.16296 0.02577 0.15317 0.03900 0.19218 2.35514 Item Value Threshold Converged? Maximum Force 0.025772 0.000450 NO RMS Force 0.015220 0.000300 NO Maximum Displacement 0.158250 0.001800 NO RMS Displacement 0.137603 0.001200 NO Predicted change in Energy=-1.575186D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.295483 0.401215 0.000000 2 16 0 -0.003562 -0.166638 0.000000 3 8 0 1.309046 0.345994 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 S 1.411211 0.000000 3 O 2.605114 1.409160 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 1.302554 -0.272847 0.000000 2 16 0 0.000000 0.270171 0.000000 3 8 0 -1.302554 -0.267495 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 108.2482568 9.3113265 8.5738213 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 54.2416415337 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Starting Materials\SO2_Opt_Freq_Minimise_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001356 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= 6 Cut=1.00D-07 Err=1.20D-02 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.999586254904E-01 A.U. after 13 cycles NFock= 12 Conv=0.96D-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 0.001761647 -0.002637863 0.000000000 2 16 -0.001787435 0.004461962 0.000000000 3 8 0.000025789 -0.001824100 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.004461962 RMS 0.002013669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004549612 RMS 0.003069159 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 DE= -2.70D-03 DEPred=-1.58D-03 R= 1.72D+00 TightC=F SS= 1.41D+00 RLast= 1.93D-01 DXNew= 1.4270D+00 5.7925D-01 Trust test= 1.72D+00 RLast= 1.93D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 A1 R1 0.32588 R2 0.06313 0.32027 A1 0.05893 0.05031 0.11761 ITU= 1 1 0 1 Use linear search instead of GDIIS. Eigenvalues --- 0.09681 0.25998 0.40696 RFO step: Lambda=-9.50352639D-05 EMin= 9.68133462D-02 Quartic linear search produced a step of 0.35135. Iteration 1 RMS(Cart)= 0.04963529 RMS(Int)= 0.00151153 Iteration 2 RMS(Cart)= 0.00154847 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.56D-17 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66680 -0.00267 -0.00347 -0.01649 -0.01996 2.64684 R2 2.66293 -0.00064 -0.00557 -0.00473 -0.01030 2.65262 A1 2.35514 0.00455 0.06752 0.00640 0.07393 2.42907 Item Value Threshold Converged? Maximum Force 0.004550 0.000450 NO RMS Force 0.003069 0.000300 NO Maximum Displacement 0.064680 0.001800 NO RMS Displacement 0.049120 0.001200 NO Predicted change in Energy=-1.053174D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.306553 0.384000 0.000000 2 16 0 -0.004579 -0.132411 0.000000 3 8 0 1.321132 0.328982 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 S 1.400649 0.000000 3 O 2.628262 1.403707 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 1.314124 -0.240139 0.000000 2 16 0 0.000000 0.244523 0.000000 3 8 0 -1.314124 -0.248907 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 132.1481798 9.1480328 8.5557557 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 54.2711043270 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Starting Materials\SO2_Opt_Freq_Minimise_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.000000 -0.002502 Ang= -0.29 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=5.72D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100124475086 A.U. after 13 cycles NFock= 12 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 -0.003559478 0.001232127 0.000000000 2 16 0.002875457 -0.001293709 0.000000000 3 8 0.000684021 0.000061583 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003559478 RMS 0.001653335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003762993 RMS 0.002221072 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 6 DE= -1.66D-04 DEPred=-1.05D-04 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 7.73D-02 DXNew= 1.4270D+00 2.3179D-01 Trust test= 1.57D+00 RLast= 7.73D-02 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 A1 R1 0.39075 R2 0.07396 0.32220 A1 0.02873 0.04721 0.06990 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06061 0.27761 0.44463 RFO step: Lambda=-3.01755544D-05 EMin= 6.06140178D-02 Quartic linear search produced a step of -0.12147. Iteration 1 RMS(Cart)= 0.00487190 RMS(Int)= 0.00000295 Iteration 2 RMS(Cart)= 0.00000336 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.95D-16 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64684 0.00376 0.00242 0.00719 0.00961 2.65645 R2 2.65262 0.00067 0.00125 -0.00162 -0.00037 2.65225 A1 2.42907 0.00044 -0.00898 0.01074 0.00176 2.43083 Item Value Threshold Converged? Maximum Force 0.003763 0.000450 NO RMS Force 0.002221 0.000300 NO Maximum Displacement 0.006831 0.001800 NO RMS Displacement 0.004873 0.001200 NO Predicted change in Energy=-1.832828D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.310168 0.384307 0.000000 2 16 0 -0.002779 -0.132244 0.000000 3 8 0 1.322948 0.328508 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 S 1.405735 0.000000 3 O 2.633707 1.403511 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 1.316850 -0.247565 0.000000 2 16 0 0.000000 0.244369 0.000000 3 8 0 -1.316850 -0.241173 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 132.3145633 9.1102458 8.5233857 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 54.2367874101 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Starting Materials\SO2_Opt_Freq_Minimise_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000000 0.000000 0.002696 Ang= 0.31 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= 9 Cut=1.00D-07 Err=3.27D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100134892981 A.U. after 12 cycles NFock= 11 Conv=0.25D-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 0.001486802 -0.000492748 0.000000000 2 16 -0.002087389 0.000190636 0.000000000 3 8 0.000600588 0.000302112 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002087389 RMS 0.000900549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001563849 RMS 0.000990715 Search for a local minimum. Step number 7 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 4 5 6 7 DE= -1.04D-05 DEPred=-1.83D-05 R= 5.68D-01 TightC=F SS= 1.41D+00 RLast= 9.78D-03 DXNew= 1.4270D+00 2.9337D-02 Trust test= 5.68D-01 RLast= 9.78D-03 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 A1 R1 0.54389 R2 0.00685 0.31156 A1 0.05771 0.02806 0.07475 ITU= 1 1 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.06479 0.31409 0.55132 RFO step: Lambda=-1.56100450D-06 EMin= 6.47869311D-02 Quartic linear search produced a step of -0.30159. Iteration 1 RMS(Cart)= 0.00188800 RMS(Int)= 0.00000123 Iteration 2 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.55D-17 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65645 -0.00156 -0.00290 0.00018 -0.00272 2.65374 R2 2.65225 0.00067 0.00011 0.00226 0.00238 2.65463 A1 2.43083 -0.00023 -0.00053 -0.00142 -0.00195 2.42888 Item Value Threshold Converged? Maximum Force 0.001564 0.000450 NO RMS Force 0.000991 0.000300 NO Maximum Displacement 0.001938 0.001800 NO RMS Displacement 0.001888 0.001200 NO Predicted change in Energy=-3.128122D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.309143 0.384533 0.000000 2 16 0 -0.003713 -0.133059 0.000000 3 8 0 1.322856 0.329098 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 S 1.404297 0.000000 3 O 2.632583 1.404768 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 1.316291 -0.244318 0.000000 2 16 0 0.000000 0.244994 0.000000 3 8 0 -1.316291 -0.245670 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 131.6390070 9.1180329 8.5273802 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 54.2399033165 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Starting Materials\SO2_Opt_Freq_Minimise_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001375 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=1.37D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100137552784 A.U. after 11 cycles NFock= 10 Conv=0.91D-08 -V/T= 0.9869 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000014534 0.000025245 0.000000000 2 16 0.000445989 0.000104678 0.000000000 3 8 -0.000460523 -0.000129922 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000460523 RMS 0.000221026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000477630 RMS 0.000279285 Search for a local minimum. Step number 8 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 5 6 7 8 DE= -2.66D-06 DEPred=-3.13D-06 R= 8.50D-01 TightC=F SS= 1.41D+00 RLast= 4.10D-03 DXNew= 1.4270D+00 1.2310D-02 Trust test= 8.50D-01 RLast= 4.10D-03 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 A1 R1 0.50873 R2 -0.04041 0.46872 A1 0.04132 0.04073 0.07276 ITU= 1 1 1 1 Eigenvalues --- 0.06399 0.45197 0.53425 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-3.42613200D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.86591 0.13409 Iteration 1 RMS(Cart)= 0.00064730 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.58D-16 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65374 0.00000 0.00036 -0.00041 -0.00005 2.65369 R2 2.65463 -0.00048 -0.00032 -0.00066 -0.00098 2.65365 A1 2.42888 -0.00008 0.00026 -0.00074 -0.00047 2.42840 Item Value Threshold Converged? Maximum Force 0.000478 0.000450 NO RMS Force 0.000279 0.000300 YES Maximum Displacement 0.000859 0.001800 YES RMS Displacement 0.000647 0.001200 YES Predicted change in Energy=-2.527429D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.308853 0.384630 0.000000 2 16 0 -0.003548 -0.133208 0.000000 3 8 0 1.322401 0.329148 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 S 1.404271 0.000000 3 O 2.631840 1.404249 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 1.315920 -0.245135 0.000000 2 16 0 0.000000 0.245103 0.000000 3 8 0 -1.315920 -0.245070 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 131.5223194 9.1231836 8.5313945 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 54.2439964885 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Starting Materials\SO2_Opt_Freq_Minimise_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000252 Ang= 0.03 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= 9 Cut=1.00D-07 Err=4.23D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100137759487 A.U. after 10 cycles NFock= 9 Conv=0.51D-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 -0.000057943 0.000015566 0.000000000 2 16 -0.000021984 -0.000036124 0.000000000 3 8 0.000079927 0.000020558 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079927 RMS 0.000036816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000082240 RMS 0.000059584 Search for a local minimum. Step number 9 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 6 7 9 DE= -2.07D-07 DEPred=-2.53D-07 R= 8.18D-01 Trust test= 8.18D-01 RLast= 1.09D-03 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 A1 R1 0.54005 R2 -0.00352 0.49562 A1 0.05137 0.04802 0.07303 ITU= 0 1 1 1 Eigenvalues --- 0.06211 0.50090 0.54570 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-1.48223405D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.80184 0.17133 0.02682 Iteration 1 RMS(Cart)= 0.00011789 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.16D-16 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65369 0.00006 0.00008 0.00002 0.00010 2.65379 R2 2.65365 0.00008 0.00013 0.00001 0.00014 2.65379 A1 2.42840 0.00002 0.00015 -0.00008 0.00006 2.42847 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.000150 0.001800 YES RMS Displacement 0.000118 0.001200 YES Predicted change in Energy=-1.025449D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4043 -DE/DX = 0.0001 ! ! R2 R(2,3) 1.4042 -DE/DX = 0.0001 ! ! A1 A(1,2,3) 139.1373 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.308853 0.384630 0.000000 2 16 0 -0.003548 -0.133208 0.000000 3 8 0 1.322401 0.329148 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 S 1.404271 0.000000 3 O 2.631840 1.404249 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 1.315920 -0.245135 0.000000 2 16 0 0.000000 0.245103 0.000000 3 8 0 -1.315920 -0.245070 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 131.5223194 9.1231836 8.5313945 ********************************************************************** 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 -- -1.19683 -1.12968 -0.74429 -0.56857 -0.55396 Alpha occ. eigenvalues -- -0.54777 -0.44873 -0.44787 -0.36033 Alpha virt. eigenvalues -- -0.02176 0.00741 0.10698 0.30013 0.30767 Alpha virt. eigenvalues -- 0.31071 0.32316 0.34858 Condensed to atoms (all electrons): 1 2 3 1 O 6.564770 0.000000 0.000000 2 S 0.000000 4.870472 0.000000 3 O 0.000000 0.000000 6.564758 Mulliken charges: 1 1 O -0.564770 2 S 1.129528 3 O -0.564758 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.564770 2 S 1.129528 3 O -0.564758 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 1.9710 Z= 0.0000 Tot= 1.9710 N-N= 5.424399648848D+01 E-N=-8.904669693733D+01 KE=-7.645520104228D+00 Symmetry A' KE=-6.539555319205D+00 Symmetry A" KE=-1.105964785023D+00 1|1| IMPERIAL COLLEGE-CHWS-274|FOpt|RPM6|ZDO|O2S1|KK3015|20-Feb-2018|0 ||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine||Ti tle Card Required||0,1|O,-1.3088533849,0.3846301953,0.|S,-0.0035480042 ,-0.1332075584,0.|O,1.3224013891,0.3291483631,0.||Version=EM64W-G09Rev D.01|State=1-A'|HF=-0.1001378|RMSD=5.108e-009|RMSF=3.682e-005|Dipole=- 0.0163003,-0.7752982,0.|PG=CS [SG(O2S1)]||@ There was a great rattling of the words for the fewness of ideas. -- Charles Baxter in Gryphon Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 13:55:57 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Starting Materials\SO2_Opt_Freq_Minimise_2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. O,0,-1.3088533849,0.3846301953,0. S,0,-0.0035480042,-0.1332075584,0. O,0,1.3224013891,0.3291483631,0. 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(2,3) 1.4042 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 139.1373 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 -1.308853 0.384630 0.000000 2 16 0 -0.003548 -0.133208 0.000000 3 8 0 1.322401 0.329148 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 S 1.404271 0.000000 3 O 2.631840 1.404249 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 1.315920 -0.245135 0.000000 2 16 0 0.000000 0.245103 0.000000 3 8 0 -1.315920 -0.245070 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 131.5223194 9.1231836 8.5313945 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 54.2439964885 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Starting Materials\SO2_Opt_Freq_Minimise_2.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) = -0.100137759488 A.U. after 2 cycles NFock= 1 Conv=0.10D-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= 8 RMS=2.73D-07 Max=1.10D-06 NDo= 12 LinEq1: Iter= 9 NonCon= 6 RMS=4.49D-08 Max=1.85D-07 NDo= 12 LinEq1: Iter= 10 NonCon= 0 RMS=6.27D-09 Max=2.60D-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 -- -1.19683 -1.12968 -0.74429 -0.56857 -0.55396 Alpha occ. eigenvalues -- -0.54777 -0.44873 -0.44787 -0.36033 Alpha virt. eigenvalues -- -0.02176 0.00741 0.10698 0.30013 0.30767 Alpha virt. eigenvalues -- 0.31071 0.32316 0.34858 Condensed to atoms (all electrons): 1 2 3 1 O 6.564770 0.000000 0.000000 2 S 0.000000 4.870472 0.000000 3 O 0.000000 0.000000 6.564758 Mulliken charges: 1 1 O -0.564770 2 S 1.129528 3 O -0.564758 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.564770 2 S 1.129528 3 O -0.564758 APT charges: 1 1 O -0.631921 2 S 1.263824 3 O -0.631902 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.631921 2 S 1.263824 3 O -0.631902 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 1.9710 Z= 0.0000 Tot= 1.9710 N-N= 5.424399648848D+01 E-N=-8.904669694000D+01 KE=-7.645520103850D+00 Symmetry A' KE=-6.539555319129D+00 Symmetry A" KE=-1.105964784721D+00 Exact polarizability: 44.162 -0.001 10.191 0.000 0.000 7.693 Approx polarizability: 50.667 -0.001 8.652 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 --- -8.3329 -6.8645 -6.4465 -0.0012 0.0003 0.0041 Low frequencies --- 224.2953 992.8697 1284.4596 Diagonal vibrational polarizability: 3.4217298 34.2038157 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 -- 224.2953 992.8697 1284.4596 Red. masses -- 20.3585 16.5852 20.8734 Frc consts -- 0.6034 9.6329 20.2901 IR Inten -- 63.1267 15.9637 209.7749 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 -- 13.72194 197.81924 211.54117 X 1.00000 0.00003 0.00000 Y -0.00003 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 6.31207 0.43784 0.40944 Rotational constants (GHZ): 131.52232 9.12318 8.53139 Zero-point vibrational energy 14963.0 (Joules/Mol) 3.57625 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 322.71 1428.52 1848.05 (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= -0.090088 Sum of electronic and thermal Free Energies= -0.119268 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 5.714 8.307 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 0.630202D+09 8.799480 20.261551 Total V=0 0.263565D+12 11.420888 26.297566 Vib (Bot) 0.365390D-02 -2.437243 -5.611960 Vib (Bot) 1 0.880289D+00 -0.055375 -0.127505 Vib (V=0) 0.152814D+01 0.184165 0.424054 Vib (V=0) 1 0.151238D+01 0.179660 0.413683 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.201065D+08 7.303337 16.816555 Rotational 0.857800D+04 3.933386 9.056956 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000057945 0.000015564 0.000000000 2 16 -0.000021981 -0.000036121 0.000000000 3 8 0.000079925 0.000020557 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079925 RMS 0.000036815 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000082238 RMS 0.000059584 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 0.00995 0.54155 A1 0.05949 0.05950 0.07092 ITU= 0 Eigenvalues --- 0.05662 0.53159 0.56578 Angle between quadratic step and forces= 6.21 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00011468 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.95D-16 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65369 0.00006 0.00000 0.00010 0.00010 2.65379 R2 2.65365 0.00008 0.00000 0.00014 0.00014 2.65379 A1 2.42840 0.00002 0.00000 0.00005 0.00005 2.42846 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.000146 0.001800 YES RMS Displacement 0.000115 0.001200 YES Predicted change in Energy=-9.439182D-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(2,3) 1.4042 -DE/DX = 0.0001 ! ! A1 A(1,2,3) 139.1373 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-274|Freq|RPM6|ZDO|O2S1|KK3015|20-Feb-2018|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|O,-1.3088533849,0.3846301953,0.|S,-0.0035480042,-0 .1332075584,0.|O,1.3224013891,0.3291483631,0.||Version=EM64W-G09RevD.0 1|State=1-A'|HF=-0.1001378|RMSD=1.017e-009|RMSF=3.682e-005|ZeroPoint=0 .0056991|Thermal=0.0091051|Dipole=-0.0163003,-0.7752983,0.|DipoleDeriv =-0.9094772,0.0707841,0.,0.2394906,-0.5741105,0.,0.,0.,-0.4121754,1.83 13884,-0.0147098,0.,-0.0146801,1.1357404,0.,0.,0.,0.8243436,-0.9219117 ,-0.0560745,0.,-0.2248135,-0.56163,0.,0.,0.,-0.4121654|Polar=44.147159 6,-0.7162407,10.206535,0.,0.,7.693147|HyperPolar=-5.7010202,-90.190782 9,3.4947318,-14.8770636,0.,0.,0.,0.0456599,2.1682778,0.|PG=CS [SG(O2S1 )]|NImag=0||0.48460998,-0.16584490,0.06694740,0.,0.,-0.00001944,-0.459 98956,0.18242046,0.,0.93324612,0.14842664,-0.06232643,0.,-0.01731798,0 .11142403,0.,0.,0.00001547,0.,0.,-0.00003952,-0.02462047,-0.01657555,0 .,-0.47325638,-0.13110863,0.,0.49787672,0.01741831,-0.00462080,0.,-0.1 6510230,-0.04909790,0.,0.14768395,0.05371881,0.,0.,0.00000399,0.,0.,0. 00002401,0.,0.,-0.00002797||0.00005794,-0.00001556,0.,0.00002198,0.000 03612,0.,-0.00007993,-0.00002056,0.|||@ I MET A TRAVELLER FROM AN ANTIQUE LAND WHO SAID... TWO VAST AND TRUNKLESS LEGS OF STONE STAND IN THE DESERT..... NEAR THEM, ON THE SAND, HALF SUNK, A SHATTERED VISAGE LIES, WHOSE FROWN, AND WRINKLED LIP, AND SNEER OF COLD COMMAND TELL THAT ITS SCULPTOR WELL THOSE PASSIONS READ WHICH YET SURVIVE, STAMPED ON THESE LIFELESS THINGS THE HAND THAT MOCKED THEM, AND THE HEART THAT FED- AND ON THE PEDESTAL THESE WORDS APPEAR MY NAME IS OZYMANDIAS, KING OF KINGS-- LOOK ON MY WORKS YE MIGHTY AND DESPAIR. NOTHING BESIDE REMAINS, ROUND THE DECAY OF THAT COLOSSAL WRECK, BOUNDLESS AND BARE THE LONE AND LEVEL SANDS STRETCH FAR AWAY. SHELLEY Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 13:56:00 2018.