Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5960. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 15-Dec-2017 ****************************************** %chk=H:\Exercise 3 TS comp\SO2 opt+freq PM6.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 0.3096 -0.32508 0. O -1.16 -0.32508 0. O 1.51703 -0.04644 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4696 estimate D2E/DX2 ! ! R2 R(1,3) 1.2392 estimate D2E/DX2 ! ! A1 L(2,1,3,-3,-1) 167.0054 estimate D2E/DX2 ! ! A2 L(2,1,3,-2,-2) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.309598 -0.325077 0.000000 2 8 0 -1.160002 -0.325077 0.000000 3 8 0 1.517028 -0.046440 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.469600 0.000000 3 O 1.239164 2.691492 0.000000 Stoichiometry O2S Framework group CS[SG(O2S)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.095646 0.000000 2 8 0 1.070312 -0.911407 0.000000 3 8 0 -1.070312 0.720114 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1370.5123976 8.6908034 8.6360399 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 54.6874453479 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 17 RedAO= T EigKep= 1.41D+00 NBF= 12 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 12 5 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') Virtual (A") (A') (A") (A') (A') (A") (A') (A') The electronic state of the initial guess is 1-A'. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872476. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 13 J= 9 Cut=1.00D-07 Err=5.30D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.668770763442E-01 A.U. after 15 cycles NFock= 14 Conv=0.61D-08 -V/T= 0.9915 ********************************************************************** 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 -- -1.28531 -1.08633 -0.72515 -0.59856 -0.59700 Alpha occ. eigenvalues -- -0.51930 -0.43370 -0.43369 -0.34521 Alpha virt. eigenvalues -- 0.00125 0.00402 0.15446 0.37904 0.37904 Alpha virt. eigenvalues -- 0.39395 0.41049 0.41558 Condensed to atoms (all electrons): 1 2 3 1 S 4.950531 0.000000 0.000000 2 O 0.000000 6.595655 0.000000 3 O 0.000000 0.000000 6.453814 Mulliken charges: 1 1 S 1.049469 2 O -0.595655 3 O -0.453814 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.049469 2 O -0.595655 3 O -0.453814 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7068 Y= 1.0887 Z= 0.0000 Tot= 1.2980 N-N= 5.468744534792D+01 E-N=-8.963534374084D+01 KE=-7.824798706988D+00 Symmetry A' KE=-6.664063726961D+00 Symmetry A" KE=-1.160734980026D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.261469236 -0.043282236 0.000000000 2 8 0.074437156 0.000054570 0.000000000 3 8 0.187032080 0.043227665 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.261469236 RMS 0.111867996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.174154286 RMS 0.100403112 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 A2 R1 0.87694 R2 0.00000 3.14859 A1 0.00000 0.00000 0.07392 A2 0.00000 0.00000 0.00000 0.07392 ITU= 0 Eigenvalues --- 0.07392 0.71948 2.70751 RFO step: Lambda=-1.78157591D-02 EMin= 7.39211330D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03068759 RMS(Int)= 0.00007119 Iteration 2 RMS(Cart)= 0.00006963 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.31D-16 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77714 -0.09251 0.00000 -0.08258 -0.08258 2.69456 R2 2.34168 0.17415 0.00000 0.06080 0.06080 2.40248 A1 2.91479 -0.03788 0.00000 0.01086 0.01086 2.92566 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.174154 0.000450 NO RMS Force 0.100403 0.000300 NO Maximum Displacement 0.048691 0.001800 NO RMS Displacement 0.030698 0.001200 NO Predicted change in Energy=-9.002599D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.283831 -0.322821 0.000000 2 8 0 -1.142064 -0.326911 0.000000 3 8 0 1.524856 -0.046863 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.425902 0.000000 3 O 1.271336 2.681583 0.000000 Stoichiometry O2S Framework group CS[SG(O2S)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.082193 0.000000 2 8 0 1.181409 -0.716223 0.000000 3 8 0 -1.181409 0.551837 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1508.9821103 8.7730236 8.7223132 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 54.7254260441 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 17 RedAO= T EigKep= 1.41D+00 NBF= 12 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 12 5 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\SO2 opt+freq PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996908 0.000000 0.000000 -0.078582 Ang= -9.01 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872476. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 13 J= 7 Cut=1.00D-07 Err=4.63D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.816948661650E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9896 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 -0.176551568 -0.031250787 0.000000000 2 8 0.039769507 0.000449747 0.000000000 3 8 0.136782061 0.030801040 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.176551568 RMS 0.077018699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.125264118 RMS 0.070310416 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.48D-02 DEPred=-9.00D-03 R= 1.65D+00 TightC=F SS= 1.41D+00 RLast= 1.03D-01 DXNew= 5.0454D-01 3.0935D-01 Trust test= 1.65D+00 RLast= 1.03D-01 DXMaxT set to 3.09D-01 The second derivative matrix: R1 R2 A1 A2 R1 0.81471 R2 0.48095 1.46640 A1 0.03525 -0.05021 0.07822 A2 0.00000 0.00000 0.00000 0.07392 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07392 0.51406 1.30291 RFO step: Lambda=-1.59873055D-03 EMin= 7.39211330D-02 Quartic linear search produced a step of 1.87439. Iteration 1 RMS(Cart)= 0.05341255 RMS(Int)= 0.00018585 Iteration 2 RMS(Cart)= 0.00019416 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.69D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69456 -0.05486 -0.15478 0.02673 -0.12805 2.56651 R2 2.40248 0.12526 0.11396 0.01852 0.13248 2.53495 A1 2.92566 -0.03277 0.02036 -0.02134 -0.00098 2.92468 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.125264 0.000450 NO RMS Force 0.070310 0.000300 NO Maximum Displacement 0.086365 0.001800 NO RMS Displacement 0.053412 0.001200 NO Predicted change in Energy=-1.225189D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.238129 -0.328452 0.000000 2 8 0 -1.120008 -0.326707 0.000000 3 8 0 1.548502 -0.041434 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.358139 0.000000 3 O 1.341439 2.683716 0.000000 Stoichiometry O2S Framework group CS[SG(O2S)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.073172 0.000000 2 8 0 1.339646 -0.150186 0.000000 3 8 0 -1.339646 0.003843 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1480.6482385 8.7737172 8.7220340 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 54.6770323433 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 17 RedAO= T EigKep= 1.41D+00 NBF= 12 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 12 5 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\SO2 opt+freq PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.976728 0.000000 0.000000 -0.214484 Ang= -24.77 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872476. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 13 J= 8 Cut=1.00D-07 Err=8.15D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.947858358964E-01 A.U. after 13 cycles NFock= 12 Conv=0.35D-08 -V/T= 0.9879 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 -0.017924792 -0.011580413 0.000000000 2 8 -0.026931758 0.000879527 0.000000000 3 8 0.044856550 0.010700887 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.044856550 RMS 0.019172076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036101487 RMS 0.023305087 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.31D-02 DEPred=-1.23D-02 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.84D-01 DXNew= 5.2027D-01 5.5275D-01 Trust test= 1.07D+00 RLast= 1.84D-01 DXMaxT set to 5.20D-01 The second derivative matrix: R1 R2 A1 A2 R1 1.01249 R2 0.43722 1.09552 A1 0.04370 -0.02228 0.07625 A2 0.00000 0.00000 0.00000 0.07392 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07392 0.60874 1.07048 RFO step: Lambda=-1.72768902D-03 EMin= 7.39211330D-02 Quartic linear search produced a step of 0.12789. Iteration 1 RMS(Cart)= 0.02014138 RMS(Int)= 0.00014609 Iteration 2 RMS(Cart)= 0.00016052 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.24D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56651 0.01692 -0.01638 0.02764 0.01126 2.57777 R2 2.53495 0.03610 0.01694 0.02039 0.03733 2.57228 A1 2.92468 -0.02415 -0.00013 -0.02188 -0.02200 2.90268 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.036101 0.000450 NO RMS Force 0.023305 0.000300 NO Maximum Displacement 0.023987 0.001800 NO RMS Displacement 0.020136 0.001200 NO Predicted change in Energy=-1.032216D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.234707 -0.339740 0.000000 2 8 0 -1.129280 -0.322524 0.000000 3 8 0 1.561196 -0.034331 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.364096 0.000000 3 O 1.361193 2.705867 0.000000 Stoichiometry O2S Framework group CS[SG(O2S)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.081200 0.000000 2 8 0 1.352879 -0.093381 0.000000 3 8 0 -1.352879 -0.069018 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1198.4609802 8.6308214 8.5691102 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 54.5045121216 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 17 RedAO= T EigKep= 1.41D+00 NBF= 12 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 12 5 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\SO2 opt+freq PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999711 0.000000 0.000000 -0.024051 Ang= -2.76 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872476. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 13 J= 5 Cut=1.00D-07 Err=8.89D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.964135747848E-01 A.U. after 12 cycles NFock= 11 Conv=0.80D-08 -V/T= 0.9876 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 -0.002276898 -0.008447665 0.000000000 2 8 -0.020412424 0.001719998 0.000000000 3 8 0.022689322 0.006727667 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.022689322 RMS 0.010833280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018785119 RMS 0.014305626 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.63D-03 DEPred=-1.03D-03 R= 1.58D+00 TightC=F SS= 1.41D+00 RLast= 4.48D-02 DXNew= 8.7498D-01 1.3431D-01 Trust test= 1.58D+00 RLast= 4.48D-02 DXMaxT set to 5.20D-01 The second derivative matrix: R1 R2 A1 A2 R1 0.77876 R2 -0.14055 0.40507 A1 0.10005 -0.17169 0.17941 A2 0.00000 0.00000 0.00000 0.07392 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07392 0.41140 0.74319 RFO step: Lambda=-3.55072062D-04 EMin= 7.39211330D-02 Quartic linear search produced a step of 1.67438. Iteration 1 RMS(Cart)= 0.03861529 RMS(Int)= 0.00056683 Iteration 2 RMS(Cart)= 0.00064283 RMS(Int)= 0.00000023 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 4.52D-16 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57777 0.01560 0.01885 0.02101 0.03986 2.61763 R2 2.57228 0.01879 0.06250 -0.00542 0.05708 2.62936 A1 2.90268 -0.01492 -0.03684 -0.00676 -0.04361 2.85907 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.018785 0.000450 NO RMS Force 0.014306 0.000300 NO Maximum Displacement 0.042035 0.001800 NO RMS Displacement 0.038616 0.001200 NO Predicted change in Energy=-9.615257D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.234026 -0.361984 0.000000 2 8 0 -1.150330 -0.313888 0.000000 3 8 0 1.582927 -0.020722 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.385191 0.000000 3 O 1.391400 2.748934 0.000000 Stoichiometry O2S Framework group CS[SG(O2S)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.097742 0.000000 2 8 0 1.374290 -0.075694 0.000000 3 8 0 -1.374290 -0.119791 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 827.2617032 8.3624896 8.2788022 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 54.1699275016 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 17 RedAO= T EigKep= 1.41D+00 NBF= 12 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 12 5 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\SO2 opt+freq PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999923 0.000000 0.000000 -0.012417 Ang= -1.42 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872476. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 13 J= 9 Cut=1.00D-07 Err=4.69D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.974694193480E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9873 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 0.006582494 -0.003624753 0.000000000 2 8 0.001424357 0.002763501 0.000000000 3 8 -0.008006850 0.000861252 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.008006850 RMS 0.003814959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004233954 RMS 0.002381793 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 1 2 3 4 5 DE= -1.06D-03 DEPred=-9.62D-04 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 8.22D-02 DXNew= 8.7498D-01 2.4645D-01 Trust test= 1.10D+00 RLast= 8.22D-02 DXMaxT set to 5.20D-01 The second derivative matrix: R1 R2 A1 A2 R1 0.51565 R2 -0.13126 0.39170 A1 -0.01253 -0.13513 0.17441 A2 0.00000 0.00000 0.00000 0.07392 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07392 0.37540 0.58555 RFO step: Lambda=-2.62293652D-05 EMin= 7.39211330D-02 Quartic linear search produced a step of -0.08198. Iteration 1 RMS(Cart)= 0.00334132 RMS(Int)= 0.00000247 Iteration 2 RMS(Cart)= 0.00000267 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.01D-16 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61763 0.00199 -0.00327 0.00548 0.00221 2.61984 R2 2.62936 -0.00423 -0.00468 -0.00383 -0.00851 2.62085 A1 2.85907 0.00090 0.00357 -0.00066 0.00291 2.86199 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.004234 0.000450 NO RMS Force 0.002382 0.000300 NO Maximum Displacement 0.004176 0.001800 NO RMS Displacement 0.003342 0.001200 NO Predicted change in Energy=-2.113104D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.235754 -0.360301 0.000000 2 8 0 -1.149848 -0.314452 0.000000 3 8 0 1.580717 -0.021842 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.386361 0.000000 3 O 1.386896 2.746199 0.000000 Stoichiometry O2S Framework group CS[SG(O2S)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.096613 0.000000 2 8 0 1.373098 -0.094694 0.000000 3 8 0 -1.373098 -0.098532 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 846.5044777 8.3791767 8.2970479 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 54.1912423454 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 17 RedAO= T EigKep= 1.41D+00 NBF= 12 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 12 5 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\SO2 opt+freq PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.000000 0.000000 0.007250 Ang= 0.83 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872476. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 13 J= 12 Cut=1.00D-07 Err=2.97D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.974893891730E-01 A.U. after 12 cycles NFock= 11 Conv=0.19D-08 -V/T= 0.9873 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 0.001019664 -0.004505919 0.000000000 2 8 0.002641542 0.002628888 0.000000000 3 8 -0.003661206 0.001877031 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.004505919 RMS 0.002407384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000303327 RMS 0.000192588 Search for a local minimum. Step number 6 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -2.00D-05 DEPred=-2.11D-05 R= 9.45D-01 TightC=F SS= 1.41D+00 RLast= 9.26D-03 DXNew= 8.7498D-01 2.7794D-02 Trust test= 9.45D-01 RLast= 9.26D-03 DXMaxT set to 5.20D-01 The second derivative matrix: R1 R2 A1 A2 R1 0.44184 R2 -0.10944 0.41520 A1 -0.07686 -0.07617 0.15477 A2 0.00000 0.00000 0.00000 0.07392 ITU= 1 1 1 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.07392 0.37106 0.53879 RFO step: Lambda=-7.44374601D-08 EMin= 7.39211330D-02 Quartic linear search produced a step of 0.11278. Iteration 1 RMS(Cart)= 0.00031805 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.66D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61984 0.00030 0.00025 0.00036 0.00061 2.62046 R2 2.62085 -0.00024 -0.00096 0.00011 -0.00085 2.62000 A1 2.86199 -0.00003 0.00033 -0.00019 0.00014 2.86212 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000303 0.000450 YES RMS Force 0.000193 0.000300 YES Maximum Displacement 0.000473 0.001800 YES RMS Displacement 0.000318 0.001200 YES Predicted change in Energy=-8.851670D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3864 -DE/DX = 0.0003 ! ! R2 R(1,3) 1.3869 -DE/DX = -0.0002 ! ! A1 L(2,1,3,-3,-1) 163.9797 -DE/DX = 0.0 ! ! A2 L(2,1,3,-2,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.235754 -0.360301 0.000000 2 8 0 -1.149848 -0.314452 0.000000 3 8 0 1.580717 -0.021842 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.386361 0.000000 3 O 1.386896 2.746199 0.000000 Stoichiometry O2S Framework group CS[SG(O2S)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.096613 0.000000 2 8 0 1.373098 -0.094694 0.000000 3 8 0 -1.373098 -0.098532 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 846.5044777 8.3791767 8.2970479 ********************************************************************** 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 -- -1.17664 -1.14618 -0.73591 -0.56659 -0.56379 Alpha occ. eigenvalues -- -0.53560 -0.44257 -0.44256 -0.34940 Alpha virt. eigenvalues -- -0.01044 -0.00573 0.14742 0.35099 0.35338 Alpha virt. eigenvalues -- 0.35367 0.37964 0.38418 Condensed to atoms (all electrons): 1 2 3 1 S 4.946521 0.000000 0.000000 2 O 0.000000 6.526580 0.000000 3 O 0.000000 0.000000 6.526899 Mulliken charges: 1 1 S 1.053479 2 O -0.526580 3 O -0.526899 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.053479 2 O -0.526580 3 O -0.526899 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0022 Y= 0.6561 Z= 0.0000 Tot= 0.6561 N-N= 5.419124234544D+01 E-N=-8.896685272893D+01 KE=-7.692143426117D+00 Symmetry A' KE=-6.571192202291D+00 Symmetry A" KE=-1.120951223826D+00 1|1| IMPERIAL COLLEGE-CHWS-261|FOpt|RPM6|ZDO|O2S1|SJ1815|15-Dec-2017|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|S,0.235754128,-0.3603006637,0.|O,-1.1498482702,-0.31445 15882,0.|O,1.5807170322,-0.0218421581,0.||Version=EM64W-G09RevD.01|Sta te=1-A'|HF=-0.0974894|RMSD=1.917e-009|RMSF=2.407e-003|Dipole=0.0262883 ,-0.2567774,0.|PG=CS [SG(O2S1)]||@ GOD DOES NOT PLAY WITH DICE. -- A. EINSTEIN Job cpu time: 0 days 0 hours 1 minutes 30.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 12:21:45 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Exercise 3 TS comp\SO2 opt+freq PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. S,0,0.235754128,-0.3603006637,0. O,0,-1.1498482702,-0.3144515882,0. O,0,1.5807170322,-0.0218421581,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3864 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3869 calculate D2E/DX2 analytically ! ! A1 L(2,1,3,-3,-1) 163.9797 calculate D2E/DX2 analytically ! ! A2 L(2,1,3,-2,-2) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.235754 -0.360301 0.000000 2 8 0 -1.149848 -0.314452 0.000000 3 8 0 1.580717 -0.021842 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.386361 0.000000 3 O 1.386896 2.746199 0.000000 Stoichiometry O2S Framework group CS[SG(O2S)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.096613 0.000000 2 8 0 1.373098 -0.094694 0.000000 3 8 0 -1.373098 -0.098532 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 846.5044777 8.3791767 8.2970479 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 54.1912423454 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 17 RedAO= T EigKep= 1.41D+00 NBF= 12 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 12 5 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\SO2 opt+freq PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872476. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.974893891729E-01 A.U. after 2 cycles NFock= 1 Conv=0.29D-09 -V/T= 0.9873 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=6.59D-01 Max=3.45D+00 NDo= 12 AX will form 12 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 12 RMS=1.64D-01 Max=1.06D+00 NDo= 12 LinEq1: Iter= 2 NonCon= 12 RMS=1.93D-02 Max=1.32D-01 NDo= 12 LinEq1: Iter= 3 NonCon= 12 RMS=3.00D-03 Max=1.48D-02 NDo= 12 LinEq1: Iter= 4 NonCon= 12 RMS=3.15D-04 Max=1.61D-03 NDo= 12 LinEq1: Iter= 5 NonCon= 12 RMS=4.22D-05 Max=1.96D-04 NDo= 12 LinEq1: Iter= 6 NonCon= 12 RMS=1.89D-05 Max=6.88D-05 NDo= 12 LinEq1: Iter= 7 NonCon= 12 RMS=2.31D-06 Max=9.58D-06 NDo= 12 LinEq1: Iter= 8 NonCon= 8 RMS=3.70D-07 Max=1.67D-06 NDo= 12 LinEq1: Iter= 9 NonCon= 7 RMS=4.12D-08 Max=1.76D-07 NDo= 12 LinEq1: Iter= 10 NonCon= 0 RMS=6.66D-09 Max=2.81D-08 NDo= 12 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 20.65 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 -- -1.17664 -1.14618 -0.73591 -0.56659 -0.56379 Alpha occ. eigenvalues -- -0.53560 -0.44257 -0.44256 -0.34940 Alpha virt. eigenvalues -- -0.01044 -0.00573 0.14742 0.35099 0.35338 Alpha virt. eigenvalues -- 0.35367 0.37964 0.38418 Condensed to atoms (all electrons): 1 2 3 1 S 4.946521 0.000000 0.000000 2 O 0.000000 6.526580 0.000000 3 O 0.000000 0.000000 6.526899 Mulliken charges: 1 1 S 1.053479 2 O -0.526580 3 O -0.526899 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.053479 2 O -0.526580 3 O -0.526899 APT charges: 1 1 S 1.155286 2 O -0.577403 3 O -0.577884 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.155286 2 O -0.577403 3 O -0.577884 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0022 Y= 0.6561 Z= 0.0000 Tot= 0.6561 N-N= 5.419124234544D+01 E-N=-8.896685272763D+01 KE=-7.692143426076D+00 Symmetry A' KE=-6.571192201979D+00 Symmetry A" KE=-1.120951224097D+00 Exact polarizability: 47.644 0.063 6.807 0.000 0.000 7.485 Approx polarizability: 58.263 0.077 5.841 0.000 0.000 6.201 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 --- -144.1208 -111.0549 -0.0006 0.0004 0.0007 42.4078 Low frequencies --- 44.9798 959.8224 1321.3354 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 3.9581206 76.2011630 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 -- -111.0366 959.8224 1321.3343 Red. masses -- 21.1979 16.0669 21.2551 Frc consts -- 0.1540 8.7210 21.8645 IR Inten -- 34.8893 1.6112 256.7875 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.57 0.00 0.00 0.07 0.00 0.57 0.00 0.00 2 8 -0.11 -0.57 0.00 0.70 -0.07 0.00 -0.57 0.08 0.00 3 8 0.11 -0.57 0.00 -0.70 -0.07 0.00 -0.57 -0.08 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 8 and mass 15.99491 Molecular mass: 63.96190 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2.13199 215.38407 217.51606 X 1.00000 -0.00141 0.00000 Y 0.00141 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 40.62576 0.40214 0.39820 Rotational constants (GHZ): 846.50448 8.37918 8.29705 1 imaginary frequencies ignored. Zero-point vibrational energy 13644.3 (Joules/Mol) 3.26108 (Kcal/Mol) Vibrational temperatures: 1380.97 1901.10 (Kelvin) Zero-point correction= 0.005197 (Hartree/Particle) Thermal correction to Energy= 0.008083 Thermal correction to Enthalpy= 0.009027 Thermal correction to Gibbs Free Energy= -0.018418 Sum of electronic and zero-point Energies= -0.092293 Sum of electronic and thermal Energies= -0.089407 Sum of electronic and thermal Enthalpies= -0.088463 Sum of electronic and thermal Free Energies= -0.115907 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 5.072 6.523 57.762 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.386 Rotational 0.889 2.981 19.241 Vibrational 3.295 0.561 0.135 Q Log10(Q) Ln(Q) Total Bot 0.296166D+09 8.471535 19.506430 Total V=0 0.727643D+11 10.861918 25.010491 Vib (Bot) 0.411724D-02 -2.385394 -5.492573 Vib (V=0) 0.101155D+01 0.004989 0.011488 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.201065D+08 7.303337 16.816555 Rotational 0.357760D+04 3.553592 8.182447 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001019664 -0.004505920 0.000000000 2 8 0.002641542 0.002628888 0.000000000 3 8 -0.003661206 0.001877032 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.004505920 RMS 0.002407385 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000303328 RMS 0.000192588 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 A2 R1 0.40861 R2 -0.12518 0.40782 A1 -0.11426 -0.11395 0.09201 A2 0.00000 0.00000 0.00000 -0.02086 ITU= 0 Eigenvalues --- -0.02086 0.37504 0.53340 Eigenvalue 1 is -2.09D-02 should be greater than 0.000000 Eigenvector: A2 R1 R2 A1 1 1.00000 0.00000 0.00000 0.00000 Angle between quadratic step and forces= 3.32 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00021871 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.88D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61984 0.00030 0.00000 0.00059 0.00059 2.62044 R2 2.62085 -0.00024 0.00000 -0.00042 -0.00042 2.62044 A1 2.86199 -0.00003 0.00000 -0.00007 -0.00007 2.86191 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000303 0.000450 YES RMS Force 0.000193 0.000300 YES Maximum Displacement 0.000344 0.001800 YES RMS Displacement 0.000219 0.001200 YES Predicted change in Energy=-1.402193D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3864 -DE/DX = 0.0003 ! ! R2 R(1,3) 1.3869 -DE/DX = -0.0002 ! ! A1 L(2,1,3,-3,-1) 163.9797 -DE/DX = 0.0 ! ! A2 L(2,1,3,-2,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-261|Freq|RPM6|ZDO|O2S1|SJ1815|15-Dec-2017|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|S,0.235754128,-0.3603006637,0.|O,-1.1498482702,-0. 3144515882,0.|O,1.5807170322,-0.0218421581,0.||Version=EM64W-G09RevD.0 1|State=1-A'|HF=-0.0974894|RMSD=2.911e-010|RMSF=2.407e-003|ZeroPoint=0 .0051969|Thermal=0.0080827|Dipole=0.0262883,-0.2567774,0.|DipoleDeriv= 2.0310729,0.1365947,0.,0.1353717,0.7861146,0.,0.,0.,0.6486719,-1.03210 46,-0.0278186,0.,0.0491561,-0.3759168,0.,0.,0.,-0.3241869,-0.9989688,- 0.1087759,0.,-0.1845279,-0.410198,0.,0.,0.,-0.3244839|Polar=47.1789122 ,4.3323387,7.2718647,0.,0.,7.485178|HyperPolar=10.3067599,-32.1079117, -6.728583,-3.6227107,0.,0.,0.,-0.0630122,0.5745677,0.|PG=CS [SG(O2S1)] |NImag=1||1.03409768,0.11036764,0.01447799,0.,0.,-0.01256747,-0.531077 73,-0.00368130,0.,0.54327780,0.01777820,0.00635209,0.,-0.00630614,-0.0 0108896,0.,0.,0.00638788,0.,0.,-0.00263448,-0.50301992,-0.10668631,0., -0.01220008,-0.01147205,0.,0.51521999,-0.12814583,-0.02083013,0.,0.009 98744,-0.00526311,0.,0.11815836,0.02609326,0.,0.,0.00617971,0.,0.,-0.0 0375346,0.,0.,-0.00242630||-0.00101966,0.00450592,0.,-0.00264154,-0.00 262889,0.,0.00366121,-0.00187703,0.|||@ GOD DOES NOT PLAY WITH DICE. -- A. EINSTEIN Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 12:21:58 2017.