Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6728. 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 22-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp16 15_ex3_so2.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -3.24097 0.8011 -0.04243 O -4.71057 0.8011 -0.04243 O -2.32966 1.95328 -0.59274 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) 1.5687 estimate D2E/DX2 ! ! A1 A(2,1,3) 125.5163 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 -3.240974 0.801105 -0.042427 2 8 0 -4.710574 0.801105 -0.042427 3 8 0 -2.329656 1.953280 -0.592740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.469600 0.000000 3 O 1.568711 2.701689 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 0.348392 0.000000 2 8 0 1.346517 -0.240349 0.000000 3 8 0 -1.346517 -0.456435 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 65.5801138 8.6490612 7.6412868 Standard basis: VSTO-6G (5D, 7F) There are 13 symmetry adapted cartesian basis functions of A' symmetry. There are 5 symmetry adapted cartesian basis functions of A" symmetry. There are 12 symmetry adapted basis functions of A' symmetry. There are 5 symmetry adapted basis functions of A" symmetry. 17 basis functions, 108 primitive gaussians, 18 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 53.0801834622 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= 9 Cut=1.00D-07 Err=5.66D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.775612253577E-01 A.U. after 15 cycles NFock= 14 Conv=0.81D-08 -V/T= 0.9895 ********************************************************************** 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 -- -1.15510 -1.04613 -0.77179 -0.56865 -0.54106 Alpha occ. eigenvalues -- -0.52286 -0.42885 -0.42809 -0.38307 Alpha virt. eigenvalues -- -0.05815 -0.00688 0.05422 0.20129 0.22062 Alpha virt. eigenvalues -- 0.22410 0.22663 0.26050 Condensed to atoms (all electrons): 1 2 3 1 S 4.836349 0.000000 0.000000 2 O 0.000000 6.559144 0.000000 3 O 0.000000 0.000000 6.604507 Mulliken charges: 1 1 S 1.163651 2 O -0.559144 3 O -0.604507 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.163651 2 O -0.559144 3 O -0.604507 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2987 Y= 3.1991 Z= 0.0000 Tot= 3.2131 N-N= 5.308018346215D+01 E-N=-8.727096266417D+01 KE=-7.353329066740D+00 Symmetry A' KE=-6.325611731388D+00 Symmetry A" KE=-1.027717335352D+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 0.015558872 0.083856921 -0.040052566 2 8 0.050151513 -0.000298395 0.000142523 3 8 -0.065710385 -0.083558526 0.039910044 ------------------------------------------------------------------- Cartesian Forces: Max 0.083856921 RMS 0.051946818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.113545575 RMS 0.071667322 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.87694 R2 0.00000 0.57778 A1 0.00000 0.00000 0.25000 ITU= 0 Eigenvalues --- 0.25000 0.57778 0.87694 RFO step: Lambda=-2.42108116D-02 EMin= 2.50000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.09756926 RMS(Int)= 0.00012407 Iteration 2 RMS(Cart)= 0.00012815 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.84D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77714 -0.05015 0.00000 -0.05565 -0.05565 2.72149 R2 2.96443 -0.11355 0.00000 -0.18862 -0.18862 2.77582 A1 2.19067 0.00092 0.00000 0.00335 0.00335 2.19402 Item Value Threshold Converged? Maximum Force 0.113546 0.000450 NO RMS Force 0.071667 0.000300 NO Maximum Displacement 0.099992 0.001800 NO RMS Displacement 0.097564 0.001200 NO Predicted change in Energy=-1.257370D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.229271 0.827975 -0.055261 2 8 0 -4.669364 0.816428 -0.049745 3 8 0 -2.382570 1.911088 -0.572588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.440150 0.000000 3 O 1.468899 2.588643 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 0.331881 0.000000 2 8 0 1.293938 -0.300381 0.000000 3 8 0 -1.293938 -0.363380 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 71.7840020 9.4293543 8.3345501 Standard basis: VSTO-6G (5D, 7F) There are 13 symmetry adapted cartesian basis functions of A' symmetry. There are 5 symmetry adapted cartesian basis functions of A" symmetry. There are 12 symmetry adapted basis functions of A' symmetry. There are 5 symmetry adapted basis functions of A" symmetry. 17 basis functions, 108 primitive gaussians, 18 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 53.8647734824 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: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_so2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999697 0.000000 0.000000 0.024608 Ang= 2.82 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=5.13D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.952217897105E-01 A.U. after 14 cycles NFock= 13 Conv=0.37D-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 0.000814426 0.040730374 -0.019454041 2 8 0.022531537 -0.003909388 0.001867240 3 8 -0.023345963 -0.036820985 0.017586801 ------------------------------------------------------------------- Cartesian Forces: Max 0.040730374 RMS 0.023032926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046801363 RMS 0.030813513 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= -1.77D-02 DEPred=-1.26D-02 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 1.97D-01 DXNew= 5.0454D-01 5.9005D-01 Trust test= 1.40D+00 RLast= 1.97D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.82890 R2 -0.09750 0.38366 A1 0.02417 0.05800 0.25922 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.23033 0.39189 0.84955 RFO step: Lambda=-1.33956306D-03 EMin= 2.30333494D-01 Quartic linear search produced a step of 0.53337. Iteration 1 RMS(Cart)= 0.06338163 RMS(Int)= 0.00197721 Iteration 2 RMS(Cart)= 0.00244043 RMS(Int)= 0.00000127 Iteration 3 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.79D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72149 -0.02249 -0.02968 -0.00799 -0.03767 2.68382 R2 2.77582 -0.04680 -0.10060 -0.00906 -0.10967 2.66615 A1 2.19402 0.01234 0.00179 0.07260 0.07439 2.26841 Item Value Threshold Converged? Maximum Force 0.046801 0.000450 NO RMS Force 0.030814 0.000300 NO Maximum Displacement 0.075851 0.001800 NO RMS Displacement 0.063299 0.001200 NO Predicted change in Energy=-4.228644D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.237883 0.868113 -0.074432 2 8 0 -4.656306 0.803734 -0.043682 3 8 0 -2.387016 1.883643 -0.559479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.420216 0.000000 3 O 1.410867 2.565526 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 0.299290 0.000000 2 8 0 1.282716 -0.310346 0.000000 3 8 0 -1.282716 -0.288235 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 88.2159612 9.6008212 8.6584904 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 54.2725815307 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: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_so2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999892 0.000000 0.000000 0.014718 Ang= 1.69 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=4.72D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.991762207830E-01 A.U. after 14 cycles NFock= 13 Conv=0.33D-08 -V/T= 0.9870 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.011900270 0.004206988 -0.002009383 2 8 0.006533519 -0.003793721 0.001811994 3 8 0.005366750 -0.000413267 0.000197388 ------------------------------------------------------------------- Cartesian Forces: Max 0.011900270 RMS 0.005299131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012150060 RMS 0.008077448 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -3.95D-03 DEPred=-4.23D-03 R= 9.35D-01 TightC=F SS= 1.41D+00 RLast= 1.38D-01 DXNew= 8.4853D-01 4.1329D-01 Trust test= 9.35D-01 RLast= 1.38D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.80597 R2 -0.08722 0.58297 A1 0.06206 0.14751 0.25138 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.18239 0.62167 0.83626 RFO step: Lambda=-6.21972711D-04 EMin= 1.82385615D-01 Quartic linear search produced a step of 0.12331. Iteration 1 RMS(Cart)= 0.03868531 RMS(Int)= 0.00088348 Iteration 2 RMS(Cart)= 0.00090502 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.83D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68382 -0.00631 -0.00465 -0.00848 -0.01312 2.67070 R2 2.66615 0.00287 -0.01352 0.00298 -0.01054 2.65561 A1 2.26841 0.01215 0.00917 0.04725 0.05642 2.32483 Item Value Threshold Converged? Maximum Force 0.012150 0.000450 NO RMS Force 0.008077 0.000300 NO Maximum Displacement 0.038709 0.001800 NO RMS Displacement 0.038348 0.001200 NO Predicted change in Energy=-3.819635D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.250441 0.888598 -0.084216 2 8 0 -4.659395 0.788964 -0.036628 3 8 0 -2.371369 1.877929 -0.556750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.413273 0.000000 3 O 1.405288 2.586781 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 0.279834 0.000000 2 8 0 1.293351 -0.289889 0.000000 3 8 0 -1.293351 -0.269780 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 100.9073329 9.4437261 8.6355421 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 54.2878509192 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: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_so2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000384 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= 6 Cut=1.00D-07 Err=3.98D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.997475592573E-01 A.U. after 12 cycles NFock= 11 Conv=0.68D-08 -V/T= 0.9869 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.008493458 0.000336813 -0.000160872 2 8 0.003002200 -0.002373066 0.001133447 3 8 0.005491258 0.002036253 -0.000972575 ------------------------------------------------------------------- Cartesian Forces: Max 0.008493458 RMS 0.003703657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007628515 RMS 0.005566537 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= -5.71D-04 DEPred=-3.82D-04 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 5.89D-02 DXNew= 8.4853D-01 1.7664D-01 Trust test= 1.50D+00 RLast= 5.89D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.79257 R2 -0.02590 0.63511 A1 0.11696 0.07146 0.12068 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.09063 0.64430 0.81343 RFO step: Lambda=-1.27947692D-04 EMin= 9.06336305D-02 Quartic linear search produced a step of 1.52310. Iteration 1 RMS(Cart)= 0.06500157 RMS(Int)= 0.00241784 Iteration 2 RMS(Cart)= 0.00239238 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.91D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67070 -0.00279 -0.01998 0.00208 -0.01790 2.65279 R2 2.65561 0.00520 -0.01606 0.01253 -0.00353 2.65208 A1 2.32483 0.00763 0.08594 0.00805 0.09399 2.41883 Item Value Threshold Converged? Maximum Force 0.007629 0.000450 NO RMS Force 0.005567 0.000300 NO Maximum Displacement 0.061629 0.001800 NO RMS Displacement 0.064120 0.001200 NO Predicted change in Energy=-3.066729D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.272488 0.921210 -0.099793 2 8 0 -4.665436 0.764024 -0.024716 3 8 0 -2.343281 1.870256 -0.553085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.403799 0.000000 3 O 1.403420 2.625896 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 0.248136 0.000000 2 8 0 1.312948 -0.248672 0.000000 3 8 0 -1.312948 -0.247600 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 128.3264186 9.1645302 8.5536637 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 54.2621702738 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: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_so2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000000 0.000000 -0.003404 Ang= -0.39 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=7.21D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100131804005 A.U. after 13 cycles NFock= 12 Conv=0.54D-08 -V/T= 0.9869 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000161549 -0.000415122 0.000198275 2 8 -0.001083948 -0.000416283 0.000198829 3 8 0.001245496 0.000831405 -0.000397104 ------------------------------------------------------------------- Cartesian Forces: Max 0.001245496 RMS 0.000668804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001515135 RMS 0.001199206 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 2 3 4 5 DE= -3.84D-04 DEPred=-3.07D-04 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 9.57D-02 DXNew= 8.4853D-01 2.8724D-01 Trust test= 1.25D+00 RLast= 9.57D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.80524 R2 -0.04019 0.53922 A1 0.11018 0.05175 0.09497 ITU= 1 1 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.07126 0.54260 0.82557 RFO step: Lambda=-5.58068806D-06 EMin= 7.12622765D-02 Quartic linear search produced a step of 0.09446. Iteration 1 RMS(Cart)= 0.00650422 RMS(Int)= 0.00002083 Iteration 2 RMS(Cart)= 0.00001848 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.84D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65279 0.00113 -0.00169 0.00197 0.00028 2.65308 R2 2.65208 0.00152 -0.00033 0.00232 0.00198 2.65406 A1 2.41883 0.00086 0.00888 -0.00012 0.00876 2.42759 Item Value Threshold Converged? Maximum Force 0.001515 0.000450 NO RMS Force 0.001199 0.000300 NO Maximum Displacement 0.006386 0.001800 NO RMS Displacement 0.006500 0.001200 NO Predicted change in Energy=-4.951053D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.274485 0.924033 -0.101141 2 8 0 -4.666819 0.761420 -0.023472 3 8 0 -2.339901 1.870038 -0.552981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.403948 0.000000 3 O 1.404469 2.631341 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 0.245362 0.000000 2 8 0 1.315671 -0.244617 0.000000 3 8 0 -1.315671 -0.246108 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 131.2441465 9.1266385 8.5332420 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 54.2454946249 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: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_so2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000455 Ang= -0.05 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=8.01D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100137563326 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 16 0.000461561 0.000159283 -0.000076078 2 8 -0.000427871 -0.000080179 0.000038296 3 8 -0.000033690 -0.000079104 0.000037782 ------------------------------------------------------------------- Cartesian Forces: Max 0.000461561 RMS 0.000222108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000435737 RMS 0.000261625 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 3 4 5 6 DE= -5.76D-06 DEPred=-4.95D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 8.99D-03 DXNew= 8.4853D-01 2.6963D-02 Trust test= 1.16D+00 RLast= 8.99D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.75605 R2 -0.07429 0.59731 A1 0.07209 0.05020 0.07415 ITU= 1 1 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.06034 0.57835 0.78881 RFO step: Lambda=-2.45571033D-07 EMin= 6.03414946D-02 Quartic linear search produced a step of 0.07205. Iteration 1 RMS(Cart)= 0.00066044 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.09D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65308 0.00044 0.00002 0.00046 0.00048 2.65356 R2 2.65406 -0.00009 0.00014 -0.00030 -0.00016 2.65390 A1 2.42759 0.00009 0.00063 0.00021 0.00084 2.42843 Item Value Threshold Converged? Maximum Force 0.000436 0.000450 YES RMS Force 0.000262 0.000300 YES Maximum Displacement 0.000617 0.001800 YES RMS Displacement 0.000660 0.001200 YES Predicted change in Energy=-1.482713D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4039 -DE/DX = 0.0004 ! ! R2 R(1,3) 1.4045 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 139.0905 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.274485 0.924033 -0.101141 2 8 0 -4.666819 0.761420 -0.023472 3 8 0 -2.339901 1.870038 -0.552981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.403948 0.000000 3 O 1.404469 2.631341 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 0.245362 0.000000 2 8 0 1.315671 -0.244617 0.000000 3 8 0 -1.315671 -0.246108 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 131.2441465 9.1266385 8.5332420 ********************************************************************** 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 -- -1.19694 -1.12969 -0.74428 -0.56860 -0.55396 Alpha occ. eigenvalues -- -0.54777 -0.44875 -0.44789 -0.36035 Alpha virt. eigenvalues -- -0.02176 0.00747 0.10691 0.30008 0.30763 Alpha virt. eigenvalues -- 0.31068 0.32309 0.34856 Condensed to atoms (all electrons): 1 2 3 1 S 4.870308 0.000000 0.000000 2 O 0.000000 6.564710 0.000000 3 O 0.000000 0.000000 6.564982 Mulliken charges: 1 1 S 1.129692 2 O -0.564710 3 O -0.564982 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.129692 2 O -0.564710 3 O -0.564982 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0017 Y= 1.9737 Z= 0.0000 Tot= 1.9737 N-N= 5.424549462485D+01 E-N=-8.904911795390D+01 KE=-7.645678282950D+00 Symmetry A' KE=-6.539674208806D+00 Symmetry A" KE=-1.106004074145D+00 1|1| IMPERIAL COLLEGE-CHWS-294|FOpt|RPM6|ZDO|O2S1|FP1615|22-Feb-2018|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|S,-3.2744849139,0.9240325914,-0.1011405828|O,-4.6668187 256,0.7614202298,-0.0234720693|O,-2.3399010505,1.8700375589,-0.5529807 679||Version=EM64W-G09RevD.01|State=1-A'|HF=-0.1001376|RMSD=2.506e-009 |RMSF=2.221e-004|Dipole=0.3615935,-0.6200971,0.2961769|PG=CS [SG(O2S1) ]||@ THERE'S SMALL CHOICE IN A BOWL OF ROTTEN APPLES. SHAKESPEARE Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 19:34:54 2018. 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: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_so2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. S,0,-3.2744849139,0.9240325914,-0.1011405828 O,0,-4.6668187256,0.7614202298,-0.0234720693 O,0,-2.3399010505,1.8700375589,-0.5529807679 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4039 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4045 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 139.0905 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 -3.274485 0.924033 -0.101141 2 8 0 -4.666819 0.761420 -0.023472 3 8 0 -2.339901 1.870038 -0.552981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.403948 0.000000 3 O 1.404469 2.631341 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 0.245362 0.000000 2 8 0 1.315671 -0.244617 0.000000 3 8 0 -1.315671 -0.246108 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 131.2441465 9.1266385 8.5332420 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 54.2454946249 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: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_so2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.100137563327 A.U. after 2 cycles NFock= 1 Conv=0.36D-09 -V/T= 0.9869 Range of M.O.s used for correlation: 1 17 NBasis= 17 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 17 NOA= 9 NOB= 9 NVA= 8 NVB= 8 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 4 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1855080. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 12. LinEq1: Iter= 0 NonCon= 12 RMS=6.12D-01 Max=3.26D+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=6.33D-05 Max=2.95D-04 NDo= 12 LinEq1: Iter= 6 NonCon= 12 RMS=6.28D-06 Max=2.30D-05 NDo= 12 LinEq1: Iter= 7 NonCon= 12 RMS=1.86D-06 Max=7.99D-06 NDo= 12 LinEq1: Iter= 8 NonCon= 8 RMS=4.36D-07 Max=1.59D-06 NDo= 12 LinEq1: Iter= 9 NonCon= 7 RMS=7.15D-08 Max=2.82D-07 NDo= 12 LinEq1: Iter= 10 NonCon= 0 RMS=6.35D-09 Max=2.65D-08 NDo= 12 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 20.68 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 -- -1.19694 -1.12969 -0.74428 -0.56860 -0.55396 Alpha occ. eigenvalues -- -0.54777 -0.44875 -0.44789 -0.36035 Alpha virt. eigenvalues -- -0.02176 0.00747 0.10691 0.30008 0.30763 Alpha virt. eigenvalues -- 0.31068 0.32309 0.34856 Condensed to atoms (all electrons): 1 2 3 1 S 4.870308 0.000000 0.000000 2 O 0.000000 6.564710 0.000000 3 O 0.000000 0.000000 6.564982 Mulliken charges: 1 1 S 1.129692 2 O -0.564710 3 O -0.564982 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.129692 2 O -0.564710 3 O -0.564982 APT charges: 1 1 S 1.263955 2 O -0.631761 3 O -0.632192 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.263955 2 O -0.631761 3 O -0.632192 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0017 Y= 1.9737 Z= 0.0000 Tot= 1.9737 N-N= 5.424549462485D+01 E-N=-8.904911795477D+01 KE=-7.645678282622D+00 Symmetry A' KE=-6.539674208489D+00 Symmetry A" KE=-1.106004074133D+00 Exact polarizability: 44.144 0.025 10.199 0.000 0.000 7.693 Approx polarizability: 50.637 0.029 8.658 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 --- -18.4812 -10.7910 -0.0016 -0.0012 0.0006 10.9390 Low frequencies --- 224.4123 993.1641 1284.5792 Diagonal vibrational polarizability: 3.4186928 34.1962653 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 -- 224.4100 993.1641 1284.5792 Red. masses -- 20.3564 16.5867 20.8724 Frc consts -- 0.6040 9.6394 20.2929 IR Inten -- 63.1755 16.0050 209.6258 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.52 0.00 0.00 0.19 0.00 0.55 0.00 0.00 2 8 -0.30 -0.52 0.00 0.67 -0.19 0.00 -0.55 0.21 0.00 3 8 0.30 -0.52 0.00 -0.67 -0.19 0.00 -0.55 -0.21 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 8 and mass 15.99491 Molecular mass: 63.96190 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 13.75102 197.74435 211.49537 X 1.00000 -0.00061 0.00000 Y 0.00061 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 6.29872 0.43801 0.40953 Rotational constants (GHZ): 131.24415 9.12664 8.53324 Zero-point vibrational energy 14966.2 (Joules/Mol) 3.57701 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 322.88 1428.94 1848.22 (Kelvin) Zero-point correction= 0.005700 (Hartree/Particle) Thermal correction to Energy= 0.009106 Thermal correction to Enthalpy= 0.010050 Thermal correction to Gibbs Free Energy= -0.019130 Sum of electronic and zero-point Energies= -0.094437 Sum of electronic and thermal Energies= -0.091031 Sum of electronic and thermal Enthalpies= -0.090087 Sum of electronic and thermal Free Energies= -0.119267 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 5.714 8.306 61.415 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.386 Rotational 0.889 2.981 20.980 Vibrational 3.937 2.344 2.049 Vibration 1 0.649 1.804 1.923 Q Log10(Q) Ln(Q) Total Bot 0.629691D+09 8.799128 20.260740 Total V=0 0.263687D+12 11.421089 26.298030 Vib (Bot) 0.364816D-02 -2.437926 -5.613532 Vib (Bot) 1 0.879796D+00 -0.055618 -0.128065 Vib (V=0) 0.152769D+01 0.184036 0.423758 Vib (V=0) 1 0.151195D+01 0.179537 0.413400 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.201065D+08 7.303337 16.816555 Rotational 0.858453D+04 3.933716 9.057717 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000461561 0.000159283 -0.000076078 2 8 -0.000427871 -0.000080179 0.000038296 3 8 -0.000033690 -0.000079104 0.000037782 ------------------------------------------------------------------- Cartesian Forces: Max 0.000461561 RMS 0.000222107 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000435737 RMS 0.000261625 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 0.54227 R2 0.00997 0.54120 A1 0.05959 0.05951 0.07115 ITU= 0 Eigenvalues --- 0.05682 0.53175 0.56604 Angle between quadratic step and forces= 38.26 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00072701 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.84D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65308 0.00044 0.00000 0.00071 0.00071 2.65379 R2 2.65406 -0.00009 0.00000 -0.00027 -0.00027 2.65379 A1 2.42759 0.00009 0.00000 0.00087 0.00087 2.42845 Item Value Threshold Converged? Maximum Force 0.000436 0.000450 YES RMS Force 0.000262 0.000300 YES Maximum Displacement 0.000673 0.001800 YES RMS Displacement 0.000727 0.001200 YES Predicted change in Energy=-2.054796D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4039 -DE/DX = 0.0004 ! ! R2 R(1,3) 1.4045 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 139.0905 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-294|Freq|RPM6|ZDO|O2S1|FP1615|22-Feb-2018|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|S,-3.2744849139,0.9240325914,-0.1011405828|O,-4.66 68187256,0.7614202298,-0.0234720693|O,-2.3399010505,1.8700375589,-0.55 29807679||Version=EM64W-G09RevD.01|State=1-A'|HF=-0.1001376|RMSD=3.556 e-010|RMSF=2.221e-004|ZeroPoint=0.0057003|Thermal=0.0091061|Dipole=0.3 615935,-0.6200971,0.2961769|DipoleDeriv=1.6791864,0.2594805,-0.1239356 ,0.2588009,1.2018957,-0.18014,-0.123611,-0.18014,0.910782,-0.9613956,- 0.1305288,0.0623444,0.0221818,-0.5013161,0.0425383,-0.0105947,0.042538 3,-0.4325724,-0.7177913,-0.1289515,0.0615911,-0.2809829,-0.7005789,0.1 376026,0.1342058,0.1376026,-0.4782073|Polar=36.7395241,12.6499854,15.7 633342,-6.0420103,-3.8545645,9.5341969|HyperPolar=100.3964534,-27.6042 404,-42.0876423,-44.9912243,13.1846085,19.618148,23.1466408,-10.383895 4,-9.7162392,2.9832753|PG=CS [SG(O2S1)]|NImag=0||0.75471731,0.30615311 ,0.23631347,-0.14622786,-0.11290098,0.05386077,-0.50745793,-0.08862293 ,0.04232896,0.52777564,-0.05793952,-0.01256489,0.00606379,0.08075563,0 .01986864,0.02767364,0.00606379,-0.00276555,-0.03857130,-0.00956140,0. 00441702,-0.24725930,-0.21753001,0.10389882,-0.02031779,-0.02281620,0. 01089770,0.26757712,-0.24821342,-0.22374874,0.10683725,0.00786728,-0.0 0730362,0.00349756,0.24034605,0.23105240,0.11855413,0.10683725,-0.0510 9529,-0.00375765,0.00349756,-0.00165142,-0.11479644,-0.11033481,0.0527 4674||-0.00046156,-0.00015928,0.00007608,0.00042787,0.00008018,-0.0000 3830,0.00003369,0.00007910,-0.00003778|||@ IT TAKES GREATER CHARACTER TO CARRY OFF GOOD FORTUNE THAN BAD. FRENCH PROVERB. Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 19:34:58 2018.