Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7460. 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 17-Dec-2017 ****************************************** %chk=H:\Labs\Year 3\Computational\Exercises\3\raectant(1)_min_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 O 2.61707 1.91395 -0.1801 S 2.51595 0.50943 -0.145 O 2.11521 -0.53441 -0.99917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4086 estimate D2E/DX2 ! ! R2 R(2,3) 1.4071 estimate D2E/DX2 ! ! A1 A(1,2,3) 138.1625 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.617071 1.913950 -0.180103 2 16 0 2.515951 0.509433 -0.145003 3 8 0 2.115208 -0.534413 -0.999167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 S 1.408590 0.000000 3 O 2.630060 1.407056 0.000000 Stoichiometry O2S Framework group CS[SG(O2S)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.315028 -0.253476 0.000000 2 16 0 0.000000 0.251327 0.000000 3 8 0 -1.315028 -0.249179 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 125.0884438 9.1355349 8.5137533 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 54.2136132313 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= 11 Cut=1.00D-07 Err=4.89D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100115556024 A.U. after 16 cycles NFock= 15 Conv=0.31D-08 -V/T= 0.9869 ********************************************************************** 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 -- -1.19578 -1.12715 -0.74532 -0.56772 -0.55263 Alpha occ. eigenvalues -- -0.54883 -0.44838 -0.44745 -0.36133 Alpha virt. eigenvalues -- -0.02312 0.00742 0.10430 0.29582 0.30394 Alpha virt. eigenvalues -- 0.30704 0.31881 0.34510 Condensed to atoms (all electrons): 1 2 3 1 O 6.567032 0.000000 0.000000 2 S 0.000000 4.866732 0.000000 3 O 0.000000 0.000000 6.566237 Mulliken charges: 1 1 O -0.567032 2 S 1.133268 3 O -0.566237 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.567032 2 S 1.133268 3 O -0.566237 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0049 Y= 2.0388 Z= 0.0000 Tot= 2.0388 N-N= 5.421361323133D+01 E-N=-8.900281432687D+01 KE=-7.635462035116D+00 Symmetry A' KE=-6.532328695439D+00 Symmetry A" KE=-1.103133339676D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000182415 -0.003362830 0.000245432 2 16 -0.000380319 0.002106258 -0.001490825 3 8 0.000562734 0.001256573 0.001245393 ------------------------------------------------------------------- Cartesian Forces: Max 0.003362830 RMS 0.001551068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003372318 RMS 0.002236017 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 1.17087 R2 0.00000 1.17985 A1 0.00000 0.00000 0.25000 ITU= 0 Eigenvalues --- 0.25000 1.17087 1.17985 RFO step: Lambda=-1.34482736D-05 EMin= 2.50000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00178054 RMS(Int)= 0.00000127 Iteration 2 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.01D-15 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66185 -0.00337 0.00000 -0.00288 -0.00288 2.65897 R2 2.65895 -0.00185 0.00000 -0.00157 -0.00157 2.65738 A1 2.41139 0.00046 0.00000 0.00183 0.00183 2.41322 Item Value Threshold Converged? Maximum Force 0.003372 0.000450 NO RMS Force 0.002236 0.000300 NO Maximum Displacement 0.001729 0.001800 YES RMS Displacement 0.001781 0.001200 NO Predicted change in Energy=-6.724137D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.617101 1.913035 -0.179820 2 16 0 2.515673 0.510040 -0.145887 3 8 0 2.115455 -0.534105 -0.998565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 S 1.407066 0.000000 3 O 2.628781 1.406227 0.000000 Stoichiometry O2S Framework group CS[SG(O2S)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.314390 -0.251693 0.000000 2 16 0 0.000000 0.250515 0.000000 3 8 0 -1.314390 -0.249337 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 125.9005506 9.1444286 8.5252232 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 54.2273855416 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:\Labs\Year 3\Computational\Exercises\3\raectant(1)_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000344 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=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=1.37D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100126437313 A.U. after 10 cycles NFock= 9 Conv=0.85D-08 -V/T= 0.9869 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000062214 -0.001917415 0.000252935 2 16 -0.000293140 0.001258146 -0.001068856 3 8 0.000355354 0.000659269 0.000815921 ------------------------------------------------------------------- Cartesian Forces: Max 0.001917415 RMS 0.000929891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001922452 RMS 0.001318689 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= -1.09D-05 DEPred=-6.72D-06 R= 1.62D+00 TightC=F SS= 1.41D+00 RLast= 3.76D-03 DXNew= 5.0454D-01 1.1268D-02 Trust test= 1.62D+00 RLast= 3.76D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.73436 R2 -0.24819 1.03911 A1 0.15085 0.08190 0.23757 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.16856 0.66450 1.17797 RFO step: Lambda=-2.62541252D-06 EMin= 1.68561574D-01 Quartic linear search produced a step of 1.60732. Iteration 1 RMS(Cart)= 0.00445248 RMS(Int)= 0.00001245 Iteration 2 RMS(Cart)= 0.00001434 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.14D-16 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65897 -0.00192 -0.00463 -0.00021 -0.00484 2.65413 R2 2.65738 -0.00109 -0.00252 -0.00018 -0.00270 2.65468 A1 2.41322 0.00059 0.00294 0.00350 0.00644 2.41966 Item Value Threshold Converged? Maximum Force 0.001922 0.000450 NO RMS Force 0.001319 0.000300 NO Maximum Displacement 0.005282 0.001800 NO RMS Displacement 0.004451 0.001200 NO Predicted change in Energy=-8.060543D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.617528 1.912000 -0.178439 2 16 0 2.514764 0.511576 -0.148683 3 8 0 2.115938 -0.534604 -0.997151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 S 1.404505 0.000000 3 O 2.628260 1.404796 0.000000 Stoichiometry O2S Framework group CS[SG(O2S)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.314130 -0.247632 0.000000 2 16 0 0.000000 0.248045 0.000000 3 8 0 -1.314130 -0.248458 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 128.4207188 9.1480511 8.5397238 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 54.2474639238 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:\Labs\Year 3\Computational\Exercises\3\raectant(1)_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000565 Ang= -0.06 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=5.02D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100135394236 A.U. after 11 cycles NFock= 10 Conv=0.64D-08 -V/T= 0.9869 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000097411 0.000329844 0.000190911 2 16 -0.000131041 -0.000161006 -0.000318915 3 8 0.000033630 -0.000168838 0.000128004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000329844 RMS 0.000195947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000560076 RMS 0.000376563 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -8.96D-06 DEPred=-8.06D-06 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 8.50D-03 DXNew= 5.0454D-01 2.5494D-02 Trust test= 1.11D+00 RLast= 8.50D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.87969 R2 -0.19283 1.05735 A1 0.23008 0.12422 0.22896 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.12149 0.86321 1.18130 RFO step: Lambda=-1.36729996D-06 EMin= 1.21487041D-01 Quartic linear search produced a step of 0.13406. Iteration 1 RMS(Cart)= 0.00217617 RMS(Int)= 0.00000292 Iteration 2 RMS(Cart)= 0.00000296 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.83D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65413 0.00033 -0.00065 0.00007 -0.00058 2.65355 R2 2.65468 0.00004 -0.00036 -0.00009 -0.00045 2.65423 A1 2.41966 0.00056 0.00086 0.00241 0.00327 2.42293 Item Value Threshold Converged? Maximum Force 0.000560 0.000450 NO RMS Force 0.000377 0.000300 NO Maximum Displacement 0.002490 0.001800 NO RMS Displacement 0.002175 0.001200 NO Predicted change in Energy=-8.117753D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.617856 1.912236 -0.177604 2 16 0 2.514321 0.512131 -0.150000 3 8 0 2.116052 -0.535396 -0.996669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 S 1.404199 0.000000 3 O 2.629369 1.404557 0.000000 Stoichiometry O2S Framework group CS[SG(O2S)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.314684 -0.246414 0.000000 2 16 0 0.000000 0.246923 0.000000 3 8 0 -1.314684 -0.247431 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 129.5908637 9.1403375 8.5381242 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 54.2478336063 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:\Labs\Year 3\Computational\Exercises\3\raectant(1)_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000034 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. Fock symm off for IB=2 I1= 1 I= 13 J= 5 Cut=1.00D-07 Err=2.90D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100136679776 A.U. after 11 cycles NFock= 10 Conv=0.36D-08 -V/T= 0.9869 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000083534 0.000451316 0.000126713 2 16 -0.000087461 -0.000285307 -0.000173791 3 8 0.000003927 -0.000166009 0.000047078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000451316 RMS 0.000204332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000453668 RMS 0.000347329 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.29D-06 DEPred=-8.12D-07 R= 1.58D+00 TightC=F SS= 1.41D+00 RLast= 3.35D-03 DXNew= 5.0454D-01 1.0052D-02 Trust test= 1.58D+00 RLast= 3.35D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.92800 R2 -0.15663 1.07267 A1 0.10478 0.10383 0.08680 ITU= 1 1 1 0 Eigenvalues --- 0.05889 0.85479 1.17380 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-6.64578709D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.41385 -1.41385 Iteration 1 RMS(Cart)= 0.00351303 RMS(Int)= 0.00000716 Iteration 2 RMS(Cart)= 0.00000700 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.79D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65355 0.00045 -0.00082 0.00065 -0.00016 2.65339 R2 2.65423 0.00009 -0.00064 0.00021 -0.00043 2.65379 A1 2.42293 0.00038 0.00462 0.00051 0.00514 2.42807 Item Value Threshold Converged? Maximum Force 0.000454 0.000450 NO RMS Force 0.000347 0.000300 NO Maximum Displacement 0.003857 0.001800 NO RMS Displacement 0.003511 0.001200 NO Predicted change in Energy=-9.277262D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.618412 1.912892 -0.176244 2 16 0 2.513629 0.512904 -0.152041 3 8 0 2.116187 -0.536825 -0.995988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 S 1.404112 0.000000 3 O 2.631601 1.404328 0.000000 Stoichiometry O2S Framework group CS[SG(O2S)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.315800 -0.244898 0.000000 2 16 0 0.000000 0.245206 0.000000 3 8 0 -1.315800 -0.245514 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 131.4118106 9.1248406 8.5323780 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 54.2448586209 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:\Labs\Year 3\Computational\Exercises\3\raectant(1)_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000071 Ang= 0.01 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= 5 Cut=1.00D-07 Err=4.68D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100137710754 A.U. after 11 cycles NFock= 10 Conv=0.74D-08 -V/T= 0.9869 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000024622 0.000239785 0.000013901 2 16 -0.000021807 -0.000208829 -0.000013089 3 8 -0.000002815 -0.000030956 -0.000000812 ------------------------------------------------------------------- Cartesian Forces: Max 0.000239785 RMS 0.000107248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000240678 RMS 0.000142746 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -1.03D-06 DEPred=-9.28D-07 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 5.16D-03 DXNew= 5.0454D-01 1.5473D-02 Trust test= 1.11D+00 RLast= 5.16D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.73783 R2 -0.22109 1.04893 A1 0.04641 0.09501 0.07425 ITU= 1 1 1 1 Eigenvalues --- 0.05789 0.63575 1.16738 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-7.57566738D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.57136 -1.33618 0.76483 Iteration 1 RMS(Cart)= 0.00039743 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.02D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65339 0.00024 0.00035 0.00002 0.00037 2.65376 R2 2.65379 0.00002 0.00010 -0.00005 0.00005 2.65384 A1 2.42807 0.00005 0.00043 0.00000 0.00043 2.42850 Item Value Threshold Converged? Maximum Force 0.000241 0.000450 YES RMS Force 0.000143 0.000300 YES Maximum Displacement 0.000379 0.001800 YES RMS Displacement 0.000397 0.001200 YES Predicted change in Energy=-4.828584D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4041 -DE/DX = 0.0002 ! ! R2 R(2,3) 1.4043 -DE/DX = 0.0 ! ! A1 A(1,2,3) 139.1182 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.618412 1.912892 -0.176244 2 16 0 2.513629 0.512904 -0.152041 3 8 0 2.116187 -0.536825 -0.995988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 S 1.404112 0.000000 3 O 2.631601 1.404328 0.000000 Stoichiometry O2S Framework group CS[SG(O2S)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.315800 -0.244898 0.000000 2 16 0 0.000000 0.245206 0.000000 3 8 0 -1.315800 -0.245514 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 131.4118106 9.1248406 8.5323780 ********************************************************************** 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 -- -1.19689 -1.12970 -0.74428 -0.56859 -0.55397 Alpha occ. eigenvalues -- -0.54777 -0.44874 -0.44788 -0.36034 Alpha virt. eigenvalues -- -0.02175 0.00744 0.10696 0.30012 0.30766 Alpha virt. eigenvalues -- 0.31071 0.32314 0.34858 Condensed to atoms (all electrons): 1 2 3 1 O 6.564741 0.000000 0.000000 2 S 0.000000 4.870406 0.000000 3 O 0.000000 0.000000 6.564853 Mulliken charges: 1 1 O -0.564741 2 S 1.129594 3 O -0.564853 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.564741 2 S 1.129594 3 O -0.564853 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0007 Y= 1.9721 Z= 0.0000 Tot= 1.9721 N-N= 5.424485862086D+01 E-N=-8.904806950578D+01 KE=-7.645638700897D+00 Symmetry A' KE=-6.539643110466D+00 Symmetry A" KE=-1.105995590432D+00 1|1| IMPERIAL COLLEGE-CHWS-285|FOpt|RPM6|ZDO|O2S1|MN915|17-Dec-2017|0| |# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|O,2.6184120814,1.9128919446,-0.1762437367|S,2.5136292131 ,0.5129038665,-0.1520412219|O,2.1161874755,-0.5368247311,-0.9959880413 ||Version=EM64W-G09RevD.01|State=1-A'|HF=-0.1001377|RMSD=7.394e-009|RM SF=1.072e-004|Dipole=0.2315603,-0.276822,0.6868364|PG=CS [SG(O2S1)]||@ LAWS OF PROGRAMMING DEFINITION: A WORKING PROGRAM IS ONE THAT HAS ONLY UNOBSERVED BUGS. Job cpu time: 0 days 0 hours 1 minutes 17.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Dec 17 20:31:35 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:\Labs\Year 3\Computational\Exercises\3\raectant(1)_min_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. O,0,2.6184120814,1.9128919446,-0.1762437367 S,0,2.5136292131,0.5129038665,-0.1520412219 O,0,2.1161874755,-0.5368247311,-0.9959880413 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4041 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.4043 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 139.1182 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.618412 1.912892 -0.176244 2 16 0 2.513629 0.512904 -0.152041 3 8 0 2.116187 -0.536825 -0.995988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 S 1.404112 0.000000 3 O 2.631601 1.404328 0.000000 Stoichiometry O2S Framework group CS[SG(O2S)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.315800 -0.244898 0.000000 2 16 0 0.000000 0.245206 0.000000 3 8 0 -1.315800 -0.245514 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 131.4118106 9.1248406 8.5323780 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 54.2448586209 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:\Labs\Year 3\Computational\Exercises\3\raectant(1)_min_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) = -0.100137710754 A.U. after 2 cycles NFock= 1 Conv=0.99D-09 -V/T= 0.9869 Range of M.O.s used for correlation: 1 17 NBasis= 17 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 17 NOA= 9 NOB= 9 NVA= 8 NVB= 8 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 4 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1855080. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 12. LinEq1: Iter= 0 NonCon= 12 RMS=6.13D-01 Max=3.27D+00 NDo= 12 AX will form 12 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 12 RMS=1.47D-01 Max=9.32D-01 NDo= 12 LinEq1: Iter= 2 NonCon= 12 RMS=1.99D-02 Max=1.14D-01 NDo= 12 LinEq1: Iter= 3 NonCon= 12 RMS=3.58D-03 Max=1.80D-02 NDo= 12 LinEq1: Iter= 4 NonCon= 12 RMS=5.56D-04 Max=2.28D-03 NDo= 12 LinEq1: Iter= 5 NonCon= 12 RMS=6.32D-05 Max=2.95D-04 NDo= 12 LinEq1: Iter= 6 NonCon= 12 RMS=6.26D-06 Max=2.29D-05 NDo= 12 LinEq1: Iter= 7 NonCon= 12 RMS=1.40D-06 Max=4.89D-06 NDo= 12 LinEq1: Iter= 8 NonCon= 8 RMS=3.87D-07 Max=1.26D-06 NDo= 12 LinEq1: Iter= 9 NonCon= 7 RMS=7.10D-08 Max=2.78D-07 NDo= 12 LinEq1: Iter= 10 NonCon= 0 RMS=6.33D-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 -- -1.19689 -1.12970 -0.74428 -0.56859 -0.55397 Alpha occ. eigenvalues -- -0.54777 -0.44874 -0.44788 -0.36034 Alpha virt. eigenvalues -- -0.02175 0.00744 0.10696 0.30012 0.30766 Alpha virt. eigenvalues -- 0.31071 0.32314 0.34858 Condensed to atoms (all electrons): 1 2 3 1 O 6.564741 0.000000 0.000000 2 S 0.000000 4.870406 0.000000 3 O 0.000000 0.000000 6.564853 Mulliken charges: 1 1 O -0.564741 2 S 1.129594 3 O -0.564853 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.564741 2 S 1.129594 3 O -0.564853 APT charges: 1 1 O -0.631841 2 S 1.263862 3 O -0.632019 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.631841 2 S 1.263862 3 O -0.632019 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0007 Y= 1.9721 Z= 0.0000 Tot= 1.9721 N-N= 5.424485862086D+01 E-N=-8.904806950514D+01 KE=-7.645638701337D+00 Symmetry A' KE=-6.539643110135D+00 Symmetry A" KE=-1.105995591202D+00 Exact polarizability: 44.153 0.010 10.194 0.000 0.000 7.693 Approx polarizability: 50.652 0.012 8.654 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 --- -13.7610 -9.3893 -0.0174 -0.0012 0.0007 1.2544 Low frequencies --- 224.2996 993.0275 1284.5548 Diagonal vibrational polarizability: 3.4200707 34.2136565 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 -- 224.2992 993.0275 1284.5548 Red. masses -- 20.3577 16.5858 20.8730 Frc consts -- 0.6034 9.6363 20.2927 IR Inten -- 63.1467 15.9799 209.7039 Atom AN X Y Z X Y Z X Y Z 1 8 0.30 0.52 0.00 0.67 -0.19 0.00 -0.55 0.21 0.00 2 16 0.00 -0.52 0.00 0.00 0.19 0.00 0.55 0.00 0.00 3 8 -0.30 0.52 0.00 -0.67 -0.19 0.00 -0.55 -0.21 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 16 and mass 31.97207 Atom 3 has atomic number 8 and mass 15.99491 Molecular mass: 63.96190 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 13.73348 197.78331 211.51679 X 1.00000 -0.00025 0.00000 Y 0.00025 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 6.30676 0.43792 0.40949 Rotational constants (GHZ): 131.41181 9.12484 8.53238 Zero-point vibrational energy 14964.6 (Joules/Mol) 3.57662 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 322.72 1428.74 1848.19 (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= -0.094438 Sum of electronic and thermal Energies= -0.091032 Sum of electronic and thermal Enthalpies= -0.090088 Sum of electronic and thermal Free Energies= -0.119268 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 5.714 8.306 61.415 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.386 Rotational 0.889 2.981 20.979 Vibrational 3.936 2.345 2.049 Vibration 1 0.649 1.804 1.924 Q Log10(Q) Ln(Q) Total Bot 0.629972D+09 8.799321 20.261186 Total V=0 0.263632D+12 11.420998 26.297820 Vib (Bot) 0.365158D-02 -2.437520 -5.612597 Vib (Bot) 1 0.880272D+00 -0.055383 -0.127524 Vib (V=0) 0.152812D+01 0.184157 0.424037 Vib (V=0) 1 0.151236D+01 0.179656 0.413673 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.201065D+08 7.303337 16.816555 Rotational 0.858033D+04 3.933504 9.057228 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000024622 0.000239785 0.000013902 2 16 -0.000021807 -0.000208830 -0.000013090 3 8 -0.000002815 -0.000030954 -0.000000812 ------------------------------------------------------------------- Cartesian Forces: Max 0.000239785 RMS 0.000107248 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000240678 RMS 0.000142746 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 0.54187 R2 0.00996 0.54143 A1 0.05954 0.05951 0.07102 ITU= 0 Eigenvalues --- 0.05670 0.53169 0.56593 Angle between quadratic step and forces= 32.42 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00036911 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.40D-15 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65339 0.00024 0.00000 0.00040 0.00040 2.65379 R2 2.65379 0.00002 0.00000 0.00000 0.00000 2.65379 A1 2.42807 0.00005 0.00000 0.00039 0.00039 2.42846 Item Value Threshold Converged? Maximum Force 0.000241 0.000450 YES RMS Force 0.000143 0.000300 YES Maximum Displacement 0.000364 0.001800 YES RMS Displacement 0.000369 0.001200 YES Predicted change in Energy=-5.815406D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4041 -DE/DX = 0.0002 ! ! R2 R(2,3) 1.4043 -DE/DX = 0.0 ! ! A1 A(1,2,3) 139.1182 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-285|Freq|RPM6|ZDO|O2S1|MN915|17-Dec-2017|0| |#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|O,2.6184120814,1.9128919446,-0.1762437367|S,2.51362 92131,0.5129038665,-0.1520412219|O,2.1161874755,-0.5368247311,-0.99598 80413||Version=EM64W-G09RevD.01|State=1-A'|HF=-0.1001377|RMSD=9.938e-0 10|RMSF=1.072e-004|ZeroPoint=0.0056997|Thermal=0.0091057|Dipole=0.2315 603,-0.276822,0.6868364|DipoleDeriv=-0.4275504,-0.0126385,-0.038714,-0 .0710715,-0.9665641,-0.070388,-0.02588,0.087589,-0.5014097,0.8888949,0 .1456857,0.142082,0.1457933,1.736629,0.1938246,0.1420584,0.1935335,1.1 660613,-0.461342,-0.1330475,-0.1033689,-0.074722,-0.7700653,-0.1234364 ,-0.1161793,-0.2811226,-0.6646512|Polar=9.2439094,6.2111438,39.6051797 ,2.8285922,9.7830997,13.1915951|HyperPolar=1.6388671,8.7049785,12.3505 409,-84.5254253,6.0215892,18.5835962,52.2957996,16.7455327,39.1088719, 32.8394386|PG=CS [SG(O2S1)]|NImag=0||0.00530365,0.04802295,0.53826277, 0.00401365,0.01159235,0.00822270,-0.00400555,-0.05001516,-0.00003668,0 .04382679,-0.03825409,-0.51630624,0.00999341,0.15399039,0.82339044,-0. 00261984,-0.02180329,-0.00222284,0.08483122,0.23546136,0.17756892,-0.0 0129806,0.00199220,-0.00397693,-0.03982130,-0.11573623,-0.08221144,0.0 4111938,-0.00976889,-0.02195663,-0.02158581,-0.10397517,-0.30708409,-0 .21365794,0.11374400,0.32904071,-0.00139376,0.01021094,-0.00599971,-0. 08479460,-0.24545463,-0.17534630,0.08618837,0.23524360,0.18134608||-0. 00002462,-0.00023978,-0.00001390,0.00002181,0.00020883,0.00001309,0.00 000282,0.00003095,0.00000081|||@ IT IS DOUBTED WHETHER A MAN EVER BRINGS HIS FACULTIES TO BEAR WITH THEIR FULL FORCE ON A SUBJECT UNTIL HE WRITES UPON IT. -- CICERO Job cpu time: 0 days 0 hours 0 minutes 26.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Dec 17 20:32:01 2017.