Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7004. 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 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercis e_3\Extension\Exo\e3x_ircSO2opt_vhp115.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O -2.81043 3.53734 -2.54503 S -2.67946 2.15107 -2.74207 O -2.28206 1.26889 -3.76238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4063 estimate D2E/DX2 ! ! R2 R(2,3) 1.4061 estimate D2E/DX2 ! ! A1 A(1,2,3) 138.2818 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 -2.810434 3.537340 -2.545029 2 16 0 -2.679458 2.151070 -2.742072 3 8 0 -2.282060 1.268894 -3.762381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 S 1.406316 0.000000 3 O 2.628112 1.406126 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 1.314056 -0.250624 0.000000 2 16 0 0.000000 0.250357 0.000000 3 8 0 -1.314056 -0.250090 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 126.0597012 9.1490827 8.5299978 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 54.2327804876 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= 11 Cut=1.00D-07 Err=4.87D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100128983648 A.U. after 16 cycles NFock= 15 Conv=0.17D-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 -- -1.19674 -1.12812 -0.74490 -0.56820 -0.55315 Alpha occ. eigenvalues -- -0.54846 -0.44865 -0.44772 -0.36102 Alpha virt. eigenvalues -- -0.02260 0.00775 0.10492 0.29718 0.30510 Alpha virt. eigenvalues -- 0.30823 0.32007 0.34630 Condensed to atoms (all electrons): 1 2 3 1 O 6.566418 0.000000 0.000000 2 S 0.000000 4.867262 0.000000 3 O 0.000000 0.000000 6.566320 Mulliken charges: 1 1 O -0.566418 2 S 1.132738 3 O -0.566320 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.566418 2 S 1.132738 3 O -0.566320 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0006 Y= 2.0275 Z= 0.0000 Tot= 2.0275 N-N= 5.423278048756D+01 E-N=-8.903188552796D+01 KE=-7.640028890121D+00 Symmetry A' KE=-6.535637929693D+00 Symmetry A" KE=-1.104390960429D+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 0.000029450 -0.001197424 0.000068264 2 16 0.000292644 0.000774332 -0.000932334 3 8 -0.000322094 0.000423092 0.000864070 ------------------------------------------------------------------- Cartesian Forces: Max 0.001197424 RMS 0.000668597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001173533 RMS 0.000963232 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 1.18421 R2 0.00000 1.18533 A1 0.00000 0.00000 0.25000 ITU= 0 Eigenvalues --- 0.25000 1.18421 1.18533 RFO step: Lambda=-3.73525389D-06 EMin= 2.50000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00173611 RMS(Int)= 0.00000198 Iteration 2 RMS(Cart)= 0.00000214 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.77D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65755 -0.00117 0.00000 -0.00099 -0.00099 2.65656 R2 2.65719 -0.00098 0.00000 -0.00083 -0.00083 2.65636 A1 2.41347 0.00066 0.00000 0.00265 0.00265 2.41612 Item Value Threshold Converged? Maximum Force 0.001174 0.000450 NO RMS Force 0.000963 0.000300 NO Maximum Displacement 0.001956 0.001800 NO RMS Displacement 0.001736 0.001200 NO Predicted change in Energy=-1.867627D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.810645 3.537187 -2.544409 2 16 0 -2.679124 2.151737 -2.743107 3 8 0 -2.282182 1.268381 -3.761966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 S 1.405792 0.000000 3 O 2.628536 1.405687 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 1.314268 -0.249548 0.000000 2 16 0 0.000000 0.249401 0.000000 3 8 0 -1.314268 -0.249253 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 127.0283922 9.1461309 8.5318331 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 54.2365198392 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\Exo\e3x_ircSO2opt_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000042 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. Fock symm off for IB=2 I1= 1 I= 13 J= 5 Cut=1.00D-07 Err=2.22D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100132287088 A.U. after 11 cycles NFock= 10 Conv=0.28D-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 0.000004584 -0.000813070 0.000090273 2 16 0.000226947 0.000551218 -0.000716767 3 8 -0.000231531 0.000261852 0.000626493 ------------------------------------------------------------------- Cartesian Forces: Max 0.000813070 RMS 0.000477612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000788975 RMS 0.000688103 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -3.30D-06 DEPred=-1.87D-06 R= 1.77D+00 TightC=F SS= 1.41D+00 RLast= 2.95D-03 DXNew= 5.0454D-01 8.8465D-03 Trust test= 1.77D+00 RLast= 2.95D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.98686 R2 -0.17556 1.03028 A1 0.16893 0.14390 0.14144 ITU= 1 0 Eigenvalues --- 0.07626 0.89684 1.18549 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-3.33382249D-06. DidBck=F Rises=F RFO-DIIS coefs: 4.32802 -3.32802 Iteration 1 RMS(Cart)= 0.00679793 RMS(Int)= 0.00002989 Iteration 2 RMS(Cart)= 0.00003154 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.88D-16 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65656 -0.00079 -0.00330 0.00025 -0.00304 2.65352 R2 2.65636 -0.00068 -0.00276 0.00013 -0.00263 2.65373 A1 2.41612 0.00057 0.00882 0.00155 0.01037 2.42650 Item Value Threshold Converged? Maximum Force 0.000789 0.000450 NO RMS Force 0.000688 0.000300 NO Maximum Displacement 0.007547 0.001800 NO RMS Displacement 0.006789 0.001200 NO Predicted change in Energy=-5.080574D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.811527 3.536919 -2.541862 2 16 0 -2.677836 2.154267 -2.747101 3 8 0 -2.282589 1.266119 -3.760520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 S 1.404181 0.000000 3 O 2.630862 1.404294 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 1.315431 -0.245564 0.000000 2 16 0 0.000000 0.245726 0.000000 3 8 0 -1.315431 -0.245888 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 130.8559238 9.1299653 8.5345034 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 54.2461726595 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\Exo\e3x_ircSO2opt_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000110 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=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=8.82D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100137572983 A.U. after 12 cycles NFock= 11 Conv=0.26D-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 -0.000044341 0.000250294 0.000094544 2 16 0.000012613 -0.000108549 -0.000022146 3 8 0.000031728 -0.000141745 -0.000072398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000250294 RMS 0.000111716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000264498 RMS 0.000198330 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.29D-06 DEPred=-5.08D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.11D-02 DXNew= 5.0454D-01 3.3380D-02 Trust test= 1.04D+00 RLast= 1.11D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 1.04589 R2 -0.13432 1.05839 A1 0.17121 0.14859 0.12797 ITU= 1 1 0 Eigenvalues --- 0.06755 0.97797 1.18674 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.35550660D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.24101 -5.28176 4.04075 Iteration 1 RMS(Cart)= 0.00155658 RMS(Int)= 0.00000127 Iteration 2 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.81D-15 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65352 0.00026 0.00023 0.00001 0.00024 2.65376 R2 2.65373 0.00015 0.00009 -0.00002 0.00007 2.65380 A1 2.42650 0.00016 0.00216 0.00000 0.00216 2.42866 Item Value Threshold Converged? Maximum Force 0.000264 0.000450 YES RMS Force 0.000198 0.000300 YES Maximum Displacement 0.001471 0.001800 YES RMS Displacement 0.001556 0.001200 NO Predicted change in Energy=-2.327521D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.811774 3.537226 -2.541196 2 16 0 -2.677582 2.154707 -2.747879 3 8 0 -2.282596 1.265372 -3.760407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 S 1.404310 0.000000 3 O 2.632077 1.404330 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 1.316038 -0.245000 0.000000 2 16 0 0.000000 0.245029 0.000000 3 8 0 -1.316038 -0.245058 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 131.6013649 9.1215402 8.5302896 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 54.2429503839 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\Exo\e3x_ircSO2opt_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000047 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=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=2.01D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100137767452 A.U. after 11 cycles NFock= 10 Conv=0.34D-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 0.000001226 0.000004589 -0.000004078 2 16 0.000002592 -0.000019041 -0.000004967 3 8 -0.000003819 0.000014453 0.000009045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019041 RMS 0.000009058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016749 RMS 0.000012508 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= -1.94D-07 DEPred=-2.33D-08 R= 8.36D+00 Trust test= 8.36D+00 RLast= 2.18D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.78896 R2 -0.27644 0.98003 A1 0.04073 0.07798 0.07267 ITU= 0 1 1 0 Eigenvalues --- 0.05970 0.60353 1.17843 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 2.29628 -3.09398 7.59127 -5.79357 Iteration 1 RMS(Cart)= 0.00033499 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.26D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65376 0.00000 0.00004 0.00000 0.00004 2.65380 R2 2.65380 -0.00002 0.00001 0.00000 0.00001 2.65381 A1 2.42866 -0.00001 -0.00049 0.00000 -0.00049 2.42817 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000334 0.001800 YES RMS Displacement 0.000335 0.001200 YES Predicted change in Energy=-1.666235D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4043 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4043 -DE/DX = 0.0 ! ! A1 A(1,2,3) 139.152 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.811774 3.537226 -2.541196 2 16 0 -2.677582 2.154707 -2.747879 3 8 0 -2.282596 1.265372 -3.760407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 S 1.404310 0.000000 3 O 2.632077 1.404330 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 1.316038 -0.245000 0.000000 2 16 0 0.000000 0.245029 0.000000 3 8 0 -1.316038 -0.245058 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 131.6013649 9.1215402 8.5302896 ********************************************************************** 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 -- -1.19676 -1.12966 -0.74430 -0.56854 -0.55394 Alpha occ. eigenvalues -- -0.54778 -0.44871 -0.44785 -0.36034 Alpha virt. eigenvalues -- -0.02178 0.00738 0.10700 0.30011 0.30766 Alpha virt. eigenvalues -- 0.31070 0.32316 0.34855 Condensed to atoms (all electrons): 1 2 3 1 O 6.564735 0.000000 0.000000 2 S 0.000000 4.870520 0.000000 3 O 0.000000 0.000000 6.564745 Mulliken charges: 1 1 O -0.564735 2 S 1.129480 3 O -0.564745 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.564735 2 S 1.129480 3 O -0.564745 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 1.9703 Z= 0.0000 Tot= 1.9703 N-N= 5.424295038390D+01 E-N=-8.904505440341D+01 KE=-7.645345627513D+00 Symmetry A' KE=-6.539427317789D+00 Symmetry A" KE=-1.105918309725D+00 1|1| IMPERIAL COLLEGE-CHWS-265|FOpt|RPM6|ZDO|O2S1|VHP115|17-Dec-2017|0 ||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine||Ti tle Card Required||0,1|O,-2.8117738612,3.5372263686,-2.5411958276|S,-2 .6775820022,2.1547070093,-2.7478794529|O,-2.2825955066,1.2653718521,-3 .7604067195||Version=EM64W-G09RevD.01|State=1-A'|HF=-0.1001378|RMSD=3. 374e-009|RMSF=9.058e-006|Dipole=-0.2062698,-0.3900412,0.6373602|PG=CS [SG(O2S1)]||@ SEE YOU NOW, YOUR BAIT OF FALSEHOOD TAKES THIS CARP OF TRUTH. AND THUS DO WE OF WISDOM AND OF REACH... BY INDIRECTIONS FIND DIRECTIONS OUT. -- HAMLET, II, 1 Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Dec 17 19:42:25 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\Exo\e3x_ircSO2opt_vhp115.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. O,0,-2.8117738612,3.5372263686,-2.5411958276 S,0,-2.6775820022,2.1547070093,-2.7478794529 O,0,-2.2825955066,1.2653718521,-3.7604067195 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4043 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.4043 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 139.152 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 -2.811774 3.537226 -2.541196 2 16 0 -2.677582 2.154707 -2.747879 3 8 0 -2.282596 1.265372 -3.760407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 S 1.404310 0.000000 3 O 2.632077 1.404330 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 1.316038 -0.245000 0.000000 2 16 0 0.000000 0.245029 0.000000 3 8 0 -1.316038 -0.245058 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 131.6013649 9.1215402 8.5302896 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 54.2429503839 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\Exo\e3x_ircSO2opt_vhp115.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) = -0.100137767452 A.U. after 2 cycles NFock= 1 Conv=0.44D-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=3.57D-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=6.31D-05 Max=2.95D-04 NDo= 12 LinEq1: Iter= 6 NonCon= 12 RMS=6.25D-06 Max=2.28D-05 NDo= 12 LinEq1: Iter= 7 NonCon= 12 RMS=1.40D-06 Max=4.89D-06 NDo= 12 LinEq1: Iter= 8 NonCon= 8 RMS=2.73D-07 Max=1.10D-06 NDo= 12 LinEq1: Iter= 9 NonCon= 6 RMS=4.24D-08 Max=1.80D-07 NDo= 12 LinEq1: Iter= 10 NonCon= 0 RMS=6.25D-09 Max=2.59D-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 -- -1.19676 -1.12966 -0.74430 -0.56854 -0.55394 Alpha occ. eigenvalues -- -0.54778 -0.44871 -0.44785 -0.36034 Alpha virt. eigenvalues -- -0.02178 0.00738 0.10700 0.30011 0.30766 Alpha virt. eigenvalues -- 0.31070 0.32316 0.34855 Condensed to atoms (all electrons): 1 2 3 1 O 6.564735 0.000000 0.000000 2 S 0.000000 4.870520 0.000000 3 O 0.000000 0.000000 6.564745 Mulliken charges: 1 1 O -0.564735 2 S 1.129480 3 O -0.564745 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.564735 2 S 1.129480 3 O -0.564745 APT charges: 1 1 O -0.631901 2 S 1.263820 3 O -0.631918 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.631901 2 S 1.263820 3 O -0.631918 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 1.9703 Z= 0.0000 Tot= 1.9703 N-N= 5.424295038390D+01 E-N=-8.904505440278D+01 KE=-7.645345627648D+00 Symmetry A' KE=-6.539427317583D+00 Symmetry A" KE=-1.105918310065D+00 Exact polarizability: 44.172 0.001 10.190 0.000 0.000 7.693 Approx polarizability: 50.681 0.001 8.650 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 --- -3.6143 -0.0022 -0.0005 0.0066 2.0467 3.1096 Low frequencies --- 224.3596 992.6912 1284.3147 Diagonal vibrational polarizability: 3.4236427 34.1761293 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 -- 224.3596 992.6912 1284.3147 Red. masses -- 20.3591 16.5848 20.8737 Frc consts -- 0.6038 9.6292 20.2859 IR Inten -- 63.1114 15.9522 209.8448 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 -- 13.71370 197.85488 211.56857 X 1.00000 -0.00002 0.00000 Y 0.00002 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 6.31586 0.43776 0.40939 Rotational constants (GHZ): 131.60136 9.12154 8.53029 Zero-point vibrational energy 14961.5 (Joules/Mol) 3.57588 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 322.80 1428.26 1847.84 (Kelvin) Zero-point correction= 0.005699 (Hartree/Particle) Thermal correction to Energy= 0.009104 Thermal correction to Enthalpy= 0.010049 Thermal correction to Gibbs Free Energy= -0.019131 Sum of electronic and zero-point Energies= -0.094439 Sum of electronic and thermal Energies= -0.091033 Sum of electronic and thermal Enthalpies= -0.090089 Sum of electronic and thermal Free Energies= -0.119269 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 5.713 8.307 61.414 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.386 Rotational 0.889 2.981 20.979 Vibrational 3.936 2.345 2.049 Vibration 1 0.649 1.804 1.924 Q Log10(Q) Ln(Q) Total Bot 0.630410D+09 8.799623 20.261881 Total V=0 0.263487D+12 11.420759 26.297270 Vib (Bot) 0.365564D-02 -2.437037 -5.611485 Vib (Bot) 1 0.880012D+00 -0.055511 -0.127819 Vib (V=0) 0.152792D+01 0.184099 0.423904 Vib (V=0) 1 0.151214D+01 0.179591 0.413524 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.201065D+08 7.303337 16.816555 Rotational 0.857675D+04 3.933323 9.056810 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000001227 0.000004588 -0.000004078 2 16 0.000002592 -0.000019040 -0.000004967 3 8 -0.000003819 0.000014452 0.000009046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019040 RMS 0.000009058 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000016749 RMS 0.000012508 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 0.54140 R2 0.00993 0.54135 A1 0.05947 0.05947 0.07084 ITU= 0 Eigenvalues --- 0.05655 0.53144 0.56560 Angle between quadratic step and forces= 48.54 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00013967 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.95D-15 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65376 0.00000 0.00000 0.00003 0.00003 2.65379 R2 2.65380 -0.00002 0.00000 -0.00001 -0.00001 2.65379 A1 2.42866 -0.00001 0.00000 -0.00020 -0.00020 2.42846 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000135 0.001800 YES RMS Displacement 0.000140 0.001200 YES Predicted change in Energy=-1.476349D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4043 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4043 -DE/DX = 0.0 ! ! A1 A(1,2,3) 139.152 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-265|Freq|RPM6|ZDO|O2S1|VHP115|17-Dec-2017|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|O,-2.8117738612,3.5372263686,-2.5411958276|S,-2.67 75820022,2.1547070093,-2.7478794529|O,-2.2825955066,1.2653718521,-3.76 04067195||Version=EM64W-G09RevD.01|State=1-A'|HF=-0.1001378|RMSD=4.425 e-010|RMSF=9.058e-006|ZeroPoint=0.0056985|Thermal=0.0091044|Dipole=-0. 2062698,-0.3900412,0.6373602|DipoleDeriv=-0.4276559,0.0197037,0.041810 2,0.0755204,-0.9553764,-0.1461567,0.0347162,0.012899,-0.5126718,0.8869 784,-0.1332402,-0.1618989,-0.1332491,1.653772,0.2742764,-0.1618977,0.2 742511,1.2507108,-0.45932,0.113536,0.1200892,0.0577291,-0.6983973,-0.1 281203,0.127182,-0.2871481,-0.7380377|Polar=9.3445909,-5.9960891,35.50 22869,-3.9433803,13.5521403,17.2080164|HyperPolar=-1.654701,6.991949,- 3.0380397,-103.4357675,7.1122918,-16.3582017,22.0804683,-22.6879942,44 .6719874,55.411533|PG=CS [SG(O2S1)]|NImag=0||0.00733554,-0.05706794,0. 51750139,-0.01366063,0.09684924,0.02661485,-0.00601191,0.05903754,0.00 964667,0.04558262,0.04779419,-0.49800215,-0.07290058,-0.14712262,0.723 55207,0.01107564,-0.10493970,-0.01821751,-0.11120904,0.32728171,0.2753 0128,-0.00132360,-0.00196961,0.00401391,-0.03957077,0.09932839,0.10013 346,0.04089439,0.00927379,-0.01949942,-0.02394877,0.08808501,-0.225549 77,-0.22234181,-0.09735875,0.24504922,0.00258494,0.00809052,-0.0083971 8,0.10156243,-0.25438106,-0.25708401,-0.10414739,0.24629045,0.26548128 ||-0.00000123,-0.00000459,0.00000408,-0.00000259,0.00001904,0.00000497 ,0.00000382,-0.00001445,-0.00000905|||@ SEE YOU NOW, YOUR BAIT OF FALSEHOOD TAKES THIS CARP OF TRUTH. AND THUS DO WE OF WISDOM AND OF REACH... BY INDIRECTIONS FIND DIRECTIONS OUT. -- HAMLET, II, 1 Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Dec 17 19:42:28 2017.