Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10812. 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 03-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 3\reactdie neophile.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 -2.48841 -1.86429 -0.00252 S -2.31827 -0.46938 -0.00925 O -3.11462 0.68968 0.00702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4053 estimate D2E/DX2 ! ! R2 R(2,3) 1.4064 estimate D2E/DX2 ! ! A1 A(1,2,3) 138.5444 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 -2.488410 -1.864288 -0.002515 2 16 0 -2.318272 -0.469375 -0.009250 3 8 0 -3.114624 0.689684 0.007023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 S 1.405267 0.000000 3 O 2.629640 1.406364 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 1.314819 -0.247230 0.000000 2 16 0 0.000000 0.248779 0.000000 3 8 0 -1.314819 -0.250329 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 127.6637291 9.1384499 8.5279972 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 54.2335765055 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=4.75D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100132440078 A.U. after 15 cycles NFock= 14 Conv=0.70D-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 -- -1.19663 -1.12849 -0.74476 -0.56825 -0.55334 Alpha occ. eigenvalues -- -0.54829 -0.44864 -0.44773 -0.36084 Alpha virt. eigenvalues -- -0.02240 0.00759 0.10551 0.29794 0.30577 Alpha virt. eigenvalues -- 0.30887 0.32090 0.34687 Condensed to atoms (all electrons): 1 2 3 1 O 6.565599 0.000000 0.000000 2 S 0.000000 4.868232 0.000000 3 O 0.000000 0.000000 6.566169 Mulliken charges: 1 1 O -0.565599 2 S 1.131768 3 O -0.566169 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.565599 2 S 1.131768 3 O -0.566169 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0035 Y= 2.0106 Z= 0.0000 Tot= 2.0106 N-N= 5.423357650546D+01 E-N=-8.903234701012D+01 KE=-7.641149747777D+00 Symmetry A' KE=-6.536430275687D+00 Symmetry A" KE=-1.104719472091D+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 0.000201351 0.000359670 -0.000005409 2 16 -0.001167291 0.000770373 0.000025695 3 8 0.000965941 -0.001130042 -0.000020286 ------------------------------------------------------------------- Cartesian Forces: Max 0.001167291 RMS 0.000694189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001478525 RMS 0.000913590 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 1.19043 R2 0.00000 1.18393 A1 0.00000 0.00000 0.25000 ITU= 0 Eigenvalues --- 0.25000 1.18393 1.19043 RFO step: Lambda=-2.65831810D-06 EMin= 2.50000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00112766 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.42D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65557 -0.00038 0.00000 -0.00032 -0.00032 2.65525 R2 2.65764 -0.00148 0.00000 -0.00125 -0.00125 2.65639 A1 2.41806 0.00042 0.00000 0.00166 0.00166 2.41972 Item Value Threshold Converged? Maximum Force 0.001479 0.000450 NO RMS Force 0.000914 0.000300 NO Maximum Displacement 0.001590 0.001800 YES RMS Displacement 0.001127 0.001200 YES Predicted change in Energy=-1.329159D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.488014 -1.864302 -0.002524 2 16 0 -2.319114 -0.469409 -0.009230 3 8 0 -3.114178 0.689732 0.007013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 S 1.405097 0.000000 3 O 2.629689 1.405703 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 1.314844 -0.247302 0.000000 2 16 0 0.000000 0.248160 0.000000 3 8 0 -1.314844 -0.249018 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 128.3017262 9.1381130 8.5305373 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 54.2374376695 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\mea15\Year 3\Transition state labs\Exercise 3\reactdieneophile.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000246 Ang= 0.03 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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=1.33D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100134700741 A.U. after 10 cycles NFock= 9 Conv=0.84D-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 0.000180109 0.000275033 -0.000004746 2 16 -0.000810017 0.000385747 0.000018126 3 8 0.000629908 -0.000660781 -0.000013380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000810017 RMS 0.000440575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000901309 RMS 0.000591341 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= -2.26D-06 DEPred=-1.33D-06 R= 1.70D+00 TightC=F SS= 1.41D+00 RLast= 2.10D-03 DXNew= 5.0454D-01 6.3078D-03 Trust test= 1.70D+00 RLast= 2.10D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 1.14516 R2 -0.14921 0.78048 A1 0.05651 0.21052 0.18614 ITU= 1 0 Eigenvalues --- 0.10944 0.80357 1.19877 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.05197803D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.34222 -2.34222 Iteration 1 RMS(Cart)= 0.00365608 RMS(Int)= 0.00000865 Iteration 2 RMS(Cart)= 0.00000928 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 2.65525 -0.00029 -0.00075 -0.00015 -0.00090 2.65435 R2 2.65639 -0.00090 -0.00293 0.00010 -0.00282 2.65357 A1 2.41972 0.00039 0.00389 0.00165 0.00554 2.42526 Item Value Threshold Converged? Maximum Force 0.000901 0.000450 NO RMS Force 0.000591 0.000300 NO Maximum Displacement 0.005039 0.001800 NO RMS Displacement 0.003654 0.001200 NO Predicted change in Energy=-2.477311D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.486637 -1.864605 -0.002556 2 16 0 -2.321780 -0.469707 -0.009168 3 8 0 -3.112889 0.690332 0.006981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 S 1.404622 0.000000 3 O 2.630586 1.404210 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 1.315293 -0.246752 0.000000 2 16 0 0.000000 0.246164 0.000000 3 8 0 -1.315293 -0.245576 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 130.3907900 9.1318778 8.5341886 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 54.2450292655 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\mea15\Year 3\Transition state labs\Exercise 3\reactdieneophile.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000513 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=4.61D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100137373768 A.U. after 11 cycles NFock= 10 Conv=0.62D-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 0.000090642 0.000100823 -0.000002314 2 16 0.000015540 -0.000395334 0.000000422 3 8 -0.000106182 0.000294510 0.000001892 ------------------------------------------------------------------- Cartesian Forces: Max 0.000395334 RMS 0.000174143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000303142 RMS 0.000221551 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= -2.67D-06 DEPred=-2.48D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 6.29D-03 DXNew= 5.0454D-01 1.8857D-02 Trust test= 1.08D+00 RLast= 6.29D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 1.13553 R2 -0.15765 0.95512 A1 0.07064 0.24338 0.16771 ITU= 1 1 0 Eigenvalues --- 0.08659 0.94068 1.23110 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.77992385D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.86587 -6.22075 4.35489 Iteration 1 RMS(Cart)= 0.00214719 RMS(Int)= 0.00000262 Iteration 2 RMS(Cart)= 0.00000254 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.44D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65435 -0.00011 -0.00028 -0.00013 -0.00041 2.65394 R2 2.65357 0.00030 0.00017 0.00002 0.00019 2.65376 A1 2.42526 0.00021 0.00311 0.00000 0.00311 2.42837 Item Value Threshold Converged? Maximum Force 0.000303 0.000450 YES RMS Force 0.000222 0.000300 YES Maximum Displacement 0.002477 0.001800 NO RMS Displacement 0.002146 0.001200 NO Predicted change in Energy=-2.412165D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.485793 -1.865074 -0.002574 2 16 0 -2.323091 -0.470139 -0.009136 3 8 0 -3.112422 0.691234 0.006969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 S 1.404406 0.000000 3 O 2.632007 1.404311 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 1.316004 -0.245268 0.000000 2 16 0 0.000000 0.245132 0.000000 3 8 0 -1.316004 -0.244995 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 131.4914758 9.1220224 8.5302493 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 54.2427189973 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\mea15\Year 3\Transition state labs\Exercise 3\reactdieneophile.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000160 Ang= -0.02 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=2.84D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100137762770 A.U. after 11 cycles NFock= 10 Conv=0.38D-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 0.000008498 0.000077230 -0.000000351 2 16 0.000002234 -0.000092116 0.000000131 3 8 -0.000010732 0.000014887 0.000000221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092116 RMS 0.000040639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000077695 RMS 0.000046097 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= -3.89D-07 DEPred=-2.41D-07 R= 1.61D+00 Trust test= 1.61D+00 RLast= 3.14D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 1.09687 R2 -0.04631 0.63694 A1 0.13566 0.04633 0.08209 ITU= 0 1 1 0 Eigenvalues --- 0.05958 0.63830 1.11801 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: 2.14385 -3.25749 7.05664 -4.94301 Iteration 1 RMS(Cart)= 0.00006566 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.78D-15 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65394 -0.00008 -0.00015 0.00000 -0.00015 2.65379 R2 2.65376 0.00002 0.00001 0.00000 0.00001 2.65377 A1 2.42837 0.00000 0.00005 0.00000 0.00005 2.42842 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.000077 0.001800 YES RMS Displacement 0.000066 0.001200 YES Predicted change in Energy=-2.349293D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4044 -DE/DX = -0.0001 ! ! R2 R(2,3) 1.4043 -DE/DX = 0.0 ! ! A1 A(1,2,3) 139.1353 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.485793 -1.865074 -0.002574 2 16 0 -2.323091 -0.470139 -0.009136 3 8 0 -3.112422 0.691234 0.006969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 S 1.404406 0.000000 3 O 2.632007 1.404311 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 1.316004 -0.245268 0.000000 2 16 0 0.000000 0.245132 0.000000 3 8 0 -1.316004 -0.244995 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 131.4914758 9.1220224 8.5302493 ********************************************************************** 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 -1.12963 -0.74432 -0.56854 -0.55393 Alpha occ. eigenvalues -- -0.54779 -0.44871 -0.44785 -0.36035 Alpha virt. eigenvalues -- -0.02179 0.00738 0.10696 0.30005 0.30761 Alpha virt. eigenvalues -- 0.31065 0.32310 0.34851 Condensed to atoms (all electrons): 1 2 3 1 O 6.564796 0.000000 0.000000 2 S 0.000000 4.870457 0.000000 3 O 0.000000 0.000000 6.564747 Mulliken charges: 1 1 O -0.564796 2 S 1.129543 3 O -0.564747 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.564796 2 S 1.129543 3 O -0.564747 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= 1.9714 Z= 0.0000 Tot= 1.9714 N-N= 5.424271899728D+01 E-N=-8.904474384908D+01 KE=-7.645236584394D+00 Symmetry A' KE=-6.539349522195D+00 Symmetry A" KE=-1.105887062199D+00 1|1| IMPERIAL COLLEGE-CHWS-269|FOpt|RPM6|ZDO|O2S1|MEA15|03-Nov-2017|0| |# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|O,-2.4857929253,-1.8650736134,-0.0025744761|S,-2.3230910 914,-0.4701389893,-0.0091360953|O,-3.1124219833,0.6912336027,0.0069685 714||Version=EM64W-G09RevD.01|State=1-A'|HF=-0.1001378|RMSD=3.824e-009 |RMSF=4.064e-005|Dipole=0.7530457,0.1848684,-0.017929|PG=CS [SG(O2S1)] ||@ BOOKS ARE LIGHTHOUSES ERECTED IN THE GREAT SEA OF TIME. -- E.P.WHIPPLE Job cpu time: 0 days 0 hours 0 minutes 54.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 03 16:15:57 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: "\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 3\reactdieneophile.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. O,0,-2.4857929253,-1.8650736134,-0.0025744761 S,0,-2.3230910914,-0.4701389893,-0.0091360953 O,0,-3.1124219833,0.6912336027,0.0069685714 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4044 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.4043 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 139.1353 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 -2.485793 -1.865074 -0.002574 2 16 0 -2.323091 -0.470139 -0.009136 3 8 0 -3.112422 0.691234 0.006969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 S 1.404406 0.000000 3 O 2.632007 1.404311 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 1.316004 -0.245268 0.000000 2 16 0 0.000000 0.245132 0.000000 3 8 0 -1.316004 -0.244995 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 131.4914758 9.1220224 8.5302493 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 54.2427189973 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\mea15\Year 3\Transition state labs\Exercise 3\reactdieneophile.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) = -0.100137762770 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=3.58D-03 Max=1.80D-02 NDo= 12 LinEq1: Iter= 4 NonCon= 12 RMS=5.56D-04 Max=2.28D-03 NDo= 12 LinEq1: Iter= 5 NonCon= 12 RMS=6.32D-05 Max=2.95D-04 NDo= 12 LinEq1: Iter= 6 NonCon= 12 RMS=6.25D-06 Max=2.28D-05 NDo= 12 LinEq1: Iter= 7 NonCon= 12 RMS=1.40D-06 Max=4.89D-06 NDo= 12 LinEq1: Iter= 8 NonCon= 8 RMS=2.77D-07 Max=1.11D-06 NDo= 12 LinEq1: Iter= 9 NonCon= 7 RMS=6.87D-08 Max=2.62D-07 NDo= 12 LinEq1: Iter= 10 NonCon= 0 RMS=6.32D-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 20.69 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 -1.12963 -0.74432 -0.56854 -0.55393 Alpha occ. eigenvalues -- -0.54779 -0.44871 -0.44785 -0.36035 Alpha virt. eigenvalues -- -0.02179 0.00738 0.10696 0.30005 0.30761 Alpha virt. eigenvalues -- 0.31065 0.32310 0.34851 Condensed to atoms (all electrons): 1 2 3 1 O 6.564796 0.000000 0.000000 2 S 0.000000 4.870457 0.000000 3 O 0.000000 0.000000 6.564747 Mulliken charges: 1 1 O -0.564796 2 S 1.129543 3 O -0.564747 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.564796 2 S 1.129543 3 O -0.564747 APT charges: 1 1 O -0.631997 2 S 1.263916 3 O -0.631918 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.631997 2 S 1.263916 3 O -0.631918 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= 1.9714 Z= 0.0000 Tot= 1.9714 N-N= 5.424271899728D+01 E-N=-8.904474384819D+01 KE=-7.645236584578D+00 Symmetry A' KE=-6.539349521942D+00 Symmetry A" KE=-1.105887062635D+00 Exact polarizability: 44.171 -0.005 10.193 0.000 0.000 7.694 Approx polarizability: 50.678 -0.005 8.653 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 --- -4.0212 -0.0015 -0.0012 0.0043 4.4197 8.3677 Low frequencies --- 224.5332 992.6823 1284.2144 Diagonal vibrational polarizability: 3.4238265 34.1337227 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 -- 224.5331 992.6823 1284.2144 Red. masses -- 20.3583 16.5854 20.8734 Frc consts -- 0.6047 9.6293 20.2823 IR Inten -- 63.1288 15.9680 209.8232 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 -- 13.72516 197.84442 211.56957 X 1.00000 0.00011 0.00000 Y -0.00011 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 6.31059 0.43779 0.40939 Rotational constants (GHZ): 131.49148 9.12202 8.53025 Zero-point vibrational energy 14961.9 (Joules/Mol) 3.57597 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 323.05 1428.25 1847.70 (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 61.413 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 2.048 Vibration 1 0.649 1.804 1.922 Q Log10(Q) Ln(Q) Total Bot 0.630291D+09 8.799541 20.261692 Total V=0 0.263478D+12 11.420744 26.297236 Vib (Bot) 0.365351D-02 -2.437290 -5.612067 Vib (Bot) 1 0.879267D+00 -0.055879 -0.128667 Vib (V=0) 0.152726D+01 0.183914 0.423477 Vib (V=0) 1 0.151149D+01 0.179405 0.413095 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.201065D+08 7.303337 16.816555 Rotational 0.858012D+04 3.933494 9.057204 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000008498 0.000077230 -0.000000351 2 16 0.000002234 -0.000092117 0.000000131 3 8 -0.000010732 0.000014887 0.000000221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092117 RMS 0.000040640 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000077695 RMS 0.000046098 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 0.54123 R2 0.00994 0.54142 A1 0.05946 0.05948 0.07091 ITU= 0 Eigenvalues --- 0.05661 0.53139 0.56556 Angle between quadratic step and forces= 30.30 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007740 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.22D-15 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65394 -0.00008 0.00000 -0.00015 -0.00015 2.65379 R2 2.65376 0.00002 0.00000 0.00003 0.00003 2.65379 A1 2.42837 0.00000 0.00000 0.00009 0.00009 2.42846 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.000080 0.001800 YES RMS Displacement 0.000077 0.001200 YES Predicted change in Energy=-6.158098D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4044 -DE/DX = -0.0001 ! ! R2 R(2,3) 1.4043 -DE/DX = 0.0 ! ! A1 A(1,2,3) 139.1353 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-269|Freq|RPM6|ZDO|O2S1|MEA15|03-Nov-2017|0| |#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|O,-2.4857929253,-1.8650736134,-0.0025744761|S,-2.32 30910914,-0.4701389893,-0.0091360953|O,-3.1124219833,0.6912336027,0.00 69685714||Version=EM64W-G09RevD.01|State=1-A'|HF=-0.1001378|RMSD=4.398 e-010|RMSF=4.064e-005|ZeroPoint=0.0056987|Thermal=0.0091043|Dipole=0.7 530457,0.1848684,-0.017929|DipoleDeriv=-0.5189986,-0.134954,0.0027584, 0.0337042,-0.9647251,0.00031,0.0024238,0.0042434,-0.4122676,1.1747462, -0.1610508,-0.007852,-0.1609123,1.7924559,0.0018323,-0.0078522,0.00183 56,0.8245454,-0.6557476,0.2960048,0.0050937,0.1272084,-0.8277312,-0.00 21423,0.0054285,-0.0060789,-0.4122751|Polar=12.1174229,-7.8558975,42.2 452049,-0.0875878,0.114672,7.6953808|HyperPolar=28.4375627,-36.0328604 ,73.6096246,61.11272,-0.6899005,0.6781078,-1.8399759,-2.0887529,-0.528 4305,0.1499786|PG=CS [SG(O2S1)]|NImag=0||0.01206548,0.03931816,0.53924 499,-0.00035870,-0.00198661,0.00004137,-0.00632386,-0.02696089,0.00020 029,0.15768137,-0.06093216,-0.51576472,0.00244411,-0.19018113,0.886604 97,0.00026768,0.00165184,-0.00003828,-0.00329963,0.00267661,0.00009294 ,-0.00574146,-0.01235732,0.00015841,-0.15135778,0.25111319,0.00303195, 0.15709935,0.02161403,-0.02348037,-0.00045750,0.21714190,-0.37084011,- 0.00432845,-0.23875578,0.39432043,0.00009102,0.00033477,-0.00000307,0. 00309934,-0.00512072,-0.00005470,-0.00319036,0.00478595,0.00005779||-0 .00000850,-0.00007723,0.00000035,-0.00000223,0.00009212,-0.00000013,0. 00001073,-0.00001489,-0.00000022|||@ THERE ARE TWO THINGS THAT EVERYBODY THINKS THEY CAN DO BETTER THAN ANYONE ELSE - PUNCH THE FIRE, AND EDIT A DAILY PAPER. -- UNCLE ESEK, "CENTURY MAGAZINE", 1885 Job cpu time: 0 days 0 hours 0 minutes 24.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 03 16:16:21 2017.