Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8960. 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 14-Dec-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 3\exercise3 _dienophile_pm6.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; ------------------------ exercise3_dienophile_pm6 ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -2.06553 -0.27961 -0.28938 O -1.81706 -1.38207 -1.15883 O -1.76729 1.13226 -0.44901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4259 estimate D2E/DX2 ! ! R2 R(1,3) 1.4518 estimate D2E/DX2 ! ! A1 A(2,1,3) 130.4709 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.065532 -0.279605 -0.289375 2 8 0 -1.817059 -1.382069 -1.158826 3 8 0 -1.767292 1.132257 -0.449008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.425872 0.000000 3 O 1.451821 2.613074 0.000000 Stoichiometry O2S Framework group CS[SG(O2S)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.301417 0.000000 2 8 0 1.306170 -0.270449 0.000000 3 8 0 -1.306170 -0.332385 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 87.0228393 9.2540732 8.3645778 Standard basis: VSTO-6G (5D, 7F) There are 13 symmetry adapted cartesian basis functions of A' symmetry. There are 5 symmetry adapted cartesian basis functions of A" symmetry. There are 12 symmetry adapted basis functions of A' symmetry. There are 5 symmetry adapted basis functions of A" symmetry. 17 basis functions, 108 primitive gaussians, 18 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 53.9581297415 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=7.36D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.977991662551E-01 A.U. after 15 cycles NFock= 14 Conv=0.91D-08 -V/T= 0.9870 ********************************************************************** 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 -- -1.18692 -1.10369 -0.75375 -0.56025 -0.55704 Alpha occ. eigenvalues -- -0.54158 -0.44452 -0.44296 -0.36986 Alpha virt. eigenvalues -- -0.03447 0.00764 0.08224 0.26050 0.27311 Alpha virt. eigenvalues -- 0.27689 0.28294 0.31570 Condensed to atoms (all electrons): 1 2 3 1 S 4.839865 0.000000 0.000000 2 O 0.000000 6.573737 0.000000 3 O 0.000000 0.000000 6.586398 Mulliken charges: 1 1 S 1.160135 2 O -0.573737 3 O -0.586398 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.160135 2 O -0.573737 3 O -0.586398 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0770 Y= 2.6122 Z= 0.0000 Tot= 2.6133 N-N= 5.395812974149D+01 E-N=-8.863975497266D+01 KE=-7.550952418737D+00 Symmetry A' KE=-6.471281490504D+00 Symmetry A" KE=-1.079670928233D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.011640049 0.026180986 -0.015577799 2 8 -0.003251703 0.009043859 0.009638309 3 8 -0.008388346 -0.035224845 0.005939490 ------------------------------------------------------------------- Cartesian Forces: Max 0.035224845 RMS 0.016981350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036631583 RMS 0.022779542 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 1.07573 R2 0.00000 0.95131 A1 0.00000 0.00000 0.25000 ITU= 0 Eigenvalues --- 0.25000 0.95131 1.07573 RFO step: Lambda=-1.71189457D-03 EMin= 2.50000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02125262 RMS(Int)= 0.00019715 Iteration 2 RMS(Cart)= 0.00024695 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 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 2.69451 -0.01344 0.00000 -0.01247 -0.01247 2.68204 R2 2.74354 -0.03663 0.00000 -0.03844 -0.03844 2.70511 A1 2.27715 0.00586 0.00000 0.02327 0.02327 2.30042 Item Value Threshold Converged? Maximum Force 0.036632 0.000450 NO RMS Force 0.022780 0.000300 NO Maximum Displacement 0.019994 0.001800 NO RMS Displacement 0.021264 0.001200 NO Predicted change in Energy=-8.578126D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.059186 -0.271794 -0.299956 2 8 0 -1.819666 -1.380558 -1.152954 3 8 0 -1.771031 1.122935 -0.444299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.419273 0.000000 3 O 1.431481 2.602313 0.000000 Stoichiometry O2S Framework group CS[SG(O2S)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.291001 0.000000 2 8 0 1.301071 -0.276052 0.000000 3 8 0 -1.301071 -0.305951 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 93.3188113 9.3312471 8.4830043 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 54.1044432771 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: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 3\exercise3_dienophile_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.000000 0.000000 0.005536 Ang= 0.63 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= 6 Cut=1.00D-07 Err=1.67D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.991552130532E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9869 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.007191594 0.013746852 -0.010409352 2 8 -0.002332278 0.004734159 0.006346664 3 8 -0.004859316 -0.018481012 0.004062688 ------------------------------------------------------------------- Cartesian Forces: Max 0.018481012 RMS 0.009421298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019394366 RMS 0.012636996 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= -1.36D-03 DEPred=-8.58D-04 R= 1.58D+00 TightC=F SS= 1.41D+00 RLast= 4.66D-02 DXNew= 5.0454D-01 1.3990D-01 Trust test= 1.58D+00 RLast= 4.66D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 1.01285 R2 -0.15475 0.58132 A1 0.04954 0.13652 0.23053 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.17193 0.59013 1.06265 RFO step: Lambda=-1.70850029D-04 EMin= 1.71928611D-01 Quartic linear search produced a step of 1.27724. Iteration 1 RMS(Cart)= 0.04037816 RMS(Int)= 0.00100032 Iteration 2 RMS(Cart)= 0.00114594 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.83D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68204 -0.00791 -0.01593 -0.00180 -0.01773 2.66431 R2 2.70511 -0.01939 -0.04909 -0.00021 -0.04931 2.65580 A1 2.30042 0.00636 0.02972 0.02748 0.05720 2.35762 Item Value Threshold Converged? Maximum Force 0.019394 0.000450 NO RMS Force 0.012637 0.000300 NO Maximum Displacement 0.044940 0.001800 NO RMS Displacement 0.040171 0.001200 NO Predicted change in Energy=-7.877524D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.045723 -0.259348 -0.323737 2 8 0 -1.825844 -1.386225 -1.142026 3 8 0 -1.778316 1.116155 -0.431446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.409893 0.000000 3 O 1.405388 2.601747 0.000000 Stoichiometry O2S Framework group CS[SG(O2S)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.268879 0.000000 2 8 0 1.300860 -0.274775 0.000000 3 8 0 -1.300860 -0.262984 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 109.2926606 9.3354265 8.6007759 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 54.2727172669 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: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 3\exercise3_dienophile_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.000000 0.000000 0.007333 Ang= 0.84 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=3.13D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.999666864498E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9869 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001178026 -0.003362149 -0.003519475 2 8 -0.001005978 0.000044220 0.002091847 3 8 -0.000172049 0.003317929 0.001427628 ------------------------------------------------------------------- Cartesian Forces: Max 0.003519475 RMS 0.002199612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004921439 RMS 0.003456430 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -8.11D-04 DEPred=-7.88D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 7.76D-02 DXNew= 5.0454D-01 2.3271D-01 Trust test= 1.03D+00 RLast= 7.76D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 1.00331 R2 -0.14420 0.73728 A1 0.07298 0.19752 0.21800 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.13576 0.75615 1.06668 RFO step: Lambda=-1.09104073D-04 EMin= 1.35760469D-01 Quartic linear search produced a step of 0.11453. Iteration 1 RMS(Cart)= 0.01842497 RMS(Int)= 0.00020148 Iteration 2 RMS(Cart)= 0.00020228 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.64D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66431 -0.00141 -0.00203 -0.00188 -0.00391 2.66040 R2 2.65580 0.00311 -0.00565 0.00186 -0.00378 2.65201 A1 2.35762 0.00492 0.00655 0.02059 0.02714 2.38476 Item Value Threshold Converged? Maximum Force 0.004921 0.000450 NO RMS Force 0.003456 0.000300 NO Maximum Displacement 0.020007 0.001800 NO RMS Displacement 0.018353 0.001200 NO Predicted change in Energy=-6.424366D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.040148 -0.256482 -0.334324 2 8 0 -1.828726 -1.392741 -1.138180 3 8 0 -1.781009 1.119806 -0.424704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.407824 0.000000 3 O 1.403386 2.612321 0.000000 Stoichiometry O2S Framework group CS[SG(O2S)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.259651 0.000000 2 8 0 1.306147 -0.265658 0.000000 3 8 0 -1.306147 -0.253645 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 117.1992004 9.2600112 8.5819443 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 54.2705893699 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: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 3\exercise3_dienophile_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000031 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=2.30D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100066546381 A.U. after 12 cycles NFock= 11 Conv=0.55D-08 -V/T= 0.9869 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000454429 -0.003715888 -0.002139419 2 8 -0.000630554 0.000085210 0.001329766 3 8 0.000176125 0.003630677 0.000809652 ------------------------------------------------------------------- Cartesian Forces: Max 0.003715888 RMS 0.001961659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003540953 RMS 0.002753432 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -9.99D-05 DEPred=-6.42D-05 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 2.77D-02 DXNew= 5.0454D-01 8.3049D-02 Trust test= 1.55D+00 RLast= 2.77D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.99164 R2 -0.10020 0.73724 A1 0.11102 0.07230 0.09470 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07047 0.71947 1.03364 RFO step: Lambda=-2.37146083D-05 EMin= 7.04671146D-02 Quartic linear search produced a step of 1.52602. Iteration 1 RMS(Cart)= 0.02945257 RMS(Int)= 0.00049702 Iteration 2 RMS(Cart)= 0.00048666 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.28D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66040 -0.00092 -0.00597 0.00017 -0.00579 2.65461 R2 2.65201 0.00354 -0.00577 0.00553 -0.00024 2.65177 A1 2.38476 0.00306 0.04142 0.00134 0.04276 2.42752 Item Value Threshold Converged? Maximum Force 0.003541 0.000450 NO RMS Force 0.002753 0.000300 NO Maximum Displacement 0.031499 0.001800 NO RMS Displacement 0.029279 0.001200 NO Predicted change in Energy=-6.042046D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.031527 -0.252965 -0.350993 2 8 0 -1.833290 -1.403496 -1.132230 3 8 0 -1.785066 1.127044 -0.413986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.404760 0.000000 3 O 1.403259 2.630937 0.000000 Stoichiometry O2S Framework group CS[SG(O2S)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.245349 0.000000 2 8 0 1.315467 -0.247497 0.000000 3 8 0 -1.315467 -0.243201 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 131.2584472 9.1294427 8.5357538 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 54.2482077884 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: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 3\exercise3_dienophile_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001381 Ang= -0.16 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=3.69D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100136403987 A.U. after 12 cycles NFock= 11 Conv=0.70D-08 -V/T= 0.9869 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000104308 -0.001401416 -0.000237501 2 8 -0.000074399 0.000273271 0.000241968 3 8 0.000178708 0.001128145 -0.000004467 ------------------------------------------------------------------- Cartesian Forces: Max 0.001401416 RMS 0.000621350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001141041 RMS 0.000696894 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 Update second derivatives using D2CorX and points 2 3 4 5 DE= -6.99D-05 DEPred=-6.04D-05 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 4.32D-02 DXNew= 5.0454D-01 1.2945D-01 Trust test= 1.16D+00 RLast= 4.32D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.98695 R2 -0.10422 0.59302 A1 0.12011 0.04534 0.08483 ITU= 1 1 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.06254 0.57741 1.02485 RFO step: Lambda=-1.78944410D-06 EMin= 6.25366264D-02 Quartic linear search produced a step of 0.06615. Iteration 1 RMS(Cart)= 0.00136520 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.01D-16 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65461 -0.00037 -0.00038 0.00002 -0.00036 2.65425 R2 2.65177 0.00114 -0.00002 0.00177 0.00176 2.65353 A1 2.42752 0.00014 0.00283 -0.00145 0.00138 2.42890 Item Value Threshold Converged? Maximum Force 0.001141 0.000450 NO RMS Force 0.000697 0.000300 NO Maximum Displacement 0.001506 0.001800 YES RMS Displacement 0.001365 0.001200 NO Predicted change in Energy=-1.151290D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.031299 -0.253209 -0.351542 2 8 0 -1.833449 -1.404048 -1.132082 3 8 0 -1.785135 1.127840 -0.413585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.404570 0.000000 3 O 1.404188 2.632305 0.000000 Stoichiometry O2S Framework group CS[SG(O2S)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.244961 0.000000 2 8 0 1.316153 -0.245509 0.000000 3 8 0 -1.316153 -0.244412 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 131.6751306 9.1199552 8.5292131 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 54.2419254736 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: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 3\exercise3_dienophile_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000569 Ang= -0.07 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=9.68D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100137681364 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 0.9869 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000005511 -0.000340176 -0.000121321 2 8 -0.000031613 0.000234099 0.000140945 3 8 0.000026103 0.000106077 -0.000019624 ------------------------------------------------------------------- Cartesian Forces: Max 0.000340176 RMS 0.000155797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000274588 RMS 0.000172570 Search for a local minimum. Step number 6 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -1.28D-06 DEPred=-1.15D-06 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 2.26D-03 DXNew= 5.0454D-01 6.7805D-03 Trust test= 1.11D+00 RLast= 2.26D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.93533 R2 0.02694 0.54619 A1 0.14040 0.05951 0.09214 ITU= 1 1 1 1 Eigenvalues --- 0.06322 0.54918 0.96126 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-9.74272525D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.11039 -0.11039 Iteration 1 RMS(Cart)= 0.00019988 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.55D-16 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65425 -0.00027 -0.00004 -0.00023 -0.00027 2.65399 R2 2.65353 0.00011 0.00019 0.00004 0.00024 2.65377 A1 2.42890 -0.00004 0.00015 -0.00037 -0.00022 2.42868 Item Value Threshold Converged? Maximum Force 0.000275 0.000450 YES RMS Force 0.000173 0.000300 YES Maximum Displacement 0.000207 0.001800 YES RMS Displacement 0.000200 0.001200 YES Predicted change in Energy=-5.455505D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4046 -DE/DX = -0.0003 ! ! R2 R(1,3) 1.4042 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 139.1657 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.031299 -0.253209 -0.351542 2 8 0 -1.833449 -1.404048 -1.132082 3 8 0 -1.785135 1.127840 -0.413585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.404570 0.000000 3 O 1.404188 2.632305 0.000000 Stoichiometry O2S Framework group CS[SG(O2S)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.244961 0.000000 2 8 0 1.316153 -0.245509 0.000000 3 8 0 -1.316153 -0.244412 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 131.6751306 9.1199552 8.5292131 ********************************************************************** 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 -- -1.19670 -1.12963 -0.74432 -0.56852 -0.55393 Alpha occ. eigenvalues -- -0.54778 -0.44870 -0.44784 -0.36034 Alpha virt. eigenvalues -- -0.02179 0.00735 0.10701 0.30009 0.30765 Alpha virt. eigenvalues -- 0.31068 0.32315 0.34853 Condensed to atoms (all electrons): 1 2 3 1 S 4.870564 0.000000 0.000000 2 O 0.000000 6.564818 0.000000 3 O 0.000000 0.000000 6.564618 Mulliken charges: 1 1 S 1.129436 2 O -0.564818 3 O -0.564618 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.129436 2 O -0.564818 3 O -0.564618 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0012 Y= 1.9696 Z= 0.0000 Tot= 1.9696 N-N= 5.424192547359D+01 E-N=-8.904344653853D+01 KE=-7.645172627066D+00 Symmetry A' KE=-6.539300452474D+00 Symmetry A" KE=-1.105872174592D+00 1|1| IMPERIAL COLLEGE-CHWS-268|FOpt|RPM6|ZDO|O2S1|EJR15|14-Dec-2017|0| |# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine||exe rcise3_dienophile_pm6||0,1|S,-2.031299141,-0.2532089078,-0.3515421854| O,-1.8334485457,-1.4040484166,-1.1320815997|O,-1.7851353134,1.12784032 44,-0.4135852149||Version=EM64W-G09RevD.01|State=1-A'|HF=-0.1001377|RM SD=4.596e-009|RMSF=1.558e-004|Dipole=-0.3511432,-0.1815997,0.6664939|P G=CS [SG(O2S1)]||@ YOU CANNOT THROW TO THE GROUND THE LETTERS OF THE GREEK ALPHABET AND PICK UP THE ILIAD. - RUFUS CHOATE, 1799-1859 Job cpu time: 0 days 0 hours 1 minutes 37.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 12:45:14 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: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 3\exercise3_dienophile_pm6.chk" ------------------------ exercise3_dienophile_pm6 ------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. S,0,-2.031299141,-0.2532089078,-0.3515421854 O,0,-1.8334485457,-1.4040484166,-1.1320815997 O,0,-1.7851353134,1.1278403244,-0.4135852149 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4046 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4042 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 139.1657 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.031299 -0.253209 -0.351542 2 8 0 -1.833449 -1.404048 -1.132082 3 8 0 -1.785135 1.127840 -0.413585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.404570 0.000000 3 O 1.404188 2.632305 0.000000 Stoichiometry O2S Framework group CS[SG(O2S)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.244961 0.000000 2 8 0 1.316153 -0.245509 0.000000 3 8 0 -1.316153 -0.244412 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 131.6751306 9.1199552 8.5292131 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 54.2419254736 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: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 3\exercise3_dienophile_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) = -0.100137681364 A.U. after 2 cycles NFock= 1 Conv=0.52D-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=6.32D-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=1.53D-06 Max=6.85D-06 NDo= 12 LinEq1: Iter= 8 NonCon= 8 RMS=4.27D-07 Max=1.52D-06 NDo= 12 LinEq1: Iter= 9 NonCon= 7 RMS=7.15D-08 Max=2.81D-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 -- -1.19670 -1.12963 -0.74432 -0.56852 -0.55393 Alpha occ. eigenvalues -- -0.54778 -0.44870 -0.44784 -0.36034 Alpha virt. eigenvalues -- -0.02179 0.00735 0.10701 0.30009 0.30765 Alpha virt. eigenvalues -- 0.31068 0.32315 0.34853 Condensed to atoms (all electrons): 1 2 3 1 S 4.870564 0.000000 0.000000 2 O 0.000000 6.564818 0.000000 3 O 0.000000 0.000000 6.564618 Mulliken charges: 1 1 S 1.129436 2 O -0.564818 3 O -0.564618 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.129436 2 O -0.564818 3 O -0.564618 APT charges: 1 1 S 1.263820 2 O -0.632068 3 O -0.631751 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.263820 2 O -0.632068 3 O -0.631751 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0012 Y= 1.9696 Z= 0.0000 Tot= 1.9696 N-N= 5.424192547359D+01 E-N=-8.904344653638D+01 KE=-7.645172627260D+00 Symmetry A' KE=-6.539300452149D+00 Symmetry A" KE=-1.105872175111D+00 Exact polarizability: 44.181 -0.019 10.188 0.000 0.000 7.694 Approx polarizability: 50.696 -0.021 8.649 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 --- -10.8550 -0.0013 -0.0010 0.0017 7.3469 14.8547 Low frequencies --- 224.4283 992.5166 1284.1713 Diagonal vibrational polarizability: 3.4255169 34.1480464 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 -- 224.4270 992.5166 1284.1713 Red. masses -- 20.3597 16.5845 20.8740 Frc consts -- 0.6042 9.6256 20.2816 IR Inten -- 63.0970 15.9420 209.9117 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.52 0.00 0.00 0.19 0.00 0.55 0.00 0.00 2 8 -0.30 -0.52 0.00 0.67 -0.19 0.00 -0.55 0.21 0.00 3 8 0.30 -0.52 0.00 -0.67 -0.19 0.00 -0.55 -0.21 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 8 and mass 15.99491 Molecular mass: 63.96190 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 13.70601 197.88926 211.59528 X 1.00000 0.00045 0.00000 Y -0.00045 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 6.31940 0.43769 0.40934 Rotational constants (GHZ): 131.67513 9.11996 8.52921 Zero-point vibrational energy 14960.0 (Joules/Mol) 3.57552 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 322.90 1428.01 1847.63 (Kelvin) Zero-point correction= 0.005698 (Hartree/Particle) Thermal correction to Energy= 0.009104 Thermal correction to Enthalpy= 0.010048 Thermal correction to Gibbs Free Energy= -0.019131 Sum of electronic and zero-point Energies= -0.094440 Sum of electronic and thermal Energies= -0.091034 Sum of electronic and thermal Enthalpies= -0.090090 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 20.978 Vibrational 3.935 2.345 2.049 Vibration 1 0.649 1.804 1.923 Q Log10(Q) Ln(Q) Total Bot 0.630609D+09 8.799760 20.262197 Total V=0 0.263411D+12 11.420634 26.296981 Vib (Bot) 0.365727D-02 -2.436843 -5.611039 Vib (Bot) 1 0.879723D+00 -0.055654 -0.128149 Vib (V=0) 0.152767D+01 0.184031 0.423746 Vib (V=0) 1 0.151189D+01 0.179519 0.413357 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.201065D+08 7.303337 16.816555 Rotational 0.857563D+04 3.933266 9.056680 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000005511 -0.000340177 -0.000121322 2 8 -0.000031613 0.000234100 0.000140946 3 8 0.000026102 0.000106077 -0.000019624 ------------------------------------------------------------------- Cartesian Forces: Max 0.000340177 RMS 0.000155798 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000274589 RMS 0.000172571 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 0.54083 R2 0.00992 0.54162 A1 0.05941 0.05947 0.07077 ITU= 0 Eigenvalues --- 0.05649 0.53130 0.56543 Angle between quadratic step and forces= 32.19 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00038901 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.61D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65425 -0.00027 0.00000 -0.00046 -0.00046 2.65379 R2 2.65353 0.00011 0.00000 0.00026 0.00026 2.65379 A1 2.42890 -0.00004 0.00000 -0.00044 -0.00044 2.42846 Item Value Threshold Converged? Maximum Force 0.000275 0.000450 YES RMS Force 0.000173 0.000300 YES Maximum Displacement 0.000438 0.001800 YES RMS Displacement 0.000389 0.001200 YES Predicted change in Energy=-8.758787D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4046 -DE/DX = -0.0003 ! ! R2 R(1,3) 1.4042 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 139.1657 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-268|Freq|RPM6|ZDO|O2S1|EJR15|14-Dec-2017|0| |#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||exerci se3_dienophile_pm6||0,1|S,-2.031299141,-0.2532089078,-0.3515421854|O,- 1.8334485457,-1.4040484166,-1.1320815997|O,-1.7851353134,1.1278403244, -0.4135852149||Version=EM64W-G09RevD.01|State=1-A'|HF=-0.1001377|RMSD= 5.173e-010|RMSF=1.558e-004|ZeroPoint=0.005698|Thermal=0.0091038|Dipole =-0.3511432,-0.1815997,0.6664939|DipoleDeriv=0.888294,0.0509408,-0.116 0966,0.0507018,1.7739268,0.2022595,-0.1161738,0.2017659,1.1292383,-0.4 417695,0.0760421,0.0857744,0.003368,-0.8202772,-0.1388614,0.062287,-0. 2889487,-0.6341567,-0.4465223,-0.1269833,0.0303232,-0.0540703,-0.95365 ,-0.0633981,0.0538878,0.0871825,-0.495081|Polar=8.2179654,0.9082268,41 .5867575,-0.7895778,9.0781746,12.2581046|HyperPolar=0.9234559,-2.00403 92,-39.0777749,-59.0033593,1.4966987,-7.7575834,61.3060532,-8.4614853, 36.9444137,25.6918512|PG=CS [SG(O2S1)]|NImag=0||0.02312171,0.02843866, 0.86972424,-0.03850060,0.22234237,0.15139885,-0.00901286,0.06210746,0. 03850639,0.00997602,0.04744514,-0.36361024,-0.21547020,-0.05384772,0.3 8661186,0.03376772,-0.24575099,-0.14924782,-0.03780654,0.23612364,0.15 448686,-0.01410894,-0.09054615,-0.00000569,-0.00096311,0.00640264,0.00 403879,0.01507210,-0.07588382,-0.50611386,-0.00687207,-0.00825972,-0.0 2300166,0.00962727,0.08414350,0.52911542,0.00473298,0.02340872,-0.0021 5125,-0.00069990,-0.02065358,-0.00523897,-0.00403315,-0.00275517,0.007 39036||-0.00000551,0.00034018,0.00012132,0.00003161,-0.00023410,-0.000 14095,-0.00002610,-0.00010608,0.00001962|||@ MY DESCRIPTION OF EXPERIENCE IS NOT WHAT HAPPENS TO A MAN. EXPERIENCE IS WHAT A MAN DOES WITH WHAT HAPPENS TO HIM. - CHUCK KNOX, SEATTLE SEAHAWKS, 1985 Job cpu time: 0 days 0 hours 0 minutes 30.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 12:45:44 2017.