Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9188. 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 05-Dec-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\dieneophile.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -3.81093 0.97351 0.11023 O -3.34425 1.63347 1.25332 O -3.34428 -0.34643 0.11023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4 estimate D2E/DX2 ! ! R2 R(1,3) 1.4 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.810930 0.973511 0.110227 2 8 0 -3.344255 1.633471 1.253322 3 8 0 -3.344279 -0.346427 0.110227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.400000 0.000000 3 O 1.400000 2.286190 0.000000 Stoichiometry O2S Framework group C2V[C2(S),SGV(O2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.404145 2 8 0 0.000000 1.143095 -0.404145 3 8 0 0.000000 -1.143095 -0.404145 --------------------------------------------------------------------- Rotational constants (GHZ): 48.3749853 12.0903968 9.6728533 Standard basis: VSTO-6G (5D, 7F) There are 8 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 3 symmetry adapted cartesian basis functions of B1 symmetry. There are 5 symmetry adapted cartesian basis functions of B2 symmetry. There are 7 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 3 symmetry adapted basis functions of B1 symmetry. There are 5 symmetry adapted basis functions of B2 symmetry. 17 basis functions, 108 primitive gaussians, 18 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 55.0509107574 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= 1.00D+00 NBF= 7 2 3 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 7 2 3 5 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A2) (B1) (A1) (A1) (B2) The electronic state of the initial guess is 1-A1. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872484. 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= 8 J= 2 Cut=1.00D-07 Err=3.21D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.823027356246E-01 A.U. after 14 cycles NFock= 13 Conv=0.33D-08 -V/T= 0.9892 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -1.24465 -1.10072 -0.74381 -0.57680 -0.55202 Alpha occ. eigenvalues -- -0.54762 -0.45121 -0.43948 -0.37256 Alpha virt. eigenvalues -- -0.02839 0.04115 0.05021 0.25523 0.26587 Alpha virt. eigenvalues -- 0.26916 0.27945 0.31975 Condensed to atoms (all electrons): 1 2 3 1 S 4.762496 0.000000 0.000000 2 O 0.000000 6.618752 0.000000 3 O 0.000000 0.000000 6.618752 Mulliken charges: 1 1 S 1.237504 2 O -0.618752 3 O -0.618752 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.237504 2 O -0.618752 3 O -0.618752 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 4.1517 Tot= 4.1517 N-N= 5.505091075741D+01 E-N=-9.055617681828D+01 KE=-7.652529667350D+00 Symmetry A1 KE=-3.900219336886D+00 Symmetry A2 KE=-4.308874600566D-01 Symmetry B1 KE=-6.759583633366D-01 Symmetry B2 KE=-2.645464507070D+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 -0.000422377 0.000298673 -0.000517308 2 8 0.000211798 0.049962262 0.029190611 3 8 0.000210578 -0.050260935 -0.028673303 ------------------------------------------------------------------- Cartesian Forces: Max 0.050260935 RMS 0.027278937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.087593919 RMS 0.063710285 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 1.22235 R2 0.00000 1.22235 A1 0.00000 0.00000 0.25000 ITU= 0 Eigenvalues --- 0.25000 1.22235 1.22235 RFO step: Lambda=-3.09079952D-02 EMin= 2.50000000D-01 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.948 Iteration 1 RMS(Cart)= 0.17234717 RMS(Int)= 0.05957313 Iteration 2 RMS(Cart)= 0.07528943 RMS(Int)= 0.00286509 Iteration 3 RMS(Cart)= 0.00278568 RMS(Int)= 0.00000028 Iteration 4 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.67D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64562 0.04746 0.00000 0.03591 0.03591 2.68152 R2 2.64562 0.04746 0.00000 0.03591 0.03591 2.68152 A1 1.91063 0.08759 0.00000 0.29567 0.29567 2.20630 Item Value Threshold Converged? Maximum Force 0.087594 0.000450 NO RMS Force 0.063710 0.000300 NO Maximum Displacement 0.245562 0.001800 NO RMS Displacement 0.242706 0.001200 NO Predicted change in Energy=-1.680339D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.746026 0.927616 0.189719 2 8 0 -3.376705 1.763417 1.275352 3 8 0 -3.376732 -0.430478 0.008706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.419000 0.000000 3 O 1.419000 2.533292 0.000000 Stoichiometry O2S Framework group C2V[C2(S),SGV(O2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.319832 2 8 0 0.000000 1.266646 -0.319832 3 8 0 0.000000 -1.266646 -0.319832 --------------------------------------------------------------------- Rotational constants (GHZ): 77.2418595 9.8467899 8.7334500 Standard basis: VSTO-6G (5D, 7F) There are 8 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 3 symmetry adapted cartesian basis functions of B1 symmetry. There are 5 symmetry adapted cartesian basis functions of B2 symmetry. There are 7 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 3 symmetry adapted basis functions of B1 symmetry. There are 5 symmetry adapted basis functions of B2 symmetry. 17 basis functions, 108 primitive gaussians, 18 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 54.3076039025 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= 1.00D+00 NBF= 7 2 3 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 7 2 3 5 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\dieneophile.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 (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872484. 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= 8 J= 2 Cut=1.00D-07 Err=6.26D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.982347605187E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9871 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 0.007976956 -0.005640708 0.009769821 2 8 -0.003988456 0.004610406 -0.003851423 3 8 -0.003988500 0.001030302 -0.005918398 ------------------------------------------------------------------- Cartesian Forces: Max 0.009769821 RMS 0.005724150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019034357 RMS 0.011038237 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= -1.59D-02 DEPred=-1.68D-02 R= 9.48D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.48D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 1.24520 R2 0.02286 1.24520 A1 0.01081 0.01081 0.22925 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.22903 1.22235 1.26828 RFO step: Lambda=-8.25804789D-04 EMin= 2.29027382D-01 Quartic linear search produced a step of 0.44686. Iteration 1 RMS(Cart)= 0.11623877 RMS(Int)= 0.00661636 Iteration 2 RMS(Cart)= 0.00608804 RMS(Int)= 0.00000135 Iteration 3 RMS(Cart)= 0.00000173 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.46D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68152 -0.00127 0.01604 -0.01676 -0.00072 2.68080 R2 2.68152 -0.00127 0.01604 -0.01676 -0.00072 2.68080 A1 2.20630 0.01903 0.13213 0.02376 0.15588 2.36219 Item Value Threshold Converged? Maximum Force 0.019034 0.000450 NO RMS Force 0.011038 0.000300 NO Maximum Displacement 0.100540 0.001800 NO RMS Displacement 0.114023 0.001200 NO Predicted change in Energy=-1.853635D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.707262 0.900205 0.237194 2 8 0 -3.396087 1.816621 1.274419 3 8 0 -3.396114 -0.456271 -0.037836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.418620 0.000000 3 O 1.418620 2.624510 0.000000 Stoichiometry O2S Framework group C2V[C2(S),SGV(O2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.269476 2 8 0 0.000000 1.312255 -0.269476 3 8 0 0.000000 -1.312255 -0.269476 --------------------------------------------------------------------- Rotational constants (GHZ): 108.8064716 9.1742158 8.4608259 Standard basis: VSTO-6G (5D, 7F) There are 8 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 3 symmetry adapted cartesian basis functions of B1 symmetry. There are 5 symmetry adapted cartesian basis functions of B2 symmetry. There are 7 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 3 symmetry adapted basis functions of B1 symmetry. There are 5 symmetry adapted basis functions of B2 symmetry. 17 basis functions, 108 primitive gaussians, 18 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 54.1226117521 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= 1.00D+00 NBF= 7 2 3 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 7 2 3 5 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\dieneophile.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 (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872484. 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= 8 J= 2 Cut=1.00D-07 Err=2.52D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.997863071254E-01 A.U. after 12 cycles NFock= 11 Conv=0.91D-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 0.005481610 -0.003876186 0.006713632 2 8 -0.002740906 -0.006360137 -0.008147803 3 8 -0.002740704 0.010236322 0.001434171 ------------------------------------------------------------------- Cartesian Forces: Max 0.010236322 RMS 0.005952095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010667080 RMS 0.008786856 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= -1.55D-03 DEPred=-1.85D-04 R= 8.37D+00 TightC=F SS= 1.41D+00 RLast= 1.56D-01 DXNew= 8.4853D-01 4.6766D-01 Trust test= 8.37D+00 RLast= 1.56D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 1.30731 R2 0.08497 1.30731 A1 0.06671 0.06671 0.10981 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.10290 1.22235 1.39918 RFO step: Lambda=-2.25406700D-04 EMin= 1.02903918D-01 Quartic linear search produced a step of 0.16528. Iteration 1 RMS(Cart)= 0.02403384 RMS(Int)= 0.00036231 Iteration 2 RMS(Cart)= 0.00037961 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.22D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68080 -0.01067 -0.00012 -0.00927 -0.00939 2.67142 R2 2.68080 -0.01067 -0.00012 -0.00927 -0.00939 2.67142 A1 2.36219 0.00201 0.02576 0.01021 0.03598 2.39816 Item Value Threshold Converged? Maximum Force 0.010667 0.000450 NO RMS Force 0.008787 0.000300 NO Maximum Displacement 0.022712 0.001800 NO RMS Displacement 0.023915 0.001200 NO Predicted change in Energy=-1.240072D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.697449 0.893266 0.249213 2 8 0 -3.400993 1.824294 1.270837 3 8 0 -3.401021 -0.457005 -0.046273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.413653 0.000000 3 O 1.413653 2.634218 0.000000 Stoichiometry O2S Framework group C2V[C2(S),SGV(O2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.256729 2 8 0 0.000000 1.317109 -0.256729 3 8 0 0.000000 -1.317109 -0.256729 --------------------------------------------------------------------- Rotational constants (GHZ): 119.8799975 9.1067167 8.4637645 Standard basis: VSTO-6G (5D, 7F) There are 8 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 3 symmetry adapted cartesian basis functions of B1 symmetry. There are 5 symmetry adapted cartesian basis functions of B2 symmetry. There are 7 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 3 symmetry adapted basis functions of B1 symmetry. There are 5 symmetry adapted basis functions of B2 symmetry. 17 basis functions, 108 primitive gaussians, 18 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 54.1499503718 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= 1.00D+00 NBF= 7 2 3 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 7 2 3 5 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\dieneophile.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 (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872484. 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= 8 J= 2 Cut=1.00D-07 Err=3.96D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.999978465677E-01 A.U. after 12 cycles NFock= 11 Conv=0.29D-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 0.003331904 -0.002356074 0.004080767 2 8 -0.001666028 -0.005083736 -0.005655621 3 8 -0.001665876 0.007439810 0.001574854 ------------------------------------------------------------------- Cartesian Forces: Max 0.007439810 RMS 0.004143502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007784741 RMS 0.006356940 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= -2.12D-04 DEPred=-1.24D-04 R= 1.71D+00 TightC=F SS= 1.41D+00 RLast= 3.83D-02 DXNew= 8.4853D-01 1.1504D-01 Trust test= 1.71D+00 RLast= 3.83D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 1.01202 R2 -0.21033 1.01202 A1 0.12904 0.12904 0.11867 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07297 0.84739 1.22235 RFO step: Lambda=-4.46998689D-05 EMin= 7.29693031D-02 Quartic linear search produced a step of 1.40182. Iteration 1 RMS(Cart)= 0.02677492 RMS(Int)= 0.00047046 Iteration 2 RMS(Cart)= 0.00051524 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.24D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67142 -0.00778 -0.01316 -0.00320 -0.01636 2.65506 R2 2.67142 -0.00778 -0.01316 -0.00320 -0.01636 2.65506 A1 2.39816 0.00017 0.05043 -0.00998 0.04046 2.43862 Item Value Threshold Converged? Maximum Force 0.007785 0.000450 NO RMS Force 0.006357 0.000300 NO Maximum Displacement 0.026480 0.001800 NO RMS Displacement 0.026658 0.001200 NO Predicted change in Energy=-1.205761D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.686008 0.885176 0.263225 2 8 0 -3.406714 1.830062 1.264825 3 8 0 -3.406742 -0.454683 -0.054274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.404998 0.000000 3 O 1.404998 2.638198 0.000000 Stoichiometry O2S Framework group C2V[C2(S),SGV(O2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.241866 2 8 0 0.000000 1.319099 -0.241866 3 8 0 0.000000 -1.319099 -0.241866 --------------------------------------------------------------------- Rotational constants (GHZ): 135.0660214 9.0792639 8.5073892 Standard basis: VSTO-6G (5D, 7F) There are 8 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 3 symmetry adapted cartesian basis functions of B1 symmetry. There are 5 symmetry adapted cartesian basis functions of B2 symmetry. There are 7 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 3 symmetry adapted basis functions of B1 symmetry. There are 5 symmetry adapted basis functions of B2 symmetry. 17 basis functions, 108 primitive gaussians, 18 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 54.2242107942 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= 1.00D+00 NBF= 7 2 3 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 7 2 3 5 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\dieneophile.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 (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872484. 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= 8 J= 2 Cut=1.00D-07 Err=3.73D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100131736455 A.U. after 12 cycles NFock= 11 Conv=0.27D-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 0.000166999 -0.000118089 0.000204533 2 8 -0.000083514 -0.001094102 -0.000768036 3 8 -0.000083485 0.001212191 0.000563503 ------------------------------------------------------------------- Cartesian Forces: Max 0.001212191 RMS 0.000638705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001299925 RMS 0.001170968 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 5 DE= -1.34D-04 DEPred=-1.21D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 4.66D-02 DXNew= 8.4853D-01 1.3981D-01 Trust test= 1.11D+00 RLast= 4.66D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.93017 R2 -0.29218 0.93017 A1 0.09764 0.09764 0.10424 ITU= 1 1 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.07063 0.67160 1.22235 RFO step: Lambda=-7.84651952D-06 EMin= 7.06328557D-02 Quartic linear search produced a step of 0.03160. Iteration 1 RMS(Cart)= 0.00463856 RMS(Int)= 0.00001029 Iteration 2 RMS(Cart)= 0.00000929 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.08D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65506 -0.00130 -0.00052 -0.00058 -0.00110 2.65396 R2 2.65506 -0.00130 -0.00052 -0.00058 -0.00110 2.65396 A1 2.43862 -0.00086 0.00128 -0.00741 -0.00613 2.43249 Item Value Threshold Converged? Maximum Force 0.001300 0.000450 NO RMS Force 0.001171 0.000300 NO Maximum Displacement 0.004317 0.001800 NO RMS Displacement 0.004642 0.001200 NO Predicted change in Energy=-4.063863D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.687485 0.886220 0.261416 2 8 0 -3.405975 1.827778 1.264712 3 8 0 -3.406003 -0.453443 -0.052352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.404415 0.000000 3 O 1.404415 2.634128 0.000000 Stoichiometry O2S Framework group C2V[C2(S),SGV(O2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.243785 2 8 0 0.000000 1.317064 -0.243785 3 8 0 0.000000 -1.317064 -0.243785 --------------------------------------------------------------------- Rotational constants (GHZ): 132.9482278 9.1073425 8.5234605 Standard basis: VSTO-6G (5D, 7F) There are 8 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 3 symmetry adapted cartesian basis functions of B1 symmetry. There are 5 symmetry adapted cartesian basis functions of B2 symmetry. There are 7 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 3 symmetry adapted basis functions of B1 symmetry. There are 5 symmetry adapted basis functions of B2 symmetry. 17 basis functions, 108 primitive gaussians, 18 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 54.2379272955 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= 1.00D+00 NBF= 7 2 3 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 7 2 3 5 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\dieneophile.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 (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872484. 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= 8 J= 2 Cut=1.00D-07 Err=8.48D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100137097874 A.U. after 11 cycles NFock= 10 Conv=0.20D-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 0.000009419 -0.000006661 0.000011537 2 8 -0.000004713 -0.000301455 -0.000181736 3 8 -0.000004706 0.000308116 0.000170200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000308116 RMS 0.000166038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000332878 RMS 0.000323527 Search for a local minimum. Step number 6 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 6 DE= -5.36D-06 DEPred=-4.06D-06 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 6.32D-03 DXNew= 8.4853D-01 1.8970D-02 Trust test= 1.32D+00 RLast= 6.32D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.89405 R2 -0.32829 0.89405 A1 0.05613 0.05613 0.07001 ITU= 1 1 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.05761 0.57816 1.22235 RFO step: Lambda=-1.22923294D-07 EMin= 5.76117651D-02 Quartic linear search produced a step of 0.46551. Iteration 1 RMS(Cart)= 0.00282433 RMS(Int)= 0.00000428 Iteration 2 RMS(Cart)= 0.00000403 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.13D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65396 -0.00033 -0.00051 0.00032 -0.00019 2.65377 R2 2.65396 -0.00033 -0.00051 0.00032 -0.00019 2.65377 A1 2.43249 -0.00030 -0.00285 -0.00112 -0.00397 2.42852 Item Value Threshold Converged? Maximum Force 0.000333 0.000450 YES RMS Force 0.000324 0.000300 NO Maximum Displacement 0.002409 0.001800 NO RMS Displacement 0.002826 0.001200 NO Predicted change in Energy=-6.764018D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.688478 0.886922 0.260201 2 8 0 -3.405479 1.826503 1.264787 3 8 0 -3.405507 -0.452871 -0.051211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.404313 0.000000 3 O 1.404313 2.631995 0.000000 Stoichiometry O2S Framework group C2V[C2(S),SGV(O2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.245074 2 8 0 0.000000 1.315997 -0.245074 3 8 0 0.000000 -1.315997 -0.245074 --------------------------------------------------------------------- Rotational constants (GHZ): 131.5529946 9.1221098 8.5305844 Standard basis: VSTO-6G (5D, 7F) There are 8 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 3 symmetry adapted cartesian basis functions of B1 symmetry. There are 5 symmetry adapted cartesian basis functions of B2 symmetry. There are 7 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 3 symmetry adapted basis functions of B1 symmetry. There are 5 symmetry adapted basis functions of B2 symmetry. 17 basis functions, 108 primitive gaussians, 18 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 54.2431828252 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= 1.00D+00 NBF= 7 2 3 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 7 2 3 5 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\dieneophile.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 (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872484. 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= 8 J= 2 Cut=1.00D-07 Err=5.14D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100137768658 A.U. after 10 cycles NFock= 9 Conv=0.85D-08 -V/T= 0.9869 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004400 0.000003111 -0.000005389 2 8 0.000002200 0.000005762 0.000006919 3 8 0.000002200 -0.000008873 -0.000001530 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008873 RMS 0.000005054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009248 RMS 0.000007611 Search for a local minimum. Step number 7 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 4 5 6 7 DE= -6.71D-07 DEPred=-6.76D-07 R= 9.92D-01 Trust test= 9.92D-01 RLast= 3.98D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.88985 R2 -0.33250 0.88985 A1 0.05906 0.05906 0.07038 ITU= 0 1 1 1 Eigenvalues --- 0.05645 0.57128 1.22235 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.00224 -0.00224 Iteration 1 RMS(Cart)= 0.00004081 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.61D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65377 0.00001 0.00000 0.00002 0.00002 2.65379 R2 2.65377 0.00001 0.00000 0.00002 0.00002 2.65379 A1 2.42852 0.00000 -0.00001 -0.00005 -0.00006 2.42846 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000040 0.001800 YES RMS Displacement 0.000041 0.001200 YES Predicted change in Energy=-2.660552D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4043 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4043 -DE/DX = 0.0 ! ! A1 A(2,1,3) 139.1439 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.688478 0.886922 0.260201 2 8 0 -3.405479 1.826503 1.264787 3 8 0 -3.405507 -0.452871 -0.051211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.404313 0.000000 3 O 1.404313 2.631995 0.000000 Stoichiometry O2S Framework group C2V[C2(S),SGV(O2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.245074 2 8 0 0.000000 1.315997 -0.245074 3 8 0 0.000000 -1.315997 -0.245074 --------------------------------------------------------------------- Rotational constants (GHZ): 131.5529946 9.1221098 8.5305844 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -1.19678 -1.12966 -0.74430 -0.56855 -0.55394 Alpha occ. eigenvalues -- -0.54778 -0.44872 -0.44786 -0.36034 Alpha virt. eigenvalues -- -0.02178 0.00739 0.10698 0.30010 0.30765 Alpha virt. eigenvalues -- 0.31069 0.32314 0.34855 Condensed to atoms (all electrons): 1 2 3 1 S 4.870491 0.000000 0.000000 2 O 0.000000 6.564754 0.000000 3 O 0.000000 0.000000 6.564754 Mulliken charges: 1 1 S 1.129509 2 O -0.564754 3 O -0.564754 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.129509 2 O -0.564754 3 O -0.564754 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.9407 Tot= 1.9407 N-N= 5.424318282518D+01 E-N=-8.904543211884D+01 KE=-7.645367366246D+00 Symmetry A1 KE=-3.813702331111D+00 Symmetry A2 KE=-4.431979857167D-01 Symmetry B1 KE=-6.627255836502D-01 Symmetry B2 KE=-2.725741465768D+00 1|1| IMPERIAL COLLEGE-CHWS-271|FOpt|RPM6|ZDO|O2S1|DR1615|05-Dec-2017|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|S,-3.6884776118,0.886922083,0.2602007226|O,-3.405478916 3,1.8265032895,1.2647867782|O,-3.4055066641,-0.4528706232,-0.051210894 8||Version=EM64W-G09RevD.01|State=1-A1|HF=-0.1001378|RMSD=8.549e-009|R MSF=5.054e-006|Dipole=-0.4408304,0.3117223,-0.5399094|PG=C02V [C2(S1), SGV(O2)]||@ NOTHING MAKES A PERSON MORE PRODUCTIVE THAN THE LAST MINUTE. Job cpu time: 0 days 0 hours 1 minutes 12.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 05 16:03:17 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\dr1615\Y3 Comp labs\exercise 3 try 2\dieneophile.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. S,0,-3.6884776118,0.886922083,0.2602007226 O,0,-3.4054789163,1.8265032895,1.2647867782 O,0,-3.4055066641,-0.4528706232,-0.0512108948 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4043 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4043 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 139.1439 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.688478 0.886922 0.260201 2 8 0 -3.405479 1.826503 1.264787 3 8 0 -3.405507 -0.452871 -0.051211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.404313 0.000000 3 O 1.404313 2.631995 0.000000 Stoichiometry O2S Framework group C2V[C2(S),SGV(O2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.245074 2 8 0 0.000000 1.315997 -0.245074 3 8 0 0.000000 -1.315997 -0.245074 --------------------------------------------------------------------- Rotational constants (GHZ): 131.5529946 9.1221098 8.5305844 Standard basis: VSTO-6G (5D, 7F) There are 8 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 3 symmetry adapted cartesian basis functions of B1 symmetry. There are 5 symmetry adapted cartesian basis functions of B2 symmetry. There are 7 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 3 symmetry adapted basis functions of B1 symmetry. There are 5 symmetry adapted basis functions of B2 symmetry. 17 basis functions, 108 primitive gaussians, 18 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 54.2431828252 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= 1.00D+00 NBF= 7 2 3 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 7 2 3 5 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\dieneophile.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 (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872484. 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) = -0.100137768658 A.U. after 2 cycles NFock= 1 Conv=0.74D-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=1855126. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. LinEq1: Iter= 0 NonCon= 9 RMS=6.61D-01 Max=3.27D+00 NDo= 9 AX will form 9 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 9 RMS=1.54D-01 Max=1.05D+00 NDo= 9 LinEq1: Iter= 2 NonCon= 9 RMS=2.35D-02 Max=1.18D-01 NDo= 9 LinEq1: Iter= 3 NonCon= 9 RMS=4.32D-03 Max=1.82D-02 NDo= 9 LinEq1: Iter= 4 NonCon= 9 RMS=6.11D-04 Max=3.12D-03 NDo= 9 LinEq1: Iter= 5 NonCon= 9 RMS=6.48D-05 Max=2.94D-04 NDo= 9 LinEq1: Iter= 6 NonCon= 9 RMS=6.25D-06 Max=2.28D-05 NDo= 9 LinEq1: Iter= 7 NonCon= 9 RMS=1.40D-06 Max=4.89D-06 NDo= 9 LinEq1: Iter= 8 NonCon= 5 RMS=2.73D-07 Max=1.10D-06 NDo= 9 LinEq1: Iter= 9 NonCon= 2 RMS=4.03D-08 Max=1.53D-07 NDo= 9 LinEq1: Iter= 10 NonCon= 0 RMS=5.13D-09 Max=1.42D-08 NDo= 9 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 24.44 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 (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -1.19678 -1.12966 -0.74430 -0.56855 -0.55394 Alpha occ. eigenvalues -- -0.54778 -0.44872 -0.44786 -0.36034 Alpha virt. eigenvalues -- -0.02178 0.00739 0.10698 0.30010 0.30765 Alpha virt. eigenvalues -- 0.31069 0.32314 0.34855 Condensed to atoms (all electrons): 1 2 3 1 S 4.870491 0.000000 0.000000 2 O 0.000000 6.564754 0.000000 3 O 0.000000 0.000000 6.564754 Mulliken charges: 1 1 S 1.129509 2 O -0.564754 3 O -0.564754 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.129509 2 O -0.564754 3 O -0.564754 APT charges: 1 1 S 1.168194 2 O -0.584096 3 O -0.584096 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.168194 2 O -0.584096 3 O -0.584096 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.9407 Tot= 1.9407 N-N= 5.424318282518D+01 E-N=-8.904543212191D+01 KE=-7.645367366311D+00 Symmetry A1 KE=-3.813702331903D+00 Symmetry A2 KE=-4.431979851085D-01 Symmetry B1 KE=-6.627255834900D-01 Symmetry B2 KE=-2.725741465809D+00 Exact polarizability: 11.288 0.000 52.570 0.000 0.000 9.463 Approx polarizability: 8.350 0.000 60.489 0.000 0.000 8.523 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.6872 -2.5000 -2.3692 -0.0013 0.0089 0.0119 Low frequencies --- 224.3838 992.7382 1284.3304 Diagonal vibrational polarizability: 0.0000000 3.3446687 39.2531909 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 A1 A1 B2 Frequencies -- 224.3838 992.7382 1284.3304 Red. masses -- 20.3588 16.5851 20.8736 Frc consts -- 0.6039 9.6302 20.2862 IR Inten -- 73.0064 8.4622 205.0093 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.52 0.00 0.00 0.19 0.00 0.55 0.00 2 8 0.00 -0.30 -0.52 0.00 0.67 -0.19 0.00 -0.55 0.21 3 8 0.00 0.30 -0.52 0.00 -0.67 -0.19 0.00 -0.55 -0.21 ------------------- - 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 -- 13.71874 197.84252 211.56126 X 0.00000 0.00000 1.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 6.31354 0.43779 0.40940 Rotational constants (GHZ): 131.55299 9.12211 8.53058 Zero-point vibrational energy 14962.0 (Joules/Mol) 3.57601 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 322.84 1428.33 1847.86 (Kelvin) Zero-point correction= 0.005699 (Hartree/Particle) Thermal correction to Energy= 0.009105 Thermal correction to Enthalpy= 0.010049 Thermal correction to Gibbs Free Energy= -0.018476 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= -0.118614 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 5.713 8.307 60.036 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.386 Rotational 0.889 2.981 19.601 Vibrational 3.936 2.345 2.049 Vibration 1 0.649 1.804 1.923 Q Log10(Q) Ln(Q) Total Bot 0.315162D+09 8.498534 19.568597 Total V=0 0.131753D+12 11.119761 25.604196 Vib (Bot) 0.365464D-02 -2.437155 -5.611757 Vib (Bot) 1 0.879908D+00 -0.055563 -0.127937 Vib (V=0) 0.152782D+01 0.184072 0.423842 Vib (V=0) 1 0.151205D+01 0.179565 0.413464 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.201065D+08 7.303337 16.816555 Rotational 0.428895D+04 3.632351 8.363798 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004400 0.000003111 -0.000005389 2 8 0.000002200 0.000005762 0.000006919 3 8 0.000002200 -0.000008873 -0.000001530 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008873 RMS 0.000005054 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009248 RMS 0.000007611 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 0.54141 R2 0.00994 0.54141 A1 0.05948 0.05948 0.07088 ITU= 0 Eigenvalues --- 0.05658 0.53147 0.56564 Angle between quadratic step and forces= 54.87 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00004108 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.69D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65377 0.00001 0.00000 0.00002 0.00002 2.65379 R2 2.65377 0.00001 0.00000 0.00002 0.00002 2.65379 A1 2.42852 0.00000 0.00000 -0.00006 -0.00006 2.42846 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000041 0.001800 YES RMS Displacement 0.000041 0.001200 YES Predicted change in Energy=-2.695652D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4043 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4043 -DE/DX = 0.0 ! ! A1 A(2,1,3) 139.1439 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-271|Freq|RPM6|ZDO|O2S1|DR1615|05-Dec-2017|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|S,-3.6884776118,0.886922083,0.2602007226|O,-3.4054 789163,1.8265032895,1.2647867782|O,-3.4055066641,-0.4528706232,-0.0512 108948||Version=EM64W-G09RevD.01|State=1-A1|HF=-0.1001378|RMSD=7.426e- 010|RMSF=5.054e-006|ZeroPoint=0.0056987|Thermal=0.0091046|Dipole=-0.44 08304,0.3117223,-0.5399094|DipoleDeriv=0.7739702,-0.1343446,0.2327126, -0.1343446,1.5659704,0.3475553,0.2327126,0.3475553,1.164642,-0.3869857 ,-0.1069086,-0.2168621,0.0911775,-0.6768614,-0.0733095,-0.1025009,-0.3 967842,-0.6884421,-0.386982,0.2412537,-0.0158513,0.0431676,-0.8891086, -0.2742465,-0.1302125,0.0492282,-0.4761985|Polar=10.6795942,0.4306354, 41.9450918,-0.7449988,18.4024737,20.6957837|HyperPolar=6.9538302,-0.94 26696,-37.4538618,78.4090634,1.6305005,-21.5395283,-13.5990361,-12.583 9406,-47.0006236,-40.7987966|PG=C02V [C2(S1),SGV(O2)]|NImag=0||0.03700 633,-0.02616544,0.71859106,0.04533875,0.37214122,0.28887846,-0.0185051 4,-0.07383307,-0.07285171,0.02004253,-0.05683994,-0.24839005,-0.236225 23,0.06424982,0.26761945,-0.06304106,-0.26397501,-0.25534283,0.0698289 7,0.25942705,0.26380219,-0.01850132,0.09999857,0.02751285,-0.00153733, -0.00740997,-0.00678789,0.02003871,0.08300544,-0.47020095,-0.13591584, 0.00958320,-0.01922935,0.00454787,-0.09258860,0.48943021,0.01770220,-0 .10816606,-0.03353576,0.00302278,-0.02320198,-0.00845936,-0.02072489,0 .13136796,0.04199524||0.00000440,-0.00000311,0.00000539,-0.00000220,-0 .00000576,-0.00000692,-0.00000220,0.00000887,0.00000153|||@ THE GREAT THING ABOUT BEING IMPERFECT IS THE JOY IT BRINGS OTHERS. -- SIGN OUTSIDE LAKE AGASSIZ JR. HIGH SCHOOL, FARGO, N.D. Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 05 16:03:35 2017.