Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3196. 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 13-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\New f older\SO2_OPT_PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,noeigen) freq pm6 geom=connectivity integral=grid=ultraf ine ---------------------------------------------------------------------- 1/10=4,11=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=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,11=1,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -2.28125 -1.875 0. O -3.75085 -1.875 0. O -0.94446 -1.75955 -0.59948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4696 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4696 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 155.4544 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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 -2.281250 -1.875000 0.000000 2 8 0 -3.750850 -1.875000 0.000000 3 8 0 -0.944457 -1.759547 -0.599481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.469600 0.000000 3 O 1.469600 2.872029 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 0.156194 2 8 0 0.000000 1.436015 -0.156194 3 8 0 0.000000 -1.436015 -0.156194 --------------------------------------------------------------------- Rotational constants (GHZ): 323.8675766 7.6610370 7.4840040 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 53.1877039328 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) (B2) (B1) (A1) (A2) (B2) (A1) Virtual (B1) (A1) (B1) (A1) (B2) (A2) (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=1872442. 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= 2 I= 9 J= 6 Cut=1.00D-07 Err=2.67D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.872246102675E-01 A.U. after 15 cycles NFock= 14 Conv=0.25D-08 -V/T= 0.9883 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 nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1855075. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. LinEq1: Iter= 0 NonCon= 6 RMS=4.71D-02 Max=2.60D-01 NDo= 6 AX will form 9 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 6 RMS=2.44D-02 Max=1.69D-01 NDo= 9 LinEq1: Iter= 2 NonCon= 6 RMS=3.37D-03 Max=1.31D-02 NDo= 9 LinEq1: Iter= 3 NonCon= 6 RMS=8.82D-04 Max=3.39D-03 NDo= 9 LinEq1: Iter= 4 NonCon= 6 RMS=2.18D-04 Max=8.29D-04 NDo= 9 LinEq1: Iter= 5 NonCon= 6 RMS=3.81D-05 Max=1.59D-04 NDo= 9 LinEq1: Iter= 6 NonCon= 6 RMS=7.20D-06 Max=2.70D-05 NDo= 9 LinEq1: Iter= 7 NonCon= 6 RMS=1.48D-06 Max=6.43D-06 NDo= 9 LinEq1: Iter= 8 NonCon= 4 RMS=2.36D-07 Max=8.05D-07 NDo= 9 LinEq1: Iter= 9 NonCon= 2 RMS=4.16D-08 Max=1.89D-07 NDo= 9 LinEq1: Iter= 10 NonCon= 0 RMS=5.88D-09 Max=2.32D-08 NDo= 9 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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) (B2) (B1) (A1) (B2) (A2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -1.12937 -1.09829 -0.75755 -0.55510 -0.54320 Alpha occ. eigenvalues -- -0.53722 -0.43043 -0.43023 -0.36239 Alpha virt. eigenvalues -- -0.03750 -0.02570 0.11642 0.27949 0.29691 Alpha virt. eigenvalues -- 0.29715 0.31865 0.32758 Condensed to atoms (all electrons): 1 2 3 1 S 4.912043 0.000000 0.000000 2 O 0.000000 6.543979 0.000000 3 O 0.000000 0.000000 6.543979 Mulliken charges: 1 1 S 1.087957 2 O -0.543979 3 O -0.543979 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.087957 2 O -0.543979 3 O -0.543979 APT charges: 1 1 S 1.087957 2 O -0.543979 3 O -0.543979 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.087957 2 O -0.543979 3 O -0.543979 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.0463 Tot= 1.0463 N-N= 5.318770393282D+01 E-N=-8.740294733306D+01 KE=-7.459314094350D+00 Symmetry A1 KE=-3.709765703728D+00 Symmetry A2 KE=-4.303801365103D-01 Symmetry B1 KE=-6.271851302525D-01 Symmetry B2 KE=-2.691983123860D+00 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 8.658 0.000 80.482 0.000 0.000 7.305 Calling FoFJK, ICntrl= 100147 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 -0.003419987 0.002973108 -0.015437636 2 8 0.071640112 0.001390323 -0.007219143 3 8 -0.068220126 -0.004363431 0.022656779 ------------------------------------------------------------------- Cartesian Forces: Max 0.071640112 RMS 0.034369828 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.071640112 RMS 0.059669828 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 -- analytic derivatives used. The second derivative matrix: R1 R2 A1 R1 0.39514 R2 0.00578 0.39514 A1 0.03713 0.03713 -0.00885 ITU= 0 Eigenvalues --- -0.01547 0.38936 0.40754 RFO step: Lambda=-2.86977323D-02 EMin=-1.54679687D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.382 Iteration 1 RMS(Cart)= 0.14684162 RMS(Int)= 0.05495353 Iteration 2 RMS(Cart)= 0.07032329 RMS(Int)= 0.00245750 Iteration 3 RMS(Cart)= 0.00225302 RMS(Int)= 0.00000026 Iteration 4 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.23D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77714 -0.07164 0.00000 -0.03793 -0.03793 2.73922 R2 2.77714 -0.07164 0.00000 -0.03793 -0.03793 2.73922 A1 2.71319 -0.02042 0.00000 -0.29517 -0.29517 2.41802 Item Value Threshold Converged? Maximum Force 0.071640 0.000450 NO RMS Force 0.059670 0.000300 NO Maximum Displacement 0.242565 0.001800 NO RMS Displacement 0.217512 0.001200 NO Predicted change in Energy=-1.043792D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.252814 -1.899721 0.128360 2 8 0 -3.686587 -1.859411 -0.080945 3 8 0 -1.037156 -1.750415 -0.646897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.449530 0.000000 3 O 1.449530 2.711395 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 0.256526 2 8 0 0.000000 1.355698 -0.256526 3 8 0 0.000000 -1.355698 -0.256526 --------------------------------------------------------------------- Rotational constants (GHZ): 120.0698152 8.5956681 8.0214231 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 53.6651413035 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: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\New folder\SO2_OPT_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 (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (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=1872442. 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=2.62D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.964444646610E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 0.9872 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 -0.005146186 0.004473751 -0.023229605 2 8 0.042472531 -0.000595440 0.003091776 3 8 -0.037326345 -0.003878311 0.020137829 ------------------------------------------------------------------- Cartesian Forces: Max 0.042472531 RMS 0.021637856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042473821 RMS 0.035031478 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= -9.22D-03 DEPred=-1.04D-02 R= 8.83D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 8.83D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.20947 R2 -0.17989 0.20947 A1 0.09501 0.09501 0.01570 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.11191 0.15718 0.38936 RFO step: Lambda=-1.20503678D-01 EMin=-1.11912814D-01 I= 1 Eig= -1.12D-01 Dot1= 1.91D-02 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.91D-02. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 2.51D-03. Quartic linear search produced a step of 0.46874. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.17079504 RMS(Int)= 0.11221343 Iteration 2 RMS(Cart)= 0.09918371 RMS(Int)= 0.00301378 Iteration 3 RMS(Cart)= 0.00338510 RMS(Int)= 0.00000480 Iteration 4 RMS(Cart)= 0.00000429 RMS(Int)= 0.00000000 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.10D-15 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73922 -0.04247 -0.01778 -0.29216 -0.30994 2.42928 R2 2.73922 -0.04247 -0.01778 -0.29216 -0.30994 2.42928 A1 2.41802 -0.00858 -0.13836 0.43507 0.29671 2.71473 Item Value Threshold Converged? Maximum Force 0.042474 0.000450 NO RMS Force 0.035031 0.000300 NO Maximum Displacement 0.291038 0.001800 NO RMS Displacement 0.263626 0.001200 NO Predicted change in Energy=-3.772723D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.286933 -1.870060 -0.025651 2 8 0 -3.572449 -1.870248 -0.024676 3 8 0 -1.117175 -1.769239 -0.549154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.285517 0.000000 3 O 1.285517 2.512698 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 0.136144 2 8 0 0.000000 1.256349 -0.136144 3 8 0 0.000000 -1.256349 -0.136144 --------------------------------------------------------------------- Rotational constants (GHZ): 426.2824639 10.0088600 9.7792490 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 55.7002777195 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: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\New folder\SO2_OPT_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 (A1) (B2) (A1) (B2) (B1) (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=1872442. 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=1.45D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.739769810616E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9908 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 0.009750263 -0.008476229 0.044012166 2 8 -0.134430718 -0.001091713 0.005668635 3 8 0.124680455 0.009567942 -0.049680801 ------------------------------------------------------------------- Cartesian Forces: Max 0.134430718 RMS 0.065246431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.134435133 RMS 0.110053425 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 3 2 The second derivative matrix: R1 R2 A1 R1 0.52621 R2 0.13685 0.52621 A1 0.09638 0.09638 0.12604 ITU= 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.70701. Iteration 1 RMS(Cart)= 0.17406549 RMS(Int)= 0.01859807 Iteration 2 RMS(Cart)= 0.01816689 RMS(Int)= 0.00021652 Iteration 3 RMS(Cart)= 0.00025387 RMS(Int)= 0.00000001 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.31D-16 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.42928 0.13444 0.21913 0.00000 0.21913 2.64841 R2 2.42928 0.13444 0.21913 0.00000 0.21913 2.64841 A1 2.71473 0.01377 -0.20978 0.00000 -0.20978 2.50496 Item Value Threshold Converged? Maximum Force 0.134435 0.000450 NO RMS Force 0.110053 0.000300 NO Maximum Displacement 0.201062 0.001800 NO RMS Displacement 0.187741 0.001200 NO Predicted change in Energy=-7.810478D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.263362 -1.890551 0.080747 2 8 0 -3.657248 -1.863006 -0.062278 3 8 0 -1.055947 -1.755990 -0.617949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.401476 0.000000 3 O 1.401476 2.662141 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 0.219309 2 8 0 0.000000 1.331070 -0.219309 3 8 0 0.000000 -1.331070 -0.219309 --------------------------------------------------------------------- Rotational constants (GHZ): 164.2791511 8.9166811 8.4576216 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 54.2102782523 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 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\New folder\SO2_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (B2) (A2) (B1) (A1) (?A) (?A) Virtual (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B1) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872442. 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. An orbital has undefined symmetry, so N**3 symmetry is turned off. SCF Done: E(RPM6) = -0.999814056272E-01 A.U. after 11 cycles NFock= 10 Conv=0.39D-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 0.000422738 -0.000367500 0.001908217 2 8 0.001632167 0.000259592 -0.001347911 3 8 -0.002054905 0.000107908 -0.000560306 ------------------------------------------------------------------- Cartesian Forces: Max 0.002054905 RMS 0.001204229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004064974 RMS 0.002639998 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 3 2 4 The second derivative matrix: R1 R2 A1 R1 0.44830 R2 0.05894 0.44830 A1 0.05831 0.05831 0.06992 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05489 0.38936 0.52227 RFO step: Lambda=-2.48757661D-04 EMin= 5.48887063D-02 Quartic linear search produced a step of -0.01108. Iteration 1 RMS(Cart)= 0.04334452 RMS(Int)= 0.00114223 Iteration 2 RMS(Cart)= 0.00116056 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.78D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64841 -0.00148 0.00101 0.00351 0.00452 2.65292 R2 2.64841 -0.00148 0.00101 0.00351 0.00452 2.65292 A1 2.50496 -0.00406 -0.00096 -0.06415 -0.06512 2.43984 Item Value Threshold Converged? Maximum Force 0.004065 0.000450 NO RMS Force 0.002640 0.000300 NO Maximum Displacement 0.053089 0.001800 NO RMS Displacement 0.043783 0.001200 NO Predicted change in Energy=-1.270330D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.257138 -1.895961 0.108840 2 8 0 -3.647913 -1.859789 -0.078984 3 8 0 -1.071506 -1.753797 -0.629337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.403866 0.000000 3 O 1.403866 2.636664 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 0.241268 2 8 0 0.000000 1.318332 -0.241268 3 8 0 0.000000 -1.318332 -0.241268 --------------------------------------------------------------------- Rotational constants (GHZ): 135.7361073 9.0898278 8.5193155 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 54.2380821780 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: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\New folder\SO2_OPT_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 (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=1872442. 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=6.87D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100133993643 A.U. after 13 cycles NFock= 12 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 0.000074719 -0.000064956 0.000337276 2 8 0.000230560 0.000043500 -0.000225869 3 8 -0.000305279 0.000021456 -0.000111407 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337276 RMS 0.000193130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000687872 RMS 0.000428502 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 3 2 4 5 DE= -1.53D-04 DEPred=-1.27D-04 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 6.54D-02 DXNew= 8.4853D-01 1.9628D-01 Trust test= 1.20D+00 RLast= 6.54D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.44790 R2 0.05854 0.44790 A1 0.05485 0.05485 0.05947 ITU= 1 0 0 1 Use linear search instead of GDIIS. Eigenvalues --- 0.04640 0.38936 0.51952 RFO step: Lambda= 0.00000000D+00 EMin= 4.63951663D-02 Quartic linear search produced a step of 0.17354. Iteration 1 RMS(Cart)= 0.00767386 RMS(Int)= 0.00003476 Iteration 2 RMS(Cart)= 0.00003498 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.00D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65292 -0.00020 0.00078 0.00004 0.00082 2.65375 R2 2.65292 -0.00020 0.00078 0.00004 0.00082 2.65375 A1 2.43984 -0.00069 -0.01130 -0.00003 -0.01133 2.42851 Item Value Threshold Converged? Maximum Force 0.000688 0.000450 NO RMS Force 0.000429 0.000300 NO Maximum Displacement 0.009202 0.001800 NO RMS Displacement 0.007687 0.001200 NO Predicted change in Energy=-4.331792D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.256059 -1.896899 0.113710 2 8 0 -3.646160 -1.859225 -0.081909 3 8 0 -1.074338 -1.753422 -0.631282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.404302 0.000000 3 O 1.404302 2.631972 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 0.245075 2 8 0 0.000000 1.315986 -0.245075 3 8 0 0.000000 -1.315986 -0.245075 --------------------------------------------------------------------- Rotational constants (GHZ): 131.5524884 9.1222692 8.5307218 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 54.2433288199 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: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\New folder\SO2_OPT_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 (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=1872442. 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=1.32D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100137768071 A.U. after 11 cycles NFock= 10 Conv=0.35D-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 0.000002870 -0.000002495 0.000012954 2 8 -0.000020406 0.000000467 -0.000002425 3 8 0.000017536 0.000002028 -0.000010530 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020406 RMS 0.000010684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020550 RMS 0.000016793 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 2 4 5 6 DE= -3.77D-06 DEPred=-4.33D-06 R= 8.71D-01 TightC=F SS= 1.41D+00 RLast= 1.14D-02 DXNew= 8.4853D-01 3.4169D-02 Trust test= 8.71D-01 RLast= 1.14D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.44691 R2 0.05755 0.44691 A1 0.05588 0.05588 0.06894 ITU= 1 1 0 0 Eigenvalues --- 0.05505 0.38936 0.51836 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.00273 -0.00273 Iteration 1 RMS(Cart)= 0.00004474 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.09D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65375 0.00002 0.00000 0.00005 0.00005 2.65379 R2 2.65375 0.00002 0.00000 0.00005 0.00005 2.65379 A1 2.42851 0.00000 -0.00003 -0.00003 -0.00006 2.42845 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000058 0.001800 YES RMS Displacement 0.000045 0.001200 YES Predicted change in Energy=-9.367711D-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) 139.1435 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.256059 -1.896899 0.113710 2 8 0 -3.646160 -1.859225 -0.081909 3 8 0 -1.074338 -1.753422 -0.631282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.404302 0.000000 3 O 1.404302 2.631972 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 0.245075 2 8 0 0.000000 1.315986 -0.245075 3 8 0 0.000000 -1.315986 -0.245075 --------------------------------------------------------------------- Rotational constants (GHZ): 131.5524884 9.1222692 8.5307218 ********************************************************************** 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 -- -1.19679 -1.12966 -0.74430 -0.56855 -0.55395 Alpha occ. eigenvalues -- -0.54777 -0.44872 -0.44786 -0.36034 Alpha virt. eigenvalues -- -0.02177 0.00739 0.10698 0.30011 0.30766 Alpha virt. eigenvalues -- 0.31070 0.32315 0.34856 Condensed to atoms (all electrons): 1 2 3 1 S 4.870491 0.000000 0.000000 2 O 0.000000 6.564755 0.000000 3 O 0.000000 0.000000 6.564755 Mulliken charges: 1 1 S 1.129509 2 O -0.564755 3 O -0.564755 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.129509 2 O -0.564755 3 O -0.564755 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.9408 Tot= 1.9408 N-N= 5.424332881994D+01 E-N=-8.904565700164D+01 KE=-7.645397538223D+00 Symmetry A1 KE=-3.813716499045D+00 Symmetry A2 KE=-4.432004209481D-01 Symmetry B1 KE=-6.627313661613D-01 Symmetry B2 KE=-2.725749252069D+00 1|1| IMPERIAL COLLEGE-CHWS-138|FOpt|RPM6|ZDO|O2S1|SMW415|13-Mar-2018|0 ||# opt=(calcfc,noeigen) freq pm6 geom=connectivity integral=grid=ultr afine||Title Card Required||0,1|S,-2.2560592907,-1.8968991382,0.113709 7446|O,-3.6461596627,-1.8592253305,-0.0819086009|O,-1.0743376743,-1.75 34223514,-0.6312824233||Version=EM64W-G09RevD.01|State=1-A1|HF=-0.1001 378|RMSD=3.520e-009|RMSF=1.068e-005|Dipole=0.1623055,-0.1410976,0.7326 385|PG=C02V [C2(S1),SGV(O2)]||@ GOD GAVE US TWO ENDS... ONE TO SIT ON... AND THE OTHER TO THINK WITH... YOUR SUCCESS DEPENDS UPON WHICH END YOU USE THE MOST... IT'S A CASE OF HEADS YOU WIN TAILS YOU LOSE. SOURCE UNKNOWN(IT'S JUST AS WELL.) Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 13 14:03:02 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\New folder\SO2_OPT_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. S,0,-2.2560592907,-1.8968991382,0.1137097446 O,0,-3.6461596627,-1.8592253305,-0.0819086009 O,0,-1.0743376743,-1.7534223514,-0.6312824233 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) 139.1435 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 -2.256059 -1.896899 0.113710 2 8 0 -3.646160 -1.859225 -0.081909 3 8 0 -1.074338 -1.753422 -0.631282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.404302 0.000000 3 O 1.404302 2.631972 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 0.245075 2 8 0 0.000000 1.315986 -0.245075 3 8 0 0.000000 -1.315986 -0.245075 --------------------------------------------------------------------- Rotational constants (GHZ): 131.5524884 9.1222692 8.5307218 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 54.2433288199 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: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\New folder\SO2_OPT_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 (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=1872442. 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) = -0.100137768071 A.U. after 2 cycles NFock= 1 Conv=0.65D-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 -- -1.19679 -1.12966 -0.74430 -0.56855 -0.55395 Alpha occ. eigenvalues -- -0.54777 -0.44872 -0.44786 -0.36034 Alpha virt. eigenvalues -- -0.02177 0.00739 0.10698 0.30011 0.30766 Alpha virt. eigenvalues -- 0.31070 0.32315 0.34856 Condensed to atoms (all electrons): 1 2 3 1 S 4.870491 0.000000 0.000000 2 O 0.000000 6.564755 0.000000 3 O 0.000000 0.000000 6.564755 Mulliken charges: 1 1 S 1.129509 2 O -0.564755 3 O -0.564755 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.129509 2 O -0.564755 3 O -0.564755 APT charges: 1 1 S 1.168186 2 O -0.584092 3 O -0.584092 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.168186 2 O -0.584092 3 O -0.584092 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.9408 Tot= 1.9408 N-N= 5.424332881994D+01 E-N=-8.904565699897D+01 KE=-7.645397536741D+00 Symmetry A1 KE=-3.813716499047D+00 Symmetry A2 KE=-4.432004203951D-01 Symmetry B1 KE=-6.627313660357D-01 Symmetry B2 KE=-2.725749251264D+00 Exact polarizability: 11.288 0.000 52.569 0.000 0.000 9.463 Approx polarizability: 8.350 0.000 60.487 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 --- -4.9082 -3.7069 -3.5913 -0.0013 0.0067 0.0080 Low frequencies --- 224.3617 992.7606 1284.3563 Diagonal vibrational polarizability: 0.0000000 3.3444136 39.2612927 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 -- 224.3617 992.7606 1284.3563 Red. masses -- 20.3588 16.5851 20.8736 Frc consts -- 0.6038 9.6307 20.2870 IR Inten -- 73.0071 8.4621 205.0019 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 -- 13.71879 197.83906 211.55786 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) 6.31352 0.43780 0.40941 Rotational constants (GHZ): 131.55249 9.12227 8.53072 Zero-point vibrational energy 14962.2 (Joules/Mol) 3.57604 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 322.81 1428.36 1847.90 (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 1.924 Q Log10(Q) Ln(Q) Total Bot 0.315154D+09 8.498523 19.568573 Total V=0 0.131758D+12 11.119778 25.604235 Vib (Bot) 0.365461D-02 -2.437159 -5.611766 Vib (Bot) 1 0.880004D+00 -0.055516 -0.127829 Vib (V=0) 0.152790D+01 0.184096 0.423896 Vib (V=0) 1 0.151213D+01 0.179589 0.413519 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.201065D+08 7.303337 16.816555 Rotational 0.428889D+04 3.632345 8.363783 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002870 -0.000002495 0.000012956 2 8 -0.000020408 0.000000467 -0.000002425 3 8 0.000017538 0.000002028 -0.000010531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020408 RMS 0.000010685 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000020552 RMS 0.000016795 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 0.54143 R2 0.00994 0.54143 A1 0.05948 0.05948 0.07089 ITU= 0 Eigenvalues --- 0.05659 0.53149 0.56567 Angle between quadratic step and forces= 44.70 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00004161 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.55D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65375 0.00002 0.00000 0.00004 0.00004 2.65379 R2 2.65375 0.00002 0.00000 0.00004 0.00004 2.65379 A1 2.42851 0.00000 0.00000 -0.00006 -0.00006 2.42846 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000054 0.001800 YES RMS Displacement 0.000042 0.001200 YES Predicted change in Energy=-8.564691D-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) 139.1435 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-138|Freq|RPM6|ZDO|O2S1|SMW415|13-Mar-2018|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|S,-2.2560592907,-1.8968991382,0.1137097446|O,-3.64 61596627,-1.8592253305,-0.0819086009|O,-1.0743376743,-1.7534223514,-0. 6312824233||Version=EM64W-G09RevD.01|State=1-A1|HF=-0.1001378|RMSD=6.4 85e-010|RMSF=1.068e-005|ZeroPoint=0.0056988|Thermal=0.0091047|Dipole=0 .1623055,-0.1410976,0.7326385|DipoleDeriv=1.7389171,0.0240635,-0.12494 79,0.0240635,0.6053473,-0.1109931,-0.1249479,-0.1109931,1.1602942,-0.9 318025,-0.0236758,0.1229348,0.0512451,-0.3004424,0.0439194,-0.2660864, 0.0439194,-0.5200323,-0.8071146,-0.0003877,0.0020133,-0.0753087,-0.304 9017,0.067074,0.3910346,0.067074,-0.6402608|Polar=50.6208569,1.6932236 ,11.2923433,-8.7919333,-0.0227157,11.4059181|HyperPolar=52.5488577,-13 .7459338,-2.2730149,2.5690049,71.3747026,6.4282781,-3.9954585,-34.4133 428,-2.6128708,4.2232291|PG=C02V [C2(S1),SGV(O2)]|NImag=0||0.89632058, 0.03230605,0.00528603,-0.16774669,-0.02752321,0.14289753,-0.51331855,0 .00761509,-0.03954077,0.53703093,0.01404261,-0.00031273,0.00166169,-0. 01004305,0.00050975,-0.07291517,0.00166169,-0.00862088,0.05214775,-0.0 0268600,0.01393931,-0.38300190,-0.03992113,0.20728737,-0.02371248,-0.0 0399956,0.02076742,0.40671436,-0.04634864,-0.00497335,0.02586157,0.002 42797,-0.00019700,0.00102428,0.04392066,0.00517037,0.24066177,0.025861 57,-0.13427692,-0.01260705,0.00102428,-0.00531825,-0.22805463,-0.02688 587,0.13959527||-0.00000287,0.00000250,-0.00001296,0.00002041,-0.00000 047,0.00000243,-0.00001754,-0.00000203,0.00001053|||@ GOD GAVE US TWO ENDS... ONE TO SIT ON... AND THE OTHER TO THINK WITH... YOUR SUCCESS DEPENDS UPON WHICH END YOU USE THE MOST... IT'S A CASE OF HEADS YOU WIN TAILS YOU LOSE. SOURCE UNKNOWN(IT'S JUST AS WELL.) Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 13 14:03:06 2018.