Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4704. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 01-Dec-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\zl8215\Desktop\EXE3\SO2_mini_PM6_opt2.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 0.00011 0.25908 0. O 1.23207 -0.46699 0. O -1.23219 -0.4664 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.43 estimate D2E/DX2 ! ! R2 R(1,3) 1.43 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.0 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 0.000112 0.259082 0.000000 2 8 0 1.232067 -0.466993 0.000000 3 8 0 -1.232192 -0.466403 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.430000 0.000000 3 O 1.430000 2.464259 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 0.362890 2 8 0 0.000000 1.232130 -0.362890 3 8 0 0.000000 -1.232130 -0.362890 --------------------------------------------------------------------- Rotational constants (GHZ): 59.9992792 10.4062060 8.8681281 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 54.3539178868 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=2.07D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.946020884710E-01 A.U. after 14 cycles NFock= 13 Conv=0.39D-08 -V/T= 0.9875 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (A2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -1.20841 -1.09847 -0.75188 -0.56517 -0.55696 Alpha occ. eigenvalues -- -0.54118 -0.44742 -0.44249 -0.37380 Alpha virt. eigenvalues -- -0.03472 0.02368 0.06182 0.24779 0.26168 Alpha virt. eigenvalues -- 0.26454 0.26844 0.30861 Condensed to atoms (all electrons): 1 2 3 1 S 4.801032 0.000000 0.000000 2 O 0.000000 6.599484 0.000000 3 O 0.000000 0.000000 6.599484 Mulliken charges: 1 1 S 1.198968 2 O -0.599484 3 O -0.599484 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.198968 2 O -0.599484 3 O -0.599484 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 3.4696 Tot= 3.4696 N-N= 5.435391788685D+01 E-N=-8.935080967109D+01 KE=-7.574693861795D+00 Symmetry A1 KE=-3.828851306726D+00 Symmetry A2 KE=-4.310353673458D-01 Symmetry B1 KE=-6.545276105444D-01 Symmetry B2 KE=-2.660279577178D+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 -0.000006437 -0.026852651 0.000000000 2 8 0.003829086 0.013425408 0.000000000 3 8 -0.003822650 0.013427242 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.026852651 RMS 0.011109915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036508966 RMS 0.021273268 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 1.05454 R2 0.00000 1.05454 A1 0.00000 0.00000 0.25000 ITU= 0 Eigenvalues --- 0.25000 1.05454 1.05454 RFO step: Lambda=-5.24540524D-03 EMin= 2.50000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.11083693 RMS(Int)= 0.00562923 Iteration 2 RMS(Cart)= 0.00513796 RMS(Int)= 0.00000051 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.49D-16 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70231 -0.00352 0.00000 -0.00332 -0.00332 2.69899 R2 2.70231 -0.00352 0.00000 -0.00332 -0.00332 2.69899 A1 2.07694 0.03651 0.00000 0.14303 0.14303 2.21998 Item Value Threshold Converged? Maximum Force 0.036509 0.000450 NO RMS Force 0.021273 0.000300 NO Maximum Displacement 0.114240 0.001800 NO RMS Displacement 0.108699 0.001200 NO Predicted change in Energy=-2.676419D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000097 0.198629 0.000000 2 8 0 1.279213 -0.436778 0.000000 3 8 0 -1.279323 -0.436165 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.428243 0.000000 3 O 1.428243 2.558537 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 0.317550 2 8 0 0.000000 1.279268 -0.317550 3 8 0 0.000000 -1.279268 -0.317550 --------------------------------------------------------------------- Rotational constants (GHZ): 78.3559184 9.6534373 8.5945857 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 54.1679259996 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\zl8215\Desktop\EXE3\SO2_mini_PM6_opt2.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) (A2) (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=2.44D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.982403260488E-01 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9870 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 -0.000004855 -0.020254431 0.000000000 2 8 -0.007940897 0.010129120 0.000000000 3 8 0.007945752 0.010125312 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.020254431 RMS 0.009077174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014948909 RMS 0.012824835 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= -3.64D-03 DEPred=-2.68D-03 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 1.43D-01 DXNew= 5.0454D-01 4.2934D-01 Trust test= 1.36D+00 RLast= 1.43D-01 DXMaxT set to 4.29D-01 The second derivative matrix: R1 R2 A1 R1 1.07381 R2 0.01927 1.07381 A1 0.08200 0.08200 0.15454 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.14042 1.05454 1.10719 RFO step: Lambda=-8.31950742D-04 EMin= 1.40423173D-01 Quartic linear search produced a step of 1.12309. Iteration 1 RMS(Cart)= 0.12556427 RMS(Int)= 0.00859366 Iteration 2 RMS(Cart)= 0.00850346 RMS(Int)= 0.00000254 Iteration 3 RMS(Cart)= 0.00000299 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.58D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69899 -0.01162 -0.00373 -0.02025 -0.02397 2.67501 R2 2.69899 -0.01162 -0.00373 -0.02025 -0.02397 2.67501 A1 2.21998 0.01495 0.16064 0.01512 0.17577 2.39574 Item Value Threshold Converged? Maximum Force 0.014949 0.000450 NO RMS Force 0.012825 0.000300 NO Maximum Displacement 0.150365 0.001800 NO RMS Displacement 0.122165 0.001200 NO Predicted change in Energy=-8.602326D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000078 0.119059 0.000000 2 8 0 1.318214 -0.397002 0.000000 3 8 0 -1.318305 -0.396370 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.415557 0.000000 3 O 1.415557 2.636518 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 0.257872 2 8 0 0.000000 1.318259 -0.257872 3 8 0 0.000000 -1.318259 -0.257872 --------------------------------------------------------------------- Rotational constants (GHZ): 118.8189834 9.0908318 8.4447264 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 54.1273530771 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\zl8215\Desktop\EXE3\SO2_mini_PM6_opt2.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=2.60D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.999353245977E-01 A.U. after 13 cycles NFock= 12 Conv=0.43D-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 -0.000001659 -0.006921067 0.000000000 2 8 -0.008911178 0.003462670 0.000000000 3 8 0.008912837 0.003458397 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.008912837 RMS 0.005062932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009560261 RMS 0.007806011 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= -1.69D-03 DEPred=-8.60D-04 R= 1.97D+00 TightC=F SS= 1.41D+00 RLast= 1.79D-01 DXNew= 7.2205D-01 5.3702D-01 Trust test= 1.97D+00 RLast= 1.79D-01 DXMaxT set to 5.37D-01 The second derivative matrix: R1 R2 A1 R1 1.06569 R2 0.01115 1.06569 A1 0.13517 0.13517 0.12230 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08543 1.05454 1.11370 RFO step: Lambda=-1.58441592D-04 EMin= 8.54349609D-02 Quartic linear search produced a step of 0.23513. Iteration 1 RMS(Cart)= 0.02580538 RMS(Int)= 0.00043416 Iteration 2 RMS(Cart)= 0.00046890 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.38D-11 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67501 -0.00956 -0.00564 -0.00828 -0.01392 2.66110 R2 2.67501 -0.00956 -0.00564 -0.00828 -0.01392 2.66110 A1 2.39574 -0.00007 0.04133 -0.00227 0.03906 2.43480 Item Value Threshold Converged? Maximum Force 0.009560 0.000450 NO RMS Force 0.007806 0.000300 NO Maximum Displacement 0.035767 0.001800 NO RMS Displacement 0.025687 0.001200 NO Predicted change in Energy=-1.086628D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000074 0.100132 0.000000 2 8 0 1.321127 -0.387540 0.000000 3 8 0 -1.321213 -0.386906 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.408192 0.000000 3 O 1.408192 2.642340 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 0.243677 2 8 0 0.000000 1.321170 -0.243677 3 8 0 0.000000 -1.321170 -0.243677 --------------------------------------------------------------------- Rotational constants (GHZ): 133.0655167 9.0508163 8.4744063 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 54.1854937622 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\zl8215\Desktop\EXE3\SO2_mini_PM6_opt2.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=3.81D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100101608871 A.U. after 12 cycles NFock= 11 Conv=0.31D-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 -0.000000505 -0.002104769 0.000000000 2 8 -0.004266844 0.001053407 0.000000000 3 8 0.004267348 0.001051362 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.004267348 RMS 0.002187370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004367617 RMS 0.003644560 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= -1.66D-04 DEPred=-1.09D-04 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 4.37D-02 DXNew= 9.0316D-01 1.3121D-01 Trust test= 1.53D+00 RLast= 4.37D-02 DXMaxT set to 5.37D-01 The second derivative matrix: R1 R2 A1 R1 0.91308 R2 -0.14146 0.91308 A1 0.14198 0.14198 0.13286 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07498 0.82950 1.05454 RFO step: Lambda=-2.36643396D-05 EMin= 7.49799522D-02 Quartic linear search produced a step of 0.38013. Iteration 1 RMS(Cart)= 0.00497497 RMS(Int)= 0.00000853 Iteration 2 RMS(Cart)= 0.00001086 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.29D-12 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66110 -0.00437 -0.00529 -0.00123 -0.00652 2.65458 R2 2.66110 -0.00437 -0.00529 -0.00123 -0.00652 2.65458 A1 2.43480 -0.00130 0.01485 -0.01031 0.00454 2.43934 Item Value Threshold Converged? Maximum Force 0.004368 0.000450 NO RMS Force 0.003645 0.000300 NO Maximum Displacement 0.005271 0.001800 NO RMS Displacement 0.004977 0.001200 NO Predicted change in Energy=-2.527542D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000073 0.097342 0.000000 2 8 0 1.318990 -0.386144 0.000000 3 8 0 -1.319075 -0.385512 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.404742 0.000000 3 O 1.404742 2.638065 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 0.241585 2 8 0 0.000000 1.319033 -0.241585 3 8 0 0.000000 -1.319033 -0.241585 --------------------------------------------------------------------- Rotational constants (GHZ): 135.3801544 9.0801755 8.5094335 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 54.2269136673 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\zl8215\Desktop\EXE3\SO2_mini_PM6_opt2.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= 6 Cut=1.00D-07 Err=2.28D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100132271533 A.U. after 10 cycles NFock= 9 Conv=0.88D-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 -0.000000034 -0.000140698 0.000000000 2 8 -0.001121563 0.000070618 0.000000000 3 8 0.001121597 0.000070080 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001121597 RMS 0.000531829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001077344 RMS 0.001006920 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= -3.07D-05 DEPred=-2.53D-05 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 1.03D-02 DXNew= 9.0316D-01 3.0826D-02 Trust test= 1.21D+00 RLast= 1.03D-02 DXMaxT set to 5.37D-01 The second derivative matrix: R1 R2 A1 R1 0.80483 R2 -0.24971 0.80483 A1 0.07252 0.07252 0.10843 ITU= 1 1 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.08601 0.57755 1.05454 RFO step: Lambda=-5.29221173D-06 EMin= 8.60135305D-02 Quartic linear search produced a step of 0.24774. Iteration 1 RMS(Cart)= 0.00481486 RMS(Int)= 0.00001117 Iteration 2 RMS(Cart)= 0.00001012 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.49D-16 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65458 -0.00108 -0.00162 0.00052 -0.00110 2.65348 R2 2.65458 -0.00108 -0.00162 0.00052 -0.00110 2.65348 A1 2.43934 -0.00085 0.00112 -0.00751 -0.00639 2.43295 Item Value Threshold Converged? Maximum Force 0.001077 0.000450 NO RMS Force 0.001007 0.000300 NO Maximum Displacement 0.005053 0.001800 NO RMS Displacement 0.004818 0.001200 NO Predicted change in Energy=-3.888554D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000074 0.100016 0.000000 2 8 0 1.316894 -0.387481 0.000000 3 8 0 -1.316981 -0.386849 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.404162 0.000000 3 O 1.404162 2.633875 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 0.243591 2 8 0 0.000000 1.316937 -0.243591 3 8 0 0.000000 -1.316937 -0.243591 --------------------------------------------------------------------- Rotational constants (GHZ): 133.1602072 9.1090901 8.5258615 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 54.2408525891 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\zl8215\Desktop\EXE3\SO2_mini_PM6_opt2.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=8.80D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100137170321 A.U. after 11 cycles NFock= 10 Conv=0.22D-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 0.000000031 0.000130423 0.000000000 2 8 -0.000126837 -0.000065181 0.000000000 3 8 0.000126806 -0.000065242 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000130423 RMS 0.000080057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000279045 RMS 0.000179277 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= -4.90D-06 DEPred=-3.89D-06 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 6.58D-03 DXNew= 9.0316D-01 1.9729D-02 Trust test= 1.26D+00 RLast= 6.58D-03 DXMaxT set to 5.37D-01 The second derivative matrix: R1 R2 A1 R1 0.82754 R2 -0.22700 0.82754 A1 0.05041 0.05041 0.07183 ITU= 1 1 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.06239 0.60999 1.05454 RFO step: Lambda=-4.23949986D-07 EMin= 6.23879405D-02 Quartic linear search produced a step of 0.34073. Iteration 1 RMS(Cart)= 0.00280953 RMS(Int)= 0.00000456 Iteration 2 RMS(Cart)= 0.00000450 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.79D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65348 -0.00010 -0.00037 0.00056 0.00018 2.65367 R2 2.65348 -0.00010 -0.00037 0.00056 0.00018 2.65367 A1 2.43295 -0.00028 -0.00218 -0.00192 -0.00410 2.42885 Item Value Threshold Converged? Maximum Force 0.000279 0.000450 YES RMS Force 0.000179 0.000300 YES Maximum Displacement 0.003444 0.001800 NO RMS Displacement 0.002811 0.001200 NO Predicted change in Energy=-5.606233D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000074 0.101839 0.000000 2 8 0 1.315984 -0.388392 0.000000 3 8 0 -1.316071 -0.387761 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.404259 0.000000 3 O 1.404259 2.632054 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 0.244958 2 8 0 0.000000 1.316027 -0.244958 3 8 0 0.000000 -1.316027 -0.244958 --------------------------------------------------------------------- Rotational constants (GHZ): 131.6782769 9.1216948 8.5307478 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 54.2435719321 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\zl8215\Desktop\EXE3\SO2_mini_PM6_opt2.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=4.95D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100137760797 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 0.000000010 0.000040709 0.000000000 2 8 0.000040881 -0.000020365 0.000000000 3 8 -0.000040890 -0.000020345 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040890 RMS 0.000025450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045418 RMS 0.000037809 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= -5.90D-07 DEPred=-5.61D-07 R= 1.05D+00 Trust test= 1.05D+00 RLast= 4.11D-03 DXMaxT set to 5.37D-01 The second derivative matrix: R1 R2 A1 R1 0.81903 R2 -0.23551 0.81903 A1 0.06085 0.06085 0.07041 ITU= 0 1 1 1 Eigenvalues --- 0.05636 0.59757 1.05454 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.06651 -0.06651 Iteration 1 RMS(Cart)= 0.00025144 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.62D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65367 0.00005 0.00001 0.00011 0.00012 2.65378 R2 2.65367 0.00005 0.00001 0.00011 0.00012 2.65378 A1 2.42885 -0.00001 -0.00027 -0.00011 -0.00039 2.42846 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.000347 0.001800 YES RMS Displacement 0.000251 0.001200 YES Predicted change in Energy=-7.820092D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4043 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4043 -DE/DX = 0.0 ! ! A1 A(2,1,3) 139.1626 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000074 0.101839 0.000000 2 8 0 1.315984 -0.388392 0.000000 3 8 0 -1.316071 -0.387761 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.404259 0.000000 3 O 1.404259 2.632054 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 0.244958 2 8 0 0.000000 1.316027 -0.244958 3 8 0 0.000000 -1.316027 -0.244958 --------------------------------------------------------------------- Rotational constants (GHZ): 131.6782769 9.1216948 8.5307478 ********************************************************************** 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 -1.12970 -0.74429 -0.56856 -0.55396 Alpha occ. eigenvalues -- -0.54776 -0.44872 -0.44786 -0.36032 Alpha virt. eigenvalues -- -0.02175 0.00738 0.10703 0.30017 0.30771 Alpha virt. eigenvalues -- 0.31075 0.32322 0.34861 Condensed to atoms (all electrons): 1 2 3 1 S 4.870562 0.000000 0.000000 2 O 0.000000 6.564719 0.000000 3 O 0.000000 0.000000 6.564719 Mulliken charges: 1 1 S 1.129438 2 O -0.564719 3 O -0.564719 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.129438 2 O -0.564719 3 O -0.564719 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.9394 Tot= 1.9394 N-N= 5.424357193211D+01 E-N=-8.904597907114D+01 KE=-7.645517761123D+00 Symmetry A1 KE=-3.813736040337D+00 Symmetry A2 KE=-4.432152283802D-01 Symmetry B1 KE=-6.627510751982D-01 Symmetry B2 KE=-2.725815417207D+00 1|1| IMPERIAL COLLEGE-CHWS-268|FOpt|RPM6|ZDO|O2S1|ZL8215|01-Dec-2017|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|S,0.000073981,0.1018387885,0.|O,1.3159837217,-0.3883917 895,0.|O,-1.3160706248,-0.3877608865,0.||Version=EM64W-G09RevD.01|Stat e=1-A1|HF=-0.1001378|RMSD=8.522e-009|RMSF=2.545e-005|Dipole=0.0001829, 0.7630333,0.|PG=C02V [C2(S1),SGV(O2)]||@ "PERFECTION IS NOT AN ACCIDENT" -- EAGLE ELECTRIC MANUFACTURING CO.,INC. NY Job cpu time: 0 days 0 hours 2 minutes 10.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 01 11:11:57 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\EXE3\SO2_mini_PM6_opt2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. S,0,0.000073981,0.1018387885,0. O,0,1.3159837217,-0.3883917895,0. O,0,-1.3160706248,-0.3877608865,0. 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) 139.1626 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 0.000074 0.101839 0.000000 2 8 0 1.315984 -0.388392 0.000000 3 8 0 -1.316071 -0.387761 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.404259 0.000000 3 O 1.404259 2.632054 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 0.244958 2 8 0 0.000000 1.316027 -0.244958 3 8 0 0.000000 -1.316027 -0.244958 --------------------------------------------------------------------- Rotational constants (GHZ): 131.6782769 9.1216948 8.5307478 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 54.2435719321 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\zl8215\Desktop\EXE3\SO2_mini_PM6_opt2.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) = -0.100137760797 A.U. after 2 cycles NFock= 1 Conv=0.75D-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=2.34D-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=3.11D-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 -1.12970 -0.74429 -0.56856 -0.55396 Alpha occ. eigenvalues -- -0.54776 -0.44872 -0.44786 -0.36032 Alpha virt. eigenvalues -- -0.02175 0.00738 0.10703 0.30017 0.30771 Alpha virt. eigenvalues -- 0.31075 0.32322 0.34861 Condensed to atoms (all electrons): 1 2 3 1 S 4.870562 0.000000 0.000000 2 O 0.000000 6.564719 0.000000 3 O 0.000000 0.000000 6.564719 Mulliken charges: 1 1 S 1.129438 2 O -0.564719 3 O -0.564719 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.129438 2 O -0.564719 3 O -0.564719 APT charges: 1 1 S 1.168032 2 O -0.584015 3 O -0.584015 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.168032 2 O -0.584015 3 O -0.584015 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.9394 Tot= 1.9394 N-N= 5.424357193211D+01 E-N=-8.904597907376D+01 KE=-7.645517761222D+00 Symmetry A1 KE=-3.813736041117D+00 Symmetry A2 KE=-4.432152277816D-01 Symmetry B1 KE=-6.627510750409D-01 Symmetry B2 KE=-2.725815417283D+00 Exact polarizability: 11.288 0.000 52.569 0.000 0.000 9.460 Approx polarizability: 8.350 0.000 60.492 0.000 0.000 8.520 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 --- -8.5243 -5.4979 -5.2115 -0.0013 0.0038 0.0054 Low frequencies --- 224.1664 992.7674 1284.4672 Diagonal vibrational polarizability: 0.0000000 3.3439933 39.3106752 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 -- 224.1664 992.7674 1284.4672 Red. masses -- 20.3597 16.5844 20.8740 Frc consts -- 0.6028 9.6304 20.2909 IR Inten -- 72.9730 8.4484 205.0116 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 -- 13.70569 197.85152 211.55721 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) 6.31955 0.43777 0.40941 Rotational constants (GHZ): 131.67828 9.12169 8.53075 Zero-point vibrational energy 14961.7 (Joules/Mol) 3.57593 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 322.53 1428.37 1848.06 (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= -0.018477 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 60.037 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.386 Rotational 0.889 2.981 19.600 Vibrational 3.936 2.345 2.051 Vibration 1 0.649 1.804 1.925 Q Log10(Q) Ln(Q) Total Bot 0.315224D+09 8.498619 19.568793 Total V=0 0.131763D+12 11.119792 25.604268 Vib (Bot) 0.365705D-02 -2.436869 -5.611098 Vib (Bot) 1 0.880844D+00 -0.055101 -0.126875 Vib (V=0) 0.152864D+01 0.184305 0.424377 Vib (V=0) 1 0.151286D+01 0.179799 0.414002 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.201065D+08 7.303337 16.816555 Rotational 0.428697D+04 3.632150 8.363335 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000010 0.000040709 0.000000000 2 8 0.000040881 -0.000020365 0.000000000 3 8 -0.000040891 -0.000020345 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040891 RMS 0.000025450 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000045418 RMS 0.000037809 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 0.54149 R2 0.00993 0.54149 A1 0.05947 0.05947 0.07081 ITU= 0 Eigenvalues --- 0.05651 0.53155 0.56571 Angle between quadratic step and forces= 54.44 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00025397 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.96D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65367 0.00005 0.00000 0.00012 0.00012 2.65379 R2 2.65367 0.00005 0.00000 0.00012 0.00012 2.65379 A1 2.42885 -0.00001 0.00000 -0.00039 -0.00039 2.42846 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.000352 0.001800 YES RMS Displacement 0.000254 0.001200 YES Predicted change in Energy=-8.132481D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4043 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4043 -DE/DX = 0.0 ! ! A1 A(2,1,3) 139.1626 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-268|Freq|RPM6|ZDO|O2S1|ZL8215|01-Dec-2017|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|S,0.000073981,0.1018387885,0.|O,1.3159837217,-0.38 83917895,0.|O,-1.3160706248,-0.3877608865,0.||Version=EM64W-G09RevD.01 |State=1-A1|HF=-0.1001378|RMSD=7.454e-010|RMSF=2.545e-005|ZeroPoint=0. 0056986|Thermal=0.0091048|Dipole=0.0001829,0.7630333,0.|DipoleDeriv=1. 7666845,-0.0001469,0.,-0.0001469,1.1536535,0.,0.,0.,0.5837576,-0.88327 03,-0.0478899,0.,0.3481291,-0.5768981,0.,0.,0.,-0.2918772,-0.8834142,0 .0480369,0.,-0.3479822,-0.5767543,0.,0.,0.,-0.2918772|Polar=52.5691952 ,-0.0103334,9.4595654,0.,0.,11.2880904|HyperPolar=0.0621013,86.3597955 ,-0.0430639,-6.9380604,0.,0.,0.,-0.0011675,-4.870664,0.|PG=C02V [C2(S1 ),SGV(O2)]|NImag=0||0.93370216,-0.00019722,0.11090660,0.,0.,-0.0000440 1,-0.46677584,0.13990821,0.,0.49137971,0.17390052,-0.05552862,0.,-0.15 690907,0.06014417,0.,0.,0.00002199,0.,0.,-0.00001920,-0.46692618,-0.13 971099,0.,-0.02460394,-0.01699140,0.,0.49153005,-0.17370330,-0.0553782 8,0.,0.01700098,-0.00461540,0.,0.15670226,0.05999383,0.,0.,0.00002199, 0.,0.,-0.00000276,0.,0.,-0.00001920||0.,-0.00004071,0.,-0.00004088,0.0 0002036,0.,0.00004089,0.00002034,0.|||@ KNIGHT- SIRE, I'VE JUST RETURNED FROM THE FRONT KING- HOW GOES THE BATTLE KNIGHT- THE SITUATION IS QUITE FLUID KING- WHAT DOES *THAT* MEAN KNIGHT- WE'RE UP THE CREEK THE WIZARD OF ID Job cpu time: 0 days 0 hours 0 minutes 35.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 01 11:12:33 2017.