Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11184. 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 02-Nov-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\ja1915\SO2optminimum.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 -1.14035 0.02924 0. O -2.33525 1.1959 0. O 0.35789 0.76692 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.67 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.67 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 109.4712 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 -1.140351 0.029240 0.000000 2 8 0 -2.335254 1.195904 0.000000 3 8 0 0.357892 0.766917 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.670000 0.000000 3 O 1.670000 2.727099 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 0.482087 2 8 0 0.000000 1.363549 -0.482087 3 8 0 0.000000 -1.363549 -0.482087 --------------------------------------------------------------------- Rotational constants (GHZ): 33.9972802 8.4969603 6.7979457 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 51.8223660422 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) (A1) (B1) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (B1) (A2) (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=6.89D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.882152209056E-02 A.U. after 14 cycles NFock= 13 Conv=0.46D-08 -V/T= 0.9987 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=3.62D-02 Max=1.48D-01 NDo= 6 AX will form 9 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 6 RMS=1.74D-02 Max=7.77D-02 NDo= 9 LinEq1: Iter= 2 NonCon= 6 RMS=2.75D-03 Max=1.06D-02 NDo= 9 LinEq1: Iter= 3 NonCon= 6 RMS=3.69D-04 Max=1.18D-03 NDo= 9 LinEq1: Iter= 4 NonCon= 6 RMS=5.41D-05 Max=1.82D-04 NDo= 9 LinEq1: Iter= 5 NonCon= 6 RMS=7.46D-06 Max=3.11D-05 NDo= 9 LinEq1: Iter= 6 NonCon= 6 RMS=2.09D-06 Max=1.00D-05 NDo= 9 LinEq1: Iter= 7 NonCon= 6 RMS=5.95D-07 Max=2.42D-06 NDo= 9 LinEq1: Iter= 8 NonCon= 4 RMS=1.61D-07 Max=5.83D-07 NDo= 9 LinEq1: Iter= 9 NonCon= 2 RMS=3.07D-08 Max=9.88D-08 NDo= 9 LinEq1: Iter= 10 NonCon= 0 RMS=4.90D-09 Max=1.69D-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) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -1.06923 -0.98674 -0.80126 -0.57132 -0.49955 Alpha occ. eigenvalues -- -0.49671 -0.40987 -0.40835 -0.39886 Alpha virt. eigenvalues -- -0.09720 -0.02056 -0.00573 0.10105 0.12003 Alpha virt. eigenvalues -- 0.12363 0.12962 0.15450 Condensed to atoms (all electrons): 1 2 3 1 S 4.884392 0.000000 0.000000 2 O 0.000000 6.557804 0.000000 3 O 0.000000 0.000000 6.557804 Mulliken charges: 1 1 S 1.115608 2 O -0.557804 3 O -0.557804 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.115608 2 O -0.557804 3 O -0.557804 APT charges: 1 1 S 1.115608 2 O -0.557804 3 O -0.557804 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.115608 2 O -0.557804 3 O -0.557804 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 4.6500 Tot= 4.6500 N-N= 5.182236604218D+01 E-N=-8.533969021584D+01 KE=-7.038878591449D+00 Symmetry A1 KE=-3.607987463828D+00 Symmetry A2 KE=-3.977310290148D-01 Symmetry B1 KE=-5.506527938416D-01 Symmetry B2 KE=-2.482507304765D+00 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 8.062 0.000 76.240 0.000 0.000 23.338 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 0.028730454 0.180367445 0.000000000 2 8 0.102619550 -0.108818048 0.000000000 3 8 -0.131350003 -0.071549397 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.180367445 RMS 0.093155863 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.149445865 RMS 0.122538858 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 0.16637 R2 0.01252 0.16637 A1 0.03457 0.03457 0.16179 ITU= 0 Eigenvalues --- 0.12071 0.15386 0.21997 RFO step: Lambda=-1.46159390D-01 EMin= 1.20713995D-01 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.430 Iteration 1 RMS(Cart)= 0.12650152 RMS(Int)= 0.00708984 Iteration 2 RMS(Cart)= 0.00872722 RMS(Int)= 0.00001061 Iteration 3 RMS(Cart)= 0.00001037 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.02D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.15584 -0.14945 0.00000 -0.20569 -0.20569 2.95016 R2 3.15584 -0.14945 0.00000 -0.20569 -0.20569 2.95016 A1 1.91063 0.01947 0.00000 0.07339 0.07339 1.98402 Item Value Threshold Converged? Maximum Force 0.149446 0.000450 NO RMS Force 0.122539 0.000300 NO Maximum Displacement 0.137119 0.001800 NO RMS Displacement 0.131464 0.001200 NO Predicted change in Energy=-5.594663D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.128793 0.101800 0.000000 2 8 0 -2.285077 1.150711 0.000000 3 8 0 0.296157 0.739550 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.561155 0.000000 3 O 1.561155 2.613775 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 0.426981 2 8 0 0.000000 1.306887 -0.426981 3 8 0 0.000000 -1.306887 -0.426981 --------------------------------------------------------------------- Rotational constants (GHZ): 43.3389372 9.2497293 7.6228105 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 52.8934773332 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: "\\icnas3.cc.ic.ac.uk\ja1915\SO2optminimum.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) (A2) (B1) (A1) (B2) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872484. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 8 J= 2 Cut=1.00D-07 Err=9.46D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.631798662796E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9913 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 0.019813144 0.124385304 0.000000000 2 8 0.070845948 -0.075055597 0.000000000 3 8 -0.090659092 -0.049329707 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.124385304 RMS 0.064264425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.102901129 RMS 0.085113623 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= -5.44D-02 DEPred=-5.59D-02 R= 9.72D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.72D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.19702 R2 0.04316 0.19702 A1 0.03892 0.03892 0.16229 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.13380 0.15386 0.26866 RFO step: Lambda=-1.12422287D-03 EMin= 1.33804463D-01 Quartic linear search produced a step of 1.32902. Iteration 1 RMS(Cart)= 0.15840514 RMS(Int)= 0.07389426 Iteration 2 RMS(Cart)= 0.07282558 RMS(Int)= 0.00024969 Iteration 3 RMS(Cart)= 0.00030522 RMS(Int)= 0.00000005 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.28D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95016 -0.10290 -0.27336 -0.00363 -0.27699 2.67317 R2 2.95016 -0.10290 -0.27336 -0.00363 -0.27699 2.67317 A1 1.98402 0.02357 0.09754 0.08446 0.18199 2.16602 Item Value Threshold Converged? Maximum Force 0.102901 0.000450 NO RMS Force 0.085114 0.000300 NO Maximum Displacement 0.237614 0.001800 NO RMS Displacement 0.191729 0.001200 NO Predicted change in Energy=-4.410452D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.108764 0.227540 0.000000 2 8 0 -2.238516 1.078829 0.000000 3 8 0 0.229567 0.685692 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.414579 0.000000 3 O 1.414579 2.499199 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 0.331487 2 8 0 0.000000 1.249599 -0.331487 3 8 0 0.000000 -1.249599 -0.331487 --------------------------------------------------------------------- Rotational constants (GHZ): 71.9054945 10.1172785 8.8693406 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 54.4222521749 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: "\\icnas3.cc.ic.ac.uk\ja1915\SO2optminimum.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) (A2) (B1) (A1) (B2) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872484. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 8 J= 2 Cut=1.00D-07 Err=1.64D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.972896098045E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-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 0.001777809 0.011160943 0.000000000 2 8 -0.010840366 -0.003995318 0.000000000 3 8 0.009062557 -0.007165624 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.011160943 RMS 0.006622181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025968631 RMS 0.015838527 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 2 3 DE= -3.41D-02 DEPred=-4.41D-02 R= 7.73D-01 TightC=F SS= 1.41D+00 RLast= 4.32D-01 DXNew= 8.4853D-01 1.2958D+00 Trust test= 7.73D-01 RLast= 4.32D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 A1 R1 0.29271 R2 0.13885 0.29271 A1 0.05706 0.05706 0.16053 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.13833 0.15386 0.45377 RFO step: Lambda=-4.02181268D-03 EMin= 1.38325081D-01 Quartic linear search produced a step of 0.01615. Iteration 1 RMS(Cart)= 0.11899279 RMS(Int)= 0.00697884 Iteration 2 RMS(Cart)= 0.00651673 RMS(Int)= 0.00000057 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.78D-15 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67317 0.00625 -0.00447 -0.00119 -0.00566 2.66751 R2 2.67317 0.00625 -0.00447 -0.00119 -0.00566 2.66751 A1 2.16602 0.02597 0.00294 0.15714 0.16007 2.32609 Item Value Threshold Converged? Maximum Force 0.025969 0.000450 NO RMS Force 0.015839 0.000300 NO Maximum Displacement 0.128416 0.001800 NO RMS Displacement 0.116398 0.001200 NO Predicted change in Energy=-2.118969D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.097939 0.295495 0.000000 2 8 0 -2.289610 1.052128 0.000000 3 8 0 0.269836 0.644438 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.411585 0.000000 3 O 1.411585 2.591712 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 0.279879 2 8 0 0.000000 1.295856 -0.279879 3 8 0 0.000000 -1.295856 -0.279879 --------------------------------------------------------------------- Rotational constants (GHZ): 100.8687331 9.4078771 8.6052758 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 54.2557700686 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: "\\icnas3.cc.ic.ac.uk\ja1915\SO2optminimum.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=2.59D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.997862181828E-01 A.U. after 12 cycles NFock= 11 Conv=0.98D-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 0.000916559 0.005754082 0.000000000 2 8 -0.000289429 -0.002903937 0.000000000 3 8 -0.000627130 -0.002850145 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.005754082 RMS 0.002380074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006953297 RMS 0.004155005 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 2 3 4 DE= -2.50D-03 DEPred=-2.12D-03 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.60D-01 DXNew= 1.4270D+00 4.8082D-01 Trust test= 1.18D+00 RLast= 1.60D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 A1 R1 0.29883 R2 0.14497 0.29883 A1 0.06295 0.06295 0.12324 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.10018 0.15386 0.46687 RFO step: Lambda=-1.59457101D-04 EMin= 1.00176818D-01 Quartic linear search produced a step of 0.56236. Iteration 1 RMS(Cart)= 0.06903291 RMS(Int)= 0.00284098 Iteration 2 RMS(Cart)= 0.00287364 RMS(Int)= 0.00000045 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.33D-16 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66751 -0.00131 -0.00318 -0.01443 -0.01761 2.64990 R2 2.66751 -0.00131 -0.00318 -0.01443 -0.01761 2.64990 A1 2.32609 0.00695 0.09002 0.01147 0.10149 2.42758 Item Value Threshold Converged? Maximum Force 0.006953 0.000450 NO RMS Force 0.004155 0.000300 NO Maximum Displacement 0.086722 0.001800 NO RMS Displacement 0.068017 0.001200 NO Predicted change in Energy=-2.046032D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.090630 0.341386 0.000000 2 8 0 -2.311031 1.032013 0.000000 3 8 0 0.283948 0.618662 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.402265 0.000000 3 O 1.402265 2.627694 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 0.245026 2 8 0 0.000000 1.313847 -0.245026 3 8 0 0.000000 -1.313847 -0.245026 --------------------------------------------------------------------- Rotational constants (GHZ): 131.6043370 9.1519903 8.5569270 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 54.2714066717 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: "\\icnas3.cc.ic.ac.uk\ja1915\SO2optminimum.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=1.27D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100128949453 A.U. after 12 cycles NFock= 11 Conv=0.51D-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 -0.000184091 -0.001155708 0.000000000 2 8 -0.002020296 0.000914326 0.000000000 3 8 0.002204387 0.000241382 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002204387 RMS 0.001115782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002208593 RMS 0.001828896 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 3 4 5 DE= -3.43D-04 DEPred=-2.05D-04 R= 1.68D+00 TightC=F SS= 1.41D+00 RLast= 1.04D-01 DXNew= 1.4270D+00 3.1349D-01 Trust test= 1.68D+00 RLast= 1.04D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 A1 R1 0.30733 R2 0.15347 0.30733 A1 0.04528 0.04528 0.07903 ITU= 1 1 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.06857 0.15386 0.47126 RFO step: Lambda=-2.02922651D-05 EMin= 6.85744519D-02 Quartic linear search produced a step of -0.03684. Iteration 1 RMS(Cart)= 0.00391758 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.83D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64990 0.00221 0.00065 0.00409 0.00474 2.65463 R2 2.64990 0.00221 0.00065 0.00409 0.00474 2.65463 A1 2.42758 0.00053 -0.00374 0.00448 0.00074 2.42832 Item Value Threshold Converged? Maximum Force 0.002209 0.000450 NO RMS Force 0.001829 0.000300 NO Maximum Displacement 0.004759 0.001800 NO RMS Displacement 0.003918 0.001200 NO Predicted change in Energy=-1.063587D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.090670 0.341130 0.000000 2 8 0 -2.313509 1.032539 0.000000 3 8 0 0.286466 0.618393 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.404771 0.000000 3 O 1.404771 2.632753 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 0.245221 2 8 0 0.000000 1.316376 -0.245221 3 8 0 0.000000 -1.316376 -0.245221 --------------------------------------------------------------------- Rotational constants (GHZ): 131.3955929 9.1168549 8.5253269 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 54.2372893354 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: "\\icnas3.cc.ic.ac.uk\ja1915\SO2optminimum.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=2.27D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100137392020 A.U. after 10 cycles NFock= 9 Conv=0.72D-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 0.000039998 0.000251106 0.000000000 2 8 0.000412976 -0.000194521 0.000000000 3 8 -0.000452974 -0.000056585 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000452974 RMS 0.000231284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000455232 RMS 0.000375316 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= -8.44D-06 DEPred=-1.06D-05 R= 7.94D-01 TightC=F SS= 1.41D+00 RLast= 6.74D-03 DXNew= 1.4270D+00 2.0213D-02 Trust test= 7.94D-01 RLast= 6.74D-03 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 A1 R1 0.35361 R2 0.19975 0.35361 A1 0.05877 0.05877 0.08314 ITU= 1 1 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.06888 0.15386 0.56761 RFO step: Lambda= 0.00000000D+00 EMin= 6.88786891D-02 Quartic linear search produced a step of -0.17118. Iteration 1 RMS(Cart)= 0.00063411 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.25D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65463 -0.00046 -0.00081 -0.00003 -0.00084 2.65380 R2 2.65463 -0.00046 -0.00081 -0.00003 -0.00084 2.65380 A1 2.42832 -0.00009 -0.00013 0.00022 0.00010 2.42841 Item Value Threshold Converged? Maximum Force 0.000455 0.000450 NO RMS Force 0.000375 0.000300 NO Maximum Displacement 0.000752 0.001800 YES RMS Displacement 0.000634 0.001200 YES Predicted change in Energy=-3.748128D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.090648 0.341273 0.000000 2 8 0 -2.313134 1.032406 0.000000 3 8 0 0.286068 0.618383 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.404328 0.000000 3 O 1.404328 2.631970 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 0.245112 2 8 0 0.000000 1.315985 -0.245112 3 8 0 0.000000 -1.315985 -0.245112 --------------------------------------------------------------------- Rotational constants (GHZ): 131.5120834 9.1222783 8.5305597 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 54.2430863203 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: "\\icnas3.cc.ic.ac.uk\ja1915\SO2optminimum.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=3.09D-06 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100137768869 A.U. after 9 cycles NFock= 8 Conv=0.55D-08 -V/T= 0.9869 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000307 0.000001930 0.000000000 2 8 -0.000000308 -0.000000940 0.000000000 3 8 0.000000001 -0.000000989 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001930 RMS 0.000000801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002575 RMS 0.000001495 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 7 DE= -3.77D-07 DEPred=-3.75D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 1.19D-03 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 A1 R1 0.35391 R2 0.20006 0.35391 A1 0.05850 0.05850 0.08297 ITU= 0 1 1 1 Eigenvalues --- 0.06886 0.15386 0.56808 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.00060 -0.00060 Iteration 1 RMS(Cart)= 0.00002487 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.39D-15 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65380 0.00000 0.00000 0.00000 0.00000 2.65379 R2 2.65380 0.00000 0.00000 0.00000 0.00000 2.65379 A1 2.42841 0.00000 0.00000 0.00004 0.00004 2.42845 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000031 0.001800 YES RMS Displacement 0.000025 0.001200 YES Predicted change in Energy=-4.850868D-11 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) 139.1377 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.090648 0.341273 0.000000 2 8 0 -2.313134 1.032406 0.000000 3 8 0 0.286068 0.618383 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.404328 0.000000 3 O 1.404328 2.631970 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 0.245112 2 8 0 0.000000 1.315985 -0.245112 3 8 0 0.000000 -1.315985 -0.245112 --------------------------------------------------------------------- Rotational constants (GHZ): 131.5120834 9.1222783 8.5305597 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -1.19678 -1.12965 -0.74431 -0.56855 -0.55394 Alpha occ. eigenvalues -- -0.54778 -0.44872 -0.44785 -0.36034 Alpha virt. eigenvalues -- -0.02178 0.00739 0.10697 0.30008 0.30763 Alpha virt. eigenvalues -- 0.31067 0.32312 0.34853 Condensed to atoms (all electrons): 1 2 3 1 S 4.870468 0.000000 0.000000 2 O 0.000000 6.564766 0.000000 3 O 0.000000 0.000000 6.564766 Mulliken charges: 1 1 S 1.129532 2 O -0.564766 3 O -0.564766 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.129532 2 O -0.564766 3 O -0.564766 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.9412 Tot= 1.9412 N-N= 5.424308632030D+01 E-N=-8.904530056916D+01 KE=-7.645324601778D+00 Symmetry A1 KE=-3.813694288098D+00 Symmetry A2 KE=-4.431928696026D-01 Symmetry B1 KE=-6.627184744319D-01 Symmetry B2 KE=-2.725718969645D+00 1|1| IMPERIAL COLLEGE-CHWS-274|FOpt|RPM6|ZDO|O2S1|JA1915|02-Nov-2017|0 ||# opt=(calcfc,noeigen) freq pm6 geom=connectivity integral=grid=ultr afine||Title Card Required||0,1|S,-1.0906475866,0.3412728849,0.|O,-2.3 131337699,1.0324056652,0.|O,0.2860684788,0.6183827253,0.||Version=EM64 W-G09RevD.01|State=1-A1|HF=-0.1001378|RMSD=5.512e-009|RMSF=8.011e-007| Dipole=-0.1201365,-0.7542074,0.|PG=C02V [C2(S1),SGV(O2)]||@ ERROR IS THE FORCE THAT WELDS MEN TOGETHER.... TRUTH IS COMMUNICATED TO MEN ONLY BY DEEDS OF TRUTH. TOLSTOI,MY RELIGION Job cpu time: 0 days 0 hours 1 minutes 43.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 02 17:00:47 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\SO2optminimum.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. S,0,-1.0906475866,0.3412728849,0. O,0,-2.3131337699,1.0324056652,0. O,0,0.2860684788,0.6183827253,0. 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) 139.1377 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 -1.090648 0.341273 0.000000 2 8 0 -2.313134 1.032406 0.000000 3 8 0 0.286068 0.618383 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.404328 0.000000 3 O 1.404328 2.631970 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 0.245112 2 8 0 0.000000 1.315985 -0.245112 3 8 0 0.000000 -1.315985 -0.245112 --------------------------------------------------------------------- Rotational constants (GHZ): 131.5120834 9.1222783 8.5305597 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 54.2430863203 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: "\\icnas3.cc.ic.ac.uk\ja1915\SO2optminimum.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) = -0.100137768869 A.U. after 2 cycles NFock= 1 Conv=0.61D-09 -V/T= 0.9869 Range of M.O.s used for correlation: 1 17 NBasis= 17 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 17 NOA= 9 NOB= 9 NVA= 8 NVB= 8 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 4 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1855126. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. LinEq1: Iter= 0 NonCon= 9 RMS=6.61D-01 Max=3.27D+00 NDo= 9 AX will form 9 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 9 RMS=1.54D-01 Max=1.05D+00 NDo= 9 LinEq1: Iter= 2 NonCon= 9 RMS=2.35D-02 Max=1.18D-01 NDo= 9 LinEq1: Iter= 3 NonCon= 9 RMS=4.32D-03 Max=1.82D-02 NDo= 9 LinEq1: Iter= 4 NonCon= 9 RMS=6.11D-04 Max=3.12D-03 NDo= 9 LinEq1: Iter= 5 NonCon= 9 RMS=6.48D-05 Max=2.94D-04 NDo= 9 LinEq1: Iter= 6 NonCon= 9 RMS=6.25D-06 Max=2.28D-05 NDo= 9 LinEq1: Iter= 7 NonCon= 9 RMS=1.40D-06 Max=4.89D-06 NDo= 9 LinEq1: Iter= 8 NonCon= 5 RMS=2.73D-07 Max=1.10D-06 NDo= 9 LinEq1: Iter= 9 NonCon= 2 RMS=4.03D-08 Max=1.53D-07 NDo= 9 LinEq1: Iter= 10 NonCon= 0 RMS=5.13D-09 Max=1.42D-08 NDo= 9 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 24.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -1.19678 -1.12965 -0.74431 -0.56855 -0.55394 Alpha occ. eigenvalues -- -0.54778 -0.44872 -0.44785 -0.36034 Alpha virt. eigenvalues -- -0.02178 0.00739 0.10697 0.30008 0.30763 Alpha virt. eigenvalues -- 0.31067 0.32312 0.34853 Condensed to atoms (all electrons): 1 2 3 1 S 4.870468 0.000000 0.000000 2 O 0.000000 6.564766 0.000000 3 O 0.000000 0.000000 6.564766 Mulliken charges: 1 1 S 1.129532 2 O -0.564766 3 O -0.564766 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.129532 2 O -0.564766 3 O -0.564766 APT charges: 1 1 S 1.168245 2 O -0.584122 3 O -0.584122 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.168245 2 O -0.584122 3 O -0.584122 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.9412 Tot= 1.9412 N-N= 5.424308632030D+01 E-N=-8.904530057342D+01 KE=-7.645324601387D+00 Symmetry A1 KE=-3.813694288389D+00 Symmetry A2 KE=-4.431928693531D-01 Symmetry B1 KE=-6.627184741590D-01 Symmetry B2 KE=-2.725718969486D+00 Exact polarizability: 11.288 0.000 52.570 0.000 0.000 9.464 Approx polarizability: 8.350 0.000 60.487 0.000 0.000 8.524 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 --- -0.3238 -0.1551 -0.0176 -0.0013 0.1923 1.8663 Low frequencies --- 224.4500 992.7334 1284.2911 Diagonal vibrational polarizability: 0.0000000 3.3448359 39.2361760 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 -- 224.4500 992.7334 1284.2911 Red. masses -- 20.3584 16.5853 20.8734 Frc consts -- 0.6043 9.6303 20.2848 IR Inten -- 73.0174 8.4666 205.0070 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 -- 13.72301 197.83887 211.56187 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) 6.31158 0.43780 0.40940 Rotational constants (GHZ): 131.51208 9.12228 8.53056 Zero-point vibrational energy 14962.1 (Joules/Mol) 3.57604 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 322.93 1428.32 1847.81 (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 19.602 Vibrational 3.936 2.345 2.048 Vibration 1 0.649 1.804 1.923 Q Log10(Q) Ln(Q) Total Bot 0.315140D+09 8.498504 19.568528 Total V=0 0.131751D+12 11.119754 25.604181 Vib (Bot) 0.365385D-02 -2.437249 -5.611973 Vib (Bot) 1 0.879624D+00 -0.055703 -0.128261 Vib (V=0) 0.152757D+01 0.184002 0.423679 Vib (V=0) 1 0.151180D+01 0.179494 0.413301 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.201065D+08 7.303337 16.816555 Rotational 0.428959D+04 3.632416 8.363946 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000307 0.000001928 0.000000000 2 8 -0.000000308 -0.000000940 0.000000000 3 8 0.000000000 -0.000000989 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001928 RMS 0.000000801 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002573 RMS 0.000001494 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 0.54139 R2 0.00994 0.54139 A1 0.05948 0.05948 0.07091 ITU= 0 Eigenvalues --- 0.05661 0.53145 0.56563 Angle between quadratic step and forces= 3.18 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00003021 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.00D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65380 0.00000 0.00000 -0.00001 -0.00001 2.65379 R2 2.65380 0.00000 0.00000 -0.00001 -0.00001 2.65379 A1 2.42841 0.00000 0.00000 0.00005 0.00005 2.42846 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000038 0.001800 YES RMS Displacement 0.000030 0.001200 YES Predicted change in Energy=-5.892044D-11 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) 139.1377 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-274|Freq|RPM6|ZDO|O2S1|JA1915|02-Nov-2017|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|S,-1.0906475866,0.3412728849,0.|O,-2.3131337699,1. 0324056652,0.|O,0.2860684788,0.6183827253,0.||Version=EM64W-G09RevD.01 |State=1-A1|HF=-0.1001378|RMSD=6.079e-010|RMSF=8.006e-007|ZeroPoint=0. 0056988|Thermal=0.0091046|Dipole=-0.1201365,-0.7542075,0.|DipoleDeriv= 1.7514489,-0.0951518,0.,-0.0951518,1.1692503,0.,0.,0.,0.5840372,-0.829 0928,-0.007874,0.,0.3883478,-0.6312562,0.,0.,0.,-0.292017,-0.9223561,0 .1030259,0.,-0.2931958,-0.5379929,0.,0.,0.,-0.292017|Polar=51.5030563, -6.696396,10.5302868,0.,0.,11.2880261|HyperPolar=-39.7516275,-78.84901 42,27.2432734,0.3225873,0.,0.,0.,0.7658218,4.8077671,0.|PG=C02V [C2(S1 ),SGV(O2)]|NImag=0||0.91302322,-0.12774032,0.13142745,0.,0.,0.00000207 ,-0.40777778,0.19596978,0.,0.43190077,0.22995436,-0.11444764,0.,-0.216 07013,0.11955296,0.,0.,-0.00000105,0.,0.,0.00000051,-0.50524531,-0.068 22953,0.,-0.02412303,-0.01388414,0.,0.52936825,-0.10221410,-0.01698011 ,0.,0.02010051,-0.00510521,0.,0.08211358,0.02208549,0.,0.,-0.00000105, 0.,0.,0.00000057,0.,0.,0.00000051||-0.00000031,-0.00000193,0.,0.000000 31,0.00000094,0.,0.,0.00000099,0.|||@ I CLAIM NOT TO HAVE CONTROLLED EVENTS, BUT CONFESS PLAINLY THAT EVENTS HAVE CONTROLLED ME. A. LINCOLN Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 02 17:01:16 2017.