Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8864. 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 20-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Method 3 Xylylene SO2 \CP2215_SO2.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 0.12987 0.02165 0. O -1.33973 0.02165 0. O 0.47563 -1.20228 0.51453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4696 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.372 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 104.5968 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 0.129870 0.021645 0.000000 2 8 0 -1.339730 0.021645 0.000000 3 8 0 0.475626 -1.202279 0.514533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.469600 0.000000 3 O 1.371962 2.249055 0.000000 Stoichiometry O2S Framework group CS[SG(O2S)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.434868 0.000000 2 8 0 1.121696 -0.514617 0.000000 3 8 0 -1.121696 -0.355118 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 42.0822544 12.4662881 9.6172965 Standard basis: VSTO-6G (5D, 7F) There are 13 symmetry adapted cartesian basis functions of A' symmetry. There are 5 symmetry adapted cartesian basis functions of A" symmetry. There are 12 symmetry adapted basis functions of A' symmetry. There are 5 symmetry adapted basis functions of A" symmetry. 17 basis functions, 108 primitive gaussians, 18 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 54.9571504585 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 17 RedAO= T EigKep= 1.41D+00 NBF= 12 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 12 5 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') Virtual (A") (A') (A') (A") (A") (A') (A') (A') The electronic state of the initial guess is 1-A'. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872434. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 13 J= 7 Cut=1.00D-07 Err=9.09D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.727471917267E-01 A.U. after 15 cycles NFock= 14 Conv=0.44D-08 -V/T= 0.9904 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=1855063. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 12. LinEq1: Iter= 0 NonCon= 9 RMS=4.79D-02 Max=2.07D-01 NDo= 9 AX will form 12 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 9 RMS=1.94D-02 Max=9.73D-02 NDo= 12 LinEq1: Iter= 2 NonCon= 9 RMS=3.12D-03 Max=1.44D-02 NDo= 12 LinEq1: Iter= 3 NonCon= 9 RMS=5.95D-04 Max=2.42D-03 NDo= 12 LinEq1: Iter= 4 NonCon= 9 RMS=2.01D-04 Max=7.45D-04 NDo= 12 LinEq1: Iter= 5 NonCon= 9 RMS=5.09D-05 Max=2.53D-04 NDo= 12 LinEq1: Iter= 6 NonCon= 9 RMS=1.08D-05 Max=3.57D-05 NDo= 12 LinEq1: Iter= 7 NonCon= 9 RMS=2.26D-06 Max=7.11D-06 NDo= 12 LinEq1: Iter= 8 NonCon= 6 RMS=3.80D-07 Max=1.05D-06 NDo= 12 LinEq1: Iter= 9 NonCon= 6 RMS=5.21D-08 Max=2.07D-07 NDo= 12 LinEq1: Iter= 10 NonCon= 0 RMS=5.17D-09 Max=2.37D-08 NDo= 12 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 (A') (A') (A') (A") (A') (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A") (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -1.24631 -1.07217 -0.74772 -0.57397 -0.56164 Alpha occ. eigenvalues -- -0.53625 -0.44223 -0.42863 -0.37779 Alpha virt. eigenvalues -- -0.03524 0.03309 0.04429 0.23677 0.24647 Alpha virt. eigenvalues -- 0.25320 0.26444 0.30273 Condensed to atoms (all electrons): 1 2 3 1 S 4.754976 0.000000 0.000000 2 O 0.000000 6.642248 0.000000 3 O 0.000000 0.000000 6.602776 Mulliken charges: 1 1 S 1.245024 2 O -0.642248 3 O -0.602776 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.245024 2 O -0.642248 3 O -0.602776 APT charges: 1 1 S 1.245024 2 O -0.642248 3 O -0.602776 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.245024 2 O -0.642248 3 O -0.602776 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1789 Y= 4.3120 Z= 0.0000 Tot= 4.3158 N-N= 5.495715045854D+01 E-N=-9.048772592145D+01 KE=-7.598625910089D+00 Symmetry A' KE=-6.505844073034D+00 Symmetry A" KE=-1.092781837054D+00 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 35.770 -3.024 16.476 0.000 0.000 6.332 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 -0.072501297 0.031277955 -0.013149137 2 8 0.011326736 0.035287011 -0.014834529 3 8 0.061174561 -0.066564966 0.027983666 ------------------------------------------------------------------- Cartesian Forces: Max 0.072501297 RMS 0.043406972 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.106304549 RMS 0.078960012 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 0.48973 R2 0.06301 0.69283 A1 0.13570 0.13161 0.36808 ITU= 0 Eigenvalues --- 0.26484 0.50511 0.78068 RFO step: Lambda=-3.65478209D-02 EMin= 2.64842248D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.16735476 RMS(Int)= 0.04475723 Iteration 2 RMS(Cart)= 0.05553658 RMS(Int)= 0.00156215 Iteration 3 RMS(Cart)= 0.00155080 RMS(Int)= 0.00000014 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.36D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77714 -0.01133 0.00000 -0.10073 -0.10073 2.67641 R2 2.59263 0.08529 0.00000 0.07664 0.07664 2.66927 A1 1.82556 0.10630 0.00000 0.27158 0.27158 2.09714 Item Value Threshold Converged? Maximum Force 0.106305 0.000450 NO RMS Force 0.078960 0.000300 NO Maximum Displacement 0.228584 0.001800 NO RMS Displacement 0.218657 0.001200 NO Predicted change in Energy=-1.991444D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.037685 -0.039607 0.025750 2 8 0 -1.368506 0.116089 -0.039704 3 8 0 0.596587 -1.235471 0.528487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.416298 0.000000 3 O 1.412518 2.451764 0.000000 Stoichiometry O2S Framework group CS[SG(O2S)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.352763 0.000000 2 8 0 1.225876 -0.356552 0.000000 3 8 0 -1.225876 -0.348974 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 63.4943945 10.5125276 9.0192452 Standard basis: VSTO-6G (5D, 7F) There are 13 symmetry adapted cartesian basis functions of A' symmetry. There are 5 symmetry adapted cartesian basis functions of A" symmetry. There are 12 symmetry adapted basis functions of A' symmetry. There are 5 symmetry adapted basis functions of A" symmetry. 17 basis functions, 108 primitive gaussians, 18 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 54.5277676430 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 17 RedAO= T EigKep= 1.41D+00 NBF= 12 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 12 5 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Method 3 Xylylene SO2\CP2215_SO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999615 0.000000 0.000000 -0.027763 Ang= -3.18 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A") (A') (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872434. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 13 J= 1 Cut=1.00D-07 Err=1.76D-02 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.951050028309E-01 A.U. after 14 cycles NFock= 13 Conv=0.44D-08 -V/T= 0.9875 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 -0.010193448 -0.007481054 0.003145008 2 8 -0.008071263 0.013882262 -0.005836052 3 8 0.018264711 -0.006401207 0.002691044 ------------------------------------------------------------------- Cartesian Forces: Max 0.018264711 RMS 0.009681038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037440755 RMS 0.023686197 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= -2.24D-02 DEPred=-1.99D-02 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9887D-01 Trust test= 1.12D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.50494 R2 0.02441 0.68350 A1 0.10256 0.08015 0.26899 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.22091 0.52806 0.70846 RFO step: Lambda=-2.05425838D-03 EMin= 2.20906325D-01 Quartic linear search produced a step of 0.58858. Iteration 1 RMS(Cart)= 0.14935634 RMS(Int)= 0.01248159 Iteration 2 RMS(Cart)= 0.01008276 RMS(Int)= 0.00004213 Iteration 3 RMS(Cart)= 0.00005488 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.25D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67641 0.00981 -0.05929 0.02397 -0.03532 2.64110 R2 2.66927 0.01360 0.04511 -0.04193 0.00318 2.67245 A1 2.09714 0.03744 0.15985 0.05076 0.21061 2.30775 Item Value Threshold Converged? Maximum Force 0.037441 0.000450 NO RMS Force 0.023686 0.000300 NO Maximum Displacement 0.144616 0.001800 NO RMS Displacement 0.152556 0.001200 NO Predicted change in Energy=-2.010048D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.022169 -0.102882 0.052351 2 8 0 -1.385179 0.182018 -0.067420 3 8 0 0.673115 -1.238124 0.529602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.397608 0.000000 3 O 1.414200 2.570956 0.000000 Stoichiometry O2S Framework group CS[SG(O2S)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.284685 0.000000 2 8 0 1.285315 -0.264200 0.000000 3 8 0 -1.285315 -0.305170 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 97.5188521 9.5601349 8.7065950 Standard basis: VSTO-6G (5D, 7F) There are 13 symmetry adapted cartesian basis functions of A' symmetry. There are 5 symmetry adapted cartesian basis functions of A" symmetry. There are 12 symmetry adapted basis functions of A' symmetry. There are 5 symmetry adapted basis functions of A" symmetry. 17 basis functions, 108 primitive gaussians, 18 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 54.3529537593 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 17 RedAO= T EigKep= 1.41D+00 NBF= 12 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 12 5 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Method 3 Xylylene SO2\CP2215_SO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.000000 0.000000 -0.008438 Ang= -0.97 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A") (A') (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872434. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 13 J= 1 Cut=1.00D-07 Err=1.19D-02 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.994489837804E-01 A.U. after 14 cycles NFock= 13 Conv=0.42D-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 0.011069324 -0.010097970 0.004245150 2 8 -0.013194191 0.006409303 -0.002694447 3 8 0.002124867 0.003688667 -0.001550702 ------------------------------------------------------------------- Cartesian Forces: Max 0.013194191 RMS 0.007344477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014404996 RMS 0.010288225 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= -4.34D-03 DEPred=-2.01D-03 R= 2.16D+00 TightC=F SS= 1.41D+00 RLast= 2.14D-01 DXNew= 8.4853D-01 6.4072D-01 Trust test= 2.16D+00 RLast= 2.14D-01 DXMaxT set to 6.41D-01 The second derivative matrix: R1 R2 A1 R1 0.51568 R2 -0.00659 0.71416 A1 0.06476 0.06429 0.13922 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.12138 0.52642 0.72126 RFO step: Lambda=-6.06909058D-04 EMin= 1.21375051D-01 Quartic linear search produced a step of 0.41938. Iteration 1 RMS(Cart)= 0.07333720 RMS(Int)= 0.00277096 Iteration 2 RMS(Cart)= 0.00256832 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.51D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64110 0.01440 -0.01481 0.02856 0.01375 2.65484 R2 2.67245 -0.00244 0.00133 -0.01363 -0.01230 2.66015 A1 2.30775 0.01020 0.08832 0.01281 0.10113 2.40888 Item Value Threshold Converged? Maximum Force 0.014405 0.000450 NO RMS Force 0.010288 0.000300 NO Maximum Displacement 0.065966 0.001800 NO RMS Displacement 0.072467 0.001200 NO Predicted change in Energy=-4.339322D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.044500 -0.137790 0.067026 2 8 0 -1.396567 0.213981 -0.080857 3 8 0 0.706834 -1.235179 0.528364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.404883 0.000000 3 O 1.407693 2.625931 0.000000 Stoichiometry O2S Framework group CS[SG(O2S)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.251878 0.000000 2 8 0 1.312959 -0.247957 0.000000 3 8 0 -1.312959 -0.255799 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 124.5432104 9.1642820 8.5361641 Standard basis: VSTO-6G (5D, 7F) There are 13 symmetry adapted cartesian basis functions of A' symmetry. There are 5 symmetry adapted cartesian basis functions of A" symmetry. There are 12 symmetry adapted basis functions of A' symmetry. There are 5 symmetry adapted basis functions of A" symmetry. 17 basis functions, 108 primitive gaussians, 18 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 54.2365438670 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 17 RedAO= T EigKep= 1.41D+00 NBF= 12 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 12 5 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Method 3 Xylylene SO2\CP2215_SO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.000000 0.000000 0.005968 Ang= 0.68 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872434. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 13 J= 5 Cut=1.00D-07 Err=7.89D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100121228253 A.U. after 13 cycles NFock= 12 Conv=0.58D-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 0.001310502 -0.002421882 0.001018150 2 8 -0.000412730 0.000465732 -0.000195792 3 8 -0.000897772 0.001956150 -0.000822358 ------------------------------------------------------------------- Cartesian Forces: Max 0.002421882 RMS 0.001262886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002273628 RMS 0.001465321 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= -6.72D-04 DEPred=-4.34D-04 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 1.03D-01 DXNew= 1.0776D+00 3.0841D-01 Trust test= 1.55D+00 RLast= 1.03D-01 DXMaxT set to 6.41D-01 The second derivative matrix: R1 R2 A1 R1 0.55159 R2 0.02494 0.69397 A1 0.06520 0.07935 0.09184 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07363 0.55240 0.71138 RFO step: Lambda=-1.20660579D-05 EMin= 7.36301303D-02 Quartic linear search produced a step of 0.14229. Iteration 1 RMS(Cart)= 0.01249016 RMS(Int)= 0.00009572 Iteration 2 RMS(Cart)= 0.00009722 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.55D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65484 0.00053 0.00196 -0.00289 -0.00094 2.65391 R2 2.66015 -0.00227 -0.00175 -0.00367 -0.00542 2.65473 A1 2.40888 0.00099 0.01439 0.00429 0.01868 2.42756 Item Value Threshold Converged? Maximum Force 0.002274 0.000450 NO RMS Force 0.001465 0.000300 NO Maximum Displacement 0.012821 0.001800 NO RMS Displacement 0.012459 0.001200 NO Predicted change in Energy=-1.296462D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.048990 -0.144575 0.069878 2 8 0 -1.396874 0.218958 -0.082949 3 8 0 0.711629 -1.233371 0.527604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.404387 0.000000 3 O 1.404825 2.632075 0.000000 Stoichiometry O2S Framework group CS[SG(O2S)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.245440 0.000000 2 8 0 1.316038 -0.244814 0.000000 3 8 0 -1.316038 -0.246066 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 131.1613078 9.1215492 8.5284428 Standard basis: VSTO-6G (5D, 7F) There are 13 symmetry adapted cartesian basis functions of A' symmetry. There are 5 symmetry adapted cartesian basis functions of A" symmetry. There are 12 symmetry adapted basis functions of A' symmetry. There are 5 symmetry adapted basis functions of A" symmetry. 17 basis functions, 108 primitive gaussians, 18 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 54.2402201558 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 17 RedAO= T EigKep= 1.41D+00 NBF= 12 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 12 5 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Method 3 Xylylene SO2\CP2215_SO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001172 Ang= 0.13 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872434. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 13 J= 5 Cut=1.00D-07 Err=1.62D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100137551025 A.U. after 12 cycles NFock= 11 Conv=0.38D-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 0.000229287 -0.000350594 0.000147388 2 8 0.000019007 -0.000005021 0.000002111 3 8 -0.000248294 0.000355615 -0.000149499 ------------------------------------------------------------------- Cartesian Forces: Max 0.000355615 RMS 0.000212933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000458761 RMS 0.000265112 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 5 DE= -1.63D-05 DEPred=-1.30D-05 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 1.95D-02 DXNew= 1.0776D+00 5.8426D-02 Trust test= 1.26D+00 RLast= 1.95D-02 DXMaxT set to 6.41D-01 The second derivative matrix: R1 R2 A1 R1 0.58496 R2 0.01902 0.65703 A1 0.06453 0.09440 0.08377 ITU= 1 1 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.06156 0.58272 0.68147 RFO step: Lambda=-1.60801581D-07 EMin= 6.15646927D-02 Quartic linear search produced a step of 0.09270. Iteration 1 RMS(Cart)= 0.00075433 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.87D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65391 -0.00002 -0.00009 -0.00004 -0.00013 2.65378 R2 2.65473 -0.00046 -0.00050 -0.00035 -0.00086 2.65388 A1 2.42756 0.00000 0.00173 -0.00062 0.00111 2.42867 Item Value Threshold Converged? Maximum Force 0.000459 0.000450 NO RMS Force 0.000265 0.000300 YES Maximum Displacement 0.000900 0.001800 YES RMS Displacement 0.000754 0.001200 YES Predicted change in Energy=-1.952279D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.049213 -0.145051 0.070078 2 8 0 -1.396799 0.219193 -0.083049 3 8 0 0.711778 -1.233131 0.527503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.404319 0.000000 3 O 1.404372 2.632132 0.000000 Stoichiometry O2S Framework group CS[SG(O2S)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.245029 0.000000 2 8 0 1.316066 -0.244953 0.000000 3 8 0 -1.316066 -0.245105 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 131.6012112 9.1211598 8.5299563 Standard basis: VSTO-6G (5D, 7F) There are 13 symmetry adapted cartesian basis functions of A' symmetry. There are 5 symmetry adapted cartesian basis functions of A" symmetry. There are 12 symmetry adapted basis functions of A' symmetry. There are 5 symmetry adapted basis functions of A" symmetry. 17 basis functions, 108 primitive gaussians, 18 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 54.2425936422 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 17 RedAO= T EigKep= 1.41D+00 NBF= 12 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 12 5 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Method 3 Xylylene SO2\CP2215_SO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000195 Ang= 0.02 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872434. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 13 J= 5 Cut=1.00D-07 Err=8.92D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100137764120 A.U. after 10 cycles NFock= 9 Conv=0.56D-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 0.000034046 -0.000034674 0.000014577 2 8 0.000005170 -0.000008619 0.000003623 3 8 -0.000039216 0.000043293 -0.000018200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043293 RMS 0.000026732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060720 RMS 0.000037158 Search for a local minimum. Step number 6 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -2.13D-07 DEPred=-1.95D-07 R= 1.09D+00 Trust test= 1.09D+00 RLast= 1.41D-03 DXMaxT set to 6.41D-01 The second derivative matrix: R1 R2 A1 R1 0.55807 R2 0.00591 0.56497 A1 0.05831 0.07756 0.08480 ITU= 0 1 1 1 Eigenvalues --- 0.06605 0.55480 0.58700 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.08448 -0.08448 Iteration 1 RMS(Cart)= 0.00012811 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.05D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65378 -0.00001 -0.00001 0.00001 0.00000 2.65378 R2 2.65388 -0.00006 -0.00007 -0.00001 -0.00009 2.65379 A1 2.42867 -0.00002 0.00009 -0.00025 -0.00016 2.42851 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.000135 0.001800 YES RMS Displacement 0.000128 0.001200 YES Predicted change in Energy=-4.175204D-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) 1.4044 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 139.1527 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.049213 -0.145051 0.070078 2 8 0 -1.396799 0.219193 -0.083049 3 8 0 0.711778 -1.233131 0.527503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.404319 0.000000 3 O 1.404372 2.632132 0.000000 Stoichiometry O2S Framework group CS[SG(O2S)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.245029 0.000000 2 8 0 1.316066 -0.244953 0.000000 3 8 0 -1.316066 -0.245105 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 131.6012112 9.1211598 8.5299563 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -1.19674 -1.12964 -0.74431 -0.56854 -0.55393 Alpha occ. eigenvalues -- -0.54778 -0.44871 -0.44785 -0.36034 Alpha virt. eigenvalues -- -0.02178 0.00737 0.10699 0.30009 0.30765 Alpha virt. eigenvalues -- 0.31068 0.32314 0.34854 Condensed to atoms (all electrons): 1 2 3 1 S 4.870520 0.000000 0.000000 2 O 0.000000 6.564726 0.000000 3 O 0.000000 0.000000 6.564754 Mulliken charges: 1 1 S 1.129480 2 O -0.564726 3 O -0.564754 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.129480 2 O -0.564726 3 O -0.564754 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 1.9703 Z= 0.0000 Tot= 1.9703 N-N= 5.424259364217D+01 E-N=-8.904450548340D+01 KE=-7.645271133945D+00 Symmetry A' KE=-6.539373134646D+00 Symmetry A" KE=-1.105897999299D+00 1|1| IMPERIAL COLLEGE-CHWS-294|FOpt|RPM6|ZDO|O2S1|CP2215|20-Mar-2018|0 ||# opt=(calcfc,noeigen) freq pm6 geom=connectivity integral=grid=ultr afine||Title Card Required||0,1|S,-0.0492125419,-0.1450512022,0.070078 4769|O,-1.3967994102,0.2191932727,-0.0830485568|O,0.7117779221,-1.2331 307606,0.5275031098||Version=EM64W-G09RevD.01|State=1-A'|HF=-0.1001378 |RMSD=5.582e-009|RMSF=2.673e-005|Dipole=0.4638946,0.5725288,-0.240689| PG=CS [SG(O2S1)]||@ DIATOMIC MOLECULES ARE PECULIAR BECAUSE THEY ONLY HAVE TWO ENDS, AND THESE ENDS ARE VERY CLOSE TOGETHER. KLAUS RUEDENBERG, REV.MOD.PHYS. PG 176, 32, (1960) Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 20 12:28:54 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Method 3 Xylylene SO2\CP2215_SO2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. S,0,-0.0492125419,-0.1450512022,0.0700784769 O,0,-1.3967994102,0.2191932727,-0.0830485568 O,0,0.7117779221,-1.2331307606,0.5275031098 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) 1.4044 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 139.1527 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 -0.049213 -0.145051 0.070078 2 8 0 -1.396799 0.219193 -0.083049 3 8 0 0.711778 -1.233131 0.527503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.404319 0.000000 3 O 1.404372 2.632132 0.000000 Stoichiometry O2S Framework group CS[SG(O2S)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.245029 0.000000 2 8 0 1.316066 -0.244953 0.000000 3 8 0 -1.316066 -0.245105 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 131.6012112 9.1211598 8.5299563 Standard basis: VSTO-6G (5D, 7F) There are 13 symmetry adapted cartesian basis functions of A' symmetry. There are 5 symmetry adapted cartesian basis functions of A" symmetry. There are 12 symmetry adapted basis functions of A' symmetry. There are 5 symmetry adapted basis functions of A" symmetry. 17 basis functions, 108 primitive gaussians, 18 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 54.2425936422 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 17 RedAO= T EigKep= 1.41D+00 NBF= 12 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 12 5 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Method 3 Xylylene SO2\CP2215_SO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872434. 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) = -0.100137764120 A.U. after 2 cycles NFock= 1 Conv=0.90D-09 -V/T= 0.9869 Range of M.O.s used for correlation: 1 17 NBasis= 17 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 17 NOA= 9 NOB= 9 NVA= 8 NVB= 8 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 4 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1855080. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 12. LinEq1: Iter= 0 NonCon= 12 RMS=6.13D-01 Max=3.27D+00 NDo= 12 AX will form 12 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 12 RMS=1.47D-01 Max=9.32D-01 NDo= 12 LinEq1: Iter= 2 NonCon= 12 RMS=1.99D-02 Max=1.14D-01 NDo= 12 LinEq1: Iter= 3 NonCon= 12 RMS=3.57D-03 Max=1.80D-02 NDo= 12 LinEq1: Iter= 4 NonCon= 12 RMS=5.56D-04 Max=2.28D-03 NDo= 12 LinEq1: Iter= 5 NonCon= 12 RMS=6.31D-05 Max=2.95D-04 NDo= 12 LinEq1: Iter= 6 NonCon= 12 RMS=6.25D-06 Max=2.28D-05 NDo= 12 LinEq1: Iter= 7 NonCon= 12 RMS=1.40D-06 Max=4.89D-06 NDo= 12 LinEq1: Iter= 8 NonCon= 8 RMS=2.73D-07 Max=1.10D-06 NDo= 12 LinEq1: Iter= 9 NonCon= 7 RMS=6.33D-08 Max=2.27D-07 NDo= 12 LinEq1: Iter= 10 NonCon= 0 RMS=6.31D-09 Max=2.64D-08 NDo= 12 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 20.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -1.19674 -1.12964 -0.74431 -0.56854 -0.55393 Alpha occ. eigenvalues -- -0.54778 -0.44871 -0.44785 -0.36034 Alpha virt. eigenvalues -- -0.02178 0.00737 0.10699 0.30009 0.30765 Alpha virt. eigenvalues -- 0.31068 0.32314 0.34854 Condensed to atoms (all electrons): 1 2 3 1 S 4.870520 0.000000 0.000000 2 O 0.000000 6.564726 0.000000 3 O 0.000000 0.000000 6.564754 Mulliken charges: 1 1 S 1.129480 2 O -0.564726 3 O -0.564754 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.129480 2 O -0.564726 3 O -0.564754 APT charges: 1 1 S 1.263840 2 O -0.631898 3 O -0.631941 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.263840 2 O -0.631898 3 O -0.631941 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 1.9703 Z= 0.0000 Tot= 1.9703 N-N= 5.424259364217D+01 E-N=-8.904450548524D+01 KE=-7.645271133942D+00 Symmetry A' KE=-6.539373134487D+00 Symmetry A" KE=-1.105897999455D+00 Exact polarizability: 44.175 0.003 10.190 0.000 0.000 7.693 Approx polarizability: 50.685 0.003 8.650 0.000 0.000 6.320 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.8314 -0.0014 -0.0012 0.0130 4.7465 6.6152 Low frequencies --- 224.4155 992.6368 1284.2508 Diagonal vibrational polarizability: 3.4242444 34.1589613 0.0000000 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A' A' A' Frequencies -- 224.4155 992.6368 1284.2508 Red. masses -- 20.3591 16.5848 20.8738 Frc consts -- 0.6041 9.6281 20.2839 IR Inten -- 63.1106 15.9522 209.8608 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.52 0.00 0.00 0.19 0.00 0.55 0.00 0.00 2 8 -0.30 -0.52 0.00 0.67 -0.19 0.00 -0.55 0.21 0.00 3 8 0.30 -0.52 0.00 -0.67 -0.19 0.00 -0.55 -0.21 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 8 and mass 15.99491 Molecular mass: 63.96190 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 13.71371 197.86313 211.57684 X 1.00000 -0.00006 0.00000 Y 0.00006 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 6.31585 0.43775 0.40937 Rotational constants (GHZ): 131.60121 9.12116 8.52996 Zero-point vibrational energy 14961.1 (Joules/Mol) 3.57579 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 322.88 1428.18 1847.75 (Kelvin) Zero-point correction= 0.005698 (Hartree/Particle) Thermal correction to Energy= 0.009104 Thermal correction to Enthalpy= 0.010048 Thermal correction to Gibbs Free Energy= -0.019131 Sum of electronic and zero-point Energies= -0.094439 Sum of electronic and thermal Energies= -0.091034 Sum of electronic and thermal Enthalpies= -0.090089 Sum of electronic and thermal Free Energies= -0.119269 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 5.713 8.307 61.413 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.386 Rotational 0.889 2.981 20.979 Vibrational 3.936 2.345 2.049 Vibration 1 0.649 1.804 1.923 Q Log10(Q) Ln(Q) Total Bot 0.630445D+09 8.799647 20.261937 Total V=0 0.263462D+12 11.420718 26.297175 Vib (Bot) 0.365569D-02 -2.437030 -5.611470 Vib (Bot) 1 0.879772D+00 -0.055630 -0.128092 Vib (V=0) 0.152771D+01 0.184040 0.423769 Vib (V=0) 1 0.151193D+01 0.179531 0.413386 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.201065D+08 7.303337 16.816555 Rotational 0.857710D+04 3.933340 9.056851 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000034049 -0.000034675 0.000014577 2 8 0.000005170 -0.000008618 0.000003623 3 8 -0.000039219 0.000043294 -0.000018201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043294 RMS 0.000026733 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000060722 RMS 0.000037160 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 0.54137 R2 0.00993 0.54126 A1 0.05946 0.05946 0.07084 ITU= 0 Eigenvalues --- 0.05654 0.53139 0.56554 Angle between quadratic step and forces= 50.42 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00016615 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.63D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65378 -0.00001 0.00000 0.00001 0.00001 2.65379 R2 2.65388 -0.00006 0.00000 -0.00009 -0.00009 2.65379 A1 2.42867 -0.00002 0.00000 -0.00022 -0.00022 2.42846 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.000170 0.001800 YES RMS Displacement 0.000166 0.001200 YES Predicted change in Energy=-4.807815D-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) 1.4044 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 139.1527 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-294|Freq|RPM6|ZDO|O2S1|CP2215|20-Mar-2018|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|S,-0.0492125419,-0.1450512022,0.0700784769|O,-1.39 67994102,0.2191932727,-0.0830485568|O,0.7117779221,-1.2331307606,0.527 5031098||Version=EM64W-G09RevD.01|State=1-A'|HF=-0.1001378|RMSD=8.980e -010|RMSF=2.673e-005|ZeroPoint=0.0056984|Thermal=0.0091042|Dipole=0.46 38946,0.5725288,-0.240689|DipoleDeriv=1.5823854,-0.3080634,0.1295087,- 0.3079926,1.300706,-0.2003145,0.1294789,-0.2003145,0.9084277,-0.933026 ,0.1931193,-0.0811867,0.0375599,-0.5297739,0.0494717,-0.0157901,0.0494 717,-0.4328928,-0.6493595,0.1149442,-0.0483221,0.270433,-0.7709318,0.1 508438,-0.1136891,0.1508438,-0.4755326|Polar=31.9988954,-15.0219583,20 .1619899,6.3151759,-5.2417355,9.8970389|HyperPolar=107.2213617,-1.0738 414,-37.8839656,66.1405038,0.451439,15.3812454,-29.1503405,-7.7626954, 10.9376169,-3.2530172|PG=CS [SG(O2S1)]|NImag=0||0.63878682,-0.36348734 ,0.34465864,0.15280874,-0.14488881,0.06092121,-0.46977353,0.15645334,- 0.06577241,0.48721385,0.12512763,-0.04457135,0.01873962,-0.14962531,0. 05457562,-0.05260319,0.01873962,-0.00787332,0.06290193,-0.02294356,0.0 0964498,-0.16901329,0.20703382,-0.08703625,-0.01744040,0.02449780,-0.0 1029879,0.18645376,0.23835950,-0.30008740,0.12614922,-0.00682795,-0.01 000416,0.00420390,-0.23153147,0.31009157,-0.10020545,0.12614922,-0.053 04794,0.00287045,0.00420390,-0.00177162,0.09733498,-0.13035311,0.05481 958||-0.00003405,0.00003468,-0.00001458,-0.00000517,0.00000862,-0.0000 0362,0.00003922,-0.00004329,0.00001820|||@ DIATOMIC MOLECULES ARE PECULIAR BECAUSE THEY ONLY HAVE TWO ENDS, AND THESE ENDS ARE VERY CLOSE TOGETHER. KLAUS RUEDENBERG, REV.MOD.PHYS. PG 176, 32, (1960) Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 20 12:28:57 2018.