Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/110388/Gau-2765.inp" -scrdir="/scratch/webmo-13362/110388/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 2766. 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 22-Apr-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------- O2S opt ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S O 1 B1 O 1 B2 2 A1 Variables: B1 1.4637 B2 1.4637 A1 119.11748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4637 estimate D2E/DX2 ! ! R2 R(1,3) 1.4637 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.1175 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.463701 3 8 0 1.278724 0.000000 -0.712240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.463701 0.000000 3 O 1.463701 2.523856 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 0.370795 2 8 0 0.000000 1.261928 -0.370795 3 8 0 0.000000 -1.261928 -0.370795 --------------------------------------------------------------------- Rotational constants (GHZ): 57.4681319 9.9205570 8.4601124 Standard basis: 6-31G(d) (6D, 7F) There are 21 symmetry adapted cartesian basis functions of A1 symmetry. There are 5 symmetry adapted cartesian basis functions of A2 symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 15 symmetry adapted cartesian basis functions of B2 symmetry. There are 21 symmetry adapted basis functions of A1 symmetry. There are 5 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 15 symmetry adapted basis functions of B2 symmetry. 49 basis functions, 108 primitive gaussians, 49 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 105.9715320241 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 49 RedAO= T EigKep= 1.40D-02 NBF= 21 5 8 15 NBsUse= 49 1.00D-06 EigRej= -1.00D+00 NBFU= 21 5 8 15 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=1650241. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -548.587464022 A.U. after 12 cycles NFock= 12 Conv=0.61D-08 -V/T= 2.0049 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -89.08315 -19.21146 -19.21146 -8.12306 -6.08686 Alpha occ. eigenvalues -- -6.08672 -6.08153 -1.13818 -1.04700 -0.64399 Alpha occ. eigenvalues -- -0.49079 -0.48958 -0.48736 -0.36622 -0.35417 Alpha occ. eigenvalues -- -0.33015 Alpha virt. eigenvalues -- -0.13295 0.04734 0.06803 0.23845 0.28661 Alpha virt. eigenvalues -- 0.32722 0.39490 0.65018 0.65443 0.65453 Alpha virt. eigenvalues -- 0.76731 0.78947 0.92173 0.94278 0.99012 Alpha virt. eigenvalues -- 0.99170 1.02725 1.13846 1.24184 1.29483 Alpha virt. eigenvalues -- 1.74004 1.74808 1.75585 1.77051 1.85661 Alpha virt. eigenvalues -- 1.96833 2.02310 2.18634 2.63507 2.76091 Alpha virt. eigenvalues -- 3.55812 3.58262 3.89243 Condensed to atoms (all electrons): 1 2 3 1 S 14.666593 0.257370 0.257370 2 O 0.257370 8.189039 -0.037075 3 O 0.257370 -0.037075 8.189039 Mulliken charges: 1 1 S 0.818668 2 O -0.409334 3 O -0.409334 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.818668 2 O -0.409334 3 O -0.409334 Electronic spatial extent (au): = 158.5621 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.7768 Tot= 1.7768 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.5961 YY= -26.7724 ZZ= -22.3878 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6560 YY= -3.5203 ZZ= 0.8643 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.5665 XYY= 0.0000 XXY= 0.0000 XXZ= -0.1194 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.5388 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -18.0054 YYYY= -129.6405 ZZZZ= -39.4499 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -23.1460 XXZZ= -9.3866 YYZZ= -27.1403 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.059715320241D+02 E-N=-1.511892208436D+03 KE= 5.459049399841D+02 Symmetry A1 KE= 3.930940888192D+02 Symmetry A2 KE= 4.601001784878D+00 Symmetry B1 KE= 3.901941063413D+01 Symmetry B2 KE= 1.091904387459D+02 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 0.000031322 0.000000000 0.000018407 2 8 0.000003335 0.000000000 -0.000041528 3 8 -0.000034657 0.000000000 0.000023122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041528 RMS 0.000023073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041528 RMS 0.000034324 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.90073 R2 0.00000 0.90073 A1 0.00000 0.00000 0.25000 ITU= 0 Eigenvalues --- 0.25000 0.90073 0.90073 RFO step: Lambda= 0.00000000D+00 EMin= 2.50000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00005444 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.88D-14 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76599 -0.00004 0.00000 -0.00005 -0.00005 2.76595 R2 2.76599 -0.00004 0.00000 -0.00005 -0.00005 2.76595 A1 2.07899 -0.00001 0.00000 -0.00004 -0.00004 2.07896 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.000060 0.001800 YES RMS Displacement 0.000054 0.001200 YES Predicted change in Energy=-2.084889D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4637 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4637 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.1175 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.463701 3 8 0 1.278724 0.000000 -0.712240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.463701 0.000000 3 O 1.463701 2.523856 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 0.370795 2 8 0 0.000000 1.261928 -0.370795 3 8 0 0.000000 -1.261928 -0.370795 --------------------------------------------------------------------- Rotational constants (GHZ): 57.4681319 9.9205570 8.4601124 B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: S O,1,B1 O,1,B2,2,A1 Variables: B1=1.46370064 B2=1.46370064 A1=119.1174786 1\1\GINC-COMPUTE-0-12\FOpt\RB3LYP\6-31G(d)\O2S1\BESSELMAN\22-Apr-2017\ 0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\O2S opt\\0,1\S,0.,0., 0.\O,0.,0.,1.463700639\O,1.2787237455,0.,-0.7122395266\\Version=EM64L- G09RevD.01\State=1-A1\HF=-548.587464\RMSD=6.088e-09\RMSF=2.307e-05\Dip ole=-0.6026666,0.,-0.354166\Quadrupole=-0.1942296,1.9746792,-1.7804496 ,0.,1.423915,0.\PG=C02V [C2(S1),SGV(O2)]\\@ WHEN A MATHEMATICIAN ENGAGED IN INVESTIGATING PHYSICAL ACTIONS AND RESULTS HAS ARRIVED AT HIS CONCLUSIONS, MAY THEY NOT BE EXPRESSED IN COMMON LANGUAGE AS FULLY, CLEARLY, AND DEFINITELY AS IN MATHEMATICAL FORMULAE? - LETTER FROM M. FARADAY TO J.C. MAXWELL, 1857. Job cpu time: 0 days 0 hours 0 minutes 15.1 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Apr 22 21:10:15 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/110388/Gau-2766.chk" ------- O2S opt ------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. S,0,0.,0.,0. O,0,0.,0.,1.463700639 O,0,1.2787237455,0.,-0.7122395266 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4637 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4637 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.1175 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 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.463701 3 8 0 1.278724 0.000000 -0.712240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.463701 0.000000 3 O 1.463701 2.523856 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 0.370795 2 8 0 0.000000 1.261928 -0.370795 3 8 0 0.000000 -1.261928 -0.370795 --------------------------------------------------------------------- Rotational constants (GHZ): 57.4681319 9.9205570 8.4601124 Standard basis: 6-31G(d) (6D, 7F) There are 21 symmetry adapted cartesian basis functions of A1 symmetry. There are 5 symmetry adapted cartesian basis functions of A2 symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 15 symmetry adapted cartesian basis functions of B2 symmetry. There are 21 symmetry adapted basis functions of A1 symmetry. There are 5 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 15 symmetry adapted basis functions of B2 symmetry. 49 basis functions, 108 primitive gaussians, 49 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 105.9715320241 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 49 RedAO= T EigKep= 1.40D-02 NBF= 21 5 8 15 NBsUse= 49 1.00D-06 EigRej= -1.00D+00 NBFU= 21 5 8 15 Initial guess from the checkpoint file: "/scratch/webmo-13362/110388/Gau-2766.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) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=1650241. 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(RB3LYP) = -548.587464022 A.U. after 1 cycles NFock= 1 Conv=0.11D-08 -V/T= 2.0049 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 49 NBasis= 49 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 49 NOA= 16 NOB= 16 NVA= 33 NVB= 33 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. Keep R1 ints in memory in symmetry-blocked form, NReq=1623171. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 5.87D-15 1.11D-08 XBig12= 5.92D+01 6.44D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 5.87D-15 1.11D-08 XBig12= 2.30D+01 2.02D+00. 9 vectors produced by pass 2 Test12= 5.87D-15 1.11D-08 XBig12= 5.41D-01 3.29D-01. 9 vectors produced by pass 3 Test12= 5.87D-15 1.11D-08 XBig12= 2.08D-02 7.81D-02. 9 vectors produced by pass 4 Test12= 5.87D-15 1.11D-08 XBig12= 1.41D-04 5.98D-03. 9 vectors produced by pass 5 Test12= 5.87D-15 1.11D-08 XBig12= 3.89D-07 2.01D-04. 5 vectors produced by pass 6 Test12= 5.87D-15 1.11D-08 XBig12= 4.63D-10 6.64D-06. 2 vectors produced by pass 7 Test12= 5.87D-15 1.11D-08 XBig12= 3.54D-13 2.61D-07. InvSVY: IOpt=1 It= 1 EMax= 9.63D-16 Solved reduced A of dimension 61 with 9 vectors. Isotropic polarizability for W= 0.000000 19.38 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) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -89.08315 -19.21146 -19.21146 -8.12306 -6.08686 Alpha occ. eigenvalues -- -6.08672 -6.08153 -1.13818 -1.04700 -0.64399 Alpha occ. eigenvalues -- -0.49079 -0.48958 -0.48736 -0.36622 -0.35417 Alpha occ. eigenvalues -- -0.33015 Alpha virt. eigenvalues -- -0.13295 0.04734 0.06803 0.23845 0.28661 Alpha virt. eigenvalues -- 0.32722 0.39490 0.65018 0.65443 0.65453 Alpha virt. eigenvalues -- 0.76731 0.78947 0.92173 0.94278 0.99012 Alpha virt. eigenvalues -- 0.99170 1.02725 1.13846 1.24184 1.29483 Alpha virt. eigenvalues -- 1.74004 1.74808 1.75585 1.77051 1.85661 Alpha virt. eigenvalues -- 1.96833 2.02310 2.18634 2.63507 2.76091 Alpha virt. eigenvalues -- 3.55812 3.58262 3.89243 Condensed to atoms (all electrons): 1 2 3 1 S 14.666593 0.257370 0.257370 2 O 0.257370 8.189039 -0.037075 3 O 0.257370 -0.037075 8.189039 Mulliken charges: 1 1 S 0.818668 2 O -0.409334 3 O -0.409334 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.818668 2 O -0.409334 3 O -0.409334 APT charges: 1 1 S 1.032519 2 O -0.516260 3 O -0.516260 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.032519 2 O -0.516260 3 O -0.516260 Electronic spatial extent (au): = 158.5621 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.7768 Tot= 1.7768 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.5961 YY= -26.7724 ZZ= -22.3878 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6560 YY= -3.5203 ZZ= 0.8643 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.5665 XYY= 0.0000 XXY= 0.0000 XXZ= -0.1194 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.5388 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -18.0054 YYYY= -129.6405 ZZZZ= -39.4499 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -23.1460 XXZZ= -9.3866 YYZZ= -27.1403 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.059715320241D+02 E-N=-1.511892208582D+03 KE= 5.459049399610D+02 Symmetry A1 KE= 3.930940887960D+02 Symmetry A2 KE= 4.601001775405D+00 Symmetry B1 KE= 3.901941063062D+01 Symmetry B2 KE= 1.091904387589D+02 Exact polarizability: 13.097 0.000 29.120 0.000 0.000 15.920 Approx polarizability: 19.615 0.000 73.244 0.000 0.000 24.590 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 --- -30.7358 -9.2117 -8.5005 -0.0028 0.0032 0.0046 Low frequencies --- 502.0886 1140.0618 1337.0125 Diagonal vibrational polarizability: 0.0000000 2.4860031 4.1954786 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 -- 502.0886 1140.0618 1337.0124 Red. masses -- 18.5519 18.0144 20.3275 Frc consts -- 2.7555 13.7952 21.4094 IR Inten -- 33.9338 27.6749 165.1351 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.40 0.00 0.00 0.36 0.00 0.52 0.00 2 8 0.00 -0.51 -0.40 0.00 0.56 -0.36 0.00 -0.52 0.31 3 8 0.00 0.51 -0.40 0.00 -0.56 -0.36 0.00 -0.52 -0.31 ------------------- - 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 -- 31.40421 181.91934 213.32355 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) 2.75803 0.47611 0.40602 Rotational constants (GHZ): 57.46813 9.92056 8.46011 Zero-point vibrational energy 17819.4 (Joules/Mol) 4.25893 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 722.39 1640.29 1923.66 (Kelvin) Zero-point correction= 0.006787 (Hartree/Particle) Thermal correction to Energy= 0.009873 Thermal correction to Enthalpy= 0.010817 Thermal correction to Gibbs Free Energy= -0.017436 Sum of electronic and zero-point Energies= -548.580677 Sum of electronic and thermal Energies= -548.577591 Sum of electronic and thermal Enthalpies= -548.576647 Sum of electronic and thermal Free Energies= -548.604900 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 6.195 7.585 59.464 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.386 Rotational 0.889 2.981 20.349 Vibrational 4.418 1.624 0.729 Vibration 1 0.857 1.245 0.653 Q Log10(Q) Ln(Q) Total Bot 0.104731D+09 8.020077 18.466910 Total V=0 0.138640D+12 11.141889 25.655146 Vib (Bot) 0.833625D-03 -3.079029 -7.089727 Vib (Bot) 1 0.326732D+00 -0.485809 -1.118616 Vib (V=0) 0.110352D+01 0.042782 0.098509 Vib (V=0) 1 0.109729D+01 0.040321 0.092842 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.201065D+08 7.303337 16.816555 Rotational 0.624841D+04 3.795769 8.740082 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000031303 0.000000000 0.000018396 2 8 0.000003338 0.000000000 -0.000041512 3 8 -0.000034641 0.000000000 0.000023116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041512 RMS 0.000023063 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000041512 RMS 0.000034311 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 0.62236 R2 0.00188 0.62236 A1 0.02141 0.02141 0.36915 ITU= 0 Eigenvalues --- 0.36560 0.62048 0.62779 Angle between quadratic step and forces= 1.62 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00005665 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.02D-14 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76599 -0.00004 0.00000 -0.00007 -0.00007 2.76593 R2 2.76599 -0.00004 0.00000 -0.00007 -0.00007 2.76593 A1 2.07899 -0.00001 0.00000 -0.00002 -0.00002 2.07897 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.000062 0.001800 YES RMS Displacement 0.000057 0.001200 YES Predicted change in Energy=-2.815992D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4637 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4637 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.1175 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-12\Freq\RB3LYP\6-31G(d)\O2S1\BESSELMAN\22-Apr-2017\ 0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fre q\\O2S opt\\0,1\S,0.,0.,0.\O,0.,0.,1.463700639\O,1.2787237455,0.,-0.71 22395266\\Version=EM64L-G09RevD.01\State=1-A1\HF=-548.587464\RMSD=1.06 1e-09\RMSF=2.306e-05\ZeroPoint=0.006787\Thermal=0.0098731\Dipole=-0.60 26666,0.,-0.3541661\DipoleDeriv=1.1562038,0.,-0.2568632,0.,0.4990084,0 .,-0.2568632,0.,1.4423455,-0.4374469,0.,-0.1104379,0.,-0.2495042,0.,0. 2106135,0.,-0.8618277,-0.7187569,0.,0.3673011,0.,-0.2495042,0.,0.04624 97,0.,-0.5805177\Polar=19.3086015,0.,13.0971074,-5.7659386,0.,25.73177 05\PG=C02V [C2(S1),SGV(O2)]\NImag=0\\0.56147119,0.,-0.00004373,-0.2119 5946,0.,0.79759085,-0.06479046,0.,-0.03850073,0.04800823,0.,0.00002186 ,0.,0.,-0.00003661,0.00990056,0.,-0.61474056,-0.00767506,0.,0.62243832 ,-0.49668073,0.,0.25046020,0.01678223,0.,-0.00222550,0.47989850,0.,0.0 0002186,0.,0.,0.00001475,0.,0.,-0.00003661,0.20205891,0.,-0.18285029,0 .04617579,0.,-0.00769776,-0.24823470,0.,0.19054804\\-0.00003130,0.,-0. 00001840,-0.00000334,0.,0.00004151,0.00003464,0.,-0.00002312\\\@ E PUR SI MUOVE -- GALILEO GALILEI Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Apr 22 21:10:18 2017.