Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-77271/521/Gau-972414.inp" -scrdir="/scratch/webmo-77271/521/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 972415. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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). 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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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 22-Jul-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT(maxstep=10,maxcycles=50,VeryTight) FREQ(Anh armonic,vibrot) int=ultrafine ---------------------------------------------------------------------- 1/6=50,7=1,8=10,18=20,19=15,26=4,38=1,80=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5,75=-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; 1/6=50,7=1,8=10,18=20,19=15,26=4,80=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/6=50,7=1,8=10,18=20,19=15,26=4,80=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; ------- O2S C2v ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S O 1 B1 O 1 B2 2 A1 Variables: B1 1.4466 B2 1.4466 A1 119.05349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4466 estimate D2E/DX2 ! ! R2 R(1,3) 1.4466 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.0535 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=1.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 50 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 1.446603 3 8 0 1.264572 0.000000 -0.702508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.446603 0.000000 3 O 1.446603 2.493555 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 0.366812 2 8 0 0.000000 -1.246778 -0.366812 3 8 0 0.000000 1.246778 -0.366812 --------------------------------------------------------------------- Rotational constants (GHZ): 58.7230074 10.1631238 8.6637061 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A1 symmetry. There are 10 symmetry adapted cartesian basis functions of A2 symmetry. There are 16 symmetry adapted cartesian basis functions of B1 symmetry. There are 29 symmetry adapted cartesian basis functions of B2 symmetry. There are 36 symmetry adapted basis functions of A1 symmetry. There are 10 symmetry adapted basis functions of A2 symmetry. There are 16 symmetry adapted basis functions of B1 symmetry. There are 27 symmetry adapted basis functions of B2 symmetry. 89 basis functions, 140 primitive gaussians, 95 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 107.2285058063 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= 89 RedAO= T EigKep= 1.81D-03 NBF= 36 10 16 27 NBsUse= 89 1.00D-06 EigRej= -1.00D+00 NBFU= 36 10 16 27 ExpMin= 4.05D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (B1) (A1) (B2) (B2) (B1) (A1) (A2) (A1) (B2) (A1) (A1) (A2) (A1) (B2) (B1) (B2) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (A2) (B1) (B2) (B2) (A1) (A1) (B1) (A2) (A1) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=22726295. 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) = -548.693461174 A.U. after 10 cycles NFock= 10 Conv=0.17D-08 -V/T= 2.0018 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) Virtual (B1) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (B1) (A1) (B2) (B2) (B1) (A1) (A2) (A1) (B2) (A1) (A1) (A2) (A1) (B2) (B1) (B2) (B2) (A2) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (B1) (A2) (B2) (B2) (A1) (A1) (B1) (A2) (A1) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -89.04123 -19.19361 -19.19360 -8.11055 -6.07334 Alpha occ. eigenvalues -- -6.07267 -6.06759 -1.15909 -1.06696 -0.65227 Alpha occ. eigenvalues -- -0.50865 -0.50527 -0.50368 -0.38751 -0.37257 Alpha occ. eigenvalues -- -0.34744 Alpha virt. eigenvalues -- -0.14347 -0.00272 0.01887 0.02192 0.03991 Alpha virt. eigenvalues -- 0.08216 0.09872 0.16473 0.16894 0.17872 Alpha virt. eigenvalues -- 0.19019 0.19757 0.22586 0.25343 0.27360 Alpha virt. eigenvalues -- 0.30277 0.32980 0.34359 0.37904 0.41301 Alpha virt. eigenvalues -- 0.42279 0.63997 0.76194 0.79560 0.96580 Alpha virt. eigenvalues -- 1.00411 1.02713 1.03598 1.04479 1.10114 Alpha virt. eigenvalues -- 1.39555 1.40389 1.40510 1.41890 1.43165 Alpha virt. eigenvalues -- 1.45444 1.53830 1.58583 1.62923 1.76554 Alpha virt. eigenvalues -- 1.76764 1.81689 1.97602 1.99246 2.04459 Alpha virt. eigenvalues -- 2.05372 2.08283 2.22260 2.59326 2.72507 Alpha virt. eigenvalues -- 4.88498 4.88559 4.91162 4.94242 4.97402 Alpha virt. eigenvalues -- 5.18261 6.64758 6.65484 6.67150 6.68939 Alpha virt. eigenvalues -- 6.75822 6.82364 6.83030 7.01142 7.13737 Alpha virt. eigenvalues -- 7.24197 8.14063 17.12054 17.26496 17.48094 Alpha virt. eigenvalues -- 49.79344 49.80258 189.27835 Condensed to atoms (all electrons): 1 2 3 1 S 14.832675 0.179759 0.179759 2 O 0.179759 8.213198 0.010946 3 O 0.179759 0.010946 8.213198 Mulliken charges: 1 1 S 0.807807 2 O -0.403903 3 O -0.403903 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.807807 2 O -0.403903 3 O -0.403903 Electronic spatial extent (au): = 157.1623 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= 1.7574 Tot= 1.7574 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.0984 YY= -27.1204 ZZ= -23.0271 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6502 YY= -3.3718 ZZ= 0.7215 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= -0.3297 XYY= -0.0000 XXY= -0.0000 XXZ= 0.0432 XZZ= -0.0000 YZZ= -0.0000 YYZ= 1.5892 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -20.0777 YYYY= -133.0910 ZZZZ= -43.1892 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -24.2380 XXZZ= -10.2661 YYZZ= -28.3066 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 1.072285058063D+02 E-N=-1.516347073644D+03 KE= 5.477153814182D+02 Symmetry A1 KE= 3.938886528468D+02 Symmetry A2 KE= 4.589995348534D+00 Symmetry B1 KE= 3.927819910842D+01 Symmetry B2 KE= 1.099585341144D+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 -0.000008906 0.000000000 -0.000005241 2 8 0.000123189 -0.000000000 -0.000199169 3 8 -0.000114283 -0.000000000 0.000204410 ------------------------------------------------------------------- Cartesian Forces: Max 0.000204410 RMS 0.000110451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000336761 RMS 0.000253472 Search for a local minimum. Step number 1 out of a maximum of 50 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 0.97472 R2 0.00000 0.97472 A1 0.00000 0.00000 0.25000 ITU= 0 Eigenvalues --- 0.25000 0.97472 0.97472 RFO step: Lambda=-5.35024568D-07 EMin= 2.50000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00114457 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.97D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73368 -0.00020 0.00000 -0.00020 -0.00020 2.73348 R2 2.73368 -0.00020 0.00000 -0.00020 -0.00020 2.73348 A1 2.07788 -0.00034 0.00000 -0.00135 -0.00135 2.07653 Item Value Threshold Converged? Maximum Force 0.000337 0.000002 NO RMS Force 0.000253 0.000001 NO Maximum Displacement 0.001208 0.000006 NO RMS Displacement 0.001145 0.000004 NO Predicted change in Energy=-2.675123D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.000451 0.000000 -0.000265 2 8 0 0.000523 -0.000000 1.446229 3 8 0 1.264499 0.000000 -0.701869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.446495 0.000000 3 O 1.446495 2.492380 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 0.367205 2 8 0 -0.000000 -1.246190 -0.367205 3 8 0 0.000000 1.246190 -0.367205 --------------------------------------------------------------------- Rotational constants (GHZ): 58.5975917 10.1727094 8.6679317 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A1 symmetry. There are 10 symmetry adapted cartesian basis functions of A2 symmetry. There are 16 symmetry adapted cartesian basis functions of B1 symmetry. There are 29 symmetry adapted cartesian basis functions of B2 symmetry. There are 36 symmetry adapted basis functions of A1 symmetry. There are 10 symmetry adapted basis functions of A2 symmetry. There are 16 symmetry adapted basis functions of B1 symmetry. There are 27 symmetry adapted basis functions of B2 symmetry. 89 basis functions, 140 primitive gaussians, 95 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 107.2419096559 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= 89 RedAO= T EigKep= 1.82D-03 NBF= 36 10 16 27 NBsUse= 89 1.00D-06 EigRej= -1.00D+00 NBFU= 36 10 16 27 Initial guess from the checkpoint file: "/scratch/webmo-77271/521/Gau-972415.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) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) Virtual (B1) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (B1) (A1) (B2) (B2) (B1) (A1) (A2) (A1) (B2) (A1) (A1) (A2) (A1) (B2) (B1) (B2) (B2) (A2) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (B1) (A2) (B2) (B2) (A1) (A1) (B1) (A2) (A1) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=22726295. 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) = -548.693461334 A.U. after 6 cycles NFock= 6 Conv=0.64D-08 -V/T= 2.0018 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 0.000123794 0.000000000 0.000072843 2 8 -0.000062424 -0.000000000 -0.000035525 3 8 -0.000061370 -0.000000000 -0.000037317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000123794 RMS 0.000058641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000170570 RMS 0.000102672 Search for a local minimum. Step number 2 out of a maximum of 50 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 1 2 DE= -1.60D-07 DEPred=-2.68D-07 R= 5.98D-01 Trust test= 5.98D-01 RLast= 1.38D-03 DXMaxT set to 1.00D-01 The second derivative matrix: R1 R2 A1 R1 0.93626 R2 -0.03847 0.93626 A1 -0.01473 -0.01473 0.38110 ITU= 0 0 Eigenvalues --- 0.38026 0.89863 0.97472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-7.82158951D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.69108 0.30892 Iteration 1 RMS(Cart)= 0.00034287 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.08D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73348 -0.00004 0.00006 -0.00010 -0.00003 2.73345 R2 2.73348 -0.00004 0.00006 -0.00010 -0.00003 2.73345 A1 2.07653 0.00017 0.00042 0.00003 0.00045 2.07697 Item Value Threshold Converged? Maximum Force 0.000171 0.000002 NO RMS Force 0.000103 0.000001 NO Maximum Displacement 0.000334 0.000006 NO RMS Displacement 0.000343 0.000004 NO Predicted change in Energy=-3.910795D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.000287 -0.000000 -0.000169 2 8 0 0.000366 -0.000000 1.446309 3 8 0 1.264493 0.000000 -0.702045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.446478 0.000000 3 O 1.446478 2.492678 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 0.367062 2 8 0 -0.000000 -1.246339 -0.367062 3 8 0 0.000000 1.246339 -0.367062 --------------------------------------------------------------------- Rotational constants (GHZ): 58.6432613 10.1702826 8.6671679 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A1 symmetry. There are 10 symmetry adapted cartesian basis functions of A2 symmetry. There are 16 symmetry adapted cartesian basis functions of B1 symmetry. There are 29 symmetry adapted cartesian basis functions of B2 symmetry. There are 36 symmetry adapted basis functions of A1 symmetry. There are 10 symmetry adapted basis functions of A2 symmetry. There are 16 symmetry adapted basis functions of B1 symmetry. There are 27 symmetry adapted basis functions of B2 symmetry. 89 basis functions, 140 primitive gaussians, 95 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 107.2413958417 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= 89 RedAO= T EigKep= 1.82D-03 NBF= 36 10 16 27 NBsUse= 89 1.00D-06 EigRej= -1.00D+00 NBFU= 36 10 16 27 Initial guess from the checkpoint file: "/scratch/webmo-77271/521/Gau-972415.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) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) Virtual (B1) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (B1) (A1) (B2) (B2) (B1) (A1) (A2) (A1) (B2) (A1) (A1) (A2) (A1) (B2) (B1) (B2) (B2) (A2) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (B1) (A2) (B2) (B2) (A1) (A1) (B1) (A2) (A1) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=22726295. 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) = -548.693461376 A.U. after 6 cycles NFock= 6 Conv=0.23D-08 -V/T= 2.0018 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 0.000027465 0.000000000 0.000016161 2 8 -0.000002903 -0.000000000 -0.000026486 3 8 -0.000024562 -0.000000000 0.000010325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027465 RMS 0.000016450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026487 RMS 0.000022102 Search for a local minimum. Step number 3 out of a maximum of 50 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 1 2 3 DE= -4.17D-08 DEPred=-3.91D-08 R= 1.07D+00 Trust test= 1.07D+00 RLast= 4.47D-04 DXMaxT set to 1.00D-01 The second derivative matrix: R1 R2 A1 R1 0.89275 R2 -0.08197 0.89275 A1 0.03846 0.03846 0.37107 ITU= 0 0 0 Eigenvalues --- 0.36444 0.81741 0.97472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda= 0.00000000D+00. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.64438419D-01 Quartic linear search produced a step of 0.07167. Iteration 1 RMS(Cart)= 0.00002514 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.28D-16 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73345 -0.00003 -0.00000 -0.00003 -0.00003 2.73341 R2 2.73345 -0.00003 -0.00000 -0.00003 -0.00003 2.73341 A1 2.07697 0.00001 0.00003 -0.00000 0.00003 2.07700 Item Value Threshold Converged? Maximum Force 0.000026 0.000002 NO RMS Force 0.000022 0.000001 NO Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.012890D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.000271 -0.000000 -0.000160 2 8 0 0.000361 -0.000000 1.446300 3 8 0 1.264482 0.000000 -0.702046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.446460 0.000000 3 O 1.446460 2.492667 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 0.367048 2 8 0 0.000000 -1.246334 -0.367048 3 8 0 0.000000 1.246334 -0.367048 --------------------------------------------------------------------- Rotational constants (GHZ): 58.6475445 10.1703658 8.6673219 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A1 symmetry. There are 10 symmetry adapted cartesian basis functions of A2 symmetry. There are 16 symmetry adapted cartesian basis functions of B1 symmetry. There are 29 symmetry adapted cartesian basis functions of B2 symmetry. There are 36 symmetry adapted basis functions of A1 symmetry. There are 10 symmetry adapted basis functions of A2 symmetry. There are 16 symmetry adapted basis functions of B1 symmetry. There are 27 symmetry adapted basis functions of B2 symmetry. 89 basis functions, 140 primitive gaussians, 95 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 107.2426168581 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= 89 RedAO= T EigKep= 1.82D-03 NBF= 36 10 16 27 NBsUse= 89 1.00D-06 EigRej= -1.00D+00 NBFU= 36 10 16 27 Initial guess from the checkpoint file: "/scratch/webmo-77271/521/Gau-972415.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) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) Virtual (B1) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (B1) (A1) (B2) (B2) (B1) (A1) (A2) (A1) (B2) (A1) (A1) (A2) (A1) (B2) (B1) (B2) (B2) (A2) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (B1) (A2) (B2) (B2) (A1) (A1) (B1) (A2) (A1) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=22726295. 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) = -548.693461377 A.U. after 5 cycles NFock= 5 Conv=0.33D-08 -V/T= 2.0018 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 0.000004505 0.000000000 0.000002651 2 8 0.000000303 -0.000000000 -0.000005669 3 8 -0.000004808 -0.000000000 0.000003018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005669 RMS 0.000003193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005669 RMS 0.000004654 Search for a local minimum. Step number 4 out of a maximum of 50 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 1 2 3 4 DE= -1.20D-09 DEPred=-1.01D-09 R= 1.18D+00 Trust test= 1.18D+00 RLast= 5.58D-05 DXMaxT set to 1.00D-01 The second derivative matrix: R1 R2 A1 R1 0.80544 R2 -0.16928 0.80544 A1 0.02893 0.02893 0.37751 ITU= 0 0 0 0 Eigenvalues --- 0.37119 0.64248 0.97472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda= 0.00000000D+00. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.71193236D-01 Quartic linear search produced a step of 0.21493. Iteration 1 RMS(Cart)= 0.00000692 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.82D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73341 -0.00001 -0.00001 -0.00000 -0.00001 2.73340 R2 2.73341 -0.00001 -0.00001 -0.00000 -0.00001 2.73340 A1 2.07700 -0.00000 0.00001 -0.00001 -0.00000 2.07700 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.000008 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-5.064720D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.000270 -0.000000 -0.000159 2 8 0 0.000362 -0.000000 1.446296 3 8 0 1.264480 0.000000 -0.702042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.446455 0.000000 3 O 1.446455 2.492659 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 0.367047 2 8 0 -0.000000 -1.246329 -0.367047 3 8 0 0.000000 1.246329 -0.367047 --------------------------------------------------------------------- Rotational constants (GHZ): 58.6478252 10.1704371 8.6673798 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A1 symmetry. There are 10 symmetry adapted cartesian basis functions of A2 symmetry. There are 16 symmetry adapted cartesian basis functions of B1 symmetry. There are 29 symmetry adapted cartesian basis functions of B2 symmetry. There are 36 symmetry adapted basis functions of A1 symmetry. There are 10 symmetry adapted basis functions of A2 symmetry. There are 16 symmetry adapted basis functions of B1 symmetry. There are 27 symmetry adapted basis functions of B2 symmetry. 89 basis functions, 140 primitive gaussians, 95 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 107.2429657491 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= 89 RedAO= T EigKep= 1.82D-03 NBF= 36 10 16 27 NBsUse= 89 1.00D-06 EigRej= -1.00D+00 NBFU= 36 10 16 27 Initial guess from the checkpoint file: "/scratch/webmo-77271/521/Gau-972415.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) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) Virtual (B1) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (B1) (A1) (B2) (B2) (B1) (A1) (A2) (A1) (B2) (A1) (A1) (A2) (A1) (B2) (B1) (B2) (B2) (A2) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (B1) (A2) (B2) (B2) (A1) (A1) (B1) (A2) (A1) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=22726295. 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) = -548.693461377 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0018 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 0.000000054 0.000000000 0.000000032 2 8 0.000000005 -0.000000000 -0.000000071 3 8 -0.000000059 -0.000000000 0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000071 RMS 0.000000039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000071 RMS 0.000000058 Search for a local minimum. Step number 5 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -5.04D-11 DEPred=-5.06D-11 R= 9.94D-01 Trust test= 9.94D-01 RLast= 1.25D-05 DXMaxT set to 1.00D-01 The second derivative matrix: R1 R2 A1 R1 0.80422 R2 -0.17050 0.80422 A1 0.02627 0.02627 0.37012 ITU= 0 0 0 0 Eigenvalues --- 0.36498 0.63885 0.97472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda= 0.00000000D+00. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.64979349D-01 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.09D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73340 -0.00000 0.00000 -0.00000 -0.00000 2.73340 R2 2.73340 -0.00000 0.00000 -0.00000 -0.00000 2.73340 A1 2.07700 -0.00000 0.00000 -0.00000 -0.00000 2.07700 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000000 0.000006 YES RMS Displacement 0.000000 0.000004 YES Predicted change in Energy=-8.014981D-15 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4465 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4465 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.0034 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.000270 -0.000000 -0.000159 2 8 0 0.000362 -0.000000 1.446296 3 8 0 1.264480 0.000000 -0.702042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.446455 0.000000 3 O 1.446455 2.492659 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 0.367047 2 8 0 0.000000 -1.246329 -0.367047 3 8 0 0.000000 1.246329 -0.367047 --------------------------------------------------------------------- Rotational constants (GHZ): 58.6478252 10.1704371 8.6673798 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) Virtual (B1) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (B1) (A1) (B2) (B2) (B1) (A1) (A2) (A1) (B2) (A1) (A1) (A2) (A1) (B2) (B1) (B2) (B2) (A2) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (B1) (A2) (B2) (B2) (A1) (A1) (B1) (A2) (A1) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -89.04120 -19.19355 -19.19355 -8.11053 -6.07333 Alpha occ. eigenvalues -- -6.07266 -6.06757 -1.15917 -1.06696 -0.65224 Alpha occ. eigenvalues -- -0.50862 -0.50531 -0.50371 -0.38749 -0.37251 Alpha occ. eigenvalues -- -0.34749 Alpha virt. eigenvalues -- -0.14344 -0.00265 0.01888 0.02187 0.03991 Alpha virt. eigenvalues -- 0.08228 0.09864 0.16476 0.16895 0.17873 Alpha virt. eigenvalues -- 0.19018 0.19761 0.22585 0.25346 0.27359 Alpha virt. eigenvalues -- 0.30282 0.32978 0.34357 0.37913 0.41323 Alpha virt. eigenvalues -- 0.42277 0.63995 0.76211 0.79549 0.96563 Alpha virt. eigenvalues -- 1.00416 1.02706 1.03609 1.04478 1.10140 Alpha virt. eigenvalues -- 1.39584 1.40398 1.40513 1.41887 1.43169 Alpha virt. eigenvalues -- 1.45449 1.53833 1.58579 1.62936 1.76581 Alpha virt. eigenvalues -- 1.76749 1.81681 1.97572 1.99266 2.04453 Alpha virt. eigenvalues -- 2.05378 2.08276 2.22287 2.59301 2.72549 Alpha virt. eigenvalues -- 4.88504 4.88562 4.91161 4.94257 4.97420 Alpha virt. eigenvalues -- 5.18282 6.64768 6.65485 6.67149 6.68945 Alpha virt. eigenvalues -- 6.75850 6.82360 6.83046 7.01145 7.13739 Alpha virt. eigenvalues -- 7.24205 8.14075 17.12056 17.26530 17.48095 Alpha virt. eigenvalues -- 49.79353 49.80262 189.27858 Condensed to atoms (all electrons): 1 2 3 1 S 14.832423 0.179747 0.179747 2 O 0.179747 8.213437 0.010858 3 O 0.179747 0.010858 8.213437 Mulliken charges: 1 1 S 0.808083 2 O -0.404041 3 O -0.404041 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.808083 2 O -0.404041 3 O -0.404041 Electronic spatial extent (au): = 157.1154 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= 1.7595 Tot= 1.7595 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.0974 YY= -27.1189 ZZ= -23.0259 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6500 YY= -3.3715 ZZ= 0.7215 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= -0.3295 XYY= -0.0000 XXY= 0.0000 XXZ= 0.0436 XZZ= -0.0000 YZZ= 0.0000 YYZ= 1.5889 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -20.0752 YYYY= -133.0194 ZZZZ= -43.2101 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -24.2256 XXZZ= -10.2688 YYZZ= -28.2956 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 1.072429657491D+02 E-N=-1.516377288261D+03 KE= 5.477164854897D+02 Symmetry A1 KE= 3.938885497737D+02 Symmetry A2 KE= 4.590167711242D+00 Symmetry B1 KE= 3.927819389808D+01 Symmetry B2 KE= 1.099595741067D+02 B after Tr= 0.000128 0.000000 0.000075 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=1.44645486 B2=1.44645486 A1=119.0033856 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-13\FOpt\RB3LYP\6-311+G(2d,p)\O2S1\ESSELMAN\22-Jul-2 025\0\\#N B3LYP/6-311+G(2d,p) OPT(maxstep=10,maxcycles=50,VeryTight) F REQ(Anharmonic,vibrot) int=ultrafine\\O2S C2v\\0,1\S,-0.0002700943,0., -0.0001589295\O,0.0003624182,0.,1.4462957878\O,1.2644795869,0.,-0.7020 420348\\Version=ES64L-G16RevC.01\State=1-A1\HF=-548.6934614\RMSD=4.377 e-09\RMSF=3.939e-08\Dipole=-0.5966258,0.,-0.3510644\Quadrupole=-0.2462 297,1.9702445,-1.7240148,0.,1.3300672,0.\PG=C02V [C2(S1),SGV(O2)]\\@ The archive entry for this job was punched. PERICLES, SOPHOCLES, PELOPONESIAN WAR, FRENCH VERBS, LATIN VERBS H2SO4. Job cpu time: 0 days 0 hours 1 minutes 28.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 7.3 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue Jul 22 12:13:08 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/6=50,7=1,8=10,10=4,29=7,30=1,38=21,40=1,80=1/1,6,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101,69=2/1; 5/5=2,38=6,98=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=1,60=-2/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,25=1,70=1,71=2/1,2,3,16; 1/6=50,7=1,8=10,38=20,80=1/6(3); 7/8=1,25=202,44=-1,70=1,71=1,92=10/16,17; 1/6=50,7=1,8=10,10=4,30=1,38=20,80=1/3; 99//99; 3/5=4,6=6,7=112,11=2,14=-2,25=1,30=1,70=5,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5,98=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=1,60=-2/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1,25=1,70=1,71=1/1,2,3,16; 1/6=50,7=1,8=10,38=20,80=1/6(-8); 7/8=1,25=202,44=-1,70=1,71=1,92=10/16,17; 1/6=50,7=1,8=10,10=4,30=1,38=20,80=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-77271/521/Gau-972415.chk" ------- O2S C2v ------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,-0.0002700943,0.,-0.0001589295 O,0,0.0003624182,0.,1.4462957878 O,0,1.2644795869,0.,-0.7020420348 Recover connectivity data from disk. Numerical evaluation of third derivatives. Nuclear step= 0.010000 Angstroms, electric field step= 0.000333 atomic units, NStep=1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4465 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4465 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.0034 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=1.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 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 -0.000270 -0.000000 -0.000159 2 8 0 0.000362 -0.000000 1.446296 3 8 0 1.264480 0.000000 -0.702042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.446455 0.000000 3 O 1.446455 2.492659 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 0.367047 2 8 0 0.000000 -1.246329 -0.367047 3 8 0 0.000000 1.246329 -0.367047 --------------------------------------------------------------------- Rotational constants (GHZ): 58.6478252 10.1704371 8.6673798 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A1 symmetry. There are 10 symmetry adapted cartesian basis functions of A2 symmetry. There are 16 symmetry adapted cartesian basis functions of B1 symmetry. There are 29 symmetry adapted cartesian basis functions of B2 symmetry. There are 36 symmetry adapted basis functions of A1 symmetry. There are 10 symmetry adapted basis functions of A2 symmetry. There are 16 symmetry adapted basis functions of B1 symmetry. There are 27 symmetry adapted basis functions of B2 symmetry. 89 basis functions, 140 primitive gaussians, 95 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 107.2429657491 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= 89 RedAO= T EigKep= 1.82D-03 NBF= 36 10 16 27 NBsUse= 89 1.00D-06 EigRej= -1.00D+00 NBFU= 36 10 16 27 Initial guess from the checkpoint file: "/scratch/webmo-77271/521/Gau-972415.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) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) Virtual (B1) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (B1) (A1) (B2) (B2) (B1) (A1) (A2) (A1) (B2) (A1) (A1) (A2) (A1) (B2) (B1) (B2) (B2) (A2) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (B1) (A2) (B2) (B2) (A1) (A1) (B1) (A2) (A1) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=22726295. 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) = -548.693461377 A.U. after 1 cycles NFock= 1 Conv=0.11D-08 -V/T= 2.0018 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 89 NBasis= 89 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 89 NOA= 16 NOB= 16 NVA= 73 NVB= 73 **** Warning!!: The largest alpha MO coefficient is 0.10976448D+02 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=22690304. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 1.30D-14 1.11D-08 XBig12= 5.00D+01 5.60D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 1.30D-14 1.11D-08 XBig12= 2.52D+01 1.63D+00. 9 vectors produced by pass 2 Test12= 1.30D-14 1.11D-08 XBig12= 3.46D-01 1.78D-01. 9 vectors produced by pass 3 Test12= 1.30D-14 1.11D-08 XBig12= 9.42D-03 3.25D-02. 9 vectors produced by pass 4 Test12= 1.30D-14 1.11D-08 XBig12= 8.88D-05 4.37D-03. 9 vectors produced by pass 5 Test12= 1.30D-14 1.11D-08 XBig12= 9.34D-07 2.62D-04. 8 vectors produced by pass 6 Test12= 1.30D-14 1.11D-08 XBig12= 4.86D-09 1.34D-05. 2 vectors produced by pass 7 Test12= 1.30D-14 1.11D-08 XBig12= 7.40D-12 8.22D-07. 1 vectors produced by pass 8 Test12= 1.30D-14 1.11D-08 XBig12= 1.24D-14 2.88D-08. InvSVY: IOpt=1 It= 1 EMax= 5.46D-16 Solved reduced A of dimension 65 with 9 vectors. Isotropic polarizability for W= 0.000000 23.77 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) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) Virtual (B1) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (B1) (A1) (B2) (B2) (B1) (A1) (A2) (A1) (B2) (A1) (A1) (A2) (A1) (B2) (B1) (B2) (B2) (A2) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (B1) (A2) (B2) (B2) (A1) (A1) (B1) (A2) (A1) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -89.04120 -19.19355 -19.19355 -8.11053 -6.07333 Alpha occ. eigenvalues -- -6.07266 -6.06757 -1.15917 -1.06696 -0.65224 Alpha occ. eigenvalues -- -0.50862 -0.50531 -0.50371 -0.38749 -0.37251 Alpha occ. eigenvalues -- -0.34749 Alpha virt. eigenvalues -- -0.14344 -0.00265 0.01888 0.02187 0.03991 Alpha virt. eigenvalues -- 0.08228 0.09864 0.16476 0.16895 0.17873 Alpha virt. eigenvalues -- 0.19018 0.19761 0.22585 0.25346 0.27359 Alpha virt. eigenvalues -- 0.30282 0.32978 0.34357 0.37913 0.41323 Alpha virt. eigenvalues -- 0.42277 0.63995 0.76211 0.79549 0.96563 Alpha virt. eigenvalues -- 1.00416 1.02706 1.03609 1.04478 1.10140 Alpha virt. eigenvalues -- 1.39584 1.40398 1.40513 1.41887 1.43169 Alpha virt. eigenvalues -- 1.45449 1.53833 1.58579 1.62936 1.76581 Alpha virt. eigenvalues -- 1.76749 1.81681 1.97572 1.99266 2.04453 Alpha virt. eigenvalues -- 2.05378 2.08276 2.22287 2.59301 2.72549 Alpha virt. eigenvalues -- 4.88504 4.88562 4.91161 4.94257 4.97420 Alpha virt. eigenvalues -- 5.18282 6.64768 6.65485 6.67149 6.68945 Alpha virt. eigenvalues -- 6.75850 6.82360 6.83046 7.01145 7.13739 Alpha virt. eigenvalues -- 7.24205 8.14075 17.12056 17.26530 17.48095 Alpha virt. eigenvalues -- 49.79353 49.80262 189.27858 Condensed to atoms (all electrons): 1 2 3 1 S 14.832423 0.179747 0.179747 2 O 0.179747 8.213437 0.010858 3 O 0.179747 0.010858 8.213437 Mulliken charges: 1 1 S 0.808083 2 O -0.404042 3 O -0.404042 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.808083 2 O -0.404042 3 O -0.404042 APT charges: 1 1 S 1.123945 2 O -0.561972 3 O -0.561972 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.123945 2 O -0.561972 3 O -0.561972 Electronic spatial extent (au): = 157.1154 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= 1.7595 Tot= 1.7595 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.0974 YY= -27.1189 ZZ= -23.0259 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6500 YY= -3.3715 ZZ= 0.7215 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= -0.3295 XYY= -0.0000 XXY= -0.0000 XXZ= 0.0436 XZZ= -0.0000 YZZ= -0.0000 YYZ= 1.5889 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -20.0752 YYYY= -133.0194 ZZZZ= -43.2101 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -24.2256 XXZZ= -10.2688 YYZZ= -28.2956 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 1.072429657491D+02 E-N=-1.516377285476D+03 KE= 5.477164842148D+02 Symmetry A1 KE= 3.938885490907D+02 Symmetry A2 KE= 4.590167653872D+00 Symmetry B1 KE= 3.927819369729D+01 Symmetry B2 KE= 1.099595737730D+02 Exact polarizability: 16.959 -0.000 33.368 -0.000 0.000 20.990 Approx polarizability: 25.866 0.000 67.493 -0.000 -0.000 31.194 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -8.9919 -6.3041 -0.0040 -0.0032 -0.0026 0.1472 Low frequencies --- 508.2665 1146.7026 1335.8817 Diagonal vibrational polarizability: 0.0000000 3.3837486 3.9529493 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 -- 508.2665 1146.7026 1335.8817 Red. masses -- 18.5758 17.9918 20.3238 Frc consts -- 2.8274 13.9389 21.3693 IR Inten -- 31.3906 33.3691 224.3887 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.40 0.00 0.00 -0.35 0.00 0.52 0.00 2 8 0.00 0.51 -0.40 -0.00 0.56 0.35 0.00 -0.52 -0.31 3 8 0.00 -0.51 -0.40 -0.00 -0.56 0.35 -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 -- 30.772517 177.449719 208.222236 X 0.000000 0.000000 1.000000 Y 1.000000 0.000000 -0.000000 Z -0.000000 1.000000 -0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 2.81465 0.48810 0.41597 Rotational constants (GHZ): 58.64783 10.17044 8.66738 Zero-point vibrational energy 17889.3 (Joules/Mol) 4.27564 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 731.28 1649.85 1922.04 (Kelvin) Zero-point correction= 0.006814 (Hartree/Particle) Thermal correction to Energy= 0.009895 Thermal correction to Enthalpy= 0.010839 Thermal correction to Gibbs Free Energy= -0.017374 Sum of electronic and zero-point Energies= -548.686648 Sum of electronic and thermal Energies= -548.683567 Sum of electronic and thermal Enthalpies= -548.682623 Sum of electronic and thermal Free Energies= -548.710835 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 6.209 7.567 59.379 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.386 Rotational 0.889 2.981 20.280 Vibrational 4.432 1.605 0.713 Vibration 1 0.863 1.232 0.638 Q Log10(Q) Ln(Q) Total Bot 0.980532D+08 7.991462 18.401020 Total V=0 0.133513D+12 11.125525 25.617467 Vib (Bot) 0.808030D-03 -3.092573 -7.120912 Vib (Bot) 1 0.320980D+00 -0.493523 -1.136378 Vib (V=0) 0.110025D+01 0.041490 0.095535 Vib (V=0) 1 0.109416D+01 0.039081 0.089988 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.201065D+08 7.303336 16.816552 Rotational 0.603529D+04 3.780698 8.705380 ================================================== Anharmonic Data: Displacement Vectors Definition ================================================== Framework definition based on atomic masses: C2V ********************************************************************** Harmonic vibro-rotational analysis ********************************************************************** ================================================== Analysis of the Rotor Symmetry ================================================== Framework Group : C2V Rotor Type : Asymmetric Top Asymm. param. : Kappa = -0.939854 Inertia moments : X= 58.30816 , Y= 8.61718 , Z= 49.69098 Representation : IIr Representation, Iy < Iz < Ix Axes Definition for the Symmetric-Top Representation ---------------------------------------------------- Axis Z automatically chosen to be collinear with Y from Eckart orient. NOTE: In Vibro-rotational analysis, this will be referred to as the spectroscopic orientation. ================================================== Vibro-Rotational Analysis Based on Symmetry ================================================== Representation A1 ----------------- Z Translation 2 Vibrations with frequencies: 1146.70 508.27 Representation A2 ----------------- Y Rotation No Vibration Representation B1 ----------------- X Translation X Rotation No Vibration Representation B2 ----------------- Y Translation Z Rotation 1 Vibrations with frequencies: 1335.88 Input/Output information ------------------------ Normal modes will be PRINTED in DESCENDING order (imag. freq. first) and sorted by irreducible representation The connection between this new numbering (A) and the one used before (H) is reported in the present equivalency table: ----+------+------+------+ (H) | 1| 2| 3| (A) | 2| 1| 3| ----+------+------+------+ Normal modes will be READ in ASCENDING order (imag. freq. first) Analysis of symmetry-allowed terms ---------------------------------- ================================================== Coriolis Couplings ================================================== Coriolis Couplings along the X axis ----------------------------------- 1 2 3 1 0.000000D+00 2 0.000000D+00 0.000000D+00 3 -0.328556D+00 0.944484D+00 0.000000D+00 Coriolis Couplings along the Y axis ----------------------------------- 1 2 3 1 0.000000D+00 2 0.000000D+00 0.000000D+00 3 0.000000D+00 0.000000D+00 0.000000D+00 Coriolis Couplings along the Z axis ----------------------------------- 1 2 3 1 0.000000D+00 2 0.000000D+00 0.000000D+00 3 0.000000D+00 0.000000D+00 0.000000D+00 2 Coriolis couplings larger than .100D-02 along the X axis No Coriolis coupling larger than .100D-02 along the Y axis No Coriolis coupling larger than .100D-02 along the Z axis ================================================== Inertia Moments Derivatives w.r.t. Normal Modes ================================================== Units: amu^1/2.Ang Ixx Ixy Iyy Ixz Iyz Izz Q( 1) -14.42412 0.00000 -3.91242 -0.00000 -0.00000 -10.51170 Q( 2) -5.01770 0.00000 4.37741 0.00000 0.00000 -9.39511 Q( 3) 0.00000 0.00000 0.00000 -0.00000 -5.41984 0.00000 ================================================== Vibro-rotational Alpha Matrix ================================================== Vibro-Rot alpha Matrix (in cm^-1) --------------------------------- A(y) B(z) C(x) Q( 1) -0.00889 -0.00033 -0.00020 Q( 2) -0.02511 -0.00060 0.00039 Q( 3) -0.00254 -0.00044 -0.00060 Vibro-Rot alpha Matrix (in MHz) ------------------------------- A(y) B(z) C(x) Q( 1) -266.59344 -10.03616 -5.94070 Q( 2) -752.92458 -18.08774 11.55796 Q( 3) -76.15568 -13.20657 -18.05609 ================================================== Quartic Centrifugal Distortion Constants ================================================== NOTE: Values in Cartesian coords. refer to the structure in Eckart orientation. Quartic Centrifugal Distortion Constants Tau Prime -------------------------------------------------- cm^-1 MHz TauP aaaa -0.2982296169D-03 -0.8940698990D+01 TauP bbaa 0.9928617578D-05 0.2976524668D+00 TauP bbbb -0.1337999064D-05 -0.4011220283D-01 TauP ccaa 0.3195984378D-05 0.9581320124D-01 TauP ccbb -0.6797486997D-06 -0.2037835335D-01 TauP cccc -0.4238757886D-06 -0.1270747645D-01 Asymmetric Top Reduction ------------------------ Asymmetry parameter | Reference formula Kappa : -0.9398541862 | [2B-A-C]/[A-C] Delta : 0.0300729069 | [B-C]/[A-C] Sigma : 65.5022776283 | [2A'-B'-C']/[B'-C'] (A,B,C) : equilibrium rotational constants (A',B',C'): effective rotational constants Constants in the Asymmetrically reduced Hamiltonian --------------------------------------------------- cm^-1 MHz DELTA J : 0.2202343566D-06 0.6602459911D-02 DELTA K : 0.7810908625D-04 0.2341651496D+01 DELTA JK : -0.3771916384D-05 -0.1130792084D+00 delta J : 0.5713270474D-07 0.1712795399D-02 delta K : 0.7485781253D-06 0.2244180762D-01 Effective Rotational Constants (Include Terms due to Quartic Centrifugal Distortion Constants) --------------------------------------------------------------- Be in cm^-1 B(A) in cm^-1 B(A) in MHz a 1.956280875 1.956280774 58647.82219 b 0.339249264 0.339252609 10170.53735 c 0.289112670 0.289109425 8667.28253 Nielsen Centrifugal Distortion Constants ---------------------------------------- cm^-1 MHz DJ 0.2076600612D-06 0.6225492018D-02 DJK -0.3696470611D-05 -0.1108174010D+00 DK 0.7804621478D-04 0.2339766657D+01 dJ 0.5713270474D-07 0.1712795399D-02 R5 0.4493559274D-06 0.1347135180D-01 R6 -0.6287147713D-08 -0.1884839467D-03 Constants in the Symmetrically Reduced Hamiltonian -------------------------------------------------- cm^-1 MHz D J : 0.2145202185D-06 0.6431154359D-02 D JK : -0.3737631555D-05 -0.1120513751D+00 D K : 0.7808051556D-04 0.2340794968D+01 d 1 : -0.5713270474D-07 -0.1712795399D-02 d 2 : -0.2857069069D-08 -0.8565277587D-04 Effective Rotational Constants (Include Terms due to Quartic Centrifugal Distortion Constants) --------------------------------------------------------------- Be in cm^-1 B(S) in cm^-1 B(S) in MHz a 1.956280875 1.956280803 58647.82305 b 0.339249264 0.339251100 10170.49212 c 0.289112670 0.289110911 8667.32707 Wilson Centrifugal Distortion Constants --------------------------------------- cm^-1 MHz DJ 0.3344997661D-06 0.1002805071D-01 DJK -0.5633308321D-05 -0.1688823348D+00 DK 0.7985621278D-04 0.2394029032D+01 Nielsen Centrifugal Distortion Constants ---------------------------------------- cm^-1 MHz DJ 0.2076600612D-06 0.6225492018D-02 DJK -0.3696470611D-05 -0.1108174010D+00 DK 0.7804621478D-04 0.2339766657D+01 dJ 0.5713270474D-07 0.1712795399D-02 R5 0.4493559274D-06 0.1347135180D-01 R6 -0.6287147713D-08 -0.1884839467D-03 ================================================== Average Coordinates and Mean Square Amplitudes ================================================== NOTE: Temperature is given in K between parentheses For Cartesian and internal coords., units are given between parentheses next to each label Mean Square Amplitudes of Normal Coordinates (in amu.bohr^2) ----------------------------------------------------------- Mode (0) (298.15) (298.15) class. 1 0.052498 0.052915 0.749072 2 0.118441 0.140746 3.812786 3 0.045064 0.045207 0.551937 Mean Square Amplitudes of Cartesian Coordinates ----------------------------------------------- Label <(S-Se)^2>^1/2 (0) <(S-Se)^2>^1/2 (298.15) X(1) (Angs) 0.000000 0.000000 Y(1) (Angs) 0.012970 0.012991 Z(1) (Angs) 0.019762 0.021111 X(2) (Angs) 0.000000 0.000000 Y(2) (Angs) 0.029731 0.031196 Z(2) (Angs) 0.021176 0.022443 X(3) (Angs) 0.000000 0.000000 Y(3) (Angs) 0.029731 0.031196 Z(3) (Angs) 0.021176 0.022443 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000072 0.000000000 0.000000042 2 8 0.000000009 0.000000000 -0.000000098 3 8 -0.000000081 -0.000000000 0.000000055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000098 RMS 0.000000054 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. NDeriv= 3 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 At 1st pt F.D. properties file 721 does not exist. At 1st pt F.D. properties file 722 does not exist. D2Numr ... symmetry will not be used. Standard basis: 6-311+G(2d,p) (5D, 7F) 89 basis functions, 140 primitive gaussians, 95 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 107.2601765234 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 89 RedAO= T EigKep= 1.82D-03 NBF= 89 NBsUse= 89 1.00D-06 EigRej= -1.00D+00 NBFU= 89 Initial guess from the checkpoint file: "/scratch/webmo-77271/521/Gau-972415.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=22715186. 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) = -548.693459630 A.U. after 7 cycles NFock= 7 Conv=0.37D-08 -V/T= 2.0018 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 89 NBasis= 89 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 89 NOA= 16 NOB= 16 NVA= 73 NVB= 73 **** Warning!!: The largest alpha MO coefficient is 0.10984985D+02 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 canonical form, NReq=22679186. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 9 vectors produced by pass 0 Test12= 9.73D-15 8.33D-09 XBig12= 5.00D+01 5.60D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 9.73D-15 8.33D-09 XBig12= 2.51D+01 1.63D+00. 9 vectors produced by pass 2 Test12= 9.73D-15 8.33D-09 XBig12= 3.42D-01 1.79D-01. 9 vectors produced by pass 3 Test12= 9.73D-15 8.33D-09 XBig12= 9.43D-03 3.24D-02. 9 vectors produced by pass 4 Test12= 9.73D-15 8.33D-09 XBig12= 8.82D-05 4.37D-03. 9 vectors produced by pass 5 Test12= 9.73D-15 8.33D-09 XBig12= 9.24D-07 2.63D-04. 8 vectors produced by pass 6 Test12= 9.73D-15 8.33D-09 XBig12= 4.77D-09 1.35D-05. 2 vectors produced by pass 7 Test12= 9.73D-15 8.33D-09 XBig12= 7.33D-12 8.24D-07. 1 vectors produced by pass 8 Test12= 9.73D-15 8.33D-09 XBig12= 1.23D-14 2.87D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 65 with 9 vectors. Isotropic polarizability for W= 0.000000 23.77 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. ********************************************************************** Alpha occ. eigenvalues -- -89.04119 -19.19341 -19.19340 -8.11055 -6.07334 Alpha occ. eigenvalues -- -6.07267 -6.06758 -1.15922 -1.06678 -0.65225 Alpha occ. eigenvalues -- -0.50851 -0.50532 -0.50373 -0.38734 -0.37224 Alpha occ. eigenvalues -- -0.34765 Alpha virt. eigenvalues -- -0.14350 -0.00248 0.01884 0.02164 0.03990 Alpha virt. eigenvalues -- 0.08259 0.09827 0.16487 0.16898 0.17877 Alpha virt. eigenvalues -- 0.19012 0.19767 0.22579 0.25355 0.27357 Alpha virt. eigenvalues -- 0.30292 0.32968 0.34340 0.37937 0.41386 Alpha virt. eigenvalues -- 0.42256 0.63949 0.76245 0.79504 0.96514 Alpha virt. eigenvalues -- 1.00433 1.02687 1.03634 1.04473 1.10214 Alpha virt. eigenvalues -- 1.39677 1.40432 1.40529 1.41879 1.43184 Alpha virt. eigenvalues -- 1.45457 1.53832 1.58546 1.62964 1.76653 Alpha virt. eigenvalues -- 1.76670 1.81644 1.97483 1.99300 2.04406 Alpha virt. eigenvalues -- 2.05393 2.08249 2.22374 2.59182 2.72641 Alpha virt. eigenvalues -- 4.88524 4.88567 4.91158 4.94307 4.97422 Alpha virt. eigenvalues -- 5.18282 6.64801 6.65485 6.67142 6.68959 Alpha virt. eigenvalues -- 6.75924 6.82331 6.83086 7.01128 7.13725 Alpha virt. eigenvalues -- 7.24221 8.14075 17.12055 17.26618 17.48038 Alpha virt. eigenvalues -- 49.79378 49.80274 189.27864 Condensed to atoms (all electrons): 1 2 3 1 S 14.831497 0.179826 0.179826 2 O 0.179826 8.214108 0.010491 3 O 0.179826 0.010491 8.214108 Mulliken charges: 1 1 S 0.808850 2 O -0.404425 3 O -0.404425 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.808850 2 O -0.404425 3 O -0.404425 APT charges: 1 1 S 1.123762 2 O -0.561881 3 O -0.561881 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.123762 2 O -0.561881 3 O -0.561881 Electronic spatial extent (au): = 157.0203 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= 1.7681 Tot= 1.7681 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.0955 YY= -27.1171 ZZ= -23.0221 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6494 YY= -3.3722 ZZ= 0.7228 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= -0.3253 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0457 XZZ= 0.0000 YZZ= -0.0000 YYZ= 1.5882 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -20.0696 YYYY= -132.8458 ZZZZ= -43.2931 XXXY= 0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -24.1951 XXZZ= -10.2803 YYZZ= -28.2715 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 1.072601765234D+02 E-N=-1.516413896954D+03 KE= 5.477174043996D+02 Exact polarizability: 16.956 -0.000 33.338 0.000 0.000 21.009 Approx polarizability: 25.860 -0.000 67.396 0.000 0.000 31.255 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000000 -0.000000000 -0.000552287 2 8 0.000000000 -0.000348080 0.000276144 3 8 -0.000000000 0.000348080 0.000276144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000552287 RMS 0.000278857 NDeriv= 3 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 1 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 89 basis functions, 140 primitive gaussians, 95 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 107.2255621339 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 89 RedAO= T EigKep= 1.81D-03 NBF= 89 NBsUse= 89 1.00D-06 EigRej= -1.00D+00 NBFU= 89 Initial guess from the checkpoint file: "/scratch/webmo-77271/521/Gau-972415.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=22715186. 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) = -548.693459633 A.U. after 7 cycles NFock= 7 Conv=0.37D-08 -V/T= 2.0018 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 89 NBasis= 89 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 89 NOA= 16 NOB= 16 NVA= 73 NVB= 73 **** Warning!!: The largest alpha MO coefficient is 0.10966847D+02 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 canonical form, NReq=22679186. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 9 vectors produced by pass 0 Test12= 9.73D-15 8.33D-09 XBig12= 5.01D+01 5.60D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 9.73D-15 8.33D-09 XBig12= 2.52D+01 1.62D+00. 9 vectors produced by pass 2 Test12= 9.73D-15 8.33D-09 XBig12= 3.49D-01 1.77D-01. 9 vectors produced by pass 3 Test12= 9.73D-15 8.33D-09 XBig12= 9.41D-03 3.25D-02. 9 vectors produced by pass 4 Test12= 9.73D-15 8.33D-09 XBig12= 8.93D-05 4.38D-03. 9 vectors produced by pass 5 Test12= 9.73D-15 8.33D-09 XBig12= 9.43D-07 2.60D-04. 8 vectors produced by pass 6 Test12= 9.73D-15 8.33D-09 XBig12= 4.95D-09 1.32D-05. 2 vectors produced by pass 7 Test12= 9.73D-15 8.33D-09 XBig12= 7.47D-12 8.20D-07. 1 vectors produced by pass 8 Test12= 9.73D-15 8.33D-09 XBig12= 1.25D-14 2.89D-08. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 65 with 9 vectors. Isotropic polarizability for W= 0.000000 23.78 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. ********************************************************************** Alpha occ. eigenvalues -- -89.04121 -19.19370 -19.19369 -8.11052 -6.07331 Alpha occ. eigenvalues -- -6.07264 -6.06756 -1.15912 -1.06714 -0.65223 Alpha occ. eigenvalues -- -0.50873 -0.50530 -0.50369 -0.38764 -0.37277 Alpha occ. eigenvalues -- -0.34732 Alpha virt. eigenvalues -- -0.14339 -0.00283 0.01891 0.02211 0.03991 Alpha virt. eigenvalues -- 0.08197 0.09901 0.16466 0.16892 0.17869 Alpha virt. eigenvalues -- 0.19024 0.19754 0.22591 0.25337 0.27361 Alpha virt. eigenvalues -- 0.30271 0.32988 0.34375 0.37889 0.41260 Alpha virt. eigenvalues -- 0.42298 0.64040 0.76178 0.79594 0.96611 Alpha virt. eigenvalues -- 1.00398 1.02725 1.03584 1.04482 1.10066 Alpha virt. eigenvalues -- 1.39492 1.40364 1.40497 1.41895 1.43153 Alpha virt. eigenvalues -- 1.45441 1.53834 1.58613 1.62908 1.76508 Alpha virt. eigenvalues -- 1.76828 1.81718 1.97662 1.99231 2.04500 Alpha virt. eigenvalues -- 2.05363 2.08303 2.22199 2.59419 2.72458 Alpha virt. eigenvalues -- 4.88484 4.88558 4.91164 4.94207 4.97419 Alpha virt. eigenvalues -- 5.18280 6.64736 6.65484 6.67154 6.68930 Alpha virt. eigenvalues -- 6.75778 6.82389 6.83007 7.01160 7.13751 Alpha virt. eigenvalues -- 7.24189 8.14076 17.12057 17.26442 17.48151 Alpha virt. eigenvalues -- 49.79329 49.80250 189.27852 Condensed to atoms (all electrons): 1 2 3 1 S 14.833359 0.179670 0.179670 2 O 0.179670 8.212764 0.011217 3 O 0.179670 0.011217 8.212764 Mulliken charges: 1 1 S 0.807302 2 O -0.403651 3 O -0.403651 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.807302 2 O -0.403651 3 O -0.403651 APT charges: 1 1 S 1.124117 2 O -0.562059 3 O -0.562059 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.124117 2 O -0.562059 3 O -0.562059 Electronic spatial extent (au): = 157.2108 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= 1.7509 Tot= 1.7509 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.0993 YY= -27.1209 ZZ= -23.0297 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6507 YY= -3.3709 ZZ= 0.7202 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= -0.3337 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0415 XZZ= -0.0000 YZZ= 0.0000 YYZ= 1.5897 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -20.0809 YYYY= -133.1934 ZZZZ= -43.1273 XXXY= 0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -24.2562 XXZZ= -10.2573 YYZZ= -28.3199 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 1.072255621339D+02 E-N=-1.516340284778D+03 KE= 5.477155515660D+02 Exact polarizability: 16.962 -0.000 33.397 0.000 -0.000 20.970 Approx polarizability: 25.871 -0.000 67.591 0.000 -0.000 31.134 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000000 0.000000000 0.000549356 2 8 0.000000000 0.000348242 -0.000274678 3 8 -0.000000000 -0.000348242 -0.000274678 ------------------------------------------------------------------- Cartesian Forces: Max 0.000549356 RMS 0.000277936 NDeriv= 3 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 1 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 89 basis functions, 140 primitive gaussians, 95 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 107.1004645417 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 89 RedAO= T EigKep= 1.83D-03 NBF= 89 NBsUse= 89 1.00D-06 EigRej= -1.00D+00 NBFU= 89 Initial guess from the checkpoint file: "/scratch/webmo-77271/521/Gau-972415.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=22715186. 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) = -548.693452529 A.U. after 7 cycles NFock= 7 Conv=0.67D-08 -V/T= 2.0018 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 89 NBasis= 89 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 89 NOA= 16 NOB= 16 NVA= 73 NVB= 73 **** Warning!!: The largest alpha MO coefficient is 0.10934287D+02 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 canonical form, NReq=22679186. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 9 vectors produced by pass 0 Test12= 9.73D-15 8.33D-09 XBig12= 5.06D+01 5.64D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 9.73D-15 8.33D-09 XBig12= 2.56D+01 1.65D+00. 9 vectors produced by pass 2 Test12= 9.73D-15 8.33D-09 XBig12= 3.50D-01 1.82D-01. 9 vectors produced by pass 3 Test12= 9.73D-15 8.33D-09 XBig12= 9.75D-03 3.29D-02. 9 vectors produced by pass 4 Test12= 9.73D-15 8.33D-09 XBig12= 9.17D-05 4.46D-03. 9 vectors produced by pass 5 Test12= 9.73D-15 8.33D-09 XBig12= 9.45D-07 2.64D-04. 8 vectors produced by pass 6 Test12= 9.73D-15 8.33D-09 XBig12= 4.94D-09 1.37D-05. 2 vectors produced by pass 7 Test12= 9.73D-15 8.33D-09 XBig12= 7.58D-12 8.35D-07. 1 vectors produced by pass 8 Test12= 9.73D-15 8.33D-09 XBig12= 1.27D-14 2.91D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 65 with 9 vectors. Isotropic polarizability for W= 0.000000 23.82 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. ********************************************************************** Alpha occ. eigenvalues -- -89.04163 -19.19377 -19.19376 -8.11088 -6.07367 Alpha occ. eigenvalues -- -6.07300 -6.06793 -1.15815 -1.06616 -0.65276 Alpha occ. eigenvalues -- -0.50849 -0.50476 -0.50328 -0.38711 -0.37221 Alpha occ. eigenvalues -- -0.34760 Alpha virt. eigenvalues -- -0.14410 -0.00287 0.01865 0.02150 0.03991 Alpha virt. eigenvalues -- 0.08194 0.09809 0.16475 0.16889 0.17873 Alpha virt. eigenvalues -- 0.19008 0.19734 0.22581 0.25344 0.27361 Alpha virt. eigenvalues -- 0.30264 0.32961 0.34302 0.37889 0.41281 Alpha virt. eigenvalues -- 0.42196 0.63810 0.76107 0.79503 0.96599 Alpha virt. eigenvalues -- 1.00430 1.02730 1.03557 1.04482 1.10093 Alpha virt. eigenvalues -- 1.39572 1.40432 1.40551 1.41900 1.43192 Alpha virt. eigenvalues -- 1.45411 1.53775 1.58474 1.62867 1.76505 Alpha virt. eigenvalues -- 1.76602 1.81623 1.97614 1.99124 2.04318 Alpha virt. eigenvalues -- 2.05365 2.08258 2.22286 2.59121 2.72333 Alpha virt. eigenvalues -- 4.88508 4.88540 4.91165 4.94257 4.97142 Alpha virt. eigenvalues -- 5.17962 6.64765 6.65479 6.67139 6.68919 Alpha virt. eigenvalues -- 6.75769 6.82283 6.82977 7.01028 7.13643 Alpha virt. eigenvalues -- 7.24159 8.13884 17.12022 17.26421 17.47807 Alpha virt. eigenvalues -- 49.79324 49.80258 189.27534 Condensed to atoms (all electrons): 1 2 3 1 S 14.831866 0.180314 0.180314 2 O 0.180314 8.212952 0.010487 3 O 0.180314 0.010487 8.212952 Mulliken charges: 1 1 S 0.807506 2 O -0.403753 3 O -0.403753 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.807506 2 O -0.403753 3 O -0.403753 APT charges: 1 1 S 1.122392 2 O -0.561196 3 O -0.561196 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.122392 2 O -0.561196 3 O -0.561196 Electronic spatial extent (au): = 157.3893 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= 1.7684 Tot= 1.7684 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.1047 YY= -27.1330 ZZ= -23.0263 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6500 YY= -3.3783 ZZ= 0.7284 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= -0.3126 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0471 XZZ= 0.0000 YZZ= -0.0000 YYZ= 1.5900 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -20.0868 YYYY= -133.2990 ZZZZ= -43.2836 XXXY= 0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -24.2719 XXZZ= -10.2824 YYZZ= -28.3503 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 1.071004645417D+02 E-N=-1.516082675878D+03 KE= 5.477037392273D+02 Exact polarizability: 16.963 -0.000 33.466 0.000 0.000 21.018 Approx polarizability: 25.868 -0.000 67.925 0.000 0.000 31.292 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000000 -0.000000000 -0.002492131 2 8 0.000000000 0.001969344 0.001246066 3 8 -0.000000000 -0.001969344 0.001246066 ------------------------------------------------------------------- Cartesian Forces: Max 0.002492131 RMS 0.001377304 NDeriv= 3 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 2 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 89 basis functions, 140 primitive gaussians, 95 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 107.3858225920 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 89 RedAO= T EigKep= 1.80D-03 NBF= 89 NBsUse= 89 1.00D-06 EigRej= -1.00D+00 NBFU= 89 Initial guess from the checkpoint file: "/scratch/webmo-77271/521/Gau-972415.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=22715186. 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) = -548.693452456 A.U. after 7 cycles NFock= 7 Conv=0.66D-08 -V/T= 2.0018 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 89 NBasis= 89 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 89 NOA= 16 NOB= 16 NVA= 73 NVB= 73 **** Warning!!: The largest alpha MO coefficient is 0.11019284D+02 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 canonical form, NReq=22679186. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 9 vectors produced by pass 0 Test12= 9.73D-15 8.33D-09 XBig12= 4.95D+01 5.56D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 9.73D-15 8.33D-09 XBig12= 2.48D+01 1.60D+00. 9 vectors produced by pass 2 Test12= 9.73D-15 8.33D-09 XBig12= 3.41D-01 1.75D-01. 9 vectors produced by pass 3 Test12= 9.73D-15 8.33D-09 XBig12= 9.09D-03 3.20D-02. 9 vectors produced by pass 4 Test12= 9.73D-15 8.33D-09 XBig12= 8.59D-05 4.29D-03. 9 vectors produced by pass 5 Test12= 9.73D-15 8.33D-09 XBig12= 9.23D-07 2.59D-04. 8 vectors produced by pass 6 Test12= 9.73D-15 8.33D-09 XBig12= 4.79D-09 1.31D-05. 2 vectors produced by pass 7 Test12= 9.73D-15 8.33D-09 XBig12= 7.22D-12 8.09D-07. 1 vectors produced by pass 8 Test12= 9.73D-15 8.33D-09 XBig12= 1.21D-14 2.85D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 65 with 9 vectors. Isotropic polarizability for W= 0.000000 23.73 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. ********************************************************************** Alpha occ. eigenvalues -- -89.04077 -19.19334 -19.19333 -8.11019 -6.07298 Alpha occ. eigenvalues -- -6.07231 -6.06721 -1.16019 -1.06776 -0.65173 Alpha occ. eigenvalues -- -0.50876 -0.50586 -0.50414 -0.38787 -0.37281 Alpha occ. eigenvalues -- -0.34737 Alpha virt. eigenvalues -- -0.14278 -0.00244 0.01910 0.02224 0.03991 Alpha virt. eigenvalues -- 0.08263 0.09919 0.16478 0.16901 0.17873 Alpha virt. eigenvalues -- 0.19027 0.19787 0.22588 0.25348 0.27357 Alpha virt. eigenvalues -- 0.30299 0.32995 0.34413 0.37937 0.41365 Alpha virt. eigenvalues -- 0.42359 0.64179 0.76315 0.79595 0.96526 Alpha virt. eigenvalues -- 1.00401 1.02681 1.03661 1.04473 1.10189 Alpha virt. eigenvalues -- 1.39597 1.40363 1.40475 1.41874 1.43146 Alpha virt. eigenvalues -- 1.45486 1.53890 1.58685 1.63005 1.76658 Alpha virt. eigenvalues -- 1.76895 1.81739 1.97532 1.99407 2.04589 Alpha virt. eigenvalues -- 2.05392 2.08296 2.22289 2.59479 2.72764 Alpha virt. eigenvalues -- 4.88500 4.88583 4.91156 4.94256 4.97704 Alpha virt. eigenvalues -- 5.18606 6.64772 6.65491 6.67159 6.68972 Alpha virt. eigenvalues -- 6.75931 6.82437 6.83116 7.01262 7.13831 Alpha virt. eigenvalues -- 7.24249 8.14265 17.12090 17.26639 17.48385 Alpha virt. eigenvalues -- 49.79382 49.80266 189.28181 Condensed to atoms (all electrons): 1 2 3 1 S 14.832996 0.179183 0.179183 2 O 0.179183 8.213908 0.011228 3 O 0.179183 0.011228 8.213908 Mulliken charges: 1 1 S 0.808638 2 O -0.404319 3 O -0.404319 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.808638 2 O -0.404319 3 O -0.404319 APT charges: 1 1 S 1.125480 2 O -0.562740 3 O -0.562740 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.125480 2 O -0.562740 3 O -0.562740 Electronic spatial extent (au): = 156.8417 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.7506 Tot= 1.7506 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.0901 YY= -27.1049 ZZ= -23.0256 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6501 YY= -3.3647 ZZ= 0.7146 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= -0.3465 XYY= 0.0000 XXY= -0.0000 XXZ= 0.0401 XZZ= -0.0000 YZZ= 0.0000 YYZ= 1.5878 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -20.0637 YYYY= -132.7399 ZZZZ= -43.1369 XXXY= 0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -24.1794 XXZZ= -10.2553 YYZZ= -28.2410 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 1.073858225920D+02 E-N=-1.516672689087D+03 KE= 5.477293404027D+02 Exact polarizability: 16.955 -0.000 33.269 0.000 -0.000 20.961 Approx polarizability: 25.863 0.000 67.063 0.000 -0.000 31.098 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000000 0.000000000 0.002519676 2 8 0.000000000 -0.001996309 -0.001259838 3 8 0.000000000 0.001996309 -0.001259838 ------------------------------------------------------------------- Cartesian Forces: Max 0.002519676 RMS 0.001394181 NDeriv= 3 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 2 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 89 basis functions, 140 primitive gaussians, 95 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 107.2431999220 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 89 RedAO= T EigKep= 1.82D-03 NBF= 89 NBsUse= 89 1.00D-06 EigRej= -1.00D+00 NBFU= 89 Initial guess from the checkpoint file: "/scratch/webmo-77271/521/Gau-972415.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=22715186. 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) = -548.693449319 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.0018 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 89 NBasis= 89 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 89 NOA= 16 NOB= 16 NVA= 73 NVB= 73 **** Warning!!: The largest alpha MO coefficient is 0.10987873D+02 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 canonical form, NReq=22679186. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 9 vectors produced by pass 0 Test12= 9.73D-15 8.33D-09 XBig12= 5.00D+01 5.60D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 9.73D-15 8.33D-09 XBig12= 2.52D+01 1.62D+00. 9 vectors produced by pass 2 Test12= 9.73D-15 8.33D-09 XBig12= 3.46D-01 1.78D-01. 9 vectors produced by pass 3 Test12= 9.73D-15 8.33D-09 XBig12= 9.42D-03 3.24D-02. 9 vectors produced by pass 4 Test12= 9.73D-15 8.33D-09 XBig12= 8.88D-05 4.37D-03. 9 vectors produced by pass 5 Test12= 9.73D-15 8.33D-09 XBig12= 9.33D-07 2.61D-04. 8 vectors produced by pass 6 Test12= 9.73D-15 8.33D-09 XBig12= 4.85D-09 1.34D-05. 2 vectors produced by pass 7 Test12= 9.73D-15 8.33D-09 XBig12= 7.37D-12 8.19D-07. 1 vectors produced by pass 8 Test12= 9.73D-15 8.33D-09 XBig12= 1.23D-14 2.87D-08. InvSVY: IOpt=1 It= 1 EMax= 1.11D-15 Solved reduced A of dimension 65 with 9 vectors. Isotropic polarizability for W= 0.000000 23.77 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. ********************************************************************** Alpha occ. eigenvalues -- -89.04120 -19.19386 -19.19324 -8.11053 -6.07333 Alpha occ. eigenvalues -- -6.07266 -6.06757 -1.15920 -1.06694 -0.65224 Alpha occ. eigenvalues -- -0.50863 -0.50532 -0.50372 -0.38748 -0.37250 Alpha occ. eigenvalues -- -0.34748 Alpha virt. eigenvalues -- -0.14344 -0.00265 0.01887 0.02188 0.03991 Alpha virt. eigenvalues -- 0.08228 0.09864 0.16477 0.16896 0.17873 Alpha virt. eigenvalues -- 0.19018 0.19760 0.22585 0.25346 0.27359 Alpha virt. eigenvalues -- 0.30281 0.32978 0.34357 0.37913 0.41323 Alpha virt. eigenvalues -- 0.42278 0.63993 0.76213 0.79548 0.96563 Alpha virt. eigenvalues -- 1.00415 1.02704 1.03611 1.04478 1.10141 Alpha virt. eigenvalues -- 1.39584 1.40397 1.40511 1.41888 1.43170 Alpha virt. eigenvalues -- 1.45449 1.53833 1.58577 1.62938 1.76572 Alpha virt. eigenvalues -- 1.76757 1.81680 1.97567 1.99273 2.04454 Alpha virt. eigenvalues -- 2.05378 2.08277 2.22287 2.59297 2.72551 Alpha virt. eigenvalues -- 4.88503 4.88561 4.91162 4.94256 4.97421 Alpha virt. eigenvalues -- 5.18288 6.64765 6.65488 6.67148 6.68946 Alpha virt. eigenvalues -- 6.75850 6.82360 6.83047 7.01145 7.13737 Alpha virt. eigenvalues -- 7.24203 8.14075 17.12056 17.26529 17.48098 Alpha virt. eigenvalues -- 49.79350 49.80265 189.27858 Condensed to atoms (all electrons): 1 2 3 1 S 14.832432 0.181152 0.178339 2 O 0.181152 8.212476 0.010856 3 O 0.178339 0.010856 8.214397 Mulliken charges: 1 1 S 0.808076 2 O -0.404484 3 O -0.403592 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.808076 2 O -0.404484 3 O -0.403592 APT charges: 1 1 S 1.123944 2 O -0.562396 3 O -0.561548 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.123944 2 O -0.562396 3 O -0.561548 Electronic spatial extent (au): = 157.1155 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0230 Z= 1.7595 Tot= 1.7597 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.0974 YY= -27.1190 ZZ= -23.0259 XY= 0.0000 XZ= -0.0000 YZ= -0.0038 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6501 YY= -3.3715 ZZ= 0.7215 XY= 0.0000 XZ= -0.0000 YZ= -0.0038 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0707 ZZZ= -0.3295 XYY= 0.0000 XXY= 0.0190 XXZ= 0.0436 XZZ= 0.0000 YZZ= 0.0193 YYZ= 1.5890 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -20.0752 YYYY= -133.0198 ZZZZ= -43.2102 XXXY= 0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= -0.0598 ZZZX= -0.0000 ZZZY= -0.0713 XXYY= -24.2257 XXZZ= -10.2688 YYZZ= -28.2957 XXYZ= -0.0210 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 1.072431999220D+02 E-N=-1.516377798381D+03 KE= 5.477165628874D+02 Exact polarizability: 16.959 -0.000 33.368 0.000 0.051 20.990 Approx polarizability: 25.866 0.000 67.493 0.000 0.172 31.195 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000000 -0.004711385 0.000022813 2 8 0.000000000 0.002337947 0.001376099 3 8 -0.000000000 0.002373438 -0.001398913 ------------------------------------------------------------------- Cartesian Forces: Max 0.004711385 RMS 0.002031624 NDeriv= 3 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 3 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 89 basis functions, 140 primitive gaussians, 95 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 107.2431999220 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 89 RedAO= T EigKep= 1.82D-03 NBF= 89 NBsUse= 89 1.00D-06 EigRej= -1.00D+00 NBFU= 89 Initial guess from the checkpoint file: "/scratch/webmo-77271/521/Gau-972415.chk" B after Tr= -0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=22715186. 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) = -548.693449319 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.0018 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 89 NBasis= 89 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 89 NOA= 16 NOB= 16 NVA= 73 NVB= 73 **** Warning!!: The largest alpha MO coefficient is 0.10987873D+02 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 canonical form, NReq=22679186. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 9 vectors produced by pass 0 Test12= 9.73D-15 8.33D-09 XBig12= 5.00D+01 5.60D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 9.73D-15 8.33D-09 XBig12= 2.52D+01 1.62D+00. 9 vectors produced by pass 2 Test12= 9.73D-15 8.33D-09 XBig12= 3.46D-01 1.78D-01. 9 vectors produced by pass 3 Test12= 9.73D-15 8.33D-09 XBig12= 9.42D-03 3.24D-02. 9 vectors produced by pass 4 Test12= 9.73D-15 8.33D-09 XBig12= 8.88D-05 4.37D-03. 9 vectors produced by pass 5 Test12= 9.73D-15 8.33D-09 XBig12= 9.33D-07 2.61D-04. 8 vectors produced by pass 6 Test12= 9.73D-15 8.33D-09 XBig12= 4.85D-09 1.34D-05. 2 vectors produced by pass 7 Test12= 9.73D-15 8.33D-09 XBig12= 7.37D-12 8.19D-07. 1 vectors produced by pass 8 Test12= 9.73D-15 8.33D-09 XBig12= 1.23D-14 2.87D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 65 with 9 vectors. Isotropic polarizability for W= 0.000000 23.77 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. ********************************************************************** Alpha occ. eigenvalues -- -89.04120 -19.19386 -19.19324 -8.11053 -6.07333 Alpha occ. eigenvalues -- -6.07266 -6.06757 -1.15920 -1.06694 -0.65224 Alpha occ. eigenvalues -- -0.50863 -0.50532 -0.50372 -0.38748 -0.37250 Alpha occ. eigenvalues -- -0.34748 Alpha virt. eigenvalues -- -0.14344 -0.00265 0.01887 0.02188 0.03991 Alpha virt. eigenvalues -- 0.08228 0.09864 0.16477 0.16896 0.17873 Alpha virt. eigenvalues -- 0.19018 0.19760 0.22585 0.25346 0.27359 Alpha virt. eigenvalues -- 0.30281 0.32978 0.34357 0.37913 0.41323 Alpha virt. eigenvalues -- 0.42278 0.63993 0.76213 0.79548 0.96563 Alpha virt. eigenvalues -- 1.00415 1.02704 1.03611 1.04478 1.10141 Alpha virt. eigenvalues -- 1.39584 1.40397 1.40511 1.41888 1.43170 Alpha virt. eigenvalues -- 1.45449 1.53833 1.58577 1.62938 1.76572 Alpha virt. eigenvalues -- 1.76757 1.81680 1.97567 1.99273 2.04454 Alpha virt. eigenvalues -- 2.05378 2.08277 2.22287 2.59297 2.72551 Alpha virt. eigenvalues -- 4.88503 4.88561 4.91162 4.94256 4.97421 Alpha virt. eigenvalues -- 5.18288 6.64765 6.65488 6.67148 6.68946 Alpha virt. eigenvalues -- 6.75850 6.82360 6.83047 7.01145 7.13737 Alpha virt. eigenvalues -- 7.24203 8.14075 17.12056 17.26529 17.48098 Alpha virt. eigenvalues -- 49.79350 49.80265 189.27858 Condensed to atoms (all electrons): 1 2 3 1 S 14.832432 0.178339 0.181152 2 O 0.178339 8.214397 0.010856 3 O 0.181152 0.010856 8.212476 Mulliken charges: 1 1 S 0.808076 2 O -0.403592 3 O -0.404484 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.808076 2 O -0.403592 3 O -0.404484 APT charges: 1 1 S 1.123944 2 O -0.561548 3 O -0.562396 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.123944 2 O -0.561548 3 O -0.562396 Electronic spatial extent (au): = 157.1155 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0230 Z= 1.7595 Tot= 1.7597 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.0974 YY= -27.1190 ZZ= -23.0259 XY= 0.0000 XZ= -0.0000 YZ= 0.0038 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6501 YY= -3.3715 ZZ= 0.7215 XY= 0.0000 XZ= -0.0000 YZ= 0.0038 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0707 ZZZ= -0.3295 XYY= 0.0000 XXY= -0.0190 XXZ= 0.0436 XZZ= -0.0000 YZZ= -0.0193 YYZ= 1.5890 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -20.0752 YYYY= -133.0198 ZZZZ= -43.2102 XXXY= 0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= 0.0598 ZZZX= -0.0000 ZZZY= 0.0713 XXYY= -24.2257 XXZZ= -10.2688 YYZZ= -28.2957 XXYZ= 0.0210 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 1.072431999220D+02 E-N=-1.516377798381D+03 KE= 5.477165628874D+02 Exact polarizability: 16.959 -0.000 33.368 0.000 -0.051 20.990 Approx polarizability: 25.866 -0.000 67.493 0.000 -0.172 31.195 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000000 0.004711385 0.000022813 2 8 0.000000000 -0.002373438 -0.001398913 3 8 -0.000000000 -0.002337947 0.001376099 ------------------------------------------------------------------- Cartesian Forces: Max 0.004711385 RMS 0.002031624 NDeriv= 3 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 3 step-down number 1 Max difference between Dipole analytic and numerical normal mode 1st derivatives: I= 2 ID= 3 Difference= 2.5588013461D-05 Max difference between Dipole analytic and numerical normal mode 2nd derivatives: I= 3 ID= 1 Difference= 3.2706021764D-04 Recovering previously computed normal modes. 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 -- 508.2665 1146.7026 1335.8817 Red. masses -- 18.5758 17.9918 20.3238 Frc consts -- 2.8274 13.9389 21.3693 IR Inten -- 31.3906 33.3691 224.3887 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.40 0.00 0.00 -0.35 0.00 0.52 0.00 2 8 0.00 0.51 -0.40 -0.00 0.56 0.35 0.00 -0.52 -0.31 3 8 0.00 -0.51 -0.40 -0.00 -0.56 0.35 -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 -- 30.772517 177.449719 208.222236 X 0.000000 0.000000 1.000000 Y 1.000000 0.000000 -0.000000 Z -0.000000 1.000000 -0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 2.81465 0.48810 0.41597 Rotational constants (GHZ): 58.64783 10.17044 8.66738 Zero-point vibrational energy 17889.3 (Joules/Mol) 4.27564 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 731.28 1649.85 1922.04 (Kelvin) Zero-point correction= 0.006814 (Hartree/Particle) Thermal correction to Energy= 0.009895 Thermal correction to Enthalpy= 0.010839 Thermal correction to Gibbs Free Energy= -0.017374 Sum of electronic and zero-point Energies= -548.686648 Sum of electronic and thermal Energies= -548.683567 Sum of electronic and thermal Enthalpies= -548.682623 Sum of electronic and thermal Free Energies= -548.710835 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 6.209 7.567 59.379 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.386 Rotational 0.889 2.981 20.280 Vibrational 4.432 1.605 0.713 Vibration 1 0.863 1.232 0.638 Q Log10(Q) Ln(Q) Total Bot 0.980532D+08 7.991462 18.401020 Total V=0 0.133513D+12 11.125525 25.617467 Vib (Bot) 0.808030D-03 -3.092573 -7.120912 Vib (Bot) 1 0.320980D+00 -0.493523 -1.136378 Vib (V=0) 0.110025D+01 0.041490 0.095535 Vib (V=0) 1 0.109416D+01 0.039081 0.089988 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.201065D+08 7.303336 16.816552 Rotational 0.603529D+04 3.780698 8.705380 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000072 0.000000000 0.000000042 2 8 0.000000009 0.000000000 -0.000000098 3 8 -0.000000081 -0.000000000 0.000000055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000098 RMS 0.000000054 ********************************************************************** Second-order Perturbative Anharmonic Analysis ********************************************************************** ================================================== Reference System ================================================== NOTE: The system is set in Eckart orientation for the anharmonic treatment. Atom X Y Z ---------------------------------------------------------------- S 0.0000000000000 0.0000000000000 0.3671491553810 O -0.0000000000000 1.2463293722096 -0.3669453517369 O 0.0000000000000 -1.2463293722096 -0.3669453517369 ---------------------------------------------------------------- ================================================== Analysis of the Rotor Symmetry ================================================== Framework Group : C2V Rotor Type : Asymmetric Top Asymm. param. : Kappa = -0.939854 Inertia moments : X= 208.22224 , Y= 30.77252 , Z= 177.44972 Representation : IIr Representation, Iy < Iz < Ix Axes Definition for the Symmetric-Top Representation ---------------------------------------------------- Axis Z automatically chosen to be collinear with Y from Eckart orient. NOTE: In Vibro-rotational analysis, this will be referred to as the spectroscopic orientation. ================================================== Data Source Definition ================================================== Main data sources ----------------- Harmonic data taken from: current calculation Anharmonic data taken from: current calculation ================================================== Input Data Extraction and Preparation ================================================== Data for Harmonic Potential Energy Surface ------------------------------------------ Definition of the model system: Active modes -------------------------------------------- The 3 Active Modes are: 1 2 3 Data for Anharmonic Potential Energy Surface -------------------------------------------- Data for Electric Dipole ------------------------ Property available. ================================================== Vibro-Rotational Analysis Based on Symmetry ================================================== Representation A1 ----------------- Z Translation 2 Vibrations with frequencies: 1146.70 508.27 Representation A2 ----------------- Y Rotation No Vibration Representation B1 ----------------- X Translation X Rotation No Vibration Representation B2 ----------------- Y Translation Z Rotation 1 Vibrations with frequencies: 1335.88 Input/Output information ------------------------ Normal modes will be PRINTED in DESCENDING order (imag. freq. first) and sorted by irreducible representation The connection between this new numbering (A) and the one used before (H) is reported in the present equivalency table: ----+------+------+------+ (H) | 1| 2| 3| (A) | 2| 1| 3| ----+------+------+------+ Normal modes will be READ in ASCENDING order (imag. freq. first) TIP: To use the same numbering as in the whole output, use the option "Print=NMOrder=AscNoIrrep" in the "ReadAnharm section" TIP: To use the same numbering for reading and printing, use the option "DataSrc=NMOrder=Print" in the "ReadAnharm section" Analysis of symmetry-allowed terms ---------------------------------- Possible Symmetry allowed Coriolis couplings: 18 2 Third derivatives : 10 6 Fourth derivatives: total 15 9 (ii|jj) 6 6 (ii|jk) 9 3 ================================================== Coriolis Couplings ================================================== Coriolis Couplings along the X axis ----------------------------------- 1 2 3 1 0.000000D+00 2 0.000000D+00 0.000000D+00 3 -0.328556D+00 -0.944484D+00 0.000000D+00 Coriolis Couplings along the Y axis ----------------------------------- 1 2 3 1 0.000000D+00 2 0.000000D+00 0.000000D+00 3 0.000000D+00 0.000000D+00 0.000000D+00 Coriolis Couplings along the Z axis ----------------------------------- 1 2 3 1 0.000000D+00 2 0.000000D+00 0.000000D+00 3 0.000000D+00 0.000000D+00 0.000000D+00 2 Coriolis couplings larger than .100D-02 along the X axis No Coriolis coupling larger than .100D-02 along the Y axis No Coriolis coupling larger than .100D-02 along the Z axis ================================================== Printing Energy derivatives and Coriolis Couplings ================================================== ........................................................ : Reference Energy (a.u.): -0.548693D+03 : : (cm-1): -0.250003D-02 : :......................................................: ........................................................ : CORIOLIS COUPLINGS : :......................................................: Ax I J Zeta(I,J) x 3 1 -0.32856 x 3 2 -0.94448 Num. of Coriolis couplings larger than 0.100D-02: 2 over 18 ........................................................ : QUADRATIC FORCE CONSTANTS IN NORMAL MODES : : : : FI = Frequency [cm-1] : : k = Force Const.[ attoJ * amu(-1) * ang(-2) ] : : K = Force Const.[ Hartrees * amu(-1) * bohr(-2) ] : :......................................................: I J FI(I,J) k(I,J) K(I,J) 1 1 1146.70263 0.77473 0.04976 2 2 508.26646 0.15221 0.00978 3 3 1335.88166 1.05144 0.06753 Num. of 2nd derivatives larger than 0.371D-04: 3 over 6 ........................................................ : CUBIC FORCE CONSTANTS IN NORMAL MODES : : : : FI = Reduced values [cm-1] (default input) : : k = Cubic Force Const.[AttoJ*amu(-3/2)*Ang(-3)] : : K = Cubic Force Const.[Hartree*amu(-3/2)*Bohr(-3)] : :......................................................: I J K FI(I,J,K) k(I,J,K) K(I,J,K) 1 1 1 -246.03007 -0.96940 -0.03295 2 1 1 38.53373 0.10108 0.00344 2 2 1 21.92977 0.03830 0.00130 2 2 2 36.61667 0.04257 0.00145 3 3 1 -305.65962 -1.40303 -0.04769 3 3 2 -3.63559 -0.01111 -0.00038 Num. of 3rd derivatives larger than 0.371D-04: 6 over 10 ........................................................ : : : QUARTIC FORCE CONSTANTS IN NORMAL MODES : : : : FI = Reduced values [cm-1] (default input) : : k = Quartic Force Const.[AttoJ*amu(-2)*Ang(-4)] : : K = Quartic Force Const.[Hartree*amu(-2)*Bohr(-4)] : :......................................................: I J K L FI(I,J,K,L) k(I,J,K,L) K(I,J,K,L) 1 1 1 1 44.50838 1.02274 0.01840 2 1 1 1 -16.38625 -0.25068 -0.00451 2 2 1 1 -14.17060 -0.14433 -0.00260 2 2 2 1 -3.25084 -0.02204 -0.00040 2 2 2 2 4.56579 0.02061 0.00037 3 3 1 1 61.76053 1.65331 0.02974 3 3 2 1 -1.90122 -0.03388 -0.00061 3 3 2 2 -24.45364 -0.29015 -0.00522 3 3 3 3 70.20930 2.18955 0.03938 Num. of 4th derivatives larger than 0.371D-04: 9 over 15 ================================================== Input for POLYMODE ================================================== ***************** cut here for POLYMODE input ***************** 3, 1, 3, 6, 9, 0, 2, 5, 0 SCF-CI Input generated by DiNa 1, 1, 0.268154D-05 / 2, 2, 0.136491D-04 / 3, 3, 0.185241D-04 / 1, 1, 1, 0.309887D-08 / 1, 1, 2, 0.836296D-08 / 1, 2, 2, 0.220723D-07 / 2, 2, 2, -.705590D-07 / 1, 3, 3, -.242604D-08 / 2, 3, 3, -.306366D-06 / 1, 1, 1, 1, 0.464873D-11 / 1, 1, 2, 2, -.195307D-09 / 1, 2, 2, 2, -.226150D-09 / 2, 2, 2, 2, 0.230664D-09 / 1, 1, 3, 3, -.392636D-09 / 1, 2, 3, 3, -.917039D-10 / 2, 2, 3, 3, 0.223726D-08 / 3, 3, 3, 3, 0.493817D-09 / 0.379566D+06,0.560949D+05,0.323471D+06 / 3, 4, 1, 0.944484D+00 / 3, 4, 2, 0.328556D+00 / ***************** cut here for POLYMODE input ***************** ================================================== Inertia Moments Derivatives w.r.t. Normal Modes ================================================== Units: amu^1/2.Ang Ixx Ixy Iyy Ixz Iyz Izz Q( 1) 14.42412 0.00000 3.91242 -0.00000 -0.00000 10.51170 Q( 2) -5.01770 -0.00000 4.37741 -0.00000 -0.00000 -9.39511 Q( 3) 0.00000 0.00000 0.00000 -0.00000 5.41984 0.00000 ================================================== Vibro-rotational Alpha Matrix ================================================== Vibro-Rot alpha Matrix (in cm^-1) --------------------------------- A(y) B(z) C(x) Q( 1) -0.00226 0.00161 0.00136 Q( 2) -0.03579 -0.00013 0.00050 Q( 3) 0.01867 0.00114 0.00101 Vibro-Rot alpha Matrix (in MHz) ------------------------------- A(y) B(z) C(x) Q( 1) -67.64816 48.31344 40.78186 Q( 2) -1072.97746 -3.77556 14.96216 Q( 3) 559.81029 34.18990 30.25652 ================================================== Quartic Centrifugal Distortion Constants ================================================== NOTE: Values in Cartesian coords. refer to the structure in Eckart orientation. Quartic Centrifugal Distortion Constants Tau Prime -------------------------------------------------- cm^-1 MHz TauP aaaa -0.2982296169D-03 -0.8940698990D+01 TauP bbaa 0.9928617578D-05 0.2976524668D+00 TauP bbbb -0.1337999064D-05 -0.4011220283D-01 TauP ccaa 0.3195984378D-05 0.9581320124D-01 TauP ccbb -0.6797486997D-06 -0.2037835335D-01 TauP cccc -0.4238757886D-06 -0.1270747645D-01 Asymmetric Top Reduction ------------------------ Asymmetry parameter | Reference formula Kappa : -0.9398541862 | [2B-A-C]/[A-C] Delta : 0.0300729069 | [B-C]/[A-C] Sigma : 65.5022776283 | [2A'-B'-C']/[B'-C'] (A,B,C) : equilibrium rotational constants (A',B',C'): effective rotational constants Constants in the Asymmetrically reduced Hamiltonian --------------------------------------------------- cm^-1 MHz DELTA J : 0.2202343566D-06 0.6602459911D-02 DELTA K : 0.7810908625D-04 0.2341651496D+01 DELTA JK : -0.3771916384D-05 -0.1130792084D+00 delta J : 0.5713270474D-07 0.1712795399D-02 delta K : 0.7485781253D-06 0.2244180762D-01 Effective Rotational Constants (Include Terms due to Quartic Centrifugal Distortion Constants) --------------------------------------------------------------- Be in cm^-1 B(A) in cm^-1 B(A) in MHz a 1.956280875 1.956280774 58647.82219 b 0.339249264 0.339252609 10170.53735 c 0.289112670 0.289109425 8667.28253 Nielsen Centrifugal Distortion Constants ---------------------------------------- cm^-1 MHz DJ 0.2076600612D-06 0.6225492018D-02 DJK -0.3696470611D-05 -0.1108174010D+00 DK 0.7804621478D-04 0.2339766657D+01 dJ 0.5713270474D-07 0.1712795399D-02 R5 0.4493559274D-06 0.1347135180D-01 R6 -0.6287147713D-08 -0.1884839467D-03 Constants in the Symmetrically Reduced Hamiltonian -------------------------------------------------- cm^-1 MHz D J : 0.2145202185D-06 0.6431154359D-02 D JK : -0.3737631555D-05 -0.1120513751D+00 D K : 0.7808051556D-04 0.2340794968D+01 d 1 : -0.5713270474D-07 -0.1712795399D-02 d 2 : -0.2857069069D-08 -0.8565277587D-04 Effective Rotational Constants (Include Terms due to Quartic Centrifugal Distortion Constants) --------------------------------------------------------------- Be in cm^-1 B(S) in cm^-1 B(S) in MHz a 1.956280875 1.956280803 58647.82305 b 0.339249264 0.339251100 10170.49212 c 0.289112670 0.289110911 8667.32707 Wilson Centrifugal Distortion Constants --------------------------------------- cm^-1 MHz DJ 0.3344997661D-06 0.1002805071D-01 DJK -0.5633308321D-05 -0.1688823348D+00 DK 0.7985621278D-04 0.2394029032D+01 Nielsen Centrifugal Distortion Constants ---------------------------------------- cm^-1 MHz DJ 0.2076600612D-06 0.6225492018D-02 DJK -0.3696470611D-05 -0.1108174010D+00 DK 0.7804621478D-04 0.2339766657D+01 dJ 0.5713270474D-07 0.1712795399D-02 R5 0.4493559274D-06 0.1347135180D-01 R6 -0.6287147713D-08 -0.1884839467D-03 Rotational Constants (in cm^-1) ------------------------------- equilibrium (e), ground vibr.state (00), and 00 + centr. dist.(0) Ae= 1.9562809 A00= 1.9659678 A0= 1.9659678 Be= 0.3392493 B00= 0.3379362 B0= 0.3379381 Ce= 0.2891127 C00= 0.2876783 C0= 0.2876766 Rotational Constants (in MHz) ----------------------------- equilibrium (e), ground vibr.state (00), and 00 + centr. dist.(0) Ae= 58647.825 A00= 58938.233 A0= 58938.231 Be= 10170.437 B00= 10131.073 B0= 10131.128 Ce= 8667.380 C00= 8624.380 C0= 8624.327 ================================================== Sextic Centrifugal Distortion Constants ================================================== Sextic Distortion Constants --------------------------- in cm-1 in Hz Phi aaa 0.9748221901D-08 0.2922443405D+03 Phi aab -0.3715789987D-09 -0.1113965814D+02 Phi aac -0.1888545471D-09 -0.5661716887D+01 Phi abb -0.2215496196D-11 -0.6641890504D-01 Phi abc -0.2864550327D-10 -0.8587705837D+00 Phi acc 0.1146580590D-11 0.3437362134D-01 Phi bbb 0.7814170668D-12 0.2342629432D-01 Phi bbc 0.2914841346D-12 0.8738474517D-02 Phi bcc 0.7917682821D-13 0.2373661595D-02 Phi ccc 0.1488396374D-13 0.4462100074D-03 Asymmetric Top Reduction ------------------------ Asymmetry parameter | Reference formula Kappa : -0.9398541862 | [2B-A-C]/[A-C] Delta : 0.0300729069 | [B-C]/[A-C] Sigma : 65.5022776283 | [2A'-B'-C']/[B'-C'] (A,B,C) : equilibrium rotational constants (A',B',C'): effective rotational constants Constants in the A reduced Hamiltonian -------------------------------------- in cm^-1 in Hz Phi J : 0.3981505153D-12 0.1193625216D-01 Phi K : 0.1032089302D-07 0.3094125889D+03 Phi JK : -0.6825141879D-12 -0.2046126060D-01 Phi KJ : -0.5723867594D-09 -0.1715972335D+02 phi j : 0.1916332758D-12 0.5745021078D-02 phi k : 0.4606395406D-09 0.1380962601D+02 phi jk : 0.1408376758D-12 0.4222207302D-02 rho : 0.3430078645D-08 mu : 0.2147056616D-12 nu : 0.3653575756D-14 lambda : -0.6211768009D-13 Constants in the S reduced Hamiltonian -------------------------------------- in cm^-1 in Hz H J : 0.3572943725D-12 0.1071141582D-01 H K : 0.1029889427D-07 0.3087530827D+03 H JK : -0.9865415666D-11 -0.2957577212D+00 H KJ : -0.5411642457D-09 -0.1622369594D+02 h 1 : 0.1826372236D-12 0.5475326218D-02 h 2 : 0.2042807139D-13 0.6124181735D-03 h 3 : 0.8996052167D-14 0.2696948591D-03 ================================================== Average Coordinates and Mean Square Amplitudes ================================================== NOTE: Temperature is given in K between parentheses For Cartesian and internal coords., units are given between parentheses next to each label Mean Square Amplitudes of Normal Coordinates (in amu.bohr^2) ----------------------------------------------------------- Mode (0) (298.15) (298.15) class. 1 0.052498 0.052915 0.749072 2 0.118441 0.140746 3.812786 3 0.045064 0.045207 0.551937 Average Normal Coordinates (in amu^1/2.bohr) -------------------------------------------- Mode (0) (298.15) 1 0.037424 0.037339 2 -0.017120 -0.018842 3 0.000000 0.000000 Mean Square Amplitudes of Cartesian Coordinates ----------------------------------------------- Label <(S-Se)^2>^1/2 (0) <(S-Se)^2>^1/2 (298.15) X(1) (Angs) 0.000000 0.000000 Y(1) (Angs) 0.012970 0.012991 Z(1) (Angs) 0.019762 0.021111 X(2) (Angs) 0.000000 0.000000 Y(2) (Angs) 0.029731 0.031196 Z(2) (Angs) 0.021176 0.022443 X(3) (Angs) 0.000000 0.000000 Y(3) (Angs) 0.029731 0.031196 Z(3) (Angs) 0.021176 0.022443 Average Cartesian Coordinates ----------------------------- Label Se = Sz (0) = Sz (298.15) X(1) (Angs) 0.000000 0.000000 0.000000 Y(1) (Angs) 0.000000 0.000000 0.000000 Z(1) (Angs) 0.367149 0.367955 0.367866 X(2) (Angs) -0.000000 -0.000000 -0.000000 Y(2) (Angs) 1.246329 1.250007 1.250109 Z(2) (Angs) -0.366945 -0.367751 -0.367662 X(3) (Angs) 0.000000 0.000000 0.000000 Y(3) (Angs) -1.246329 -1.250007 -1.250109 Z(3) (Angs) -0.366945 -0.367751 -0.367662 Internal coordinates for the Equilibrium structure (Se) Interatomic distances: 1 2 3 1 S 0.000000 2 O 1.446455 0.000000 3 O 1.446455 2.492659 0.000000 Interatomic angles: O2-S1-O3=119.0034 Internal coordinates for the vibrationally average structure at 0K (Sz) Interatomic distances: 1 2 3 1 S 0.000000 2 O 1.450442 0.000000 3 O 1.450442 2.500015 0.000000 Interatomic angles: O2-S1-O3=119.0412 Internal coordinates for the vibr. average structure at 298.15K (Sa) Interatomic distances: 1 2 3 1 S 0.000000 2 O 1.450439 0.000000 3 O 1.450439 2.500218 0.000000 Interatomic angles: O2-S1-O3=119.0573 ================================================== Vibrational Average of Electric-Field Properties ================================================== Electric dipole --------------- ------------------------------------------------------------------------ Property at reference geometry, Unit: Debye ------------------------------------------------------------------------ X= 0.0000 Y= 0.0000 Z= 1.7595 ------------------------------------------------------------------------ Temperature: 0K, Unit: Debye ------------------------------------------------------------------------ X= 0.0000 Y= 0.0000 Z= 1.7690 ------------------------------------------------------------------------ Temperature: 298K, Unit: Debye ------------------------------------------------------------------------ X= 0.0000 Y= -0.0001 Z= 1.7695 ================================================== Resonance Analysis ================================================== Thresholds ---------- 1-2 Fermi resonances: - Maximum Frequency difference (cm^-1) : 200.000 - Minimum Difference PT2 vs Variational (cm^-1) : 1.000 2-2 Darling-Dennison resonances: - Maximum Frequency difference (cm^-1) : 100.000 - Minimum value of off-diagonal term (cm^-1) : 10.000 1-1 Darling-Dennison resonances: - Maximum Frequency difference (cm^-1) : 100.000 - Minimum value of off-diagonal term (cm^-1) : 10.000 Fermi resonances ---------------- No Fermi resonance found Darling-Dennison resonances --------------------------- No 2-2 Darling-Dennison resonance found No 1-1 Darling-Dennison resonance found ================================================== Anharmonic X Matrix ================================================== PT2 model: Deperturbed VPT2 (DVPT2) Ref.: V. Barone, J. Chem. Phys. 122, 1, 014108 (2005) Coriolis contributions to X Matrix (in cm^-1) --------------------------------------------- 1 2 3 1 0.000000D+00 2 0.000000D+00 0.000000D+00 3 0.631482D-01 0.775974D+00 0.000000D+00 3rd Deriv. contributions to X Matrix (in cm^-1) ----------------------------------------------- 1 2 3 1 -0.585437D+01 2 0.746072D+00 -0.449611D+00 3 -0.270424D+02 0.152557D+01 -0.903776D+01 4th Deriv. contributions to X Matrix (in cm^-1) ----------------------------------------------- 1 2 3 1 0.278177D+01 2 -0.354265D+01 0.285362D+00 3 0.154401D+02 -0.611341D+01 0.438808D+01 Total Anharmonic X Matrix (in cm^-1) ------------------------------------ 1 2 3 1 -0.307260D+01 2 -0.279658D+01 -0.164249D+00 3 -0.115391D+02 -0.381187D+01 -0.464968D+01 ================================================== Anharmonic Zero Point Energy ================================================== Anharmonic X0 Term ------------------ U term : cm-1 = -0.64616 ; Kcal/mol = -0.002 ; KJ/mol = -0.008 Coriolis : cm-1 = -0.14456 ; Kcal/mol = -0.000 ; KJ/mol = -0.002 Anharmonic : cm-1 = 1.96792 ; Kcal/mol = 0.006 ; KJ/mol = 0.024 Total X0 : cm-1 = 1.17721 ; Kcal/mol = 0.003 ; KJ/mol = 0.014 Anharmonic Zero Point Energy ---------------------------- Harmonic : cm-1 = 1495.42538 ; Kcal/mol = 4.276 ; KJ/mol = 17.889 Anharmonic Pot.: cm-1 = -4.75037 ; Kcal/mol = -0.014 ; KJ/mol = -0.057 Watson+Coriolis: cm-1 = -0.58094 ; Kcal/mol = -0.002 ; KJ/mol = -0.007 Total Anharm : cm-1 = 1490.09407 ; Kcal/mol = 4.260 ; KJ/mol = 17.825 ================================================== Vibrational Energies at Anharmonic Level ================================================== Units: Vibrational energies and rotational constants in cm^-1. NOTE: Transition energies are given with respect to the ground state. Reference Data -------------- E(harm) E(anharm) Aa(y) Ba(z) Ca(x) Equilibrium Geometry 1.956281 0.339253 0.289109 Ground State 1495.425 1490.094 1.965968 0.337940 0.287675 Fundamental Bands ----------------- Mode(n) Status E(harm) E(anharm) Aa(y) Ba(z) Ca(x) 1(1) active 1146.703 1133.390 1.968224 0.336328 0.286315 2(1) active 508.266 504.634 2.001758 0.338066 0.287176 3(1) active 1335.882 1318.907 1.947294 0.336799 0.286666 Overtones --------- Mode(n) E(harm) E(anharm) Aa(y) Ba(z) Ca(x) 1(2) 2293.405 2260.634 1.970481 0.334716 0.284954 2(2) 1016.533 1008.939 2.037549 0.338191 0.286677 3(2) 2671.763 2628.514 1.928621 0.335659 0.285657 Combination Bands ----------------- Mode(n) Mode(n) E(harm) E(anharm) Aa(y) Ba(z) Ca(x) 2(1) 1(1) 1654.969 1635.227 2.004015 0.336454 0.285816 3(1) 1(1) 2482.584 2440.757 1.949551 0.335188 0.285306 3(1) 2(1) 1844.148 1819.729 1.983085 0.336925 0.286167 ================================================== Thermodynamic properties and Partition Functions ================================================== ZPE(harm) = 0.17889D+02 kJ/mol ZPE(anh)= 0.17825D+02 kJ/mol Input values of T(K) and P(atm): 298.15 1.00 Harmonic value SPT anharmonic value Qvib 0.80803D-03 0.83080D-03 QZvib 0.11002D+01 0.11025D+01 Energy 0.25978D+02 0.25926D+02 kJ/mol Enthalpy 0.28457D+02 0.28405D+02 kJ/mol Entropy 0.24844D+03 0.24850D+03 J/(mol K) Sp.Heat(V) 0.31661D+02 0.31769D+02 J/(mol K) Sp.Heat(P) 0.39975D+02 0.40084D+02 J/(mol K) T = 298.15 K; P = 1.00 atm Harmonic value SPT anharmonic value Qvib 0.80803D-03 0.83080D-03 QZvib 0.11002D+01 0.11025D+01 Energy 0.25978D+02 0.25926D+02 kJ/mol Enthalpy 0.28457D+02 0.28405D+02 kJ/mol Entropy 0.24844D+03 0.24850D+03 J/(mol K) Sp.Heat(V) 0.31661D+02 0.31769D+02 J/(mol K) Sp.Heat(P) 0.39975D+02 0.40084D+02 J/(mol K) T = 500.00 K; P = 1.00 atm Harmonic value SPT anharmonic value Qvib 0.18677D-01 0.19076D-01 QZvib 0.13809D+01 0.13889D+01 Energy 0.33069D+02 0.33045D+02 kJ/mol Enthalpy 0.37226D+02 0.37203D+02 kJ/mol Entropy 0.27075D+03 0.27088D+03 J/(mol K) Sp.Heat(V) 0.38269D+02 0.38422D+02 J/(mol K) Sp.Heat(P) 0.46583D+02 0.46736D+02 J/(mol K) T = 1000.00 K; P = 1.00 atm Harmonic value SPT anharmonic value Qvib 0.32508D+00 0.33211D+00 QZvib 0.27952D+01 0.28338D+01 Energy 0.54474D+02 0.54511D+02 kJ/mol Enthalpy 0.62789D+02 0.62825D+02 kJ/mol Entropy 0.30589D+03 0.30611D+03 J/(mol K) Sp.Heat(V) 0.45723D+02 0.45807D+02 J/(mol K) Sp.Heat(P) 0.54038D+02 0.54122D+02 J/(mol K) T = 1500.00 K; P = 1.00 atm Harmonic value SPT anharmonic value Qvib 0.12814D+01 0.13119D+01 QZvib 0.53783D+01 0.54779D+01 Energy 0.77970D+02 0.78037D+02 kJ/mol Enthalpy 0.90442D+02 0.90509D+02 kJ/mol Entropy 0.32829D+03 0.32853D+03 J/(mol K) Sp.Heat(V) 0.47884D+02 0.47928D+02 J/(mol K) Sp.Heat(P) 0.56199D+02 0.56243D+02 J/(mol K) T = 2000.00 K; P = 1.00 atm Harmonic value SPT anharmonic value Qvib 0.32103D+01 0.32915D+01 QZvib 0.94138D+01 0.96147D+01 Energy 0.10215D+03 0.10224D+03 kJ/mol Enthalpy 0.11878D+03 0.11886D+03 kJ/mol Entropy 0.34459D+03 0.34484D+03 J/(mol K) Sp.Heat(V) 0.48727D+02 0.48754D+02 J/(mol K) Sp.Heat(P) 0.57042D+02 0.57068D+02 J/(mol K) ================================================== Anharmonic Transition Moments ================================================== Electric dipole : Fundamental Bands ------------------------------------------------------------------------ Mode(n) X Y Z 1(1) 0.991877D-16 -0.161802D-04 0.420425D-01 2(1) 0.677264D-16 -0.215777D-04 0.615337D-01 3(1) -0.428258D-15 -0.101347D+00 -0.156938D-04 Electric dipole : Overtones ------------------------------------------------------------------------ Mode(n) X Y Z 1(2) 0.312127D-15 0.515495D-12 -0.279229D-02 2(2) -0.139794D-15 -0.204955D-12 -0.526040D-03 3(2) 0.955534D-15 0.623437D-13 -0.690231D-03 Electric dipole : Combination Bands ------------------------------------------------------------------------ Mode(n) Mode(n) X Y Z 2(1) 1(1) 0.229463D-15 0.410483D-12 0.677618D-04 3(1) 1(1) -0.186101D-14 0.903894D-02 -0.376144D-12 3(1) 2(1) -0.913652D-15 0.119551D-02 -0.624079D-12 ================================================== Anharmonic Infrared Spectroscopy ================================================== Units: Transition energies (E) in cm^-1 Integrated intensity (I) in km.mol^-1 Fundamental Bands ----------------- Mode(n) E(harm) E(anharm) I(harm) I(anharm) 1(1) 1146.703 1133.390 33.36911694 32.44241476 2(1) 508.266 504.634 31.39063430 30.94274701 3(1) 1335.882 1318.907 224.38867558 219.37576888 Overtones --------- Mode(n) E(harm) E(anharm) I(anharm) 1(2) 2293.405 2260.634 0.28543577 2(2) 1016.533 1008.939 0.00452126 3(2) 2671.763 2628.514 0.02027947 Combination Bands ----------------- Mode(n) Mode(n) E(harm) E(anharm) I(anharm) 2(1) 1(1) 1654.969 1635.227 0.00012159 3(1) 1(1) 2482.584 2440.757 3.22936330 3(1) 2(1) 1844.148 1819.729 0.04211829 Units: Transition energies (E) in cm^-1 Dipole strengths (DS) in 10^-40 esu^2.cm^2 Fundamental Bands ----------------- Mode(n) E(harm) E(anharm) DS(harm) DS(anharm) 1(1) 1146.703 1133.390 116.09173654 114.19349170 2(1) 508.266 504.634 246.38600713 244.61888549 3(1) 1335.882 1318.907 670.10113292 663.56267446 Overtones --------- Mode(n) E(harm) E(anharm) DS(anharm) 1(2) 2293.405 2260.634 0.50371577 2(2) 1016.533 1008.939 0.01787729 3(2) 2671.763 2628.514 0.03077894 Combination Bands ----------------- Mode(n) Mode(n) E(harm) E(anharm) DS(anharm) 2(1) 1(1) 1654.969 1635.227 0.00029664 3(1) 1(1) 2482.584 2440.757 5.27836853 3(1) 2(1) 1844.148 1819.729 0.09233608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000098 RMS 0.000000081 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 0.62653 R2 0.00673 0.62653 A1 0.02550 0.02550 0.36907 ITU= 0 Eigenvalues --- 0.36423 0.61980 0.63809 Angle between quadratic step and forces= 90.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.97D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73340 -0.00000 0.00000 -0.00000 -0.00000 2.73340 R2 2.73340 -0.00000 0.00000 -0.00000 -0.00000 2.73340 A1 2.07700 -0.00000 0.00000 -0.00000 -0.00000 2.07700 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000000 0.000006 YES RMS Displacement 0.000000 0.000004 YES Predicted change in Energy=-1.542479D-14 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4465 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4465 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.0034 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.692249D+00 0.175952D+01 0.586913D+01 x -0.596626D+00 -0.151647D+01 -0.505841D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.351064D+00 -0.892317D+00 -0.297645D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.237721D+02 0.352266D+01 0.391949D+01 aniso 0.148103D+02 0.219466D+01 0.244189D+01 xx 0.241730D+02 0.358207D+01 0.398559D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.169592D+02 0.251310D+01 0.279620D+01 zx -0.541022D+01 -0.801712D+00 -0.892025D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.301841D+02 0.447282D+01 0.497668D+01 ---------------------------------------------------------------------- Dipole orientation: 16 0.00000000 0.00000000 0.00059221 8 -2.35522117 0.00000000 -1.38664536 8 2.35522118 -0.00000000 -1.38664536 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.692249D+00 0.175952D+01 0.586913D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.692249D+00 0.175952D+01 0.586913D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.237721D+02 0.352266D+01 0.391949D+01 aniso 0.148103D+02 0.219466D+01 0.244189D+01 xx 0.333675D+02 0.494456D+01 0.550156D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.169592D+02 0.251310D+01 0.279620D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.209895D+02 0.311033D+01 0.346071D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-13\Freq\RB3LYP\6-311+G(2d,p)\O2S1\ESSELMAN\22-Jul-2 025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G( 2d,p) Freq\\O2S C2v\\0,1\S,-0.0002700943,0.,-0.0001589295\O,0.00036241 82,0.,1.4462957878\O,1.2644795869,0.,-0.7020420348\\Version=ES64L-G16R evC.01\State=1-A1\HF=-548.6934614\RMSD=1.144e-09\RMSF=5.393e-08\ZeroPo int=0.0068137\Thermal=0.0098947\ETot=-548.6835667\HTot=-548.6826225\GT ot=-548.7108353\Dipole=-0.5966259,0.,-0.3510645\DipoleDeriv=1.2380852, 0.,-0.3569973,0.,0.4990187,0.,-0.3569973,0.,1.6347308,-0.4231131,0.,-0 .1025468,0.,-0.2495093,0.,0.2418545,0.,-1.0132949,-0.8149721,0.,0.4595 441,0.,-0.2495093,0.,0.1151428,0.,-0.6214359\Polar=24.1729976,0.,16.95 92248,-5.4102218,0.,30.1840809\Quadrupole=-0.2462297,1.970245,-1.72401 52,0.,1.3300676,0.\PG=C02V [C2(S1),SGV(O2)]\NImag=0\\0.56373076,0.,-0. 00004893,-0.20982334,0.,0.79685717,-0.06520276,0.,-0.03863267,0.049388 67,0.,0.00002446,0.,0.,-0.00002426,0.00773075,0.,-0.61509121,-0.009079 99,0.,0.62653248,-0.49852800,0.,0.24845601,0.01581409,0.,0.00134924,0. 48271391,0.,0.00002446,0.,0.,-0.00000020,0.,0.,-0.00002426,0.20209259, 0.,-0.18176597,0.04771266,0.,-0.01144128,-0.24980525,0.,0.19320724\\-0 .00000007,0.,-0.00000004,0.,0.,0.00000010,0.00000008,0.,-0.00000006\\0 .03053456,0.,0.02101047,0.04658151,0.,-0.02122032,0.00324398,0.,-0.041 93117,0.00620642,0.,-0.01050523,0.,0.,0.00134079,-0.02521747,0.,-0.007 90110,0.02605676,0.,0.02570396,-0.03377854,0.,-0.00465035,-0.00945040, 0.,-0.00083929,0.04322894,0.,-0.01050523,0.,0.,0.00916445,0.,0.,0.0013 4079,-0.02136404,0.,0.02912142,0.01587441,0.,-0.01780286,0.00548964,0. ,-0.01131856,-0.29098144,0.,0.09589984,0.20933216,0.,-0.52356212,-0.02 469005,0.,-0.00355211,0.03026873,0.,-0.04794992,0.,0.,0.04632643,-0.01 669893,0.,0.43196183,0.01781343,0.,-0.43492489,0.31567149,0.,-0.205780 05,-0.00557868,0.,-0.00111450,-0.31009281,0.,-0.04794992,0.,0.,0.00162 349,0.,0.,0.04632643,-0.19263323,0.,0.09160029,-0.01426132,0.,0.002963 05,0.20689455,0.,-0.09456334,0.43033255,0.,0.,-0.23906274,0.,-0.430332 55,-0.04329688,0.,0.00947526,0.04493473,0.,-0.05310802,0.,0.,0.0531080 2,0.00947526,0.,0.50931465,-0.01038513,0.,-0.51095250,-0.38703567,0.,0 .22958747,-0.00163785,0.,0.00090987,0.38867352,0.,0.05310802,0.,0.,0., 0.,0.,-0.05310802,0.22958747,0.,-0.07898210,0.00090987,0.,0.00163785,- 0.23049735,0.,0.07734426,-0.03390531,0.,0.00040734,0.02117745,0.,-0.05 743485,-0.00062386,0.,0.00210730,0.00542584,0.,-0.00020350,0.,0.,-0.00 018340,-0.00375611,0.,0.04629427,-0.00246774,0.,-0.03783452,0.03452941 ,0.,-0.02328481,-0.00480198,0.,0.00622384,-0.02972740,0.,-0.00020350,0 .,0.,0.00038690,0.,0.,-0.00018340,-0.01742140,0.,0.01114089,0.00036043 ,0.,-0.00845975,0.01706098,0.,-0.00268112,0.13426104,0.,-0.07764988,-0 .16714179,0.,0.31996569,0.03281572,0.,0.02595474,-0.03298623,0.,0.0388 2508,0.,0.,-0.03772328,0.03014072,0.,-0.25992908,-0.03039720,0.,0.2623 6898,-0.16707673,0.,0.14118700,0.00017052,0.,0.00025648,0.16690624,0., 0.03882508,0.,0.,-0.00110179,0.,0.,-0.03772329,0.13700102,0.,-0.060036 53,0.00444246,0.,-0.00243989,-0.14144347,0.,0.06247644,0.24117711,0.,- 0.10127635,-0.14634733,0.,0.40377788,0.05210826,0.,-0.02468287,-0.0516 4435,0.,0.05063828,0.,0.,-0.05132906,-0.02084640,0.,-0.37458579,0.0253 7330,0.,0.37215132,-0.29328538,0.,0.17103020,-0.00046390,0.,-0.0045269 0,0.29374930,0.,0.05063828,0.,0.,0.00069079,0.,0.,-0.05132907,0.167193 74,0.,-0.02919211,-0.00069044,0.,0.00243450,-0.16650329,0.,0.02675763\ \@ The archive entry for this job was punched. ... IT IS NO ONE DREAME THAT CAN PLEASE THESE ALL ... -- BEN JONSON Job cpu time: 0 days 0 hours 7 minutes 59.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 33.1 seconds. File lengths (MBytes): RWF= 47 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 16 at Tue Jul 22 12:13:42 2025.