Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385409/Gau-6085.inp" -scrdir="/scratch/webmo-1704971/385409/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 6086. 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 4-Jun-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=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=-5/1,2,3; 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; 1/18=20,19=15,26=3/3(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=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------- O2S sulfur dioxide C2v ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S O 1 B1 O 1 B2 2 A1 Variables: B1 1.4875 B2 1.4875 A1 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4875 estimate D2E/DX2 ! ! R2 R(1,3) 1.4875 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.487500 3 8 0 1.288213 0.000000 -0.743750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.487500 0.000000 3 O 1.487500 2.576426 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 0.371875 2 8 0 -0.000000 1.288213 -0.371875 3 8 0 -0.000000 -1.288213 -0.371875 --------------------------------------------------------------------- Rotational constants (GHZ): 57.1349568 9.5198491 8.1601943 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 104.2169309087 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= 2.08D-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) (A1) (B1) (A1) (B2) (B1) (A1) (B2) (B2) (B1) (A1) (A2) (A1) (B2) (A1) (A1) (A2) (B2) (A1) (B1) (B2) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (A2) (B1) (B2) (A1) (B2) (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) = -548.689868907 A.U. after 10 cycles NFock= 10 Conv=0.18D-08 -V/T= 2.0022 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (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) (B2) (A1) (B1) (B2) (B2) (A2) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (B2) (A2) (B1) (A1) (B2) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -89.04921 -19.19940 -19.19940 -8.11678 -6.07951 Alpha occ. eigenvalues -- -6.07895 -6.07411 -1.13829 -1.05329 -0.66256 Alpha occ. eigenvalues -- -0.50708 -0.49505 -0.49453 -0.38194 -0.36981 Alpha occ. eigenvalues -- -0.34763 Alpha virt. eigenvalues -- -0.15572 -0.01122 0.01471 0.01686 0.03998 Alpha virt. eigenvalues -- 0.07202 0.09224 0.16323 0.16740 0.17812 Alpha virt. eigenvalues -- 0.18915 0.19187 0.22614 0.25180 0.27437 Alpha virt. eigenvalues -- 0.29869 0.32759 0.33477 0.37156 0.39842 Alpha virt. eigenvalues -- 0.40945 0.60915 0.73456 0.79238 0.97880 Alpha virt. eigenvalues -- 1.00490 1.02364 1.03426 1.04600 1.08346 Alpha virt. eigenvalues -- 1.38544 1.40722 1.40978 1.42210 1.43637 Alpha virt. eigenvalues -- 1.44756 1.52587 1.56947 1.61190 1.74272 Alpha virt. eigenvalues -- 1.74538 1.80926 1.95487 2.00135 2.02845 Alpha virt. eigenvalues -- 2.04983 2.08604 2.20905 2.56729 2.66708 Alpha virt. eigenvalues -- 4.88119 4.88331 4.91295 4.93016 4.93551 Alpha virt. eigenvalues -- 5.12480 6.64345 6.65339 6.66975 6.68155 Alpha virt. eigenvalues -- 6.73694 6.81126 6.81198 6.98786 7.11412 Alpha virt. eigenvalues -- 7.22719 8.10171 17.11462 17.23480 17.43408 Alpha virt. eigenvalues -- 49.78534 49.79865 189.21209 Condensed to atoms (all electrons): 1 2 3 1 S 14.836024 0.190556 0.190556 2 O 0.190556 8.193829 0.007048 3 O 0.190556 0.007048 8.193829 Mulliken charges: 1 1 S 0.782864 2 O -0.391432 3 O -0.391432 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.782864 2 O -0.391432 3 O -0.391432 Electronic spatial extent (au): = 163.9791 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.8248 Tot= 1.8248 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.2666 YY= -27.4201 ZZ= -23.0811 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6560 YY= -3.4975 ZZ= 0.8415 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0516 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0849 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.6166 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -20.3825 YYYY= -141.0284 ZZZZ= -43.6423 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -25.5764 XXZZ= -10.3975 YYZZ= -29.7413 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 1.042169309087D+02 E-N=-1.510121097088D+03 KE= 5.474693804611D+02 Symmetry A1 KE= 3.938413718008D+02 Symmetry A2 KE= 4.581533547792D+00 Symmetry B1 KE= 3.925396061261D+01 Symmetry B2 KE= 1.097925144999D+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 0.032472005 0.000000000 0.018747721 2 8 0.003295584 -0.000000000 -0.043203560 3 8 -0.035767589 -0.000000000 0.024455840 ------------------------------------------------------------------- Cartesian Forces: Max 0.043203560 RMS 0.023946062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043203560 RMS 0.035678719 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.80970 R2 0.00000 0.80970 A1 0.00000 0.00000 0.25000 ITU= 0 Eigenvalues --- 0.25000 0.80970 0.80970 RFO step: Lambda=-4.91928473D-03 EMin= 2.50000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05894764 RMS(Int)= 0.00055670 Iteration 2 RMS(Cart)= 0.00050712 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.07D-14 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81097 -0.04320 0.00000 -0.05304 -0.05304 2.75793 R2 2.81097 -0.04320 0.00000 -0.05304 -0.05304 2.75793 A1 2.09440 -0.00926 0.00000 -0.03634 -0.03634 2.05806 Item Value Threshold Converged? Maximum Force 0.043204 0.000450 NO RMS Force 0.035679 0.000300 NO Maximum Displacement 0.064591 0.001800 NO RMS Displacement 0.058807 0.001200 NO Predicted change in Energy=-2.476726D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.005087 -0.000000 -0.002937 2 8 0 0.021430 -0.000000 1.456257 3 8 0 1.271870 0.000000 -0.709570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.459435 0.000000 3 O 1.459435 2.500882 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 0.376280 2 8 0 0.000000 1.250441 -0.376280 3 8 0 -0.000000 -1.250441 -0.376280 --------------------------------------------------------------------- Rotational constants (GHZ): 55.8049212 10.1036668 8.5547931 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 106.3653277124 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= 1.96D-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-1704971/385409/Gau-6086.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) (A1) (B1) (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) (B2) (A1) (B1) (B2) (B2) (A2) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (B2) (A2) (B1) (A1) (B2) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A1) 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. 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) = -548.693048884 A.U. after 9 cycles NFock= 9 Conv=0.30D-08 -V/T= 2.0019 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 0.015920691 0.000000000 0.009191815 2 8 -0.002323757 -0.000000000 -0.014358766 3 8 -0.013596934 -0.000000000 0.005166951 ------------------------------------------------------------------- Cartesian Forces: Max 0.015920691 RMS 0.009196049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014398616 RMS 0.012206500 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.18D-03 DEPred=-2.48D-03 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 8.33D-02 DXNew= 5.0454D-01 2.5003D-01 Trust test= 1.28D+00 RLast= 8.33D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.66277 R2 -0.14693 0.66277 A1 0.03982 0.03982 0.29523 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.28169 0.52939 0.80970 RFO step: Lambda=-5.51109535D-04 EMin= 2.81685658D-01 Quartic linear search produced a step of 0.32299. Iteration 1 RMS(Cart)= 0.02331661 RMS(Int)= 0.00030161 Iteration 2 RMS(Cart)= 0.00039277 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.57D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75793 -0.01440 -0.01713 -0.01071 -0.02784 2.73010 R2 2.75793 -0.01440 -0.01713 -0.01071 -0.02784 2.73010 A1 2.05806 0.00569 -0.01174 0.04124 0.02950 2.08756 Item Value Threshold Converged? Maximum Force 0.014399 0.000450 NO RMS Force 0.012206 0.000300 NO Maximum Displacement 0.028297 0.001800 NO RMS Displacement 0.023264 0.001200 NO Predicted change in Energy=-5.066357D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.009887 -0.000000 0.005708 2 8 0 0.014826 -0.000000 1.450404 3 8 0 1.263500 0.000000 -0.712362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.444704 0.000000 3 O 1.444704 2.497347 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 0.363313 2 8 0 -0.000000 1.248674 -0.363313 3 8 0 -0.000000 -1.248674 -0.363313 --------------------------------------------------------------------- Rotational constants (GHZ): 59.8597375 10.1322841 8.6655001 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 107.3309451427 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= 1.78D-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-1704971/385409/Gau-6086.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) (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) 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. 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) = -548.693435663 A.U. after 9 cycles NFock= 9 Conv=0.17D-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 -0.003645163 0.000000000 -0.002104536 2 8 0.001366941 -0.000000000 0.001841460 3 8 0.002278222 -0.000000000 0.000263075 ------------------------------------------------------------------- Cartesian Forces: Max 0.003645163 RMS 0.001771230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003714669 RMS 0.002621393 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -3.87D-04 DEPred=-5.07D-04 R= 7.63D-01 TightC=F SS= 1.41D+00 RLast= 4.92D-02 DXNew= 5.0454D-01 1.4759D-01 Trust test= 7.63D-01 RLast= 4.92D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.69491 R2 -0.11479 0.69491 A1 -0.00325 -0.00325 0.31258 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.31250 0.58020 0.80970 RFO step: Lambda=-1.67350589D-05 EMin= 3.12504608D-01 Quartic linear search produced a step of -0.17367. Iteration 1 RMS(Cart)= 0.00835230 RMS(Int)= 0.00003729 Iteration 2 RMS(Cart)= 0.00004290 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.95D-14 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73010 0.00185 0.00483 -0.00186 0.00298 2.73307 R2 2.73010 0.00185 0.00483 -0.00186 0.00298 2.73307 A1 2.08756 -0.00371 -0.00512 -0.00642 -0.01154 2.07601 Item Value Threshold Converged? Maximum Force 0.003715 0.000450 NO RMS Force 0.002621 0.000300 NO Maximum Displacement 0.008723 0.001800 NO RMS Displacement 0.008377 0.001200 NO Predicted change in Energy=-2.768104D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.005271 -0.000000 0.003043 2 8 0 0.018563 -0.000000 1.449261 3 8 0 1.264379 0.000000 -0.708555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.446279 0.000000 3 O 1.446279 2.491631 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 0.367310 2 8 0 -0.000000 1.245816 -0.367310 3 8 0 -0.000000 -1.245816 -0.367310 --------------------------------------------------------------------- Rotational constants (GHZ): 58.5639270 10.1788254 8.6716340 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 107.2599416263 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-1704971/385409/Gau-6086.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) = -548.693461111 A.U. after 8 cycles NFock= 8 Conv=0.30D-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 0.000001050 0.000000000 0.000000607 2 8 -0.000137410 -0.000000000 0.000236787 3 8 0.000136359 -0.000000000 -0.000237394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000237394 RMS 0.000129057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000381482 RMS 0.000292382 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.54D-05 DEPred=-2.77D-05 R= 9.19D-01 TightC=F SS= 1.41D+00 RLast= 1.23D-02 DXNew= 5.0454D-01 3.6861D-02 Trust test= 9.19D-01 RLast= 1.23D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.69783 R2 -0.11187 0.69783 A1 0.01155 0.01155 0.36081 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.35963 0.58714 0.80970 RFO step: Lambda=-4.15220140D-07 EMin= 3.59626064D-01 Quartic linear search produced a step of -0.05271. Iteration 1 RMS(Cart)= 0.00097958 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.59D-15 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73307 0.00024 -0.00016 0.00054 0.00038 2.73345 R2 2.73307 0.00024 -0.00016 0.00054 0.00038 2.73345 A1 2.07601 0.00038 0.00061 0.00042 0.00103 2.07705 Item Value Threshold Converged? Maximum Force 0.000381 0.000450 YES RMS Force 0.000292 0.000300 YES Maximum Displacement 0.001075 0.001800 YES RMS Displacement 0.000980 0.001200 YES Predicted change in Energy=-2.868725D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4463 -DE/DX = 0.0002 ! ! R2 R(1,3) 1.4463 -DE/DX = 0.0002 ! ! A1 A(2,1,3) 118.9468 -DE/DX = 0.0004 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.005271 -0.000000 0.003043 2 8 0 0.018563 -0.000000 1.449261 3 8 0 1.264379 0.000000 -0.708555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.446279 0.000000 3 O 1.446279 2.491631 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 0.367310 2 8 0 -0.000000 1.245816 -0.367310 3 8 0 -0.000000 -1.245816 -0.367310 --------------------------------------------------------------------- Rotational constants (GHZ): 58.5639270 10.1788254 8.6716340 ********************************************************************** 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 -- -89.04116 -19.19349 -19.19348 -8.11051 -6.07331 Alpha occ. eigenvalues -- -6.07263 -6.06755 -1.15927 -1.06696 -0.65221 Alpha occ. eigenvalues -- -0.50860 -0.50535 -0.50375 -0.38746 -0.37244 Alpha occ. eigenvalues -- -0.34754 Alpha virt. eigenvalues -- -0.14341 -0.00258 0.01888 0.02182 0.03991 Alpha virt. eigenvalues -- 0.08242 0.09855 0.16480 0.16897 0.17874 Alpha virt. eigenvalues -- 0.19016 0.19765 0.22583 0.25350 0.27358 Alpha virt. eigenvalues -- 0.30287 0.32976 0.34355 0.37923 0.41348 Alpha virt. eigenvalues -- 0.42276 0.63993 0.76231 0.79536 0.96543 Alpha virt. eigenvalues -- 1.00421 1.02697 1.03622 1.04476 1.10170 Alpha virt. eigenvalues -- 1.39617 1.40407 1.40516 1.41883 1.43172 Alpha virt. eigenvalues -- 1.45454 1.53837 1.58576 1.62951 1.76612 Alpha virt. eigenvalues -- 1.76732 1.81672 1.97537 1.99289 2.04447 Alpha virt. eigenvalues -- 2.05384 2.08268 2.22318 2.59273 2.72598 Alpha virt. eigenvalues -- 4.88511 4.88565 4.91159 4.94275 4.97442 Alpha virt. eigenvalues -- 5.18307 6.64780 6.65485 6.67147 6.68952 Alpha virt. eigenvalues -- 6.75882 6.82356 6.83066 7.01148 7.13741 Alpha virt. eigenvalues -- 7.24214 8.14089 17.12058 17.26569 17.48097 Alpha virt. eigenvalues -- 49.79364 49.80267 189.27885 Condensed to atoms (all electrons): 1 2 3 1 S 14.832140 0.179731 0.179731 2 O 0.179731 8.213709 0.010758 3 O 0.179731 0.010758 8.213709 Mulliken charges: 1 1 S 0.808397 2 O -0.404198 3 O -0.404198 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.808397 2 O -0.404198 3 O -0.404198 Electronic spatial extent (au): = 157.0610 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.7619 Tot= 1.7619 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.0961 YY= -27.1172 ZZ= -23.0246 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6498 YY= -3.3712 ZZ= 0.7214 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.3294 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0441 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.5886 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -20.0723 YYYY= -132.9371 ZZZZ= -43.2335 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -24.2114 XXZZ= -10.2718 YYZZ= -28.2830 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 1.072599416263D+02 E-N=-1.516412744397D+03 KE= 5.477177886944D+02 Symmetry A1 KE= 3.938884454652D+02 Symmetry A2 KE= 4.590364318127D+00 Symmetry B1 KE= 3.927819385338D+01 Symmetry B2 KE= 1.099607850576D+02 B after Tr= -0.002490 0.000000 -0.001438 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=1.44627921 B2=1.44627921 A1=118.94684556 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\O2S1\ESSELMAN\04-Jun-20 26\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\O2S sulfur dioxide C2v\\0,1\S,0 .0052711228,0.,0.0030432841\O,0.0185629738,0.,1.449261418\O,1.26437869 16,0.,-0.7085547021\\Version=ES64L-G16RevC.01\State=1-A1\HF=-548.69346 11\RMSD=3.049e-09\RMSF=1.291e-04\Dipole=-0.6003026,0.,-0.3465849\Quadr upole=-0.2243509,1.9700864,-1.7457355,0.,1.3175577,0.\PG=C02V [C2(S1), SGV(O2)]\\@ The archive entry for this job was punched. FESTINA LENTE! - IMPERATOR AUGUSTUS Job cpu time: 0 days 0 hours 1 minutes 28.9 seconds. Elapsed time: 0 days 0 hours 0 minutes 6.9 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Jun 4 15:34:35 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 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=-5,116=1,140=1/1,2,3; 4/5=101/1; 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=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/385409/Gau-6086.chk" ---------------------- O2S sulfur dioxide C2v ---------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,0.0052711228,0.,0.0030432841 O,0,0.0185629738,0.,1.449261418 O,0,1.2643786916,0.,-0.7085547021 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4463 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4463 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.9468 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-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 0.005271 -0.000000 0.003043 2 8 0 0.018563 -0.000000 1.449261 3 8 0 1.264379 0.000000 -0.708555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.446279 0.000000 3 O 1.446279 2.491631 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 0.367310 2 8 0 -0.000000 1.245816 -0.367310 3 8 0 -0.000000 -1.245816 -0.367310 --------------------------------------------------------------------- Rotational constants (GHZ): 58.5639270 10.1788254 8.6716340 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 107.2599416263 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-1704971/385409/Gau-6086.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) = -548.693461111 A.U. after 1 cycles NFock= 1 Conv=0.92D-09 -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 0.10982811D+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=22673239. 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 5.59D+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= 2.51D+01 1.62D+00. 9 vectors produced by pass 2 Test12= 1.30D-14 1.11D-08 XBig12= 3.44D-01 1.78D-01. 9 vectors produced by pass 3 Test12= 1.30D-14 1.11D-08 XBig12= 9.40D-03 3.24D-02. 9 vectors produced by pass 4 Test12= 1.30D-14 1.11D-08 XBig12= 8.84D-05 4.37D-03. 9 vectors produced by pass 5 Test12= 1.30D-14 1.11D-08 XBig12= 9.30D-07 2.62D-04. 8 vectors produced by pass 6 Test12= 1.30D-14 1.11D-08 XBig12= 4.81D-09 1.33D-05. 2 vectors produced by pass 7 Test12= 1.30D-14 1.11D-08 XBig12= 7.33D-12 8.18D-07. 1 vectors produced by pass 8 Test12= 1.30D-14 1.11D-08 XBig12= 1.22D-14 2.87D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-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. ********************************************************************** 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 -- -89.04116 -19.19349 -19.19348 -8.11051 -6.07331 Alpha occ. eigenvalues -- -6.07263 -6.06755 -1.15927 -1.06696 -0.65221 Alpha occ. eigenvalues -- -0.50860 -0.50535 -0.50375 -0.38746 -0.37244 Alpha occ. eigenvalues -- -0.34754 Alpha virt. eigenvalues -- -0.14341 -0.00258 0.01888 0.02182 0.03991 Alpha virt. eigenvalues -- 0.08242 0.09855 0.16480 0.16897 0.17874 Alpha virt. eigenvalues -- 0.19016 0.19765 0.22583 0.25350 0.27358 Alpha virt. eigenvalues -- 0.30287 0.32976 0.34355 0.37923 0.41348 Alpha virt. eigenvalues -- 0.42276 0.63993 0.76231 0.79536 0.96543 Alpha virt. eigenvalues -- 1.00421 1.02697 1.03622 1.04476 1.10170 Alpha virt. eigenvalues -- 1.39617 1.40407 1.40516 1.41883 1.43172 Alpha virt. eigenvalues -- 1.45454 1.53837 1.58576 1.62951 1.76612 Alpha virt. eigenvalues -- 1.76732 1.81672 1.97537 1.99289 2.04447 Alpha virt. eigenvalues -- 2.05384 2.08268 2.22318 2.59273 2.72598 Alpha virt. eigenvalues -- 4.88511 4.88565 4.91159 4.94275 4.97442 Alpha virt. eigenvalues -- 5.18307 6.64780 6.65485 6.67147 6.68952 Alpha virt. eigenvalues -- 6.75882 6.82356 6.83066 7.01148 7.13741 Alpha virt. eigenvalues -- 7.24214 8.14089 17.12058 17.26569 17.48097 Alpha virt. eigenvalues -- 49.79364 49.80267 189.27885 Condensed to atoms (all electrons): 1 2 3 1 S 14.832141 0.179731 0.179731 2 O 0.179731 8.213709 0.010758 3 O 0.179731 0.010758 8.213709 Mulliken charges: 1 1 S 0.808397 2 O -0.404198 3 O -0.404198 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.808397 2 O -0.404198 3 O -0.404198 APT charges: 1 1 S 1.123984 2 O -0.561992 3 O -0.561992 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.123984 2 O -0.561992 3 O -0.561992 Electronic spatial extent (au): = 157.0610 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.7619 Tot= 1.7619 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.0961 YY= -27.1172 ZZ= -23.0246 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6498 YY= -3.3712 ZZ= 0.7214 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= -0.3294 XYY= 0.0000 XXY= -0.0000 XXZ= 0.0441 XZZ= 0.0000 YZZ= -0.0000 YYZ= 1.5886 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -20.0723 YYYY= -132.9371 ZZZZ= -43.2335 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -24.2114 XXZZ= -10.2718 YYZZ= -28.2830 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 1.072599416263D+02 E-N=-1.516412745266D+03 KE= 5.477177889439D+02 Symmetry A1 KE= 3.938884456478D+02 Symmetry A2 KE= 4.590364292594D+00 Symmetry B1 KE= 3.927819389813D+01 Symmetry B2 KE= 1.099607851054D+02 Exact polarizability: 16.958 -0.000 33.349 0.000 -0.000 20.994 Approx polarizability: 25.863 0.000 67.426 0.000 -0.000 31.208 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 --- -15.2427 -12.7858 -8.4701 -0.0027 0.0038 0.0048 Low frequencies --- 508.4650 1147.5107 1336.5442 Diagonal vibrational polarizability: 0.0000000 3.3795524 3.9513133 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 -- 508.4650 1147.5107 1336.5442 Red. masses -- 18.5754 17.9923 20.3219 Frc consts -- 2.8295 13.9589 21.3886 IR Inten -- 31.4099 33.3628 224.3328 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 -- 30.816602 177.303483 208.120085 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) 2.81063 0.48851 0.41617 Rotational constants (GHZ): 58.56393 10.17883 8.67163 Zero-point vibrational energy 17899.2 (Joules/Mol) 4.27802 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 731.57 1651.01 1922.99 (Kelvin) Zero-point correction= 0.006817 (Hartree/Particle) Thermal correction to Energy= 0.009898 Thermal correction to Enthalpy= 0.010842 Thermal correction to Gibbs Free Energy= -0.017370 Sum of electronic and zero-point Energies= -548.686644 Sum of electronic and thermal Energies= -548.683563 Sum of electronic and thermal Enthalpies= -548.682619 Sum of electronic and thermal Free Energies= -548.710831 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 6.211 7.566 59.378 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.386 Rotational 0.889 2.981 20.280 Vibrational 4.434 1.604 0.712 Vibration 1 0.864 1.231 0.637 Q Log10(Q) Ln(Q) Total Bot 0.976539D+08 7.989690 18.396940 Total V=0 0.133506D+12 11.125502 25.617415 Vib (Bot) 0.804693D-03 -3.094370 -7.125050 Vib (Bot) 1 0.320797D+00 -0.493770 -1.136947 Vib (V=0) 0.110013D+01 0.041442 0.095424 Vib (V=0) 1 0.109406D+01 0.039042 0.089898 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.201065D+08 7.303336 16.816552 Rotational 0.603564D+04 3.780724 8.705438 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001044 0.000000000 0.000000603 2 8 -0.000137414 0.000000000 0.000236802 3 8 0.000136370 -0.000000000 -0.000237405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000237405 RMS 0.000129064 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000381495 RMS 0.000292396 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 0.62732 R2 0.00677 0.62732 A1 0.02574 0.02574 0.36967 ITU= 0 Eigenvalues --- 0.36475 0.62055 0.63900 Angle between quadratic step and forces= 15.70 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00091955 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.41D-15 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73307 0.00024 0.00000 0.00033 0.00033 2.73340 R2 2.73307 0.00024 0.00000 0.00033 0.00033 2.73340 A1 2.07601 0.00038 0.00000 0.00099 0.00099 2.07700 Item Value Threshold Converged? Maximum Force 0.000381 0.000450 YES RMS Force 0.000292 0.000300 YES Maximum Displacement 0.001005 0.001800 YES RMS Displacement 0.000920 0.001200 YES Predicted change in Energy=-2.661077D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4463 -DE/DX = 0.0002 ! ! R2 R(1,3) 1.4463 -DE/DX = 0.0002 ! ! A1 A(2,1,3) 118.9468 -DE/DX = 0.0004 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.693169D+00 0.176186D+01 0.587694D+01 x -0.600302D+00 -0.152582D+01 -0.508958D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.346585D+00 -0.880930D+00 -0.293847D+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 0.237670D+02 0.352191D+01 0.391865D+01 aniso 0.147920D+02 0.219195D+01 0.243887D+01 xx 0.240829D+02 0.356872D+01 0.397074D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.169578D+02 0.251288D+01 0.279596D+01 zx -0.534979D+01 -0.792758D+00 -0.882062D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.302603D+02 0.448412D+01 0.498925D+01 ---------------------------------------------------------------------- Dipole orientation: 16 -0.00000000 0.00000000 -0.01150195 8 -2.35425051 0.00000000 -1.39973283 8 2.35425051 -0.00000000 -1.39973283 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.693169D+00 0.176186D+01 0.587694D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.693169D+00 0.176186D+01 0.587694D+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 0.237670D+02 0.352191D+01 0.391865D+01 aniso 0.147920D+02 0.219195D+01 0.243887D+01 xx 0.333490D+02 0.494182D+01 0.549851D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.169578D+02 0.251288D+01 0.279596D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.209942D+02 0.311102D+01 0.346148D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\O2S1\ESSELMAN\04-Jun-20 26\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2 d,p) Freq\\O2S sulfur dioxide C2v\\0,1\S,0.0052711228,0.,0.0030432841\ O,0.0185629738,0.,1.449261418\O,1.2643786916,0.,-0.7085547021\\Version =ES64L-G16RevC.01\State=1-A1\HF=-548.6934611\RMSD=9.186e-10\RMSF=1.291 e-04\ZeroPoint=0.0068175\Thermal=0.0098982\ETot=-548.6835629\HTot=-548 .6826187\GTot=-548.7108312\Dipole=-0.6003023,0.,-0.3465847\DipoleDeriv =1.2322264,0.,-0.3534762,0.,0.4993405,0.,-0.3534762,0.,1.6403856,-0.42 19855,0.,-0.1077755,0.,-0.2496702,0.,0.2370924,0.,-1.0143205,-0.810240 9,0.,0.4612518,0.,-0.2496702,0.,0.1163838,0.,-0.6260651\Polar=24.08292 05,0.,16.9577792,-5.3497932,0.,30.2603297\Quadrupole=-0.224351,1.97008 61,-1.7457351,0.,1.3175573,0.\PG=C02V [C2(S1),SGV(O2)]\NImag=0\\0.5609 0373,0.,-0.00004341,-0.20786722,0.,0.80092812,-0.06544106,0.,-0.043451 35,0.04927769,0.,0.00002171,0.,0.,-0.00008117,0.00304548,0.,-0.6154748 7,-0.00415785,0.,0.62744091,-0.49546267,0.,0.25131857,0.01616337,0.,0. 00111237,0.47929930,0.,0.00002171,0.,0.,0.00005946,0.,0.,-0.00008117,0 .20482174,0.,-0.18545326,0.04760920,0.,-0.01196604,-0.25243094,0.,0.19 741930\\-0.00000104,0.,-0.00000060,0.00013741,0.,-0.00023680,-0.000136 37,0.,0.00023741\\\@ The archive entry for this job was punched. MEN HAVE BECOME THE TOOLS OF THEIR TOOLS... THOREAU Job cpu time: 0 days 0 hours 0 minutes 54.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 3.9 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Jun 4 15:34:39 2026.