Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385411/Gau-7465.inp" -scrdir="/scratch/webmo-1704971/385411/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 7466. 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; ------------------- O3S sulfur trioxide ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S O 1 B1 O 1 B2 2 A1 O 1 B3 2 A2 3 D1 0 Variables: B1 1.75 B2 1.75 B3 1.75 A1 120. A2 120. D1 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.75 estimate D2E/DX2 ! ! R2 R(1,3) 1.75 estimate D2E/DX2 ! ! R3 R(1,4) 1.75 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 180.0 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 1.750000 3 8 0 1.515544 0.000000 -0.875000 4 8 0 -1.515544 0.000000 -0.875000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 S 0.000000 2 O 1.750000 0.000000 3 O 1.750000 3.031089 0.000000 4 O 1.750000 3.031089 3.031089 0.000000 Stoichiometry O3S Framework group D3H[O(S),3C2(O)] Deg. of freedom 1 Full point group D3H NOp 12 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 0.000000 2 8 0 -0.000000 1.750000 0.000000 3 8 0 1.515544 -0.875000 -0.000000 4 8 0 -1.515544 -0.875000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8780910 6.8780910 3.4390455 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 55 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 35 symmetry adapted cartesian basis functions of B1 symmetry. There are 22 symmetry adapted cartesian basis functions of B2 symmetry. There are 49 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 33 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. 116 basis functions, 182 primitive gaussians, 124 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 149.6365743924 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 2.17D-03 NBF= 49 12 33 22 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 49 12 33 22 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') (E') (E') (A1') (A1') (E') (E') (A2") (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') Virtual (A1') (A2") (E') (E') (A1') (A2") (E') (E') (E') (E') (A1') (E") (E") (A2') (A1') (A2") (E') (E') (E') (E') (A2") (E') (E') (E") (E") (A1') (E') (E') (A1') (E") (E") (A2') (E') (E') (A1') (E') (E') (A2") (A1') (E') (E') (A2') (E") (E") (A1") (A2") (A1') (E') (E') (E") (E") (E') (E') (A2") (E') (E') (A1') (E") (E") (A1') (E') (E') (E') (E') (E") (E") (A1') (A2') (E') (E') (A2") (E') (E') (A1") (E") (E") (A2') (E') (E') (A1') (A2") (E") (E") (E') (E') (A1') (E') (E') (A1') (A2") (E') (E') (A1') (E') (E') (A1') The electronic state of the initial guess is 1-A1'. Keep R1 ints in memory in symmetry-blocked form, NReq=38267277. 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) = -623.724910930 A.U. after 10 cycles NFock= 10 Conv=0.59D-09 -V/T= 2.0041 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1') (E') (E') (A1') (A1') (A2") (E') (E') (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') Virtual (A1') (A2") (E') (E') (A1') (A2") (E') (E') (E') (E') (A1') (E") (E") (A1') (A2') (A2") (E') (E') (A2") (E') (E') (E") (E") (E') (E') (A1') (E') (E') (A1') (E") (E") (A2') (E') (E') (A1') (E') (E') (A2") (A2") (A1') (A2') (E') (E') (E") (E") (A1") (E') (E') (A1') (E") (E") (E') (E') (A2") (E') (E') (A1') (E") (E") (A1') (E') (E') (E') (E') (E") (E") (A1') (A2') (E') (E') (A2") (E') (E') (A2') (E") (E") (A1") (E') (E') (A1') (A2") (E") (E") (A1') (E') (E') (E') (E') (A1') (A2") (E') (E') (A1') (E') (E') (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -89.14907 -19.25637 -19.25637 -19.25636 -8.20613 Alpha occ. eigenvalues -- -6.16874 -6.16775 -6.16775 -1.08228 -1.01198 Alpha occ. eigenvalues -- -1.01198 -0.73818 -0.52239 -0.52239 -0.48910 Alpha occ. eigenvalues -- -0.39825 -0.39825 -0.38315 -0.38315 -0.36704 Alpha virt. eigenvalues -- -0.22625 -0.22614 -0.05158 -0.05158 0.00698 Alpha virt. eigenvalues -- 0.04023 0.05288 0.05288 0.14183 0.14183 Alpha virt. eigenvalues -- 0.14447 0.16025 0.16025 0.22499 0.22806 Alpha virt. eigenvalues -- 0.24295 0.24764 0.24764 0.27830 0.28866 Alpha virt. eigenvalues -- 0.28866 0.31283 0.31283 0.36807 0.36807 Alpha virt. eigenvalues -- 0.38349 0.54775 0.54775 0.75604 0.98779 Alpha virt. eigenvalues -- 0.98779 0.99508 1.00188 1.00188 1.01105 Alpha virt. eigenvalues -- 1.06156 1.06156 1.06370 1.36906 1.37221 Alpha virt. eigenvalues -- 1.39813 1.40425 1.40425 1.41253 1.41253 Alpha virt. eigenvalues -- 1.41720 1.46475 1.46475 1.46532 1.54439 Alpha virt. eigenvalues -- 1.54439 1.56818 1.56818 1.67257 1.81396 Alpha virt. eigenvalues -- 1.81396 1.95555 2.11172 2.11172 2.12381 Alpha virt. eigenvalues -- 2.23166 2.23166 2.49204 2.49204 4.85510 Alpha virt. eigenvalues -- 4.85510 4.86477 4.89654 4.91115 4.91115 Alpha virt. eigenvalues -- 4.91666 4.96763 4.96763 6.60565 6.61179 Alpha virt. eigenvalues -- 6.61179 6.61340 6.62409 6.62409 6.64300 Alpha virt. eigenvalues -- 6.67889 6.72366 6.72366 6.81635 6.84193 Alpha virt. eigenvalues -- 6.84193 7.04911 7.04911 7.84536 17.04173 Alpha virt. eigenvalues -- 17.26115 17.26115 49.72131 49.73289 49.73289 Alpha virt. eigenvalues -- 188.83837 Condensed to atoms (all electrons): 1 2 3 4 1 S 14.440559 0.300913 0.300913 0.300913 2 O 0.300913 7.974825 -0.028419 -0.028419 3 O 0.300913 -0.028419 7.974825 -0.028419 4 O 0.300913 -0.028419 -0.028419 7.974825 Mulliken charges: 1 1 S 0.656701 2 O -0.218900 3 O -0.218900 4 O -0.218900 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.656701 2 O -0.218900 3 O -0.218900 4 O -0.218900 Electronic spatial extent (au): = 331.1176 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.4659 YY= -32.4659 ZZ= -27.3971 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6896 YY= -1.6896 ZZ= 3.3792 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.7919 ZZZ= -0.0000 XYY= -0.0000 XXY= 0.7919 XXZ= -0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.1104 YYYY= -181.1104 ZZZZ= -25.5531 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -60.3701 XXZZ= -34.9653 YYZZ= -34.9653 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.496365743924D+02 E-N=-1.776578814196D+03 KE= 6.211632424179D+02 Symmetry A1 KE= 4.584371761838D+02 Symmetry A2 KE= 4.697481501152D+00 Symmetry B1 KE= 1.140879747654D+02 Symmetry B2 KE= 4.394060996755D+01 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 0.000000000 -0.000000000 0.000000000 2 8 0.000000000 0.000000000 -0.136815206 3 8 -0.118485444 -0.000000000 0.068407603 4 8 0.118485444 0.000000000 0.068407603 ------------------------------------------------------------------- Cartesian Forces: Max 0.136815206 RMS 0.068407603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.136815206 RMS 0.089566577 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 R3 A1 A2 R1 0.30487 R2 0.00000 0.30487 R3 0.00000 0.00000 0.30487 A1 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.25000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.25000 D1 0.00000 0.00635 ITU= 0 Eigenvalues --- 0.00635 0.25000 0.25000 0.30487 0.30487 Eigenvalues --- 0.30487 RFO step: Lambda=-1.29329454D-01 EMin= 6.34730210D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.550 Iteration 1 RMS(Cart)= 0.11338934 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.76D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30702 -0.13682 0.00000 -0.17321 -0.17321 3.13382 R2 3.30702 -0.13682 0.00000 -0.17321 -0.17321 3.13382 R3 3.30702 -0.13682 0.00000 -0.17321 -0.17321 3.13382 A1 2.09440 -0.00000 0.00000 -0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.136815 0.000450 NO RMS Force 0.089567 0.000300 NO Maximum Displacement 0.173205 0.001800 NO RMS Displacement 0.113389 0.001200 NO Predicted change in Energy=-5.737197D-02 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 1.658344 3 8 0 1.436168 -0.000000 -0.829172 4 8 0 -1.436168 0.000000 -0.829172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 S 0.000000 2 O 1.658344 0.000000 3 O 1.658344 2.872336 0.000000 4 O 1.658344 2.872336 2.872336 0.000000 Stoichiometry O3S Framework group D3H[O(S),3C2(O)] Deg. of freedom 1 Full point group D3H NOp 12 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 0.000000 2 8 0 0.000000 1.658344 -0.000000 3 8 0 1.436168 -0.829172 -0.000000 4 8 0 -1.436168 -0.829172 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 7.6594020 7.6594020 3.8297010 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 55 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 35 symmetry adapted cartesian basis functions of B1 symmetry. There are 22 symmetry adapted cartesian basis functions of B2 symmetry. There are 49 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 33 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. 116 basis functions, 182 primitive gaussians, 124 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 157.9069444307 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 1.49D-03 NBF= 49 12 33 22 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 49 12 33 22 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385411/Gau-7466.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') (E') (E') (A1') (A1') (A2") (E') (E') (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') Virtual (A1') (A2") (E') (E') (A1') (A2") (E') (E') (E') (E') (A1') (E") (E") (A1') (A2') (A2") (E') (E') (A2") (E') (E') (E") (E") (E') (E') (A1') (E') (E') (A1') (E") (E") (A2') (E') (E') (A1') (E') (E') (A2") (A2") (A1') (A2') (E') (E') (E") (E") (A1") (E') (E') (A1') (E") (E") (E') (E') (A2") (E') (E') (A1') (E") (E") (A1') (E') (E') (E') (E') (E") (E") (A1') (A2') (E') (E') (A2") (E') (E') (A2') (E") (E") (A1") (E') (E') (A1') (A2") (E") (E") (A1') (E') (E') (E') (E') (A1') (A2") (E') (E') (A1') (E') (E') (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=38267277. 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) = -623.794534557 A.U. after 9 cycles NFock= 9 Conv=0.35D-08 -V/T= 2.0039 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 -0.000000000 0.000000000 -0.000000000 2 8 0.000000000 0.000000000 -0.128966922 3 8 -0.111688630 -0.000000000 0.064483461 4 8 0.111688630 0.000000000 0.064483461 ------------------------------------------------------------------- Cartesian Forces: Max 0.128966922 RMS 0.064483461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.128966922 RMS 0.084428669 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= -6.96D-02 DEPred=-5.74D-02 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.21D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.21835 R2 -0.08652 0.21835 R3 -0.08652 -0.08652 0.21835 A1 -0.00000 -0.00000 -0.00000 0.25000 A2 -0.00000 -0.00000 -0.00000 0.00000 0.25000 A3 0.00000 0.00000 0.00000 -0.00000 -0.00000 D1 0.00000 0.00000 0.00000 -0.00000 -0.00000 A3 D1 A3 0.25000 D1 0.00000 0.00635 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.13093073 RMS(Int)= 0.09584795 Iteration 2 RMS(Cart)= 0.09584795 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.26D-15 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.13382 -0.12897 -0.34641 0.00000 -0.34641 2.78741 R2 3.13382 -0.12897 -0.34641 0.00000 -0.34641 2.78741 R3 3.13382 -0.12897 -0.34641 0.00000 -0.34641 2.78741 A1 2.09440 -0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09440 -0.00000 -0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.128967 0.000450 NO RMS Force 0.084429 0.000300 NO Maximum Displacement 0.346410 0.001800 NO RMS Displacement 0.226779 0.001200 NO Predicted change in Energy=-1.258702D-01 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 1.475031 3 8 0 1.277415 -0.000000 -0.737516 4 8 0 -1.277415 0.000000 -0.737516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 S 0.000000 2 O 1.475031 0.000000 3 O 1.475031 2.554829 0.000000 4 O 1.475031 2.554829 2.554829 0.000000 Stoichiometry O3S Framework group D3H[O(S),3C2(O)] Deg. of freedom 1 Full point group D3H NOp 12 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 0.000000 2 8 0 -0.000000 1.475031 0.000000 3 8 0 1.277415 -0.737516 -0.000000 4 8 0 -1.277415 -0.737516 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 9.6814733 9.6814733 4.8407366 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 55 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 35 symmetry adapted cartesian basis functions of B1 symmetry. There are 22 symmetry adapted cartesian basis functions of B2 symmetry. There are 49 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 33 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. 116 basis functions, 182 primitive gaussians, 124 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 177.5311328026 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 6.38D-04 NBF= 49 12 33 22 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 49 12 33 22 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385411/Gau-7466.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') (E') (E') (A1') (A1') (A2") (E') (E') (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') Virtual (A2") (A1') (E') (E') (A1') (A2") (E') (E') (A1') (E') (E') (E") (E") (A1') (A2') (A2") (E') (E') (A2") (E') (E') (E") (E") (E') (E') (A1') (E') (E') (A1') (E") (E") (A1') (E') (E') (A2') (E') (E') (A2") (A1') (E') (E') (A2') (A2") (E") (E") (A1") (A1') (E') (E') (E") (E") (E') (E') (A2") (E') (E') (A1') (E") (E") (A1') (E') (E') (E') (E') (A1') (E") (E") (E') (E') (A2') (A2") (E') (E') (E") (E") (A1") (A2') (E') (E') (A1') (A2") (E") (E") (A1') (E') (E') (E') (E') (A1') (A2") (E') (E') (E') (E') (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=38267277. 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) = -623.895410115 A.U. after 9 cycles NFock= 9 Conv=0.55D-08 -V/T= 2.0025 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 -0.000000000 0.000000000 -0.000000000 2 8 0.000000000 0.000000000 -0.042522043 3 8 -0.036825170 -0.000000000 0.021261022 4 8 0.036825170 0.000000000 0.021261022 ------------------------------------------------------------------- Cartesian Forces: Max 0.042522043 RMS 0.021261022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042522043 RMS 0.027837212 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.28643 R2 -0.01844 0.28643 R3 -0.01844 -0.01844 0.28643 A1 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.25000 A3 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.25000 D1 -0.00000 0.00635 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00635 0.24954 0.25000 0.25000 0.30487 Eigenvalues --- 0.30487 RFO step: Lambda= 0.00000000D+00 EMin= 6.34730210D-03 Quartic linear search produced a step of 0.22778. Iteration 1 RMS(Cart)= 0.05165639 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.35D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78741 -0.04252 -0.07891 0.00000 -0.07891 2.70850 R2 2.78741 -0.04252 -0.07891 -0.00000 -0.07891 2.70850 R3 2.78741 -0.04252 -0.07891 -0.00000 -0.07891 2.70850 A1 2.09440 -0.00000 0.00000 -0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 -0.00000 0.00000 2.09440 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.042522 0.000450 NO RMS Force 0.027837 0.000300 NO Maximum Displacement 0.078906 0.001800 NO RMS Displacement 0.051656 0.001200 NO Predicted change in Energy=-7.735205D-03 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 1.433276 3 8 0 1.241253 -0.000000 -0.716638 4 8 0 -1.241253 0.000000 -0.716638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 S 0.000000 2 O 1.433276 0.000000 3 O 1.433276 2.482507 0.000000 4 O 1.433276 2.482507 2.482507 0.000000 Stoichiometry O3S Framework group D3H[O(S),3C2(O)] Deg. of freedom 1 Full point group D3H NOp 12 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 0.000000 2 8 0 -0.000000 1.433276 0.000000 3 8 0 1.241253 -0.716638 0.000000 4 8 0 -1.241253 -0.716638 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 10.2537891 10.2537891 5.1268945 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 55 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 35 symmetry adapted cartesian basis functions of B1 symmetry. There are 22 symmetry adapted cartesian basis functions of B2 symmetry. There are 49 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 33 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. 116 basis functions, 182 primitive gaussians, 124 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 182.7031305194 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 5.17D-04 NBF= 49 12 33 22 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 49 12 33 22 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385411/Gau-7466.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') (E') (E') (A1') (A1') (A2") (E') (E') (A1') (E') (E') (A1') (A2") (E') (E') (E') (E') (E") (E") (A2') Virtual (A2") (A1') (A1') (A2") (E') (E') (E') (E') (A1') (E') (E') (E") (E") (A1') (A2') (A2") (E') (E') (A2") (E') (E') (E") (E") (E') (E') (A1') (E') (E') (A1') (A1') (E") (E") (E') (E') (E') (E') (A2') (A2") (E") (E") (E') (E') (A1") (A1') (A2') (E') (E') (A1') (A2") (A2") (E") (E") (E') (E') (E') (E') (E") (E") (A1') (E') (E') (A1') (E') (E') (A1') (E") (E") (E') (E') (A2") (A2') (E') (E') (E") (E") (A1") (E') (E') (A1') (A2') (A2") (E") (E") (E') (E') (A1') (E') (E') (A1') (A2") (E') (E') (E') (E') (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=38267277. 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) = -623.900411276 A.U. after 8 cycles NFock= 8 Conv=0.91D-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 -0.000000000 0.000000000 0.000000000 2 8 0.000000000 0.000000000 0.002557055 3 8 0.002214475 -0.000000000 -0.001278528 4 8 -0.002214475 0.000000000 -0.001278528 ------------------------------------------------------------------- Cartesian Forces: Max 0.002557055 RMS 0.001278528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002557055 RMS 0.001673986 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -5.00D-03 DEPred=-7.74D-03 R= 6.47D-01 TightC=F SS= 1.41D+00 RLast= 1.37D-01 DXNew= 8.4853D-01 4.1001D-01 Trust test= 6.47D-01 RLast= 1.37D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.39368 R2 0.08881 0.39368 R3 0.08881 0.08881 0.39368 A1 0.00000 0.00000 0.00000 0.25000 A2 -0.00000 -0.00000 -0.00000 -0.00000 0.25000 A3 0.00000 0.00000 0.00000 0.00000 -0.00000 D1 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 A3 D1 A3 0.25000 D1 -0.00000 0.00635 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00635 0.25000 0.25000 0.30487 0.30487 Eigenvalues --- 0.57130 RFO step: Lambda= 0.00000000D+00 EMin= 6.34730210D-03 Quartic linear search produced a step of -0.04941. Iteration 1 RMS(Cart)= 0.00255212 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.39D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70850 0.00256 0.00390 -0.00000 0.00390 2.71240 R2 2.70850 0.00256 0.00390 0.00000 0.00390 2.71240 R3 2.70850 0.00256 0.00390 0.00000 0.00390 2.71240 A1 2.09440 -0.00000 0.00000 -0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002557 0.000450 NO RMS Force 0.001674 0.000300 NO Maximum Displacement 0.003898 0.001800 NO RMS Displacement 0.002552 0.001200 NO Predicted change in Energy=-1.688182D-05 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 1.435339 3 8 0 1.243040 -0.000000 -0.717669 4 8 0 -1.243040 0.000000 -0.717669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 S 0.000000 2 O 1.435339 0.000000 3 O 1.435339 2.486080 0.000000 4 O 1.435339 2.486080 2.486080 0.000000 Stoichiometry O3S Framework group D3H[O(S),3C2(O)] Deg. of freedom 1 Full point group D3H NOp 12 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 0.000000 2 8 0 -0.000000 1.435339 0.000000 3 8 0 1.243040 -0.717669 -0.000000 4 8 0 -1.243040 -0.717669 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 10.2243355 10.2243355 5.1121677 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 55 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 35 symmetry adapted cartesian basis functions of B1 symmetry. There are 22 symmetry adapted cartesian basis functions of B2 symmetry. There are 49 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 33 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. 116 basis functions, 182 primitive gaussians, 124 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 182.4405382044 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 5.22D-04 NBF= 49 12 33 22 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 49 12 33 22 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385411/Gau-7466.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') (E') (E') (A1') (A1') (A2") (E') (E') (A1') (E') (E') (A1') (A2") (E') (E') (E') (E') (E") (E") (A2') Virtual (A1') (A2") (A2") (A1') (E') (E') (E') (E') (A1') (E") (E") (E') (E') (A1') (A2') (A2") (E') (E') (A2") (E') (E') (E") (E") (E') (E') (A1') (E') (E') (A1') (A1') (E") (E") (E') (E') (A2') (A2") (E') (E') (E") (E") (E') (E') (A1") (A1') (E') (E') (A2') (A1') (A2") (A2") (E') (E') (E") (E") (E') (E') (E") (E") (A1') (E') (E') (A1') (E') (E') (E") (E") (E') (E') (A1') (A2") (A2') (E') (E') (E") (E") (A1") (E') (E') (A1') (A2') (A2") (E") (E") (E') (E') (A1') (E') (E') (A1') (A2") (E') (E') (E') (E') (A1') (A1') Keep R1 ints in memory in symmetry-blocked form, NReq=38267277. 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) = -623.900426161 A.U. after 7 cycles NFock= 7 Conv=0.47D-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 -0.000000000 0.000000000 0.000000000 2 8 0.000000000 0.000000000 -0.000005240 3 8 -0.000004538 -0.000000000 0.000002620 4 8 0.000004538 0.000000000 0.000002620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005240 RMS 0.000002620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005240 RMS 0.000003431 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 DE= -1.49D-05 DEPred=-1.69D-05 R= 8.82D-01 TightC=F SS= 1.41D+00 RLast= 6.75D-03 DXNew= 8.4853D-01 2.0257D-02 Trust test= 8.82D-01 RLast= 6.75D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.42234 R2 0.11746 0.42234 R3 0.11746 0.11746 0.42234 A1 -0.00000 -0.00000 -0.00000 0.25000 A2 -0.00000 -0.00000 -0.00000 0.00000 0.25000 A3 0.00000 0.00000 0.00000 -0.00000 -0.00000 D1 -0.00000 -0.00000 -0.00000 0.00000 0.00000 A3 D1 A3 0.25000 D1 -0.00000 0.00635 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00635 0.25000 0.25000 0.30487 0.30487 Eigenvalues --- 0.65726 RFO step: Lambda= 0.00000000D+00 EMin= 6.34730210D-03 Quartic linear search produced a step of -0.00206. Iteration 1 RMS(Cart)= 0.00000526 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.97D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71240 -0.00001 -0.00001 -0.00000 -0.00001 2.71239 R2 2.71240 -0.00001 -0.00001 0.00000 -0.00001 2.71239 R3 2.71240 -0.00001 -0.00001 0.00000 -0.00001 2.71239 A1 2.09440 -0.00000 0.00000 -0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 -0.00000 2.09440 A3 2.09440 -0.00000 0.00000 -0.00000 0.00000 2.09440 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000008 0.001800 YES RMS Displacement 0.000005 0.001200 YES Predicted change in Energy=-6.266571D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4353 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4353 -DE/DX = 0.0 ! ! R3 R(1,4) 1.4353 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.0 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.0 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.000000 0.000000 -0.000000 2 8 0 0.000000 -0.000000 1.435339 3 8 0 1.243040 -0.000000 -0.717669 4 8 0 -1.243040 0.000000 -0.717669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 S 0.000000 2 O 1.435339 0.000000 3 O 1.435339 2.486080 0.000000 4 O 1.435339 2.486080 2.486080 0.000000 Stoichiometry O3S Framework group D3H[O(S),3C2(O)] Deg. of freedom 1 Full point group D3H NOp 12 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 0.000000 2 8 0 -0.000000 1.435339 0.000000 3 8 0 1.243040 -0.717669 0.000000 4 8 0 -1.243040 -0.717669 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 10.2243355 10.2243355 5.1121677 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1') (E') (E') (A1') (A1') (A2") (E') (E') (A1') (E') (E') (A1') (A2") (E') (E') (E') (E') (E") (E") (A2') Virtual (A1') (A2") (A2") (A1') (E') (E') (E') (E') (A1') (E") (E") (E') (E') (A1') (A2') (A2") (E') (E') (A2") (E') (E') (E") (E") (E') (E') (A1') (E') (E') (A1') (A1') (E") (E") (E') (E') (A2') (A2") (E') (E') (E") (E") (E') (E') (A1") (A1') (E') (E') (A2') (A1') (A2") (A2") (E') (E') (E") (E") (E') (E') (E") (E") (A1') (E') (E') (A1') (E') (E') (E") (E") (E') (E') (A1') (A2") (A2') (E') (E') (E") (E") (A1") (E') (E') (A1') (A2') (A2") (E") (E") (E') (E') (A1') (E') (E') (A1') (A2") (E') (E') (E') (E') (A1') (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -89.12664 -19.21669 -19.21669 -19.21668 -8.18879 Alpha occ. eigenvalues -- -6.15351 -6.14962 -6.14962 -1.22899 -1.10015 Alpha occ. eigenvalues -- -1.10015 -0.64862 -0.56741 -0.54733 -0.54733 Alpha occ. eigenvalues -- -0.43942 -0.43942 -0.41321 -0.41321 -0.36003 Alpha virt. eigenvalues -- -0.11590 -0.11012 0.03721 0.04103 0.04611 Alpha virt. eigenvalues -- 0.04611 0.12645 0.12645 0.15364 0.17021 Alpha virt. eigenvalues -- 0.17021 0.17780 0.17780 0.23014 0.24137 Alpha virt. eigenvalues -- 0.24799 0.25732 0.25732 0.27941 0.31858 Alpha virt. eigenvalues -- 0.31858 0.37924 0.37924 0.41984 0.41984 Alpha virt. eigenvalues -- 0.53091 0.75723 0.75723 0.76279 0.91611 Alpha virt. eigenvalues -- 0.98586 0.98586 1.02391 1.02391 1.07789 Alpha virt. eigenvalues -- 1.07974 1.08350 1.08350 1.35561 1.35561 Alpha virt. eigenvalues -- 1.37637 1.37637 1.40823 1.42927 1.45052 Alpha virt. eigenvalues -- 1.45052 1.47126 1.48812 1.50606 1.69772 Alpha virt. eigenvalues -- 1.80900 1.80900 1.83763 1.83763 1.90346 Alpha virt. eigenvalues -- 1.90346 2.08928 2.08928 2.15639 2.36547 Alpha virt. eigenvalues -- 2.36547 2.47880 2.80742 2.80742 4.86644 Alpha virt. eigenvalues -- 4.86644 4.89757 4.89757 4.91503 4.92349 Alpha virt. eigenvalues -- 4.95106 5.23762 5.23762 6.62993 6.62993 Alpha virt. eigenvalues -- 6.63000 6.68604 6.68604 6.69294 6.71553 Alpha virt. eigenvalues -- 6.79468 6.85928 6.85928 7.09174 7.09174 Alpha virt. eigenvalues -- 7.10300 7.22529 7.22529 8.25146 17.05719 Alpha virt. eigenvalues -- 17.44020 17.44020 49.79710 49.79710 49.80716 Alpha virt. eigenvalues -- 189.39061 Condensed to atoms (all electrons): 1 2 3 4 1 S 13.464424 0.469179 0.469179 0.469179 2 O 0.469179 7.936467 -0.014816 -0.014816 3 O 0.469179 -0.014816 7.936467 -0.014816 4 O 0.469179 -0.014816 -0.014816 7.936467 Mulliken charges: 1 1 S 1.128040 2 O -0.376013 3 O -0.376013 4 O -0.376013 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.128040 2 O -0.376013 3 O -0.376013 4 O -0.376013 Electronic spatial extent (au): = 242.1820 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.4365 YY= -31.4365 ZZ= -25.3769 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.0199 YY= -2.0199 ZZ= 4.0397 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -2.3010 ZZZ= 0.0000 XYY= 0.0000 XXY= 2.3010 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0000 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -130.8239 YYYY= -130.8239 ZZZZ= -21.3531 XXXY= 0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -43.6080 XXZZ= -24.7791 YYZZ= -24.7791 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 0.0000 N-N= 1.824405382044D+02 E-N=-1.843209284744D+03 KE= 6.226924718328D+02 Symmetry A1 KE= 4.592011731266D+02 Symmetry A2 KE= 4.607057916861D+00 Symmetry B1 KE= 1.149333170975D+02 Symmetry B2 KE= 4.395092369188D+01 B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: S O,1,B1 O,1,B2,2,A1 O,1,B3,2,A2,3,D1,0 Variables: B1=1.43533892 B2=1.43533892 B3=1.43533892 A1=120. A2=120. D1=180. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\O3S1\ESSELMAN\04-Jun-20 26\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\O3S sulfur trioxide\\0,1\S,0.,0 .,0.\O,0.,0.,1.4353389206\O,1.2430399683,0.,-0.7176694603\O,-1.2430399 683,0.,-0.7176694603\\Version=ES64L-G16RevC.01\State=1-A1'\HF=-623.900 4262\RMSD=4.725e-09\RMSF=2.620e-06\Dipole=0.,0.,0.\Quadrupole=-1.50172 23,3.0034447,-1.5017223,0.,0.,0.\PG=D03H [O(S1),3C2(O1)]\\@ The archive entry for this job was punched. ARTHROPOD AXIOM: A COMPUTER SYSTEM IS LIKE A SPIDER'S WEB. YOU CANNOT PULL ON ONE END WITHOUT MAKING THE OTHER END MOVE. -- GREG WETTSTEIN Job cpu time: 0 days 0 hours 2 minutes 10.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 9.9 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Jun 4 15:36:45 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-1704971/385411/Gau-7466.chk" ------------------- O3S sulfur trioxide ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,0.,0.,0. O,0,0.,0.,1.4353389206 O,0,1.2430399683,0.,-0.7176694603 O,0,-1.2430399683,0.,-0.7176694603 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4353 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4353 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.4353 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.0 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.0 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 120.0 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) 180.0 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 -0.000000 0.000000 -0.000000 2 8 0 0.000000 -0.000000 1.435339 3 8 0 1.243040 -0.000000 -0.717669 4 8 0 -1.243040 0.000000 -0.717669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 S 0.000000 2 O 1.435339 0.000000 3 O 1.435339 2.486080 0.000000 4 O 1.435339 2.486080 2.486080 0.000000 Stoichiometry O3S Framework group D3H[O(S),3C2(O)] Deg. of freedom 1 Full point group D3H NOp 12 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 0.000000 2 8 0 -0.000000 1.435339 -0.000000 3 8 0 1.243040 -0.717669 -0.000000 4 8 0 -1.243040 -0.717669 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 10.2243355 10.2243355 5.1121677 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 55 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 35 symmetry adapted cartesian basis functions of B1 symmetry. There are 22 symmetry adapted cartesian basis functions of B2 symmetry. There are 49 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 33 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. 116 basis functions, 182 primitive gaussians, 124 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 182.4405382044 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 5.22D-04 NBF= 49 12 33 22 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 49 12 33 22 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385411/Gau-7466.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') (E') (E') (A1') (A1') (A2") (E') (E') (A1') (E') (E') (A1') (A2") (E') (E') (E') (E') (E") (E") (A2') Virtual (A1') (A2") (A2") (A1') (E') (E') (E') (E') (A1') (E") (E") (E') (E') (A1') (A2') (A2") (E') (E') (A2") (E') (E') (E") (E") (E') (E') (A1') (E') (E') (A1') (A1') (E") (E") (E') (E') (A2') (A2") (E') (E') (E") (E") (E') (E') (A1") (A1') (E') (E') (A2') (A1') (A2") (A2") (E') (E') (E") (E") (E') (E') (E") (E") (A1') (E') (E') (A1') (E') (E') (E") (E") (E') (E') (A1') (A2") (A2') (E') (E') (E") (E") (A1") (E') (E') (A1') (A2') (A2") (E") (E") (E') (E') (A1') (E') (E') (A1') (A2") (E') (E') (E') (E') (A1') (A1') Keep R1 ints in memory in symmetry-blocked form, NReq=38267277. 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) = -623.900426161 A.U. after 1 cycles NFock= 1 Conv=0.80D-09 -V/T= 2.0019 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 116 NBasis= 116 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 116 NOA= 20 NOB= 20 NVA= 96 NVB= 96 **** Warning!!: The largest alpha MO coefficient is 0.24135520D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 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=1111 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=38215195. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 2.13D-14 1.11D-08 XBig12= 3.26D+01 4.04D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 2.13D-14 1.11D-08 XBig12= 1.79D+01 1.45D+00. 9 vectors produced by pass 2 Test12= 2.13D-14 1.11D-08 XBig12= 5.67D-01 2.85D-01. 9 vectors produced by pass 3 Test12= 2.13D-14 1.11D-08 XBig12= 2.82D-02 6.70D-02. 9 vectors produced by pass 4 Test12= 2.13D-14 1.11D-08 XBig12= 1.07D-04 2.53D-03. 9 vectors produced by pass 5 Test12= 2.13D-14 1.11D-08 XBig12= 3.82D-07 2.06D-04. 8 vectors produced by pass 6 Test12= 2.13D-14 1.11D-08 XBig12= 2.14D-09 1.32D-05. 3 vectors produced by pass 7 Test12= 2.13D-14 1.11D-08 XBig12= 2.06D-11 1.00D-06. 2 vectors produced by pass 8 Test12= 2.13D-14 1.11D-08 XBig12= 5.59D-14 5.36D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 67 with 9 vectors. Isotropic polarizability for W= 0.000000 26.79 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') (E') (E') (A1') (A1') (A2") (E') (E') (A1') (E') (E') (A1') (A2") (E') (E') (E') (E') (E") (E") (A2') Virtual (A1') (A2") (A2") (A1') (E') (E') (E') (E') (A1') (E") (E") (E') (E') (A1') (A2') (A2") (E') (E') (A2") (E') (E') (E") (E") (E') (E') (A1') (E') (E') (A1') (A1') (E") (E") (E') (E') (A2') (A2") (E') (E') (E") (E") (E') (E') (A1") (A1') (E') (E') (A2') (A1') (A2") (A2") (E') (E') (E") (E") (E') (E') (E") (E") (A1') (E') (E') (A1') (E') (E') (E") (E") (E') (E') (A1') (A2") (A2') (E') (E') (E") (E") (A1") (E') (E') (A1') (A2') (A2") (E") (E") (E') (E') (A1') (E') (E') (A1') (A2") (E') (E') (E') (E') (A1') (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -89.12664 -19.21669 -19.21669 -19.21668 -8.18879 Alpha occ. eigenvalues -- -6.15351 -6.14962 -6.14962 -1.22899 -1.10015 Alpha occ. eigenvalues -- -1.10015 -0.64862 -0.56741 -0.54733 -0.54733 Alpha occ. eigenvalues -- -0.43942 -0.43942 -0.41321 -0.41321 -0.36003 Alpha virt. eigenvalues -- -0.11590 -0.11012 0.03721 0.04103 0.04611 Alpha virt. eigenvalues -- 0.04611 0.12645 0.12645 0.15364 0.17021 Alpha virt. eigenvalues -- 0.17021 0.17780 0.17780 0.23014 0.24137 Alpha virt. eigenvalues -- 0.24799 0.25732 0.25732 0.27941 0.31858 Alpha virt. eigenvalues -- 0.31858 0.37924 0.37924 0.41984 0.41984 Alpha virt. eigenvalues -- 0.53091 0.75723 0.75723 0.76279 0.91611 Alpha virt. eigenvalues -- 0.98586 0.98586 1.02391 1.02391 1.07789 Alpha virt. eigenvalues -- 1.07974 1.08350 1.08350 1.35561 1.35561 Alpha virt. eigenvalues -- 1.37637 1.37637 1.40823 1.42927 1.45052 Alpha virt. eigenvalues -- 1.45052 1.47126 1.48812 1.50606 1.69772 Alpha virt. eigenvalues -- 1.80900 1.80900 1.83763 1.83763 1.90346 Alpha virt. eigenvalues -- 1.90346 2.08928 2.08928 2.15639 2.36547 Alpha virt. eigenvalues -- 2.36547 2.47880 2.80742 2.80742 4.86644 Alpha virt. eigenvalues -- 4.86644 4.89757 4.89757 4.91503 4.92349 Alpha virt. eigenvalues -- 4.95106 5.23762 5.23762 6.62993 6.62993 Alpha virt. eigenvalues -- 6.63000 6.68604 6.68604 6.69294 6.71553 Alpha virt. eigenvalues -- 6.79468 6.85928 6.85928 7.09174 7.09174 Alpha virt. eigenvalues -- 7.10300 7.22529 7.22529 8.25146 17.05719 Alpha virt. eigenvalues -- 17.44020 17.44020 49.79710 49.79710 49.80716 Alpha virt. eigenvalues -- 189.39061 Condensed to atoms (all electrons): 1 2 3 4 1 S 13.464425 0.469179 0.469179 0.469179 2 O 0.469179 7.936467 -0.014816 -0.014816 3 O 0.469179 -0.014816 7.936467 -0.014816 4 O 0.469179 -0.014816 -0.014816 7.936467 Mulliken charges: 1 1 S 1.128040 2 O -0.376013 3 O -0.376013 4 O -0.376013 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.128040 2 O -0.376013 3 O -0.376013 4 O -0.376013 APT charges: 1 1 S 1.653879 2 O -0.551283 3 O -0.551290 4 O -0.551290 Sum of APT charges = 0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.653879 2 O -0.551283 3 O -0.551290 4 O -0.551290 Electronic spatial extent (au): = 242.1820 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.4365 YY= -31.4365 ZZ= -25.3769 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.0199 YY= -2.0199 ZZ= 4.0397 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -2.3010 ZZZ= 0.0000 XYY= 0.0000 XXY= 2.3010 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -130.8239 YYYY= -130.8239 ZZZZ= -21.3531 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -43.6080 XXZZ= -24.7791 YYZZ= -24.7791 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.824405382044D+02 E-N=-1.843209285835D+03 KE= 6.226924721114D+02 Symmetry A1 KE= 4.592011733426D+02 Symmetry A2 KE= 4.607057887809D+00 Symmetry B1 KE= 1.149333171249D+02 Symmetry B2 KE= 4.395092375614D+01 Exact polarizability: 31.386 -0.000 31.386 -0.000 -0.000 17.584 Approx polarizability: 55.678 -0.000 55.678 0.000 0.000 26.545 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 --- -7.1298 -7.1298 -5.4598 -0.0057 0.0115 0.1111 Low frequencies --- 482.9610 508.0068 508.0077 Diagonal vibrational polarizability: 5.8233431 5.8232831 3.5546125 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 A2" E' E' Frequencies -- 482.9610 508.0068 508.0077 Red. masses -- 22.8466 17.3111 17.3111 Frc consts -- 3.1398 2.6322 2.6322 IR Inten -- 30.8094 27.3938 27.3937 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.65 0.00 -0.29 0.00 -0.29 -0.00 -0.00 2 8 0.00 0.00 -0.44 -0.00 -0.33 -0.00 0.71 -0.00 0.00 3 8 -0.00 0.00 -0.44 0.45 0.45 -0.00 -0.07 0.45 0.00 4 8 0.00 -0.00 -0.44 -0.45 0.45 -0.00 -0.07 -0.45 0.00 4 5 6 A1' E' E' Frequencies -- 1038.1982 1352.8550 1352.8589 Red. masses -- 15.9949 20.6085 20.6085 Frc consts -- 10.1576 22.2228 22.2230 IR Inten -- 0.0000 201.7638 201.7705 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.54 0.00 0.54 -0.00 -0.00 2 8 -0.00 0.58 -0.00 -0.00 -0.69 -0.00 -0.03 0.00 0.00 3 8 0.50 -0.29 -0.00 0.29 -0.19 -0.00 -0.52 0.29 0.00 4 8 -0.50 -0.29 -0.00 -0.29 -0.19 -0.00 -0.52 -0.29 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 8 and mass 15.99491 Molecular mass: 79.95682 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 176.514279 176.514279 353.028558 X -0.607623 0.794226 0.000000 Y 0.794226 0.607623 0.000000 Z -0.000000 -0.000000 1.000000 This molecule is an oblate symmetric top. Rotational symmetry number 6. Rotational temperatures (Kelvin) 0.49069 0.49069 0.24535 Rotational constants (GHZ): 10.22434 10.22434 5.11217 Zero-point vibrational energy 31359.4 (Joules/Mol) 7.49508 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 694.87 730.91 730.91 1493.74 1946.46 (Kelvin) 1946.46 Zero-point correction= 0.011944 (Hartree/Particle) Thermal correction to Energy= 0.015500 Thermal correction to Enthalpy= 0.016444 Thermal correction to Gibbs Free Energy= -0.012779 Sum of electronic and zero-point Energies= -623.888482 Sum of electronic and thermal Energies= -623.884926 Sum of electronic and thermal Enthalpies= -623.883982 Sum of electronic and thermal Free Energies= -623.913205 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 9.726 10.299 61.506 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.051 Rotational 0.889 2.981 20.352 Vibrational 7.949 4.338 2.103 Vibration 1 0.839 1.288 0.702 Vibration 2 0.863 1.232 0.638 Vibration 3 0.863 1.232 0.638 Q Log10(Q) Ln(Q) Total Bot 0.755178D+06 5.878049 13.534708 Total V=0 0.235496D+12 11.371984 26.184961 Vib (Bot) 0.429470D-05 -5.367067 -12.358129 Vib (Bot) 1 0.345413D+00 -0.461661 -1.063014 Vib (Bot) 2 0.321219D+00 -0.493199 -1.135633 Vib (Bot) 3 0.321218D+00 -0.493200 -1.135636 Vib (V=0) 0.133927D+01 0.126868 0.292124 Vib (V=0) 1 0.110771D+01 0.044426 0.102294 Vib (V=0) 2 0.109429D+01 0.039133 0.090106 Vib (V=0) 3 0.109429D+01 0.039133 0.090106 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281020D+08 7.448737 17.151351 Rotational 0.625719D+04 3.796379 8.741486 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000000 0.000000000 -0.000000000 2 8 -0.000000000 0.000000000 -0.000005211 3 8 -0.000004513 -0.000000000 0.000002606 4 8 0.000004513 0.000000000 0.000002606 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005211 RMS 0.000002606 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005211 RMS 0.000003412 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 R3 A1 A2 R1 0.63999 R2 0.00622 0.63999 R3 0.00622 0.00622 0.63999 A1 0.01330 0.01330 -0.02660 0.18018 A2 0.01330 -0.02660 0.01330 -0.09009 0.18018 A3 -0.02660 0.01330 0.01330 -0.09009 -0.09009 D1 0.00000 -0.00000 -0.00000 0.00000 -0.00000 A3 D1 A3 0.18018 D1 -0.00000 0.10384 ITU= 0 Eigenvalues --- 0.10384 0.26594 0.26595 0.63810 0.63810 Eigenvalues --- 0.65243 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000523 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.40D-11 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71240 -0.00001 0.00000 -0.00001 -0.00001 2.71239 R2 2.71240 -0.00001 0.00000 -0.00001 -0.00001 2.71239 R3 2.71240 -0.00001 0.00000 -0.00001 -0.00001 2.71239 A1 2.09440 0.00000 0.00000 -0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 -0.00000 0.00000 2.09440 A3 2.09440 -0.00000 0.00000 0.00000 0.00000 2.09440 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000008 0.001800 YES RMS Displacement 0.000005 0.001200 YES Predicted change in Energy=-6.244247D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4353 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4353 -DE/DX = 0.0 ! ! R3 R(1,4) 1.4353 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.0 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.0 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Dipole is zero, so no output in dipole orientation. ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.000000D+00 0.000000D+00 0.000000D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.000000D+00 0.000000D+00 0.000000D+00 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 0.267855D+02 0.396920D+01 0.441634D+01 aniso 0.138025D+02 0.204532D+01 0.227572D+01 xx 0.313865D+02 0.465099D+01 0.517493D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.175838D+02 0.260566D+01 0.289919D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.313862D+02 0.465096D+01 0.517489D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\O3S1\ESSELMAN\04-Jun-20 26\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2 d,p) Freq\\O3S sulfur trioxide\\0,1\S,0.,0.,0.\O,0.,0.,1.4353389206\O, 1.2430399683,0.,-0.7176694603\O,-1.2430399683,0.,-0.7176694603\\Versio n=ES64L-G16RevC.01\State=1-A1'\HF=-623.9004262\RMSD=8.007e-10\RMSF=2.6 06e-06\ZeroPoint=0.0119442\Thermal=0.0155001\ETot=-623.8849261\HTot=-6 23.8839819\GTot=-623.9132054\Dipole=0.,0.,0.\DipoleDeriv=2.0914828,0., 0.,0.,0.7787068,0.,0.,0.,2.091447,-0.5026442,0.,0.,0.,-0.2595729,0.,0. ,0.,-0.8916309,-0.7944018,0.,0.1684458,0.,-0.2595699,0.,0.1684422,0.,- 0.5998995,-0.7944018,0.,-0.1684458,0.,-0.2595699,0.,-0.1684422,0.,-0.5 998995\Polar=31.3864638,0.,17.5838497,0.,0.,31.3862369\Quadrupole=-1.5 017221,3.0034441,-1.5017221,0.,0.,0.\PG=D03H [O(S1),3C2(O1)]\NImag=0\\ 1.03955804,0.,0.16936884,0.,0.,1.03954397,-0.08473532,0.,0.,0.07346787 ,0.,-0.05645648,0.,0.,0.01879831,0.,0.,-0.60829981,0.,0.,0.63999449,-0 .47741003,0.,0.22670860,0.00563337,0.,-0.00196961,0.49836284,0.,-0.056 45633,0.,0.,0.01882908,0.,0.,0.01879831,0.22671167,0.,-0.21562426,0.03 917468,0.,-0.01584698,-0.24531322,0.,0.21509953,-0.47741003,0.,-0.2267 0860,0.00563337,0.,0.00196961,-0.02658716,0.,-0.02057215,0.49836284,0. ,-0.05645633,0.,0.,0.01882908,0.,0.,0.01882908,0.,0.,0.01879831,-0.226 71167,0.,-0.21562426,-0.03917468,0.,-0.01584698,0.02057215,0.,0.016373 55,0.24531322,0.,0.21509953\\0.,0.,0.,0.,0.,0.00000521,0.00000451,0.,- 0.00000261,-0.00000451,0.,-0.00000261\\\@ The archive entry for this job was punched. MARY HAD A LITTLE LAMB HIS FEET WERE BLACK AS SOOT, AND EVERYWHERE THAT MARY WENT HIS SOOTY FOOT HE PUT. -- NONAME Job cpu time: 0 days 0 hours 1 minutes 12.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Jun 4 15:36:50 2026.