Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/402295/Gau-21272.inp" -scrdir="/scratch/webmo-13362/402295/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 21273. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 29-Aug-2019 ****************************************** %NProcShared=7 Will use up to 7 processors via shared memory. -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------- SCl6 (oct) ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S Cl 1 B1 Cl 1 B2 2 A1 Cl 1 B3 2 A2 3 D1 0 Cl 1 B4 3 A3 2 D2 0 Cl 1 B5 2 A4 3 D3 0 Cl 1 B6 2 A5 3 D4 0 Variables: B1 2.01 B2 2.01 B3 2.01 B4 2.01 B5 2.01 B6 2.01 A1 90. A2 90. A3 90. A4 90. A5 90. D1 -90. D2 -180. D3 90. D4 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.01 estimate D2E/DX2 ! ! R2 R(1,3) 2.01 estimate D2E/DX2 ! ! R3 R(1,4) 2.01 estimate D2E/DX2 ! ! R4 R(1,5) 2.01 estimate D2E/DX2 ! ! R5 R(1,6) 2.01 estimate D2E/DX2 ! ! R6 R(1,7) 2.01 estimate D2E/DX2 ! ! A1 A(2,1,3) 90.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 90.0 estimate D2E/DX2 ! ! A3 A(2,1,6) 90.0 estimate D2E/DX2 ! ! A4 A(2,1,7) 90.0 estimate D2E/DX2 ! ! A5 A(3,1,4) 90.0 estimate D2E/DX2 ! ! A6 A(3,1,5) 90.0 estimate D2E/DX2 ! ! A7 A(3,1,6) 90.0 estimate D2E/DX2 ! ! A8 A(4,1,5) 90.0 estimate D2E/DX2 ! ! A9 A(4,1,7) 90.0 estimate D2E/DX2 ! ! A10 A(5,1,6) 90.0 estimate D2E/DX2 ! ! A11 A(5,1,7) 90.0 estimate D2E/DX2 ! ! A12 A(6,1,7) 90.0 estimate D2E/DX2 ! ! A13 L(2,1,5,3,-1) 180.0 estimate D2E/DX2 ! ! A14 L(3,1,7,2,-1) 180.0 estimate D2E/DX2 ! ! A15 L(4,1,6,2,-1) 180.0 estimate D2E/DX2 ! ! A16 L(2,1,5,3,-2) 180.0 estimate D2E/DX2 ! ! A17 L(3,1,7,2,-2) 180.0 estimate D2E/DX2 ! ! A18 L(4,1,6,2,-2) 180.0 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 90.0 estimate D2E/DX2 ! ! D2 D(2,1,6,3) -90.0 estimate D2E/DX2 ! ! D3 D(2,1,7,4) 90.0 estimate D2E/DX2 ! ! D4 D(2,1,7,6) -90.0 estimate D2E/DX2 ! ! D5 D(3,1,5,4) -90.0 estimate D2E/DX2 ! ! D6 D(3,1,6,5) -90.0 estimate D2E/DX2 ! ! D7 D(4,1,7,5) 90.0 estimate D2E/DX2 ! ! D8 D(5,1,7,6) 90.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 42 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 17 0 0.000000 0.000000 2.010000 3 17 0 2.010000 0.000000 0.000000 4 17 0 0.000000 2.010000 0.000000 5 17 0 0.000000 0.000000 -2.010000 6 17 0 0.000000 -2.010000 0.000000 7 17 0 -2.010000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 Cl 2.010000 0.000000 3 Cl 2.010000 2.842569 0.000000 4 Cl 2.010000 2.842569 2.842569 0.000000 5 Cl 2.010000 4.020000 2.842569 2.842569 0.000000 6 Cl 2.010000 2.842569 2.842569 4.020000 2.842569 7 Cl 2.010000 2.842569 4.020000 2.842569 2.842569 6 7 6 Cl 0.000000 7 Cl 2.842569 0.000000 Stoichiometry Cl6S Framework group OH[O(S),3C4(Cl.Cl)] Deg. of freedom 1 Full point group OH NOp 48 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.000000 2 17 0 0.000000 0.000000 2.010000 3 17 0 0.000000 2.010000 0.000000 4 17 0 -2.010000 0.000000 0.000000 5 17 0 0.000000 0.000000 -2.010000 6 17 0 2.010000 0.000000 0.000000 7 17 0 0.000000 -2.010000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8943010 0.8943010 0.8943010 Standard basis: 6-31G(d) (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 10 symmetry adapted cartesian basis functions of B1G symmetry. There are 10 symmetry adapted cartesian basis functions of B2G symmetry. There are 10 symmetry adapted cartesian basis functions of B3G symmetry. There are 3 symmetry adapted cartesian basis functions of AU symmetry. There are 21 symmetry adapted cartesian basis functions of B1U symmetry. There are 21 symmetry adapted cartesian basis functions of B2U symmetry. There are 21 symmetry adapted cartesian basis functions of B3U symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 10 symmetry adapted basis functions of B1G symmetry. There are 10 symmetry adapted basis functions of B2G symmetry. There are 10 symmetry adapted basis functions of B3G symmetry. There are 3 symmetry adapted basis functions of AU symmetry. There are 21 symmetry adapted basis functions of B1U symmetry. There are 21 symmetry adapted basis functions of B2U symmetry. There are 21 symmetry adapted basis functions of B3U symmetry. 133 basis functions, 364 primitive gaussians, 133 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1189.3972065820 Hartrees. NAtoms= 7 NActive= 7 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= 133 RedAO= T EigKep= 1.27D-02 NBF= 37 10 10 10 3 21 21 21 NBsUse= 133 1.00D-06 EigRej= -1.00D+00 NBFU= 37 10 10 10 3 21 21 21 ExpMin= 1.17D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (EG) (EG) (T1U) (T1U) (T1U) (A1G) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (A1G) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T1U) (T1U) (T1U) (T1G) (T1G) (T1G) (T2G) (T2G) (T2G) (T2U) (T2U) (T2U) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T2U) (T2U) (T2U) (T1U) (T1U) (T1U) (T1G) (T1G) (T1G) Virtual (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (T1U) (T1U) (T1U) (EG) (EG) (T1G) (T1G) (T1G) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (A2U) (EU) (EU) (T2G) (T2G) (T2G) (A2G) (A1G) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (EG) (EG) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (A1G) (A1G) (T1U) (T1U) (T1U) (EG) (EG) The electronic state of the initial guess is 1-A1G. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -3159.09816810 A.U. after 13 cycles NFock= 13 Conv=0.14D-08 -V/T= 2.0024 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (EG) (EG) (T1U) (T1U) (T1U) (A1G) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (A1G) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T1U) (T1U) (T1U) (T1G) (T1G) (T1G) (T2G) (T2G) (T2G) (T2U) (T2U) (T2U) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) Virtual (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (EG) (EG) (T2G) (T2G) (T2G) (T1G) (T1G) (T1G) (EG) (EG) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (A2U) (A1G) (EU) (EU) (T2G) (T2G) (T2G) (A2G) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (A1G) (A1G) (T1U) (T1U) (T1U) (EG) (EG) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -101.57658-101.57658-101.57658-101.57658-101.57658 Alpha occ. eigenvalues -- -101.57658 -89.20397 -9.49938 -9.49938 -9.49938 Alpha occ. eigenvalues -- -9.49938 -9.49938 -9.49936 -8.23570 -7.26453 Alpha occ. eigenvalues -- -7.26445 -7.26445 -7.26445 -7.26445 -7.26445 Alpha occ. eigenvalues -- -7.25193 -7.25193 -7.25193 -7.25192 -7.25192 Alpha occ. eigenvalues -- -7.25192 -7.25192 -7.25192 -7.25192 -7.25191 Alpha occ. eigenvalues -- -7.25191 -7.25191 -6.19909 -6.19909 -6.19909 Alpha occ. eigenvalues -- -1.10031 -0.91146 -0.91146 -0.91146 -0.84331 Alpha occ. eigenvalues -- -0.84331 -0.72084 -0.57293 -0.57293 -0.57293 Alpha occ. eigenvalues -- -0.43842 -0.43842 -0.43842 -0.39675 -0.39675 Alpha occ. eigenvalues -- -0.35710 -0.35710 -0.35710 -0.35316 -0.35316 Alpha occ. eigenvalues -- -0.35316 -0.30710 -0.30710 -0.30710 Alpha virt. eigenvalues -- -0.19462 -0.06068 -0.06068 -0.06068 0.24263 Alpha virt. eigenvalues -- 0.31425 0.31425 0.31425 0.32002 0.32002 Alpha virt. eigenvalues -- 0.36338 0.36952 0.36952 0.36952 0.37748 Alpha virt. eigenvalues -- 0.37748 0.37748 0.42783 0.42783 0.42783 Alpha virt. eigenvalues -- 0.45785 0.45785 0.45785 0.45800 0.45800 Alpha virt. eigenvalues -- 0.48794 0.48794 0.48794 0.50350 0.50350 Alpha virt. eigenvalues -- 0.50350 0.59233 0.59233 0.71861 0.71861 Alpha virt. eigenvalues -- 0.71861 0.78728 0.78728 0.78728 0.82027 Alpha virt. eigenvalues -- 0.82756 0.82862 0.82862 0.83609 0.83609 Alpha virt. eigenvalues -- 0.83609 0.83903 0.89900 0.89900 0.89900 Alpha virt. eigenvalues -- 0.92470 0.92470 0.92470 0.95050 0.95050 Alpha virt. eigenvalues -- 0.95050 0.98148 0.98148 1.11593 1.11593 Alpha virt. eigenvalues -- 1.11593 1.25613 1.25613 1.25613 1.26769 Alpha virt. eigenvalues -- 1.35903 1.35903 3.68072 4.17985 4.23500 Alpha virt. eigenvalues -- 4.23500 4.23500 4.24324 4.24324 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.660841 0.069233 0.069233 0.069233 0.069233 0.069233 2 Cl 0.069233 17.296569 -0.098497 -0.098497 0.015479 -0.098497 3 Cl 0.069233 -0.098497 17.296569 -0.098497 -0.098497 -0.098497 4 Cl 0.069233 -0.098497 -0.098497 17.296569 -0.098497 0.015479 5 Cl 0.069233 0.015479 -0.098497 -0.098497 17.296569 -0.098497 6 Cl 0.069233 -0.098497 -0.098497 0.015479 -0.098497 17.296569 7 Cl 0.069233 -0.098497 0.015479 -0.098497 -0.098497 -0.098497 7 1 S 0.069233 2 Cl -0.098497 3 Cl 0.015479 4 Cl -0.098497 5 Cl -0.098497 6 Cl -0.098497 7 Cl 17.296569 Mulliken charges: 1 1 S -0.076237 2 Cl 0.012706 3 Cl 0.012706 4 Cl 0.012706 5 Cl 0.012706 6 Cl 0.012706 7 Cl 0.012706 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.076237 2 Cl 0.012706 3 Cl 0.012706 4 Cl 0.012706 5 Cl 0.012706 6 Cl 0.012706 7 Cl 0.012706 Electronic spatial extent (au): = 1668.3110 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= -88.1940 YY= -88.1940 ZZ= -88.1940 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -652.2025 YYYY= -652.2025 ZZZZ= -652.2025 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -238.4298 XXZZ= -238.4298 YYZZ= -238.4298 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.189397206582D+03 E-N=-9.884191910178D+03 KE= 3.151521301067D+03 Symmetry AG KE= 1.388151173571D+03 Symmetry B1G KE= 9.180233216111D+01 Symmetry B2G KE= 9.180233216111D+01 Symmetry B3G KE= 9.180233216111D+01 Symmetry AU KE= 1.492146707628D-19 Symmetry B1U KE= 4.959877103375D+02 Symmetry B2U KE= 4.959877103375D+02 Symmetry B3U KE= 4.959877103375D+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 0.000000000 0.000000000 0.000000000 2 17 0.000000000 0.000000000 0.074824636 3 17 0.074824636 0.000000000 0.000000000 4 17 0.000000000 0.074824636 0.000000000 5 17 0.000000000 0.000000000 -0.074824636 6 17 0.000000000 -0.074824636 0.000000000 7 17 -0.074824636 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.074824636 RMS 0.039995450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.074824636 RMS 0.032400018 Search for a local minimum. Step number 1 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.07826 0.08669 0.08669 0.09950 0.10058 Eigenvalues --- 0.12752 0.12752 0.18773 0.21677 0.33469 Eigenvalues --- 0.33469 0.33469 0.33469 0.33469 0.33469 RFO step: Lambda=-8.08412214D-02 EMin= 7.82595994D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.680 Iteration 1 RMS(Cart)= 0.05303301 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.65D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.79835 0.07482 0.00000 0.12247 0.12247 3.92082 R2 3.79835 0.07482 0.00000 0.12247 0.12247 3.92082 R3 3.79835 0.07482 0.00000 0.12247 0.12247 3.92082 R4 3.79835 0.07482 0.00000 0.12247 0.12247 3.92082 R5 3.79835 0.07482 0.00000 0.12247 0.12247 3.92082 R6 3.79835 0.07482 0.00000 0.12247 0.12247 3.92082 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A5 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A9 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A10 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A11 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A12 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D2 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D4 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D5 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D6 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 Item Value Threshold Converged? Maximum Force 0.074825 0.000450 NO RMS Force 0.032400 0.000300 NO Maximum Displacement 0.122474 0.001800 NO RMS Displacement 0.053033 0.001200 NO Predicted change in Energy=-3.992344D-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 17 0 0.000000 0.000000 2.074811 3 17 0 2.074811 0.000000 0.000000 4 17 0 0.000000 2.074811 0.000000 5 17 0 0.000000 0.000000 -2.074811 6 17 0 0.000000 -2.074811 0.000000 7 17 0 -2.074811 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 Cl 2.074811 0.000000 3 Cl 2.074811 2.934225 0.000000 4 Cl 2.074811 2.934225 2.934225 0.000000 5 Cl 2.074811 4.149621 2.934225 2.934225 0.000000 6 Cl 2.074811 2.934225 2.934225 4.149621 2.934225 7 Cl 2.074811 2.934225 4.149621 2.934225 2.934225 6 7 6 Cl 0.000000 7 Cl 2.934225 0.000000 Stoichiometry Cl6S Framework group OH[O(S),3C4(Cl.Cl)] Deg. of freedom 1 Full point group OH NOp 48 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.000000 2 17 0 0.000000 0.000000 2.074811 3 17 0 0.000000 2.074811 0.000000 4 17 0 -2.074811 0.000000 0.000000 5 17 0 0.000000 0.000000 -2.074811 6 17 0 2.074811 0.000000 0.000000 7 17 0 0.000000 -2.074811 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8393032 0.8393032 0.8393032 Standard basis: 6-31G(d) (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 10 symmetry adapted cartesian basis functions of B1G symmetry. There are 10 symmetry adapted cartesian basis functions of B2G symmetry. There are 10 symmetry adapted cartesian basis functions of B3G symmetry. There are 3 symmetry adapted cartesian basis functions of AU symmetry. There are 21 symmetry adapted cartesian basis functions of B1U symmetry. There are 21 symmetry adapted cartesian basis functions of B2U symmetry. There are 21 symmetry adapted cartesian basis functions of B3U symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 10 symmetry adapted basis functions of B1G symmetry. There are 10 symmetry adapted basis functions of B2G symmetry. There are 10 symmetry adapted basis functions of B3G symmetry. There are 3 symmetry adapted basis functions of AU symmetry. There are 21 symmetry adapted basis functions of B1U symmetry. There are 21 symmetry adapted basis functions of B2U symmetry. There are 21 symmetry adapted basis functions of B3U symmetry. 133 basis functions, 364 primitive gaussians, 133 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1152.2440947994 Hartrees. NAtoms= 7 NActive= 7 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= 133 RedAO= T EigKep= 1.66D-02 NBF= 37 10 10 10 3 21 21 21 NBsUse= 133 1.00D-06 EigRej= -1.00D+00 NBFU= 37 10 10 10 3 21 21 21 Initial guess from the checkpoint file: "/scratch/webmo-13362/402295/Gau-21273.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 (EG) (EG) (T1U) (T1U) (T1U) (A1G) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (A1G) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T1U) (T1U) (T1U) (T1G) (T1G) (T1G) (T2G) (T2G) (T2G) (T2U) (T2U) (T2U) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) Virtual (A1G) (A1G) (EG) (EG) (A1G) (EG) (EG) (A1G) (EG) (EG) (A1G) (EG) (EG) (A1G) (EG) (EG) (EG) (EG) (A2G) (A1G) (T2G) (T2G) (T1G) (T2G) (T1G) (T2G) (T2G) (T2G) (T1G) (T2G) (T1G) (T2G) (T2G) (T2G) (T1G) (T2G) (T1G) (T2G) (A2U) (EU) (EU) (T1U) (T1U) (T1U) (T2U) (T1U) (T1U) (T1U) (T2U) (T1U) (T2U) (T1U) (T1U) (T1U) (T1U) (T2U) (T1U) (T1U) (T1U) (T2U) (T1U) (T2U) (T1U) (T1U) (T1U) (T1U) (T2U) (T1U) (T1U) (T1U) (T2U) (T1U) (T2U) (T1U) ExpMin= 1.17D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -3159.14069080 A.U. after 11 cycles NFock= 11 Conv=0.95D-08 -V/T= 2.0026 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 17 0.000000000 0.000000000 0.042520546 3 17 0.042520546 0.000000000 0.000000000 4 17 0.000000000 0.042520546 0.000000000 5 17 0.000000000 0.000000000 -0.042520546 6 17 0.000000000 -0.042520546 0.000000000 7 17 -0.042520546 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.042520546 RMS 0.022728188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042520546 RMS 0.018411937 Search for a local minimum. Step number 2 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.25D-02 DEPred=-3.99D-02 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.07D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 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)= 0.08660254 RMS(Int)= 0.01946348 Iteration 2 RMS(Cart)= 0.01946348 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.09D-17 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.92082 0.04252 0.24495 0.00000 0.24495 4.16577 R2 3.92082 0.04252 0.24495 0.00000 0.24495 4.16577 R3 3.92082 0.04252 0.24495 0.00000 0.24495 4.16577 R4 3.92082 0.04252 0.24495 0.00000 0.24495 4.16577 R5 3.92082 0.04252 0.24495 0.00000 0.24495 4.16577 R6 3.92082 0.04252 0.24495 0.00000 0.24495 4.16577 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A5 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A9 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A10 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A11 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A12 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D2 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D4 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D5 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D6 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 Item Value Threshold Converged? Maximum Force 0.042521 0.000450 NO RMS Force 0.018412 0.000300 NO Maximum Displacement 0.244949 0.001800 NO RMS Displacement 0.106066 0.001200 NO Predicted change in Energy=-1.501506D-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 17 0 0.000000 0.000000 2.204432 3 17 0 2.204432 0.000000 0.000000 4 17 0 0.000000 2.204432 0.000000 5 17 0 0.000000 0.000000 -2.204432 6 17 0 0.000000 -2.204432 0.000000 7 17 0 -2.204432 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 Cl 2.204432 0.000000 3 Cl 2.204432 3.117538 0.000000 4 Cl 2.204432 3.117538 3.117538 0.000000 5 Cl 2.204432 4.408864 3.117538 3.117538 0.000000 6 Cl 2.204432 3.117538 3.117538 4.408864 3.117538 7 Cl 2.204432 3.117538 4.408864 3.117538 3.117538 6 7 6 Cl 0.000000 7 Cl 3.117538 0.000000 Stoichiometry Cl6S Framework group OH[O(S),3C4(Cl.Cl)] Deg. of freedom 1 Full point group OH NOp 48 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.000000 2 17 0 0.000000 0.000000 2.204432 3 17 0 0.000000 2.204432 0.000000 4 17 0 -2.204432 0.000000 0.000000 5 17 0 0.000000 0.000000 -2.204432 6 17 0 2.204432 0.000000 0.000000 7 17 0 0.000000 -2.204432 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7435024 0.7435024 0.7435024 Standard basis: 6-31G(d) (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 10 symmetry adapted cartesian basis functions of B1G symmetry. There are 10 symmetry adapted cartesian basis functions of B2G symmetry. There are 10 symmetry adapted cartesian basis functions of B3G symmetry. There are 3 symmetry adapted cartesian basis functions of AU symmetry. There are 21 symmetry adapted cartesian basis functions of B1U symmetry. There are 21 symmetry adapted cartesian basis functions of B2U symmetry. There are 21 symmetry adapted cartesian basis functions of B3U symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 10 symmetry adapted basis functions of B1G symmetry. There are 10 symmetry adapted basis functions of B2G symmetry. There are 10 symmetry adapted basis functions of B3G symmetry. There are 3 symmetry adapted basis functions of AU symmetry. There are 21 symmetry adapted basis functions of B1U symmetry. There are 21 symmetry adapted basis functions of B2U symmetry. There are 21 symmetry adapted basis functions of B3U symmetry. 133 basis functions, 364 primitive gaussians, 133 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1084.4917208902 Hartrees. NAtoms= 7 NActive= 7 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= 133 RedAO= T EigKep= 2.60D-02 NBF= 37 10 10 10 3 21 21 21 NBsUse= 133 1.00D-06 EigRej= -1.00D+00 NBFU= 37 10 10 10 3 21 21 21 Initial guess from the checkpoint file: "/scratch/webmo-13362/402295/Gau-21273.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 (EG) (EG) (T1U) (T1U) (T1U) (A1G) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (A1G) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T1U) (T1U) (T1U) (T1G) (T1G) (T1G) (T2U) (T2U) (T2U) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) Virtual (A1G) (A1G) (EG) (EG) (A1G) (A1G) (EG) (EG) (EG) (EG) (A1G) (EG) (EG) (EG) (EG) (EG) (EG) (A2G) (A1G) (A1G) (T2G) (T2G) (T1G) (T2G) (T1G) (T2G) (T2G) (T2G) (T1G) (T2G) (T1G) (T2G) (T2G) (T2G) (T1G) (T2G) (T1G) (T2G) (A2U) (EU) (EU) (T1U) (T1U) (T1U) (T2U) (T1U) (T1U) (T2U) (T1U) (T2U) (T1U) (T1U) (T1U) (T1U) (T1U) (T2U) (T1U) (T1U) (T2U) (T1U) (T2U) (T1U) (T1U) (T1U) (T1U) (T1U) (T2U) (T1U) (T1U) (T2U) (T1U) (T2U) (T1U) (T1U) ExpMin= 1.17D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -3159.16975405 A.U. after 13 cycles NFock= 13 Conv=0.25D-08 -V/T= 2.0030 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 17 0.000000000 0.000000000 0.001363593 3 17 0.001363593 0.000000000 0.000000000 4 17 0.000000000 0.001363593 0.000000000 5 17 0.000000000 0.000000000 -0.001363593 6 17 0.000000000 -0.001363593 0.000000000 7 17 -0.001363593 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001363593 RMS 0.000728871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001363593 RMS 0.000590453 Search for a local minimum. Step number 3 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07826 0.08669 0.08669 0.09950 0.10058 Eigenvalues --- 0.12752 0.12752 0.16802 0.18773 0.21677 Eigenvalues --- 0.33469 0.33469 0.33469 0.33469 0.33469 RFO step: Lambda= 0.00000000D+00 EMin= 7.82595994D-02 Quartic linear search produced a step of 0.04815. Iteration 1 RMS(Cart)= 0.00510664 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.02D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.16577 0.00136 0.01179 0.00000 0.01179 4.17757 R2 4.16577 0.00136 0.01179 0.00000 0.01179 4.17757 R3 4.16577 0.00136 0.01179 0.00000 0.01179 4.17757 R4 4.16577 0.00136 0.01179 0.00000 0.01179 4.17757 R5 4.16577 0.00136 0.01179 0.00000 0.01179 4.17757 R6 4.16577 0.00136 0.01179 0.00000 0.01179 4.17757 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A5 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A9 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A10 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A11 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A12 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D2 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D4 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D5 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D6 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 Item Value Threshold Converged? Maximum Force 0.001364 0.000450 NO RMS Force 0.000590 0.000300 NO Maximum Displacement 0.011793 0.001800 NO RMS Displacement 0.005107 0.001200 NO Predicted change in Energy=-2.638088D-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 17 0 0.000000 0.000000 2.210673 3 17 0 2.210673 0.000000 0.000000 4 17 0 0.000000 2.210673 0.000000 5 17 0 0.000000 0.000000 -2.210673 6 17 0 0.000000 -2.210673 0.000000 7 17 0 -2.210673 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 Cl 2.210673 0.000000 3 Cl 2.210673 3.126364 0.000000 4 Cl 2.210673 3.126364 3.126364 0.000000 5 Cl 2.210673 4.421346 3.126364 3.126364 0.000000 6 Cl 2.210673 3.126364 3.126364 4.421346 3.126364 7 Cl 2.210673 3.126364 4.421346 3.126364 3.126364 6 7 6 Cl 0.000000 7 Cl 3.126364 0.000000 Stoichiometry Cl6S Framework group OH[O(S),3C4(Cl.Cl)] Deg. of freedom 1 Full point group OH NOp 48 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.000000 2 17 0 0.000000 0.000000 2.210673 3 17 0 0.000000 2.210673 0.000000 4 17 0 -2.210673 0.000000 0.000000 5 17 0 0.000000 0.000000 -2.210673 6 17 0 2.210673 0.000000 0.000000 7 17 0 0.000000 -2.210673 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7393105 0.7393105 0.7393105 Standard basis: 6-31G(d) (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 10 symmetry adapted cartesian basis functions of B1G symmetry. There are 10 symmetry adapted cartesian basis functions of B2G symmetry. There are 10 symmetry adapted cartesian basis functions of B3G symmetry. There are 3 symmetry adapted cartesian basis functions of AU symmetry. There are 21 symmetry adapted cartesian basis functions of B1U symmetry. There are 21 symmetry adapted cartesian basis functions of B2U symmetry. There are 21 symmetry adapted cartesian basis functions of B3U symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 10 symmetry adapted basis functions of B1G symmetry. There are 10 symmetry adapted basis functions of B2G symmetry. There are 10 symmetry adapted basis functions of B3G symmetry. There are 3 symmetry adapted basis functions of AU symmetry. There are 21 symmetry adapted basis functions of B1U symmetry. There are 21 symmetry adapted basis functions of B2U symmetry. There are 21 symmetry adapted basis functions of B3U symmetry. 133 basis functions, 364 primitive gaussians, 133 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1081.4301963637 Hartrees. NAtoms= 7 NActive= 7 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= 133 RedAO= T EigKep= 2.63D-02 NBF= 37 10 10 10 3 21 21 21 NBsUse= 133 1.00D-06 EigRej= -1.00D+00 NBFU= 37 10 10 10 3 21 21 21 Initial guess from the checkpoint file: "/scratch/webmo-13362/402295/Gau-21273.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 (EG) (EG) (A1G) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (A1G) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) Virtual (A1G) (A1G) (EG) (EG) (A1G) (A1G) (EG) (EG) (EG) (EG) (A1G) (EG) (EG) (EG) (EG) (EG) (EG) (A2G) (A1G) (A1G) (T2G) (T2G) (T1G) (T2G) (T1G) (T2G) (T2G) (T2G) (T1G) (T2G) (T1G) (T2G) (T2G) (T2G) (T1G) (T2G) (T1G) (T2G) (A2U) (EU) (EU) (T1U) (T1U) (T1U) (T2U) (T1U) (T1U) (T2U) (T1U) (T2U) (T1U) (T1U) (T1U) (T1U) (T1U) (T2U) (T1U) (T1U) (T2U) (T1U) (T2U) (T1U) (T1U) (T1U) (T1U) (T1U) (T2U) (T1U) (T1U) (T2U) (T1U) (T2U) (T1U) (T1U) 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) = -3159.16980129 A.U. after 7 cycles NFock= 7 Conv=0.78D-08 -V/T= 2.0030 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 17 0.000000000 0.000000000 -0.000021084 3 17 -0.000021084 0.000000000 0.000000000 4 17 0.000000000 -0.000021084 0.000000000 5 17 0.000000000 0.000000000 0.000021084 6 17 0.000000000 0.000021084 0.000000000 7 17 0.000021084 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021084 RMS 0.000011270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021084 RMS 0.000009129 Search for a local minimum. Step number 4 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -4.72D-05 DEPred=-2.64D-05 R= 1.79D+00 TightC=F SS= 1.41D+00 RLast= 2.89D-02 DXNew= 8.4853D-01 8.6663D-02 Trust test= 1.79D+00 RLast= 2.89D-02 DXMaxT set to 5.05D-01 ITU= 1 0 1 0 Eigenvalues --- 0.07826 0.08669 0.08669 0.09950 0.10058 Eigenvalues --- 0.11741 0.12752 0.12752 0.18773 0.21677 Eigenvalues --- 0.33469 0.33469 0.33469 0.33469 0.33469 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.98477 0.01523 Iteration 1 RMS(Cart)= 0.00007776 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.40D-12 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.17757 -0.00002 -0.00018 0.00000 -0.00018 4.17739 R2 4.17757 -0.00002 -0.00018 0.00000 -0.00018 4.17739 R3 4.17757 -0.00002 -0.00018 0.00000 -0.00018 4.17739 R4 4.17757 -0.00002 -0.00018 0.00000 -0.00018 4.17739 R5 4.17757 -0.00002 -0.00018 0.00000 -0.00018 4.17739 R6 4.17757 -0.00002 -0.00018 0.00000 -0.00018 4.17739 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A5 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A9 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A10 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A11 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A12 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D2 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D4 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D5 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D6 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000180 0.001800 YES RMS Displacement 0.000078 0.001200 YES Predicted change in Energy=-1.135784D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2107 -DE/DX = 0.0 ! ! R2 R(1,3) 2.2107 -DE/DX = 0.0 ! ! R3 R(1,4) 2.2107 -DE/DX = 0.0 ! ! R4 R(1,5) 2.2107 -DE/DX = 0.0 ! ! R5 R(1,6) 2.2107 -DE/DX = 0.0 ! ! R6 R(1,7) 2.2107 -DE/DX = 0.0 ! ! A1 A(2,1,3) 90.0 -DE/DX = 0.0 ! ! A2 A(2,1,4) 90.0 -DE/DX = 0.0 ! ! A3 A(2,1,6) 90.0 -DE/DX = 0.0 ! ! A4 A(2,1,7) 90.0 -DE/DX = 0.0 ! ! A5 A(3,1,4) 90.0 -DE/DX = 0.0 ! ! A6 A(3,1,5) 90.0 -DE/DX = 0.0 ! ! A7 A(3,1,6) 90.0 -DE/DX = 0.0 ! ! A8 A(4,1,5) 90.0 -DE/DX = 0.0 ! ! A9 A(4,1,7) 90.0 -DE/DX = 0.0 ! ! A10 A(5,1,6) 90.0 -DE/DX = 0.0 ! ! A11 A(5,1,7) 90.0 -DE/DX = 0.0 ! ! A12 A(6,1,7) 90.0 -DE/DX = 0.0 ! ! A13 L(2,1,5,3,-1) 180.0 -DE/DX = 0.0 ! ! A14 L(3,1,7,2,-1) 180.0 -DE/DX = 0.0 ! ! A15 L(4,1,6,2,-1) 180.0 -DE/DX = 0.0 ! ! A16 L(2,1,5,3,-2) 180.0 -DE/DX = 0.0 ! ! A17 L(3,1,7,2,-2) 180.0 -DE/DX = 0.0 ! ! A18 L(4,1,6,2,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 90.0 -DE/DX = 0.0 ! ! D2 D(2,1,6,3) -90.0 -DE/DX = 0.0 ! ! D3 D(2,1,7,4) 90.0 -DE/DX = 0.0 ! ! D4 D(2,1,7,6) -90.0 -DE/DX = 0.0 ! ! D5 D(3,1,5,4) -90.0 -DE/DX = 0.0 ! ! D6 D(3,1,6,5) -90.0 -DE/DX = 0.0 ! ! D7 D(4,1,7,5) 90.0 -DE/DX = 0.0 ! ! D8 D(5,1,7,6) 90.0 -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 17 0 0.000000 0.000000 2.210673 3 17 0 2.210673 0.000000 0.000000 4 17 0 0.000000 2.210673 0.000000 5 17 0 0.000000 0.000000 -2.210673 6 17 0 0.000000 -2.210673 0.000000 7 17 0 -2.210673 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 Cl 2.210673 0.000000 3 Cl 2.210673 3.126364 0.000000 4 Cl 2.210673 3.126364 3.126364 0.000000 5 Cl 2.210673 4.421346 3.126364 3.126364 0.000000 6 Cl 2.210673 3.126364 3.126364 4.421346 3.126364 7 Cl 2.210673 3.126364 4.421346 3.126364 3.126364 6 7 6 Cl 0.000000 7 Cl 3.126364 0.000000 Stoichiometry Cl6S Framework group OH[O(S),3C4(Cl.Cl)] Deg. of freedom 1 Full point group OH NOp 48 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.000000 2 17 0 0.000000 0.000000 2.210673 3 17 0 0.000000 2.210673 0.000000 4 17 0 -2.210673 0.000000 0.000000 5 17 0 0.000000 0.000000 -2.210673 6 17 0 2.210673 0.000000 0.000000 7 17 0 0.000000 -2.210673 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7393105 0.7393105 0.7393105 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (EG) (EG) (A1G) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (A1G) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) Virtual (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (T1U) (T1U) (T1U) (EG) (EG) (T1G) (T1G) (T1G) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T2U) (T2U) (T2U) (A2U) (EU) (EU) (A2G) (T2G) (T2G) (T2G) (T2U) (T2U) (T2U) (T2G) (T2G) (T2G) (T1G) (T1G) (T1G) (EG) (EG) (T1U) (T1U) (T1U) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (A1G) (A1G) (T1U) (T1U) (T1U) (EG) (EG) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -101.59139-101.59139-101.59139-101.59139-101.59139 Alpha occ. eigenvalues -- -101.59139 -89.19770 -9.50859 -9.50859 -9.50858 Alpha occ. eigenvalues -- -9.50858 -9.50858 -9.50855 -8.22907 -7.27458 Alpha occ. eigenvalues -- -7.27455 -7.27455 -7.27454 -7.27454 -7.27454 Alpha occ. eigenvalues -- -7.26144 -7.26144 -7.26144 -7.26143 -7.26143 Alpha occ. eigenvalues -- -7.26143 -7.26143 -7.26143 -7.26143 -7.26142 Alpha occ. eigenvalues -- -7.26142 -7.26142 -6.19215 -6.19215 -6.19215 Alpha occ. eigenvalues -- -1.01044 -0.87099 -0.87099 -0.87099 -0.83869 Alpha occ. eigenvalues -- -0.83869 -0.74745 -0.54605 -0.54605 -0.54605 Alpha occ. eigenvalues -- -0.40551 -0.40551 -0.40551 -0.38362 -0.38362 Alpha occ. eigenvalues -- -0.35574 -0.35574 -0.35574 -0.35335 -0.35335 Alpha occ. eigenvalues -- -0.35335 -0.32498 -0.32498 -0.32498 Alpha virt. eigenvalues -- -0.25931 -0.13718 -0.13718 -0.13718 0.23145 Alpha virt. eigenvalues -- 0.30318 0.30318 0.30318 0.34164 0.34164 Alpha virt. eigenvalues -- 0.34164 0.34942 0.35073 0.35073 0.36266 Alpha virt. eigenvalues -- 0.36266 0.36266 0.46724 0.46724 0.46724 Alpha virt. eigenvalues -- 0.47156 0.47156 0.47156 0.49696 0.49696 Alpha virt. eigenvalues -- 0.53482 0.53482 0.53482 0.57016 0.57016 Alpha virt. eigenvalues -- 0.57016 0.57517 0.57517 0.65106 0.65106 Alpha virt. eigenvalues -- 0.65106 0.65769 0.80211 0.80211 0.80211 Alpha virt. eigenvalues -- 0.82951 0.83088 0.83088 0.83308 0.83363 Alpha virt. eigenvalues -- 0.83363 0.83363 0.86334 0.86334 0.86334 Alpha virt. eigenvalues -- 0.86398 0.86398 0.86398 0.87271 0.87271 Alpha virt. eigenvalues -- 0.87271 0.88360 0.88360 0.99327 0.99327 Alpha virt. eigenvalues -- 0.99327 1.18740 1.18740 1.20965 1.20965 Alpha virt. eigenvalues -- 1.20965 1.25395 3.74472 4.10831 4.22015 Alpha virt. eigenvalues -- 4.22015 4.22015 4.23521 4.23521 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.496371 0.077637 0.077637 0.077637 0.077637 0.077637 2 Cl 0.077637 17.149812 -0.057449 -0.057449 0.008646 -0.057449 3 Cl 0.077637 -0.057449 17.149812 -0.057449 -0.057449 -0.057449 4 Cl 0.077637 -0.057449 -0.057449 17.149812 -0.057449 0.008646 5 Cl 0.077637 0.008646 -0.057449 -0.057449 17.149812 -0.057449 6 Cl 0.077637 -0.057449 -0.057449 0.008646 -0.057449 17.149812 7 Cl 0.077637 -0.057449 0.008646 -0.057449 -0.057449 -0.057449 7 1 S 0.077637 2 Cl -0.057449 3 Cl 0.008646 4 Cl -0.057449 5 Cl -0.057449 6 Cl -0.057449 7 Cl 17.149812 Mulliken charges: 1 1 S 0.037806 2 Cl -0.006301 3 Cl -0.006301 4 Cl -0.006301 5 Cl -0.006301 6 Cl -0.006301 7 Cl -0.006301 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.037806 2 Cl -0.006301 3 Cl -0.006301 4 Cl -0.006301 5 Cl -0.006301 6 Cl -0.006301 7 Cl -0.006301 Electronic spatial extent (au): = 1978.4797 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= -88.9380 YY= -88.9380 ZZ= -88.9380 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -767.3947 YYYY= -767.3947 ZZZZ= -767.3947 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -284.0119 XXZZ= -284.0119 YYZZ= -284.0119 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.081430196364D+03 E-N=-9.666919789375D+03 KE= 3.149691577670D+03 Symmetry AG KE= 1.387838886042D+03 Symmetry B1G KE= 9.166273906689D+01 Symmetry B2G KE= 9.166273906689D+01 Symmetry B3G KE= 9.166273906689D+01 Symmetry AU KE=-1.063872076892D-19 Symmetry B1U KE= 4.956214914758D+02 Symmetry B2U KE= 4.956214914758D+02 Symmetry B3U KE= 4.956214914758D+02 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 Cl,1,B1 Cl,1,B2,2,A1 Cl,1,B3,2,A2,3,D1,0 Cl,1,B4,3,A3,2,D2,0 Cl,1,B5,2,A4,3,D3,0 Cl,1,B6,2,A5,3,D4,0 Variables: B1=2.21067286 B2=2.21067286 B3=2.21067286 B4=2.21067286 B5=2.21067286 B6=2.21067286 A1=90. A2=90. A3=90. A4=90. A5=90. D1=-90. D2=180. D3=90. D4=180. 1\1\GINC-COMPUTE-0-5\FOpt\RB3LYP\6-31G(d)\Cl6S1\ZDANOVSKAIA\29-Aug-201 9\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\SCl6 (oct)\\0,1\S,0 .,0.,0.\Cl,0.,0.,2.2106728601\Cl,2.2106728601,0.,0.\Cl,0.,2.2106728601 ,0.\Cl,0.,0.,-2.2106728601\Cl,0.,-2.2106728601,0.\Cl,-2.2106728601,0., 0.\\Version=EM64L-G09RevD.01\State=1-A1G\HF=-3159.1698013\RMSD=7.769e- 09\RMSF=1.127e-05\Dipole=0.,0.,0.\Quadrupole=0.,0.,0.,0.,0.,0.\PG=OH [ O(S1),3C4(Cl1.Cl1)]\\@ THE WISE MAN HAS THE POWER TO REASON AWAY WHAT A FOOL BELIEVES. - DOOBIE BROTHERS Job cpu time: 0 days 0 hours 1 minutes 24.9 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Aug 29 08:35:46 2019. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/402295/Gau-21273.chk" ---------- SCl6 (oct) ---------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. S,0,0.,0.,0. Cl,0,0.,0.,2.2106728601 Cl,0,2.2106728601,0.,0. Cl,0,0.,2.2106728601,0. Cl,0,0.,0.,-2.2106728601 Cl,0,0.,-2.2106728601,0. Cl,0,-2.2106728601,0.,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2107 calculate D2E/DX2 analytically ! ! R2 R(1,3) 2.2107 calculate D2E/DX2 analytically ! ! R3 R(1,4) 2.2107 calculate D2E/DX2 analytically ! ! R4 R(1,5) 2.2107 calculate D2E/DX2 analytically ! ! R5 R(1,6) 2.2107 calculate D2E/DX2 analytically ! ! R6 R(1,7) 2.2107 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 90.0 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 90.0 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 90.0 calculate D2E/DX2 analytically ! ! A4 A(2,1,7) 90.0 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 90.0 calculate D2E/DX2 analytically ! ! A6 A(3,1,5) 90.0 calculate D2E/DX2 analytically ! ! A7 A(3,1,6) 90.0 calculate D2E/DX2 analytically ! ! A8 A(4,1,5) 90.0 calculate D2E/DX2 analytically ! ! A9 A(4,1,7) 90.0 calculate D2E/DX2 analytically ! ! A10 A(5,1,6) 90.0 calculate D2E/DX2 analytically ! ! A11 A(5,1,7) 90.0 calculate D2E/DX2 analytically ! ! A12 A(6,1,7) 90.0 calculate D2E/DX2 analytically ! ! A13 L(2,1,5,3,-1) 180.0 calculate D2E/DX2 analytically ! ! A14 L(3,1,7,2,-1) 180.0 calculate D2E/DX2 analytically ! ! A15 L(4,1,6,2,-1) 180.0 calculate D2E/DX2 analytically ! ! A16 L(2,1,5,3,-2) 180.0 calculate D2E/DX2 analytically ! ! A17 L(3,1,7,2,-2) 180.0 calculate D2E/DX2 analytically ! ! A18 L(4,1,6,2,-2) 180.0 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) 90.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,6,3) -90.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,7,4) 90.0 calculate D2E/DX2 analytically ! ! D4 D(2,1,7,6) -90.0 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,4) -90.0 calculate D2E/DX2 analytically ! ! D6 D(3,1,6,5) -90.0 calculate D2E/DX2 analytically ! ! D7 D(4,1,7,5) 90.0 calculate D2E/DX2 analytically ! ! D8 D(5,1,7,6) 90.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.000000 2 17 0 0.000000 0.000000 2.210673 3 17 0 2.210673 0.000000 0.000000 4 17 0 0.000000 2.210673 0.000000 5 17 0 0.000000 0.000000 -2.210673 6 17 0 0.000000 -2.210673 0.000000 7 17 0 -2.210673 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 Cl 2.210673 0.000000 3 Cl 2.210673 3.126364 0.000000 4 Cl 2.210673 3.126364 3.126364 0.000000 5 Cl 2.210673 4.421346 3.126364 3.126364 0.000000 6 Cl 2.210673 3.126364 3.126364 4.421346 3.126364 7 Cl 2.210673 3.126364 4.421346 3.126364 3.126364 6 7 6 Cl 0.000000 7 Cl 3.126364 0.000000 Stoichiometry Cl6S Framework group OH[O(S),3C4(Cl.Cl)] Deg. of freedom 1 Full point group OH NOp 48 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.000000 2 17 0 0.000000 0.000000 2.210673 3 17 0 0.000000 2.210673 0.000000 4 17 0 -2.210673 0.000000 0.000000 5 17 0 0.000000 0.000000 -2.210673 6 17 0 2.210673 0.000000 0.000000 7 17 0 0.000000 -2.210673 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7393105 0.7393105 0.7393105 Standard basis: 6-31G(d) (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 10 symmetry adapted cartesian basis functions of B1G symmetry. There are 10 symmetry adapted cartesian basis functions of B2G symmetry. There are 10 symmetry adapted cartesian basis functions of B3G symmetry. There are 3 symmetry adapted cartesian basis functions of AU symmetry. There are 21 symmetry adapted cartesian basis functions of B1U symmetry. There are 21 symmetry adapted cartesian basis functions of B2U symmetry. There are 21 symmetry adapted cartesian basis functions of B3U symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 10 symmetry adapted basis functions of B1G symmetry. There are 10 symmetry adapted basis functions of B2G symmetry. There are 10 symmetry adapted basis functions of B3G symmetry. There are 3 symmetry adapted basis functions of AU symmetry. There are 21 symmetry adapted basis functions of B1U symmetry. There are 21 symmetry adapted basis functions of B2U symmetry. There are 21 symmetry adapted basis functions of B3U symmetry. 133 basis functions, 364 primitive gaussians, 133 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1081.4301963637 Hartrees. NAtoms= 7 NActive= 7 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= 133 RedAO= T EigKep= 2.63D-02 NBF= 37 10 10 10 3 21 21 21 NBsUse= 133 1.00D-06 EigRej= -1.00D+00 NBFU= 37 10 10 10 3 21 21 21 Initial guess from the checkpoint file: "/scratch/webmo-13362/402295/Gau-21273.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 (EG) (EG) (A1G) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (A1G) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) Virtual (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (T1U) (T1U) (T1U) (EG) (EG) (T1G) (T1G) (T1G) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T2U) (T2U) (T2U) (A2U) (EU) (EU) (A2G) (T2G) (T2G) (T2G) (T2U) (T2U) (T2U) (T2G) (T2G) (T2G) (T1G) (T1G) (T1G) (EG) (EG) (T1U) (T1U) (T1U) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (A1G) (A1G) (T1U) (T1U) (T1U) (EG) (EG) 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) = -3159.16980129 A.U. after 1 cycles NFock= 1 Conv=0.81D-09 -V/T= 2.0030 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 133 NBasis= 133 NAE= 59 NBE= 59 NFC= 0 NFV= 0 NROrb= 133 NOA= 59 NOB= 59 NVA= 74 NVB= 74 **** Warning!!: The smallest alpha delta epsilon is 0.65669591D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 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=1111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 4.85D-14 1.11D-08 XBig12= 1.74D+02 9.83D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 4.85D-14 1.11D-08 XBig12= 2.89D+01 1.42D+00. 9 vectors produced by pass 2 Test12= 4.85D-14 1.11D-08 XBig12= 4.26D+00 1.22D+00. 9 vectors produced by pass 3 Test12= 4.85D-14 1.11D-08 XBig12= 2.13D-01 1.99D-01. 9 vectors produced by pass 4 Test12= 4.85D-14 1.11D-08 XBig12= 1.42D-03 1.40D-02. 9 vectors produced by pass 5 Test12= 4.85D-14 1.11D-08 XBig12= 1.16D-05 1.09D-03. 9 vectors produced by pass 6 Test12= 4.85D-14 1.11D-08 XBig12= 5.21D-07 1.34D-04. 9 vectors produced by pass 7 Test12= 4.85D-14 1.11D-08 XBig12= 9.35D-09 2.55D-05. 6 vectors produced by pass 8 Test12= 4.85D-14 1.11D-08 XBig12= 8.23D-10 5.82D-06. 4 vectors produced by pass 9 Test12= 4.85D-14 1.11D-08 XBig12= 1.14D-11 9.81D-07. 1 vectors produced by pass 10 Test12= 4.85D-14 1.11D-08 XBig12= 6.32D-14 5.63D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 83 with 9 vectors. Isotropic polarizability for W= 0.000000 103.88 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 (EG) (EG) (A1G) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (A1G) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) Virtual (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (T1U) (T1U) (T1U) (EG) (EG) (T1G) (T1G) (T1G) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T2U) (T2U) (T2U) (A2U) (EU) (EU) (A2G) (T2G) (T2G) (T2G) (T2U) (T2U) (T2U) (T2G) (T2G) (T2G) (T1G) (T1G) (T1G) (EG) (EG) (T1U) (T1U) (T1U) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (A1G) (A1G) (T1U) (T1U) (T1U) (EG) (EG) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -101.59139-101.59139-101.59139-101.59139-101.59139 Alpha occ. eigenvalues -- -101.59139 -89.19770 -9.50859 -9.50859 -9.50858 Alpha occ. eigenvalues -- -9.50858 -9.50858 -9.50855 -8.22907 -7.27458 Alpha occ. eigenvalues -- -7.27455 -7.27455 -7.27454 -7.27454 -7.27454 Alpha occ. eigenvalues -- -7.26144 -7.26144 -7.26144 -7.26143 -7.26143 Alpha occ. eigenvalues -- -7.26143 -7.26143 -7.26143 -7.26143 -7.26142 Alpha occ. eigenvalues -- -7.26142 -7.26142 -6.19215 -6.19215 -6.19215 Alpha occ. eigenvalues -- -1.01044 -0.87099 -0.87099 -0.87099 -0.83869 Alpha occ. eigenvalues -- -0.83869 -0.74745 -0.54605 -0.54605 -0.54605 Alpha occ. eigenvalues -- -0.40551 -0.40551 -0.40551 -0.38362 -0.38362 Alpha occ. eigenvalues -- -0.35574 -0.35574 -0.35574 -0.35335 -0.35335 Alpha occ. eigenvalues -- -0.35335 -0.32498 -0.32498 -0.32498 Alpha virt. eigenvalues -- -0.25931 -0.13718 -0.13718 -0.13718 0.23145 Alpha virt. eigenvalues -- 0.30318 0.30318 0.30318 0.34164 0.34164 Alpha virt. eigenvalues -- 0.34164 0.34942 0.35073 0.35073 0.36266 Alpha virt. eigenvalues -- 0.36266 0.36266 0.46724 0.46724 0.46724 Alpha virt. eigenvalues -- 0.47156 0.47156 0.47156 0.49696 0.49696 Alpha virt. eigenvalues -- 0.53482 0.53482 0.53482 0.57016 0.57016 Alpha virt. eigenvalues -- 0.57016 0.57517 0.57517 0.65106 0.65106 Alpha virt. eigenvalues -- 0.65106 0.65769 0.80211 0.80211 0.80211 Alpha virt. eigenvalues -- 0.82951 0.83088 0.83088 0.83308 0.83363 Alpha virt. eigenvalues -- 0.83363 0.83363 0.86334 0.86334 0.86334 Alpha virt. eigenvalues -- 0.86398 0.86398 0.86398 0.87271 0.87271 Alpha virt. eigenvalues -- 0.87271 0.88360 0.88360 0.99327 0.99327 Alpha virt. eigenvalues -- 0.99327 1.18740 1.18740 1.20965 1.20965 Alpha virt. eigenvalues -- 1.20965 1.25395 3.74472 4.10831 4.22015 Alpha virt. eigenvalues -- 4.22015 4.22015 4.23521 4.23521 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.496371 0.077637 0.077637 0.077637 0.077637 0.077637 2 Cl 0.077637 17.149812 -0.057449 -0.057449 0.008646 -0.057449 3 Cl 0.077637 -0.057449 17.149812 -0.057449 -0.057449 -0.057449 4 Cl 0.077637 -0.057449 -0.057449 17.149812 -0.057449 0.008646 5 Cl 0.077637 0.008646 -0.057449 -0.057449 17.149812 -0.057449 6 Cl 0.077637 -0.057449 -0.057449 0.008646 -0.057449 17.149812 7 Cl 0.077637 -0.057449 0.008646 -0.057449 -0.057449 -0.057449 7 1 S 0.077637 2 Cl -0.057449 3 Cl 0.008646 4 Cl -0.057449 5 Cl -0.057449 6 Cl -0.057449 7 Cl 17.149812 Mulliken charges: 1 1 S 0.037806 2 Cl -0.006301 3 Cl -0.006301 4 Cl -0.006301 5 Cl -0.006301 6 Cl -0.006301 7 Cl -0.006301 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.037806 2 Cl -0.006301 3 Cl -0.006301 4 Cl -0.006301 5 Cl -0.006301 6 Cl -0.006301 7 Cl -0.006301 APT charges: 1 1 S 2.335444 2 Cl -0.389241 3 Cl -0.389241 4 Cl -0.389241 5 Cl -0.389241 6 Cl -0.389241 7 Cl -0.389241 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 2.335444 2 Cl -0.389241 3 Cl -0.389241 4 Cl -0.389241 5 Cl -0.389241 6 Cl -0.389241 7 Cl -0.389241 Electronic spatial extent (au): = 1978.4797 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= -88.9380 YY= -88.9380 ZZ= -88.9380 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -767.3948 YYYY= -767.3948 ZZZZ= -767.3948 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -284.0119 XXZZ= -284.0119 YYZZ= -284.0119 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.081430196364D+03 E-N=-9.666919787419D+03 KE= 3.149691577525D+03 Symmetry AG KE= 1.387838886038D+03 Symmetry B1G KE= 9.166273905291D+01 Symmetry B2G KE= 9.166273905291D+01 Symmetry B3G KE= 9.166273905291D+01 Symmetry AU KE= 6.462425309398D-20 Symmetry B1U KE= 4.956214914427D+02 Symmetry B2U KE= 4.956214914427D+02 Symmetry B3U KE= 4.956214914427D+02 Exact polarizability: 103.877 0.000 103.877 0.000 0.000 103.877 Approx polarizability: 190.992 0.000 190.992 0.000 0.000 190.992 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 --- -13.6029 -13.6029 -13.6029 0.0028 0.0033 0.0059 Low frequencies --- 147.9290 147.9290 147.9290 Diagonal vibrational polarizability: 37.1370114 37.1370114 37.1370114 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 T2U T2U T2U Frequencies -- 147.9290 147.9290 147.9290 Red. masses -- 34.9689 34.9689 34.9689 Frc consts -- 0.4509 0.4509 0.4509 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.50 0.00 0.50 0.00 0.00 0.01 0.00 0.00 3 17 0.00 0.00 0.00 -0.50 0.00 -0.01 -0.01 0.00 0.50 4 17 0.00 -0.50 0.00 0.00 0.00 0.01 0.00 0.00 -0.50 5 17 0.00 0.50 0.00 0.50 0.00 0.00 0.01 0.00 0.00 6 17 0.00 -0.50 0.00 0.00 0.00 0.01 0.00 0.00 -0.50 7 17 0.00 0.00 0.00 -0.50 0.00 -0.01 -0.01 0.00 0.50 4 5 6 T2G T2G T2G Frequencies -- 218.2966 218.2966 218.2966 Red. masses -- 34.9689 34.9689 34.9689 Frc consts -- 0.9818 0.9818 0.9818 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.50 0.00 0.00 0.00 0.03 0.00 0.00 0.50 0.00 3 17 0.00 0.00 0.00 0.50 0.00 0.03 -0.03 0.00 0.50 4 17 0.00 0.00 -0.50 0.00 -0.50 0.00 0.00 0.03 0.00 5 17 -0.50 0.00 0.00 0.00 -0.03 0.00 0.00 -0.50 0.00 6 17 0.00 0.00 0.50 0.00 0.50 0.00 0.00 -0.03 0.00 7 17 0.00 0.00 0.00 -0.50 0.00 -0.03 0.03 0.00 -0.50 7 8 9 EG EG T1U Frequencies -- 239.0568 239.0568 250.4399 Red. masses -- 34.9689 34.9689 34.8900 Frc consts -- 1.1774 1.1774 1.2893 IR Inten -- 0.0000 0.0000 1.5892 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.14 0.00 0.08 2 17 0.00 0.00 0.41 0.00 0.00 -0.40 0.27 0.00 0.28 3 17 0.00 0.14 0.00 0.00 0.56 0.00 0.27 0.00 -0.16 4 17 0.56 0.00 0.00 0.15 0.00 0.00 -0.47 0.00 -0.16 5 17 0.00 0.00 -0.41 0.00 0.00 0.40 0.27 0.00 0.28 6 17 -0.56 0.00 0.00 -0.15 0.00 0.00 -0.47 0.00 -0.16 7 17 0.00 -0.14 0.00 0.00 -0.56 0.00 0.27 0.00 -0.16 10 11 12 T1U T1U A1G Frequencies -- 250.4399 250.4399 295.4262 Red. masses -- 34.8900 34.8900 34.9689 Frc consts -- 1.2893 1.2893 1.7982 IR Inten -- 1.5892 1.5892 0.0000 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.16 0.00 0.08 0.00 0.14 0.00 0.00 0.00 2 17 0.00 -0.31 0.01 -0.16 0.01 0.47 0.00 0.00 -0.41 3 17 0.00 0.54 0.00 -0.16 -0.01 -0.27 0.00 -0.41 0.00 4 17 0.01 -0.31 0.00 0.28 0.01 -0.27 0.41 0.00 0.00 5 17 0.00 -0.31 0.01 -0.16 0.01 0.47 0.00 0.00 0.41 6 17 0.01 -0.31 0.00 0.28 0.01 -0.27 -0.41 0.00 0.00 7 17 0.00 0.54 0.00 -0.16 -0.01 -0.27 0.00 0.41 0.00 13 14 15 T1U T1U T1U Frequencies -- 387.2615 387.2615 387.2615 Red. masses -- 32.4062 32.4062 32.4062 Frc consts -- 2.8634 2.8634 2.8634 IR Inten -- 203.1580 203.1580 203.1580 Atom AN X Y Z X Y Z X Y Z 1 16 0.64 0.11 0.65 0.45 0.60 -0.54 -0.49 0.70 0.36 2 17 -0.07 -0.01 -0.17 -0.05 -0.06 0.14 0.05 -0.07 -0.09 3 17 -0.07 -0.03 -0.07 -0.05 -0.15 0.06 0.05 -0.18 -0.04 4 17 -0.16 -0.01 -0.07 -0.11 -0.06 0.06 0.12 -0.07 -0.04 5 17 -0.07 -0.01 -0.17 -0.05 -0.06 0.14 0.05 -0.07 -0.09 6 17 -0.16 -0.01 -0.07 -0.11 -0.06 0.06 0.12 -0.07 -0.04 7 17 -0.07 -0.03 -0.07 -0.05 -0.15 0.06 0.05 -0.18 -0.04 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 17 and mass 34.96885 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 17 and mass 34.96885 Atom 5 has atomic number 17 and mass 34.96885 Atom 6 has atomic number 17 and mass 34.96885 Atom 7 has atomic number 17 and mass 34.96885 Molecular mass: 241.78519 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2441.114061 2441.114061 2441.114061 X 0.447214 0.894427 0.000000 Y 0.894427 -0.447214 0.000000 Z 0.000000 0.000000 1.000000 This molecule is a spherical top. Rotational symmetry number 24. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.03548 0.03548 0.03548 Rotational constants (GHZ): 0.73931 0.73931 0.73931 Zero-point vibrational energy 22641.2 (Joules/Mol) 5.41139 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 212.84 212.84 212.84 314.08 314.08 (Kelvin) 314.08 343.95 343.95 360.33 360.33 360.33 425.05 557.18 557.18 557.18 Zero-point correction= 0.008624 (Hartree/Particle) Thermal correction to Energy= 0.018848 Thermal correction to Enthalpy= 0.019792 Thermal correction to Gibbs Free Energy= -0.025051 Sum of electronic and zero-point Energies= -3159.161178 Sum of electronic and thermal Energies= -3159.150953 Sum of electronic and thermal Enthalpies= -3159.150009 Sum of electronic and thermal Free Energies= -3159.194852 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 11.827 32.138 94.381 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.350 Rotational 0.889 2.981 24.738 Vibrational 10.050 26.176 27.293 Vibration 1 0.617 1.905 2.699 Vibration 2 0.617 1.905 2.699 Vibration 3 0.617 1.905 2.699 Vibration 4 0.646 1.813 1.973 Vibration 5 0.646 1.813 1.973 Vibration 6 0.646 1.813 1.973 Vibration 7 0.657 1.781 1.810 Vibration 8 0.657 1.781 1.810 Vibration 9 0.663 1.762 1.727 Vibration 10 0.663 1.762 1.727 Vibration 11 0.663 1.762 1.727 Vibration 12 0.690 1.682 1.443 Vibration 13 0.756 1.497 1.011 Vibration 14 0.756 1.497 1.011 Vibration 15 0.756 1.497 1.011 Q Log10(Q) Ln(Q) Total Bot 0.333122D+12 11.522603 26.531775 Total V=0 0.308442D+16 15.489174 35.665140 Vib (Bot) 0.396266D-01 -1.402014 -3.228256 Vib (Bot) 1 0.137153D+01 0.137206 0.315928 Vib (Bot) 2 0.137153D+01 0.137206 0.315928 Vib (Bot) 3 0.137153D+01 0.137206 0.315928 Vib (Bot) 4 0.906768D+00 -0.042504 -0.097868 Vib (Bot) 5 0.906768D+00 -0.042504 -0.097868 Vib (Bot) 6 0.906768D+00 -0.042504 -0.097868 Vib (Bot) 7 0.820579D+00 -0.085880 -0.197745 Vib (Bot) 8 0.820579D+00 -0.085880 -0.197745 Vib (Bot) 9 0.779153D+00 -0.108377 -0.249548 Vib (Bot) 10 0.779153D+00 -0.108377 -0.249548 Vib (Bot) 11 0.779153D+00 -0.108377 -0.249548 Vib (Bot) 12 0.645384D+00 -0.190181 -0.437909 Vib (Bot) 13 0.464498D+00 -0.333016 -0.766798 Vib (Bot) 14 0.464498D+00 -0.333016 -0.766798 Vib (Bot) 15 0.464498D+00 -0.333016 -0.766798 Vib (V=0) 0.366908D+03 2.564557 5.905110 Vib (V=0) 1 0.195983D+01 0.292218 0.672857 Vib (V=0) 2 0.195983D+01 0.292218 0.672857 Vib (V=0) 3 0.195983D+01 0.292218 0.672857 Vib (V=0) 4 0.153548D+01 0.186246 0.428846 Vib (V=0) 5 0.153548D+01 0.186246 0.428846 Vib (V=0) 6 0.153548D+01 0.186246 0.428846 Vib (V=0) 7 0.146091D+01 0.164624 0.379060 Vib (V=0) 8 0.146091D+01 0.164624 0.379060 Vib (V=0) 9 0.142579D+01 0.154054 0.354723 Vib (V=0) 10 0.142579D+01 0.154054 0.354723 Vib (V=0) 11 0.142579D+01 0.154054 0.354723 Vib (V=0) 12 0.131641D+01 0.119390 0.274906 Vib (V=0) 13 0.118246D+01 0.072788 0.167601 Vib (V=0) 14 0.118246D+01 0.072788 0.167601 Vib (V=0) 15 0.118246D+01 0.072788 0.167601 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.147775D+09 8.169600 18.811199 Rotational 0.568876D+05 4.755017 10.948832 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000000 0.000000000 0.000000000 2 17 0.000000000 0.000000000 -0.000021087 3 17 -0.000021087 0.000000000 0.000000000 4 17 0.000000000 -0.000021087 0.000000000 5 17 0.000000000 0.000000000 0.000021087 6 17 0.000000000 0.000021087 0.000000000 7 17 0.000021087 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021087 RMS 0.000011271 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021087 RMS 0.000009131 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. ITU= 0 Eigenvalues --- 0.04429 0.04546 0.04659 0.07563 0.07563 Eigenvalues --- 0.08110 0.09244 0.10266 0.11550 0.13187 Eigenvalues --- 0.13756 0.15231 0.17885 0.21565 0.24120 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007906 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.65D-12 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.17757 -0.00002 0.00000 -0.00018 -0.00018 4.17738 R2 4.17757 -0.00002 0.00000 -0.00018 -0.00018 4.17738 R3 4.17757 -0.00002 0.00000 -0.00018 -0.00018 4.17738 R4 4.17757 -0.00002 0.00000 -0.00018 -0.00018 4.17738 R5 4.17757 -0.00002 0.00000 -0.00018 -0.00018 4.17738 R6 4.17757 -0.00002 0.00000 -0.00018 -0.00018 4.17738 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A5 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A9 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A10 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A11 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A12 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D2 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D4 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D5 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D6 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000183 0.001800 YES RMS Displacement 0.000079 0.001200 YES Predicted change in Energy=-1.154955D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2107 -DE/DX = 0.0 ! ! R2 R(1,3) 2.2107 -DE/DX = 0.0 ! ! R3 R(1,4) 2.2107 -DE/DX = 0.0 ! ! R4 R(1,5) 2.2107 -DE/DX = 0.0 ! ! R5 R(1,6) 2.2107 -DE/DX = 0.0 ! ! R6 R(1,7) 2.2107 -DE/DX = 0.0 ! ! A1 A(2,1,3) 90.0 -DE/DX = 0.0 ! ! A2 A(2,1,4) 90.0 -DE/DX = 0.0 ! ! A3 A(2,1,6) 90.0 -DE/DX = 0.0 ! ! A4 A(2,1,7) 90.0 -DE/DX = 0.0 ! ! A5 A(3,1,4) 90.0 -DE/DX = 0.0 ! ! A6 A(3,1,5) 90.0 -DE/DX = 0.0 ! ! A7 A(3,1,6) 90.0 -DE/DX = 0.0 ! ! A8 A(4,1,5) 90.0 -DE/DX = 0.0 ! ! A9 A(4,1,7) 90.0 -DE/DX = 0.0 ! ! A10 A(5,1,6) 90.0 -DE/DX = 0.0 ! ! A11 A(5,1,7) 90.0 -DE/DX = 0.0 ! ! A12 A(6,1,7) 90.0 -DE/DX = 0.0 ! ! A13 L(2,1,5,3,-1) 180.0 -DE/DX = 0.0 ! ! A14 L(3,1,7,2,-1) 180.0 -DE/DX = 0.0 ! ! A15 L(4,1,6,2,-1) 180.0 -DE/DX = 0.0 ! ! A16 L(2,1,5,3,-2) 180.0 -DE/DX = 0.0 ! ! A17 L(3,1,7,2,-2) 180.0 -DE/DX = 0.0 ! ! A18 L(4,1,6,2,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 90.0 -DE/DX = 0.0 ! ! D2 D(2,1,6,3) -90.0 -DE/DX = 0.0 ! ! D3 D(2,1,7,4) 90.0 -DE/DX = 0.0 ! ! D4 D(2,1,7,6) -90.0 -DE/DX = 0.0 ! ! D5 D(3,1,5,4) -90.0 -DE/DX = 0.0 ! ! D6 D(3,1,6,5) -90.0 -DE/DX = 0.0 ! ! D7 D(4,1,7,5) 90.0 -DE/DX = 0.0 ! ! D8 D(5,1,7,6) 90.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-5\Freq\RB3LYP\6-31G(d)\Cl6S1\ZDANOVSKAIA\29-Aug-201 9\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) F req\\SCl6 (oct)\\0,1\S,0.,0.,0.\Cl,0.,0.,2.2106728601\Cl,2.2106728601, 0.,0.\Cl,0.,2.2106728601,0.\Cl,0.,0.,-2.2106728601\Cl,0.,-2.2106728601 ,0.\Cl,-2.2106728601,0.,0.\\Version=EM64L-G09RevD.01\State=1-A1G\HF=-3 159.1698013\RMSD=8.064e-10\RMSF=1.127e-05\ZeroPoint=0.0086236\Thermal= 0.0188482\Dipole=0.,0.,0.\DipoleDeriv=2.3354442,0.,0.,0.,2.3354442,0., 0.,0.,2.3354442,-0.1914033,0.,0.,0.,-0.1914033,0.,0.,0.,-0.7849154,-0. 7849154,0.,0.,0.,-0.1914033,0.,0.,0.,-0.1914033,-0.1914033,0.,0.,0.,-0 .7849154,0.,0.,0.,-0.1914033,-0.1914033,0.,0.,0.,-0.1914033,0.,0.,0.,- 0.7849154,-0.1914033,0.,0.,0.,-0.7849154,0.,0.,0.,-0.1914033,-0.784915 4,0.,0.,0.,-0.1914033,0.,0.,0.,-0.1914033\Polar=103.8773862,0.,103.877 3862,0.,0.,103.8773862\PG=OH [O(S1),3C4(Cl1.Cl1)]\NImag=0\\0.15491665, 0.,0.15491665,0.,0.,0.15491665,-0.02094050,0.,0.,0.03280483,0.,-0.0209 4050,0.,0.,0.03280483,0.,0.,-0.03557733,0.,0.,0.08075013,-0.03557733,0 .,0.,-0.00925153,0.,0.00664506,0.08075013,0.,-0.02094050,0.,0.,0.00262 121,0.,0.,0.03280483,0.,0.,-0.02094050,0.01582669,0.,-0.00925153,0.,0. ,0.03280483,-0.02094050,0.,0.,0.00262121,0.,0.,-0.00925153,0.01582669, 0.,0.03280483,0.,-0.03557733,0.,0.,-0.00925153,0.00664506,0.00664506,- 0.00925153,0.,0.,0.08075013,0.,0.,-0.02094050,0.,0.01582669,-0.0092515 3,0.,0.,0.00262121,0.,0.,0.03280483,-0.02094050,0.,0.,0.00139632,0.,0. ,-0.00925153,0.,-0.01582669,0.00262121,0.,0.,0.03280483,0.,-0.02094050 ,0.,0.,0.00139632,0.,0.,0.00262121,0.,0.,-0.00925153,-0.01582669,0.,0. 03280483,0.,0.,-0.03557733,0.,0.,-0.00816666,-0.00664506,0.,-0.0092515 3,0.,-0.00664506,-0.00925153,0.,0.,0.08075013,-0.02094050,0.,0.,0.0026 2121,0.,0.,-0.00925153,-0.01582669,0.,0.00139632,0.,0.,0.00262121,0.,0 .,0.03280483,0.,-0.03557733,0.,0.,-0.00925153,-0.00664506,-0.00664506, -0.00925153,0.,0.,-0.00816666,0.,0.,-0.00925153,0.00664506,0.,0.080750 13,0.,0.,-0.02094050,0.,-0.01582669,-0.00925153,0.,0.,0.00262121,0.,0. ,0.00139632,0.,0.01582669,-0.00925153,0.,0.,0.03280483,-0.03557733,0., 0.,-0.00925153,0.,-0.00664506,-0.00816666,0.,0.,-0.00925153,-0.0066450 6,0.,-0.00925153,0.,0.00664506,-0.00925153,0.00664506,0.,0.08075013,0. ,-0.02094050,0.,0.,0.00262121,0.,0.,0.00139632,0.,-0.01582669,-0.00925 153,0.,0.,0.00262121,0.,0.01582669,-0.00925153,0.,0.,0.03280483,0.,0., -0.02094050,-0.01582669,0.,-0.00925153,0.,0.,0.00139632,0.,0.,0.002621 21,0.01582669,0.,-0.00925153,0.,0.,0.00262121,0.,0.,0.03280483\\0.,0., 0.,0.,0.,0.00002109,0.00002109,0.,0.,0.,0.00002109,0.,0.,0.,-0.0000210 9,0.,-0.00002109,0.,-0.00002109,0.,0.\\\@ IT IS BY EATING THE LIGHT OF A STAR THAT WE EXIST, IN THE FINAL ANALYSIS, JUST AS IT IS BY PERCEIVING THE LIGHT OF STARS THAT WE DEFINE THE WORLD AROUND US. -- GILBERT GROSVENOR Job cpu time: 0 days 0 hours 1 minutes 15.2 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Aug 29 08:35:57 2019.