Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/402302/Gau-24376.inp" -scrdir="/scratch/webmo-13362/402302/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 24377. 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; ------------ SCl2F4 (cis) ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S Cl 1 B1 F 1 B2 2 A1 Cl 1 B3 2 A2 3 D1 0 F 1 B4 3 A3 2 D2 0 F 1 B5 2 A4 3 D3 0 F 1 B6 2 A5 3 D4 0 Variables: B1 2.21067 B2 2.21067 B3 2.21067 B4 2.21067 B5 2.21067 B6 2.21067 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) 2.2107 estimate D2E/DX2 ! ! R2 R(1,3) 2.2107 estimate D2E/DX2 ! ! R3 R(1,4) 2.2107 estimate D2E/DX2 ! ! R4 R(1,5) 2.2107 estimate D2E/DX2 ! ! R5 R(1,6) 2.2107 estimate D2E/DX2 ! ! R6 R(1,7) 2.2107 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 2.210673 3 9 0 2.210673 0.000000 0.000000 4 17 0 0.000000 2.210673 0.000000 5 9 0 0.000000 0.000000 -2.210673 6 9 0 0.000000 -2.210673 0.000000 7 9 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 F 2.210673 3.126364 0.000000 4 Cl 2.210673 3.126364 3.126364 0.000000 5 F 2.210673 4.421346 3.126364 3.126364 0.000000 6 F 2.210673 3.126364 3.126364 4.421346 3.126364 7 F 2.210673 3.126364 4.421346 3.126364 3.126364 6 7 6 F 0.000000 7 F 3.126364 0.000000 Stoichiometry Cl2F4S Framework group C2V[C2(S),SGV(Cl2F2),SGV'(F2)] Deg. of freedom 6 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.290825 2 17 0 0.000000 1.563182 -1.272357 3 9 0 2.210673 0.000000 0.290825 4 17 0 0.000000 -1.563182 -1.272357 5 9 0 0.000000 -1.563182 1.854006 6 9 0 0.000000 1.563182 1.854006 7 9 0 -2.210673 0.000000 0.290825 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1606639 1.1244756 0.9842403 Standard basis: 6-31G(d) (6D, 7F) There are 46 symmetry adapted cartesian basis functions of A1 symmetry. There are 14 symmetry adapted cartesian basis functions of A2 symmetry. There are 24 symmetry adapted cartesian basis functions of B1 symmetry. There are 33 symmetry adapted cartesian basis functions of B2 symmetry. There are 46 symmetry adapted basis functions of A1 symmetry. There are 14 symmetry adapted basis functions of A2 symmetry. There are 24 symmetry adapted basis functions of B1 symmetry. There are 33 symmetry adapted basis functions of B2 symmetry. 117 basis functions, 268 primitive gaussians, 117 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 587.2691932385 Hartrees. NAtoms= 7 NActive= 7 NUniq= 4 SFac= 3.06D+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= 117 RedAO= T EigKep= 9.16D-03 NBF= 46 14 24 33 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 46 14 24 33 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 (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A2) (B1) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (A2) (A1) Virtual (B2) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B1) (A2) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B1) (A2) (B1) (A1) (B2) (A2) (A1) (B1) (A2) (B2) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (A1) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=29981802. 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. EnCoef did 2 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 3 forward-backward iterations EnCoef did 2 forward-backward iterations EnCoef did 6 forward-backward iterations EnCoef did 3 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1717.48651374 A.U. after 25 cycles NFock= 25 Conv=0.51D-08 -V/T= 2.0046 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (A1) (B2) (A2) (B1) (B2) (A1) (B2) (A1) (B1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B1) (A2) (B2) Virtual (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A2) (B1) (A2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (A1) (B2) (B1) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B1) (A2) (B1) (B1) (A1) (A2) (B1) (B2) (A1) (A2) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (B1) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.64578-101.64578 -89.22892 -24.73033 -24.73033 Alpha occ. eigenvalues -- -24.72921 -24.72920 -9.56112 -9.56110 -8.25602 Alpha occ. eigenvalues -- -7.32782 -7.32782 -7.31395 -7.31395 -7.31357 Alpha occ. eigenvalues -- -7.31356 -6.21913 -6.21909 -6.21906 -1.14890 Alpha occ. eigenvalues -- -1.14071 -1.13852 -1.13791 -0.96503 -0.89426 Alpha occ. eigenvalues -- -0.80553 -0.54353 -0.53894 -0.51936 -0.42534 Alpha occ. eigenvalues -- -0.41767 -0.41696 -0.41260 -0.41028 -0.40230 Alpha occ. eigenvalues -- -0.40186 -0.40029 -0.39968 -0.39939 -0.39877 Alpha occ. eigenvalues -- -0.38827 -0.38580 -0.37764 Alpha virt. eigenvalues -- -0.32140 -0.22686 -0.19097 -0.18981 0.26910 Alpha virt. eigenvalues -- 0.30496 0.34066 0.34266 0.34371 0.37169 Alpha virt. eigenvalues -- 0.39420 0.39503 0.40042 0.45513 0.46507 Alpha virt. eigenvalues -- 0.51239 0.54658 0.55085 0.55974 0.56005 Alpha virt. eigenvalues -- 0.58049 0.78588 0.78781 0.78861 0.78876 Alpha virt. eigenvalues -- 0.79049 0.82106 0.83280 0.83383 0.99146 Alpha virt. eigenvalues -- 1.01463 1.07232 1.07819 1.11288 1.11963 Alpha virt. eigenvalues -- 1.15942 1.16542 1.19264 1.20160 1.21487 Alpha virt. eigenvalues -- 1.23446 1.27745 1.29510 1.47321 1.55547 Alpha virt. eigenvalues -- 1.61933 1.72151 1.82129 1.82219 1.82560 Alpha virt. eigenvalues -- 1.83088 1.83437 1.84342 1.84961 1.85044 Alpha virt. eigenvalues -- 1.85172 1.85208 1.85397 1.85621 1.85782 Alpha virt. eigenvalues -- 1.86471 1.88370 1.89558 2.00881 2.04608 Alpha virt. eigenvalues -- 2.06320 2.16349 3.56890 3.72073 3.73497 Alpha virt. eigenvalues -- 3.84372 3.99371 4.14467 4.18364 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 14.534740 0.098407 0.107194 0.098407 0.100981 0.100981 2 Cl 0.098407 16.950204 -0.011160 -0.057537 0.000720 -0.010926 3 F 0.107194 -0.011160 9.162435 -0.011160 -0.001929 -0.001929 4 Cl 0.098407 -0.057537 -0.011160 16.950204 -0.010926 0.000720 5 F 0.100981 0.000720 -0.001929 -0.010926 9.139239 -0.002114 6 F 0.100981 -0.010926 -0.001929 0.000720 -0.002114 9.139239 7 F 0.107194 -0.011160 0.000006 -0.011160 -0.001929 -0.001929 7 1 S 0.107194 2 Cl -0.011160 3 F 0.000006 4 Cl -0.011160 5 F -0.001929 6 F -0.001929 7 F 9.162435 Mulliken charges: 1 1 S 0.852097 2 Cl 0.041452 3 F -0.243459 4 Cl 0.041452 5 F -0.224042 6 F -0.224042 7 F -0.243459 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.852097 2 Cl 0.041452 3 F -0.243459 4 Cl 0.041452 5 F -0.224042 6 F -0.224042 7 F -0.243459 Electronic spatial extent (au): = 1326.8040 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -3.4632 Tot= 3.4632 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.1775 YY= -55.7176 ZZ= -57.4856 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3839 YY= 3.0760 ZZ= 1.3080 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 6.9570 XYY= 0.0000 XXY= 0.0000 XXZ= 5.1789 XZZ= 0.0000 YZZ= 0.0000 YYZ= -6.0677 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -343.0602 YYYY= -528.7139 ZZZZ= -486.8438 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -148.1658 XXZZ= -139.6425 YYZZ= -154.4039 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.872691932385D+02 E-N=-5.256394254070D+03 KE= 1.709617455793D+03 Symmetry A1 KE= 9.178654395476D+02 Symmetry A2 KE= 5.903803901571D+01 Symmetry B1 KE= 1.810079961996D+02 Symmetry B2 KE= 5.517059810298D+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 -0.018117162 -0.018117162 2 17 0.000000000 -0.009462022 -0.033683117 3 9 -0.071216965 -0.001199482 -0.001199482 4 17 0.000000000 -0.033683117 -0.009462022 5 9 0.000000000 -0.001241012 0.064902277 6 9 0.000000000 0.064902277 -0.001241012 7 9 0.071216965 -0.001199482 -0.001199482 ------------------------------------------------------------------- Cartesian Forces: Max 0.071216965 RMS 0.032132009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.071216965 RMS 0.025823892 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 --- 0.07634 0.08487 0.08487 0.09259 0.09259 Eigenvalues --- 0.09259 0.09259 0.09782 0.09892 0.12615 Eigenvalues --- 0.12615 0.18470 0.18470 0.18704 0.21640 RFO step: Lambda=-1.04536557D-01 EMin= 7.63417371D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.419 Iteration 1 RMS(Cart)= 0.05439892 RMS(Int)= 0.00016031 Iteration 2 RMS(Cart)= 0.00020276 RMS(Int)= 0.00001529 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001529 ClnCor: largest displacement from symmetrization is 1.54D-03 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.17757 -0.03368 0.00000 -0.04878 -0.04886 4.12870 R2 4.17757 -0.07122 0.00000 -0.15132 -0.15154 4.02602 R3 4.17757 -0.03368 0.00000 -0.04878 -0.04886 4.12870 R4 4.17757 -0.06490 0.00000 -0.13791 -0.13782 4.03975 R5 4.17757 -0.06490 0.00000 -0.13791 -0.13782 4.03975 R6 4.17757 -0.07122 0.00000 -0.15132 -0.15154 4.02602 A1 1.57080 0.00054 0.00000 0.00155 0.00193 1.57273 A2 1.57080 0.01175 0.00000 0.02428 0.02423 1.59503 A3 1.57080 -0.00429 0.00000 -0.00779 -0.00779 1.56300 A4 1.57080 0.00153 0.00000 0.00244 0.00193 1.57273 A5 1.57080 0.00084 0.00000 0.00191 0.00193 1.57273 A6 1.57080 -0.00065 0.00000 -0.00171 -0.00196 1.56883 A7 1.57080 -0.00104 0.00000 -0.00213 -0.00196 1.56883 A8 1.57080 -0.00429 0.00000 -0.00779 -0.00779 1.56300 A9 1.57080 0.00146 0.00000 0.00242 0.00193 1.57273 A10 1.57080 -0.00316 0.00000 -0.00869 -0.00865 1.56215 A11 1.57080 -0.00142 0.00000 -0.00228 -0.00196 1.56883 A12 1.57080 -0.00125 0.00000 -0.00220 -0.00196 1.56883 A13 3.14159 -0.00011 0.00000 -0.00016 -0.00003 3.14156 A14 3.14159 0.00207 0.00000 0.00399 0.00386 3.14545 A15 3.14159 0.00745 0.00000 0.01648 0.01644 3.15803 A16 3.14159 -0.00745 0.00000 -0.01648 -0.01644 3.12515 A17 3.14159 0.00230 0.00000 0.00433 0.00396 3.14555 A18 3.14159 0.00021 0.00000 0.00022 0.00000 3.14159 D1 1.57080 0.00054 0.00000 0.00155 0.00198 1.57277 D2 -1.57080 -0.00054 0.00000 -0.00155 -0.00195 -1.57274 D3 1.57080 0.01175 0.00000 0.02428 0.02424 1.59503 D4 -1.57080 0.00429 0.00000 0.00779 0.00780 -1.56300 D5 -1.57080 -0.00084 0.00000 -0.00191 -0.00195 -1.57274 D6 -1.57080 0.00065 0.00000 0.00171 0.00195 -1.56885 D7 1.57080 -0.00429 0.00000 -0.00779 -0.00780 1.56300 D8 1.57080 -0.00316 0.00000 -0.00869 -0.00864 1.56215 Item Value Threshold Converged? Maximum Force 0.071217 0.000450 NO RMS Force 0.025824 0.000300 NO Maximum Displacement 0.151560 0.001800 NO RMS Displacement 0.054383 0.001200 NO Predicted change in Energy=-3.937904D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 -0.000335 -0.000335 2 17 0 0.000000 -0.026805 2.184320 3 9 0 2.130471 -0.004498 -0.004498 4 17 0 0.000000 2.184320 -0.026805 5 9 0 0.000000 -0.009576 -2.138056 6 9 0 0.000000 -2.138056 -0.009576 7 9 0 -2.130471 -0.004498 -0.004498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 Cl 2.184815 0.000000 3 F 2.130479 3.054558 0.000000 4 Cl 2.184815 3.127003 3.054558 0.000000 5 F 2.137741 4.322410 3.015129 3.044759 0.000000 6 F 2.137741 3.044759 3.015129 4.322410 3.010125 7 F 2.130479 3.054558 4.260942 3.054558 3.015129 6 7 6 F 0.000000 7 F 3.015129 0.000000 Stoichiometry Cl2F4S Framework group C2V[C2(S),SGV(Cl2F2),SGV'(F2)] Deg. of freedom 6 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.284348 2 17 0 0.000000 1.563501 -1.241719 3 9 0 2.130471 0.000000 0.290236 4 17 0 0.000000 -1.563501 -1.241719 5 9 0 0.000000 -1.505062 1.802480 6 9 0 0.000000 1.505062 1.802480 7 9 0 -2.130471 0.000000 0.290236 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2340890 1.1766680 1.0228522 Standard basis: 6-31G(d) (6D, 7F) There are 46 symmetry adapted cartesian basis functions of A1 symmetry. There are 14 symmetry adapted cartesian basis functions of A2 symmetry. There are 24 symmetry adapted cartesian basis functions of B1 symmetry. There are 33 symmetry adapted cartesian basis functions of B2 symmetry. There are 46 symmetry adapted basis functions of A1 symmetry. There are 14 symmetry adapted basis functions of A2 symmetry. There are 24 symmetry adapted basis functions of B1 symmetry. There are 33 symmetry adapted basis functions of B2 symmetry. 117 basis functions, 268 primitive gaussians, 117 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 601.3265492379 Hartrees. NAtoms= 7 NActive= 7 NUniq= 4 SFac= 3.06D+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= 117 RedAO= T EigKep= 7.74D-03 NBF= 46 14 24 33 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 46 14 24 33 Initial guess from the checkpoint file: "/scratch/webmo-13362/402302/Gau-24377.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (A1) (B2) (A2) (B1) (B2) (A1) (B2) (A1) (B1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B1) (A2) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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. Keep R1 ints in memory in symmetry-blocked form, NReq=29981802. 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) = -1717.53161021 A.U. after 17 cycles NFock= 17 Conv=0.38D-08 -V/T= 2.0046 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 -0.029221976 -0.029221976 2 17 0.000000000 -0.007758463 -0.029327836 3 9 -0.075901246 -0.001414765 -0.001414765 4 17 0.000000000 -0.029327836 -0.007758463 5 9 0.000000000 -0.001624491 0.070762296 6 9 0.000000000 0.070762296 -0.001624491 7 9 0.075901246 -0.001414765 -0.001414765 ------------------------------------------------------------------- Cartesian Forces: Max 0.075901246 RMS 0.034571091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.075895427 RMS 0.027181638 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= -4.51D-02 DEPred=-3.94D-02 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0439D-01 Trust test= 1.15D+00 RLast= 3.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.03459 0.07622 0.08115 0.08487 0.09167 Eigenvalues --- 0.09259 0.09259 0.09771 0.09894 0.11847 Eigenvalues --- 0.12608 0.15629 0.18470 0.18700 0.21638 RFO step: Lambda=-1.69688491D-01 EMin=-3.45864334D-02 Skip linear search -- no minimum in search direction. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.501 Iteration 1 RMS(Cart)= 0.07378391 RMS(Int)= 0.01704243 Iteration 2 RMS(Cart)= 0.01642885 RMS(Int)= 0.00003893 Iteration 3 RMS(Cart)= 0.00000475 RMS(Int)= 0.00003874 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003874 ClnCor: largest displacement from symmetrization is 4.80D-03 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.12870 -0.02923 0.00000 -0.05898 -0.05925 4.06945 R2 4.02602 -0.07590 0.00000 -0.25267 -0.25333 3.77269 R3 4.12870 -0.02923 0.00000 -0.05898 -0.05925 4.06945 R4 4.03975 -0.07075 0.00000 -0.24302 -0.24275 3.79700 R5 4.03975 -0.07075 0.00000 -0.24302 -0.24275 3.79700 R6 4.02602 -0.07590 0.00000 -0.25267 -0.25333 3.77269 A1 1.57273 0.00067 0.00000 0.00337 0.00458 1.57731 A2 1.59503 0.01009 0.00000 0.02226 0.02211 1.61714 A3 1.56300 -0.00321 0.00000 -0.00433 -0.00432 1.55869 A4 1.57273 0.00189 0.00000 0.00618 0.00458 1.57731 A5 1.57273 0.00103 0.00000 0.00450 0.00458 1.57731 A6 1.56883 -0.00083 0.00000 -0.00393 -0.00478 1.56406 A7 1.56883 -0.00132 0.00000 -0.00530 -0.00478 1.56406 A8 1.56300 -0.00321 0.00000 -0.00433 -0.00432 1.55869 A9 1.57273 0.00180 0.00000 0.00616 0.00458 1.57731 A10 1.56215 -0.00367 0.00000 -0.01361 -0.01348 1.54867 A11 1.56883 -0.00180 0.00000 -0.00587 -0.00478 1.56406 A12 1.56883 -0.00158 0.00000 -0.00559 -0.00478 1.56406 A13 3.14156 -0.00016 0.00000 -0.00056 -0.00020 3.14136 A14 3.14545 0.00256 0.00000 0.00955 0.00916 3.15461 A15 3.15803 0.00688 0.00000 0.01794 0.01780 3.17583 A16 3.12515 -0.00688 0.00000 -0.01793 -0.01780 3.10736 A17 3.14555 0.00293 0.00000 0.01098 0.00968 3.15523 A18 3.14159 0.00026 0.00000 0.00071 0.00000 3.14159 D1 1.57277 0.00071 0.00000 0.00353 0.00484 1.57761 D2 -1.57274 -0.00069 0.00000 -0.00342 -0.00465 -1.57739 D3 1.59503 0.01010 0.00000 0.02229 0.02215 1.61719 D4 -1.56300 0.00322 0.00000 0.00435 0.00436 -1.55864 D5 -1.57274 -0.00104 0.00000 -0.00454 -0.00465 -1.57739 D6 -1.56885 0.00081 0.00000 0.00386 0.00465 -1.56421 D7 1.56300 -0.00322 0.00000 -0.00435 -0.00436 1.55864 D8 1.56215 -0.00367 0.00000 -0.01359 -0.01344 1.54871 Item Value Threshold Converged? Maximum Force 0.075895 0.000450 NO RMS Force 0.027182 0.000300 NO Maximum Displacement 0.253485 0.001800 NO RMS Displacement 0.089840 0.001200 NO Predicted change in Energy=-8.134582D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 -0.006100 -0.006100 2 17 0 0.000000 -0.055997 2.146782 3 9 0 1.996332 -0.019406 -0.019406 4 17 0 0.000000 2.146782 -0.055997 5 9 0 0.000000 -0.028331 -2.015260 6 9 0 0.000000 -2.015260 -0.028331 7 9 0 -1.996332 -0.019406 -0.019406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 Cl 2.153459 0.000000 3 F 1.996421 2.946022 0.000000 4 Cl 2.153459 3.115199 2.946022 0.000000 5 F 2.009283 4.162133 2.822916 2.927427 0.000000 6 F 2.009283 2.927427 2.822916 4.162133 2.809941 7 F 1.996421 2.946022 3.992665 2.946022 2.822916 6 7 6 F 0.000000 7 F 2.822916 0.000000 Stoichiometry Cl2F4S Framework group C2V[C2(S),SGV(Cl2F2),SGV'(F2)] Deg. of freedom 6 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.283315 2 17 0 0.000000 1.557599 -1.203720 3 9 0 1.996332 0.000000 0.302132 4 17 0 0.000000 -1.557599 -1.203720 5 9 0 0.000000 -1.404971 1.719726 6 9 0 0.000000 1.404971 1.719726 7 9 0 -1.996332 0.000000 0.302132 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3616262 1.2758527 1.0882206 Standard basis: 6-31G(d) (6D, 7F) There are 46 symmetry adapted cartesian basis functions of A1 symmetry. There are 14 symmetry adapted cartesian basis functions of A2 symmetry. There are 24 symmetry adapted cartesian basis functions of B1 symmetry. There are 33 symmetry adapted cartesian basis functions of B2 symmetry. There are 46 symmetry adapted basis functions of A1 symmetry. There are 14 symmetry adapted basis functions of A2 symmetry. There are 24 symmetry adapted basis functions of B1 symmetry. There are 33 symmetry adapted basis functions of B2 symmetry. 117 basis functions, 268 primitive gaussians, 117 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 625.8342495989 Hartrees. NAtoms= 7 NActive= 7 NUniq= 4 SFac= 3.06D+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= 117 RedAO= T EigKep= 5.52D-03 NBF= 46 14 24 33 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 46 14 24 33 Initial guess from the checkpoint file: "/scratch/webmo-13362/402302/Gau-24377.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B1) (A2) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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. Keep R1 ints in memory in symmetry-blocked form, NReq=29981802. 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) = -1717.61182374 A.U. after 17 cycles NFock= 17 Conv=0.13D-08 -V/T= 2.0046 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 -0.045331349 -0.045331349 2 17 0.000000000 -0.005945507 -0.021419963 3 9 -0.080312237 -0.001777334 -0.001777334 4 17 0.000000000 -0.021419963 -0.005945507 5 9 0.000000000 -0.002223962 0.078475450 6 9 0.000000000 0.078475450 -0.002223962 7 9 0.080312237 -0.001777334 -0.001777334 ------------------------------------------------------------------- Cartesian Forces: Max 0.080312237 RMS 0.038008534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.080284978 RMS 0.028742873 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -8.02D-02 DEPred=-8.13D-02 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 5.06D-01 DXNew= 8.4853D-01 1.5171D+00 Trust test= 9.86D-01 RLast= 5.06D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.02635 0.07391 0.07739 0.08487 0.08922 Eigenvalues --- 0.09259 0.09259 0.09754 0.09894 0.11191 Eigenvalues --- 0.12588 0.14566 0.18470 0.18699 0.21635 RFO step: Lambda=-1.73860679D-01 EMin=-2.63461094D-02 Skip linear search -- no minimum in search direction. Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.839 Iteration 1 RMS(Cart)= 0.07568075 RMS(Int)= 0.07832160 Iteration 2 RMS(Cart)= 0.06759306 RMS(Int)= 0.00781026 Iteration 3 RMS(Cart)= 0.00736341 RMS(Int)= 0.00011974 Iteration 4 RMS(Cart)= 0.00000028 RMS(Int)= 0.00011974 ClnCor: largest displacement from symmetrization is 9.85D-03 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.06945 -0.02128 0.00000 -0.05546 -0.05597 4.01348 R2 3.77269 -0.08028 0.00000 -0.41568 -0.41712 3.35557 R3 4.06945 -0.02128 0.00000 -0.05546 -0.05597 4.01348 R4 3.79700 -0.07845 0.00000 -0.42635 -0.42588 3.37112 R5 3.79700 -0.07845 0.00000 -0.42635 -0.42588 3.37112 R6 3.77269 -0.08028 0.00000 -0.41568 -0.41712 3.35557 A1 1.57731 0.00091 0.00000 0.00750 0.01010 1.58740 A2 1.61714 0.00812 0.00000 0.02409 0.02376 1.64090 A3 1.55869 -0.00180 0.00000 0.00106 0.00112 1.55981 A4 1.57731 0.00258 0.00000 0.01371 0.01010 1.58740 A5 1.57731 0.00140 0.00000 0.00995 0.01010 1.58740 A6 1.56406 -0.00118 0.00000 -0.00900 -0.01089 1.55317 A7 1.56406 -0.00185 0.00000 -0.01198 -0.01089 1.55317 A8 1.55869 -0.00180 0.00000 0.00106 0.00112 1.55981 A9 1.57731 0.00245 0.00000 0.01360 0.01010 1.58740 A10 1.54867 -0.00453 0.00000 -0.02621 -0.02600 1.52266 A11 1.56406 -0.00254 0.00000 -0.01339 -0.01089 1.55317 A12 1.56406 -0.00222 0.00000 -0.01266 -0.01089 1.55317 A13 3.14136 -0.00027 0.00000 -0.00150 -0.00079 3.14057 A14 3.15461 0.00349 0.00000 0.02122 0.02019 3.17480 A15 3.17583 0.00633 0.00000 0.02516 0.02488 3.20071 A16 3.10736 -0.00632 0.00000 -0.02514 -0.02488 3.08247 A17 3.15523 0.00413 0.00000 0.02488 0.02199 3.17722 A18 3.14159 0.00037 0.00000 0.00159 0.00000 3.14159 D1 1.57761 0.00103 0.00000 0.00814 0.01100 1.58861 D2 -1.57739 -0.00094 0.00000 -0.00764 -0.01021 -1.58760 D3 1.61719 0.00816 0.00000 0.02428 0.02401 1.64120 D4 -1.55864 0.00183 0.00000 -0.00089 -0.00087 -1.55951 D5 -1.57739 -0.00143 0.00000 -0.01005 -0.01021 -1.58760 D6 -1.56421 0.00110 0.00000 0.00856 0.01021 -1.55399 D7 1.55864 -0.00183 0.00000 0.00088 0.00087 1.55951 D8 1.54871 -0.00450 0.00000 -0.02604 -0.02575 1.52296 Item Value Threshold Converged? Maximum Force 0.080285 0.000450 NO RMS Force 0.028743 0.000300 NO Maximum Displacement 0.417949 0.001800 NO RMS Displacement 0.149785 0.001200 NO Predicted change in Energy=-1.459428D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 -0.022112 -0.022112 2 17 0 0.000000 -0.096544 2.100424 3 9 0 1.775163 -0.052687 -0.052687 4 17 0 0.000000 2.100424 -0.096544 5 9 0 0.000000 -0.065041 -1.805515 6 9 0 0.000000 -1.805515 -0.065041 7 9 0 -1.775163 -0.052687 -0.052687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 Cl 2.123841 0.000000 3 F 1.775690 2.790881 0.000000 4 Cl 2.123841 3.106982 2.790881 0.000000 5 F 1.783919 3.906066 2.494747 2.758591 0.000000 6 F 1.783919 2.758591 2.494747 3.906066 2.461401 7 F 1.775690 2.790881 3.550326 2.790881 2.494747 6 7 6 F 0.000000 7 F 2.494747 0.000000 Stoichiometry Cl2F4S Framework group C2V[C2(S),SGV(Cl2F2),SGV'(F2)] Deg. of freedom 6 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.293210 2 17 0 0.000000 1.553491 -1.155019 3 9 0 1.775163 0.000000 0.336450 4 17 0 0.000000 -1.553491 -1.155019 5 9 0 0.000000 -1.230701 1.584622 6 9 0 0.000000 1.230701 1.584622 7 9 0 -1.775163 0.000000 0.336450 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6019161 1.4603391 1.1973472 Standard basis: 6-31G(d) (6D, 7F) There are 46 symmetry adapted cartesian basis functions of A1 symmetry. There are 14 symmetry adapted cartesian basis functions of A2 symmetry. There are 24 symmetry adapted cartesian basis functions of B1 symmetry. There are 33 symmetry adapted cartesian basis functions of B2 symmetry. There are 46 symmetry adapted basis functions of A1 symmetry. There are 14 symmetry adapted basis functions of A2 symmetry. There are 24 symmetry adapted basis functions of B1 symmetry. There are 33 symmetry adapted basis functions of B2 symmetry. 117 basis functions, 268 primitive gaussians, 117 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 670.4336724714 Hartrees. NAtoms= 7 NActive= 7 NUniq= 4 SFac= 3.06D+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= 117 RedAO= T EigKep= 3.01D-03 NBF= 46 14 24 33 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 46 14 24 33 Initial guess from the checkpoint file: "/scratch/webmo-13362/402302/Gau-24377.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 (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (B1) (B2) (A2) (A1) (B1) (A2) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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. Keep R1 ints in memory in symmetry-blocked form, NReq=29981802. 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) = -1717.74227219 A.U. after 15 cycles NFock= 15 Conv=0.60D-08 -V/T= 2.0044 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 -0.052593232 -0.052593232 2 17 0.000000000 -0.002084148 -0.008549625 3 9 -0.061492046 -0.000811806 -0.000811806 4 17 0.000000000 -0.008549625 -0.002084148 5 9 0.000000000 -0.000535319 0.065385935 6 9 0.000000000 0.065385935 -0.000535319 7 9 0.061492046 -0.000811806 -0.000811806 ------------------------------------------------------------------- Cartesian Forces: Max 0.065385935 RMS 0.032221975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065354118 RMS 0.022582192 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.30D-01 DEPred=-1.46D-01 R= 8.94D-01 TightC=F SS= 1.41D+00 RLast= 8.50D-01 DXNew= 1.4270D+00 2.5507D+00 Trust test= 8.94D-01 RLast= 8.50D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03397 0.07600 0.08486 0.08544 0.09259 Eigenvalues --- 0.09259 0.09266 0.09759 0.09883 0.11814 Eigenvalues --- 0.12566 0.15467 0.18470 0.18710 0.21630 RFO step: Lambda=-2.00637733D-03 EMin= 3.39718723D-02 Quartic linear search produced a step of 0.66192. Iteration 1 RMS(Cart)= 0.06824982 RMS(Int)= 0.04494725 Iteration 2 RMS(Cart)= 0.04193122 RMS(Int)= 0.00005135 Iteration 3 RMS(Cart)= 0.00001345 RMS(Int)= 0.00005023 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005023 ClnCor: largest displacement from symmetrization is 1.37D-02 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.01348 -0.00847 -0.03705 0.05358 0.01540 4.02888 R2 3.35557 -0.06145 -0.27610 0.00067 -0.27813 3.07744 R3 4.01348 -0.00847 -0.03705 0.05358 0.01540 4.02888 R4 3.37112 -0.06535 -0.28190 -0.08122 -0.36205 3.00907 R5 3.37112 -0.06535 -0.28190 -0.08122 -0.36205 3.00907 R6 3.35557 -0.06145 -0.27610 0.00067 -0.27813 3.07744 A1 1.58740 0.00065 0.00668 -0.00735 0.00397 1.59137 A2 1.64090 0.00306 0.01573 -0.04311 -0.02795 1.61295 A3 1.55981 -0.00028 0.00074 0.00963 0.01028 1.57009 A4 1.58740 0.00183 0.00668 0.00221 0.00397 1.59137 A5 1.58740 0.00099 0.00668 -0.00238 0.00397 1.59137 A6 1.55317 -0.00087 -0.00721 0.00581 -0.00382 1.54935 A7 1.55317 -0.00135 -0.00721 0.00077 -0.00382 1.54935 A8 1.55981 -0.00028 0.00074 0.00961 0.01028 1.57009 A9 1.58740 0.00173 0.00668 0.00241 0.00397 1.59137 A10 1.52266 -0.00249 -0.01721 0.02387 0.00739 1.53006 A11 1.55317 -0.00187 -0.00721 0.00055 -0.00382 1.54935 A12 1.55317 -0.00162 -0.00721 0.00072 -0.00382 1.54935 A13 3.14057 -0.00023 -0.00053 -0.00153 0.00015 3.14072 A14 3.17480 0.00247 0.01337 -0.00514 0.00794 3.18274 A15 3.20071 0.00278 0.01647 -0.03348 -0.01767 3.18304 A16 3.08247 -0.00278 -0.01647 0.03355 0.01767 3.10014 A17 3.17722 0.00301 0.01456 -0.00187 0.00730 3.18452 A18 3.14159 0.00027 0.00000 0.00266 0.00000 3.14159 D1 1.58861 0.00077 0.00728 -0.00830 0.00365 1.59226 D2 -1.58760 -0.00067 -0.00676 0.00753 -0.00379 -1.59139 D3 1.64120 0.00313 0.01589 -0.04304 -0.02780 1.61339 D4 -1.55951 0.00034 -0.00058 -0.00961 -0.01013 -1.56965 D5 -1.58760 -0.00101 -0.00676 0.00262 -0.00379 -1.59139 D6 -1.55399 0.00077 0.00676 -0.00538 0.00379 -1.55020 D7 1.55951 -0.00035 0.00058 0.00958 0.01013 1.56965 D8 1.52296 -0.00244 -0.01705 0.02386 0.00754 1.53050 Item Value Threshold Converged? Maximum Force 0.065354 0.000450 NO RMS Force 0.022582 0.000300 NO Maximum Displacement 0.300069 0.001800 NO RMS Displacement 0.107404 0.001200 NO Predicted change in Energy=-7.375676D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 -0.054725 -0.054725 2 17 0 0.000000 -0.099660 2.076791 3 9 0 1.627791 -0.088955 -0.088955 4 17 0 0.000000 2.076791 -0.099660 5 9 0 0.000000 -0.087159 -1.646725 6 9 0 0.000000 -1.646725 -0.087159 7 9 0 -1.627791 -0.088955 -0.088955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 Cl 2.131990 0.000000 3 F 1.628511 2.709294 0.000000 4 Cl 2.131990 3.077966 2.709294 0.000000 5 F 1.592330 3.723537 2.253077 2.660092 0.000000 6 F 1.592330 2.660092 2.253077 3.723537 2.205560 7 F 1.628511 2.709294 3.255582 2.709294 2.253077 6 7 6 F 0.000000 7 F 2.253077 0.000000 Stoichiometry Cl2F4S Framework group C2V[C2(S),SGV(Cl2F2),SGV'(F2)] Deg. of freedom 6 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.332765 2 17 0 0.000000 1.538983 -1.142671 3 9 0 1.627791 0.000000 0.381174 4 17 0 0.000000 -1.538983 -1.142671 5 9 0 0.000000 -1.102780 1.481413 6 9 0 0.000000 1.102780 1.481413 7 9 0 -1.627791 0.000000 0.381174 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7767921 1.6170350 1.2774766 Standard basis: 6-31G(d) (6D, 7F) There are 46 symmetry adapted cartesian basis functions of A1 symmetry. There are 14 symmetry adapted cartesian basis functions of A2 symmetry. There are 24 symmetry adapted cartesian basis functions of B1 symmetry. There are 33 symmetry adapted cartesian basis functions of B2 symmetry. There are 46 symmetry adapted basis functions of A1 symmetry. There are 14 symmetry adapted basis functions of A2 symmetry. There are 24 symmetry adapted basis functions of B1 symmetry. There are 33 symmetry adapted basis functions of B2 symmetry. 117 basis functions, 268 primitive gaussians, 117 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 706.6004113646 Hartrees. NAtoms= 7 NActive= 7 NUniq= 4 SFac= 3.06D+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= 117 RedAO= T EigKep= 2.44D-03 NBF= 46 14 24 33 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 46 14 24 33 Initial guess from the checkpoint file: "/scratch/webmo-13362/402302/Gau-24377.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 (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (B1) (A2) (B2) (A1) (B1) (A2) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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. Keep R1 ints in memory in symmetry-blocked form, NReq=29981802. 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) = -1717.78747440 A.U. after 13 cycles NFock= 13 Conv=0.99D-08 -V/T= 2.0040 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 0.003223841 0.003223841 2 17 0.000000000 -0.001107792 -0.001514657 3 9 -0.004057968 0.003804445 0.003804445 4 17 0.000000000 -0.001514657 -0.001107792 5 9 0.000000000 0.005576233 -0.013786515 6 9 0.000000000 -0.013786515 0.005576233 7 9 0.004057968 0.003804445 0.003804445 ------------------------------------------------------------------- Cartesian Forces: Max 0.013786515 RMS 0.005168509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013670075 RMS 0.004402795 Search for a local minimum. Step number 5 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 4 5 DE= -4.52D-02 DEPred=-7.38D-02 R= 6.13D-01 TightC=F SS= 1.41D+00 RLast= 6.48D-01 DXNew= 2.4000D+00 1.9450D+00 Trust test= 6.13D-01 RLast= 6.48D-01 DXMaxT set to 1.95D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07589 0.08160 0.08485 0.09246 0.09259 Eigenvalues --- 0.09259 0.09737 0.09868 0.11707 0.12509 Eigenvalues --- 0.15014 0.18470 0.18503 0.21517 0.23307 RFO step: Lambda=-4.39465563D-03 EMin= 7.58851723D-02 Quartic linear search produced a step of -0.05482. Iteration 1 RMS(Cart)= 0.04030121 RMS(Int)= 0.00070512 Iteration 2 RMS(Cart)= 0.00078949 RMS(Int)= 0.00022400 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00022400 ClnCor: largest displacement from symmetrization is 2.41D-03 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.02888 -0.00149 -0.00084 -0.01898 -0.01968 4.00919 R2 3.07744 -0.00422 0.01525 -0.10450 -0.08880 2.98863 R3 4.02888 -0.00149 -0.00084 -0.01898 -0.01968 4.00919 R4 3.00907 0.01367 0.01985 0.06178 0.08149 3.09056 R5 3.00907 0.01367 0.01985 0.06178 0.08149 3.09056 R6 3.07744 -0.00422 0.01525 -0.10450 -0.08880 2.98863 A1 1.59137 -0.00123 -0.00022 -0.01892 -0.01967 1.57170 A2 1.61295 0.00066 0.00153 -0.00084 0.00054 1.61349 A3 1.57009 -0.00283 -0.00056 -0.02149 -0.02181 1.54828 A4 1.59137 -0.00346 -0.00022 -0.02009 -0.01967 1.57170 A5 1.59137 -0.00188 -0.00022 -0.01952 -0.01967 1.57170 A6 1.54935 0.00158 0.00021 0.02049 0.02053 1.56988 A7 1.54935 0.00246 0.00021 0.02111 0.02053 1.56988 A8 1.57009 -0.00283 -0.00056 -0.02149 -0.02181 1.54828 A9 1.59137 -0.00334 -0.00022 -0.02013 -0.01967 1.57170 A10 1.53006 0.00500 -0.00041 0.04381 0.04309 1.57315 A11 1.54935 0.00342 0.00021 0.02113 0.02053 1.56988 A12 1.54935 0.00304 0.00021 0.02111 0.02053 1.56988 A13 3.14072 0.00035 -0.00001 0.00157 0.00085 3.14157 A14 3.18274 -0.00469 -0.00044 -0.03901 -0.03935 3.14339 A15 3.18304 -0.00217 0.00097 -0.02232 -0.02128 3.16176 A16 3.10014 0.00217 -0.00097 0.02232 0.02128 3.12142 A17 3.18452 -0.00539 -0.00040 -0.04139 -0.04105 3.14347 A18 3.14159 -0.00048 0.00000 -0.00033 0.00000 3.14159 D1 1.59226 -0.00130 -0.00020 -0.01979 -0.02052 1.57174 D2 -1.59139 0.00117 0.00021 0.01849 0.01967 -1.57172 D3 1.61339 0.00051 0.00152 -0.00170 0.00010 1.61349 D4 -1.56965 0.00269 0.00056 0.02063 0.02137 -1.54827 D5 -1.59139 0.00182 0.00021 0.01908 0.01967 -1.57172 D6 -1.55020 -0.00138 -0.00021 -0.01876 -0.01967 -1.56988 D7 1.56965 -0.00269 -0.00056 -0.02063 -0.02137 1.54827 D8 1.53050 0.00487 -0.00041 0.04296 0.04265 1.57315 Item Value Threshold Converged? Maximum Force 0.013670 0.000450 NO RMS Force 0.004403 0.000300 NO Maximum Displacement 0.094668 0.001800 NO RMS Displacement 0.040001 0.001200 NO Predicted change in Energy=-2.515836D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 -0.061370 -0.061370 2 17 0 0.000000 -0.106654 2.059720 3 9 0 1.581516 -0.062824 -0.062824 4 17 0 0.000000 2.059720 -0.106654 5 9 0 0.000000 -0.059449 -1.696821 6 9 0 0.000000 -1.696821 -0.059449 7 9 0 -1.581516 -0.062824 -0.062824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 Cl 2.121574 0.000000 3 F 1.581517 2.647321 0.000000 4 Cl 2.121574 3.063716 2.647321 0.000000 5 F 1.635452 3.756838 2.274016 2.649435 0.000000 6 F 1.635452 2.649435 2.274016 3.756838 2.315595 7 F 1.581517 2.647321 3.163032 2.647321 2.274016 6 7 6 F 0.000000 7 F 2.274016 0.000000 Stoichiometry Cl2F4S Framework group C2V[C2(S),SGV(Cl2F2),SGV'(F2)] Deg. of freedom 6 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.338108 2 17 0 0.000000 1.531858 -1.129708 3 9 0 1.581516 0.000000 0.340165 4 17 0 0.000000 -1.531858 -1.129708 5 9 0 0.000000 -1.157797 1.493188 6 9 0 0.000000 1.157797 1.493188 7 9 0 -1.581516 0.000000 0.340165 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8241278 1.6297981 1.2727879 Standard basis: 6-31G(d) (6D, 7F) There are 46 symmetry adapted cartesian basis functions of A1 symmetry. There are 14 symmetry adapted cartesian basis functions of A2 symmetry. There are 24 symmetry adapted cartesian basis functions of B1 symmetry. There are 33 symmetry adapted cartesian basis functions of B2 symmetry. There are 46 symmetry adapted basis functions of A1 symmetry. There are 14 symmetry adapted basis functions of A2 symmetry. There are 24 symmetry adapted basis functions of B1 symmetry. There are 33 symmetry adapted basis functions of B2 symmetry. 117 basis functions, 268 primitive gaussians, 117 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 709.1703124410 Hartrees. NAtoms= 7 NActive= 7 NUniq= 4 SFac= 3.06D+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= 117 RedAO= T EigKep= 2.43D-03 NBF= 46 14 24 33 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 46 14 24 33 Initial guess from the checkpoint file: "/scratch/webmo-13362/402302/Gau-24377.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 (B2) (A1) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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. Keep R1 ints in memory in symmetry-blocked form, NReq=29981802. 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) = -1717.78583837 A.U. after 13 cycles NFock= 13 Conv=0.70D-08 -V/T= 2.0040 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 -0.003142263 -0.003142263 2 17 0.000000000 -0.001154104 0.004143779 3 9 0.021821733 -0.003837641 -0.003837641 4 17 0.000000000 0.004143779 -0.001154104 5 9 0.000000000 -0.005915812 0.013743681 6 9 0.000000000 0.013743681 -0.005915812 7 9 -0.021821733 -0.003837641 -0.003837641 ------------------------------------------------------------------- Cartesian Forces: Max 0.021821733 RMS 0.008495967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021828771 RMS 0.007047234 Search for a local minimum. Step number 6 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 6 5 DE= 1.64D-03 DEPred=-2.52D-03 R=-6.50D-01 Trust test=-6.50D-01 RLast= 2.11D-01 DXMaxT set to 9.73D-01 ITU= -1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.62894. Iteration 1 RMS(Cart)= 0.02511140 RMS(Int)= 0.00026343 Iteration 2 RMS(Cart)= 0.00030802 RMS(Int)= 0.00005100 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00005100 ClnCor: largest displacement from symmetrization is 1.56D-04 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.00919 0.00417 0.01238 0.00000 0.01238 4.02157 R2 2.98863 0.02183 0.05585 0.00000 0.05582 3.04446 R3 4.00919 0.00417 0.01238 0.00000 0.01238 4.02157 R4 3.09056 -0.01375 -0.05125 0.00000 -0.05125 3.03931 R5 3.09056 -0.01375 -0.05125 0.00000 -0.05125 3.03931 R6 2.98863 0.02183 0.05585 0.00000 0.05582 3.04446 A1 1.57170 0.00120 0.01237 0.00000 0.01237 1.58406 A2 1.61349 0.00200 -0.00034 0.00000 -0.00029 1.61320 A3 1.54828 0.00175 0.01372 0.00000 0.01367 1.56195 A4 1.57170 0.00345 0.01237 0.00000 0.01237 1.58406 A5 1.57170 0.00186 0.01237 0.00000 0.01237 1.58406 A6 1.56988 -0.00148 -0.01291 0.00000 -0.01281 1.55707 A7 1.56988 -0.00237 -0.01291 0.00000 -0.01281 1.55707 A8 1.54828 0.00175 0.01372 0.00000 0.01367 1.56195 A9 1.57170 0.00331 0.01237 0.00000 0.01237 1.58406 A10 1.57315 -0.00550 -0.02710 0.00000 -0.02705 1.54609 A11 1.56988 -0.00328 -0.01291 0.00000 -0.01281 1.55707 A12 1.56988 -0.00290 -0.01291 0.00000 -0.01281 1.55707 A13 3.14157 -0.00028 -0.00054 0.00000 -0.00044 3.14114 A14 3.14339 0.00465 0.02475 0.00000 0.02474 3.16813 A15 3.16176 0.00375 0.01338 0.00000 0.01338 3.17515 A16 3.12142 -0.00375 -0.01338 0.00000 -0.01338 3.10804 A17 3.14347 0.00538 0.02582 0.00000 0.02581 3.16928 A18 3.14159 0.00049 0.00000 0.00000 0.00000 3.14159 D1 1.57174 0.00128 0.01291 0.00000 0.01291 1.58464 D2 -1.57172 -0.00125 -0.01237 0.00000 -0.01247 -1.58419 D3 1.61349 0.00201 -0.00006 0.00000 -0.00011 1.61338 D4 -1.54827 -0.00174 -0.01344 0.00000 -0.01349 -1.56176 D5 -1.57172 -0.00189 -0.01237 0.00000 -0.01247 -1.58419 D6 -1.56988 0.00148 0.01237 0.00000 0.01247 -1.55740 D7 1.54827 0.00174 0.01344 0.00000 0.01349 1.56176 D8 1.57315 -0.00549 -0.02682 0.00000 -0.02687 1.54628 Item Value Threshold Converged? Maximum Force 0.021829 0.000450 NO RMS Force 0.007047 0.000300 NO Maximum Displacement 0.059214 0.001800 NO RMS Displacement 0.025131 0.001200 NO Predicted change in Energy=-8.723344D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 -0.057277 -0.057277 2 17 0 0.000000 -0.102391 2.070369 3 9 0 1.610761 -0.079120 -0.079120 4 17 0 0.000000 2.070369 -0.102391 5 9 0 0.000000 -0.077143 -1.665486 6 9 0 0.000000 -1.665486 -0.077143 7 9 0 -1.610761 -0.079120 -0.079120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 Cl 2.128124 0.000000 3 F 1.611057 2.686149 0.000000 4 Cl 2.128124 3.072746 2.686149 0.000000 5 F 1.608332 3.735940 2.260777 2.656139 0.000000 6 F 1.608332 2.656139 2.260777 3.735940 2.246257 7 F 1.611057 2.686149 3.221523 2.686149 2.260777 6 7 6 F 0.000000 7 F 2.260777 0.000000 Stoichiometry Cl2F4S Framework group C2V[C2(S),SGV(Cl2F2),SGV'(F2)] Deg. of freedom 6 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.334760 2 17 0 0.000000 1.536373 -1.137812 3 9 0 1.610761 0.000000 0.365652 4 17 0 0.000000 -1.536373 -1.137812 5 9 0 0.000000 -1.123129 1.485984 6 9 0 0.000000 1.123129 1.485984 7 9 0 -1.610761 0.000000 0.365652 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7941571 1.6218922 1.2758569 Standard basis: 6-31G(d) (6D, 7F) There are 46 symmetry adapted cartesian basis functions of A1 symmetry. There are 14 symmetry adapted cartesian basis functions of A2 symmetry. There are 24 symmetry adapted cartesian basis functions of B1 symmetry. There are 33 symmetry adapted cartesian basis functions of B2 symmetry. There are 46 symmetry adapted basis functions of A1 symmetry. There are 14 symmetry adapted basis functions of A2 symmetry. There are 24 symmetry adapted basis functions of B1 symmetry. There are 33 symmetry adapted basis functions of B2 symmetry. 117 basis functions, 268 primitive gaussians, 117 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 707.4957995864 Hartrees. NAtoms= 7 NActive= 7 NUniq= 4 SFac= 3.06D+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= 117 RedAO= T EigKep= 2.43D-03 NBF= 46 14 24 33 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 46 14 24 33 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/402302/Gau-24377.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (B1) (B2) (A1) (B1) (A1) (A2) (A1) (B2) (A1) (B1) (B2) (B1) (A1) (A2) (A1) (B2) (B2) (B1) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (B2) (A2) (B2) (A1) (A1) (A1) (B2) Virtual (A1) (B1) (B2) (A1) (B1) (A1) (A2) (A1) (B2) (A1) (B1) (B2) (B1) (A1) (A2) (A1) (B2) (B2) (B1) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (B2) (A2) (B2) (A1) (A1) (A1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=29981802. 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. An orbital has undefined symmetry, so N**3 symmetry is turned off. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1717.78834781 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0040 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 0.000274910 0.000274910 2 17 0.000000000 -0.001102854 0.000465267 3 9 0.004546429 0.000982718 0.000982718 4 17 0.000000000 0.000465267 -0.001102854 5 9 0.000000000 0.000997259 -0.002600017 6 9 0.000000000 -0.002600017 0.000997259 7 9 -0.004546429 0.000982718 0.000982718 ------------------------------------------------------------------- Cartesian Forces: Max 0.004546429 RMS 0.001742041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004518945 RMS 0.001489955 Search for a local minimum. Step number 7 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 6 5 7 ITU= 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07551 0.08253 0.08486 0.09259 0.09259 Eigenvalues --- 0.09634 0.09878 0.11413 0.12456 0.14911 Eigenvalues --- 0.18415 0.18470 0.20539 0.21556 0.31646 RFO step: Lambda=-4.27467535D-04 EMin= 7.55119997D-02 Quartic linear search produced a step of -0.00155. Iteration 1 RMS(Cart)= 0.01181261 RMS(Int)= 0.00006508 Iteration 2 RMS(Cart)= 0.00007070 RMS(Int)= 0.00002485 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002485 ClnCor: largest displacement from symmetrization is 1.92D-04 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.02157 0.00049 0.00001 -0.00233 -0.00232 4.01925 R2 3.04446 0.00452 0.00005 0.02611 0.02618 3.07064 R3 4.02157 0.00049 0.00001 -0.00233 -0.00232 4.01925 R4 3.03931 0.00259 -0.00005 0.00902 0.00898 3.04829 R5 3.03931 0.00259 -0.00005 0.00902 0.00898 3.04829 R6 3.04446 0.00452 0.00005 0.02611 0.02618 3.07064 A1 1.58406 -0.00034 0.00001 -0.00588 -0.00588 1.57819 A2 1.61320 0.00116 0.00000 0.01389 0.01387 1.62707 A3 1.56195 -0.00095 0.00001 -0.00857 -0.00854 1.55341 A4 1.58406 -0.00097 0.00001 -0.00598 -0.00588 1.57819 A5 1.58406 -0.00052 0.00001 -0.00593 -0.00588 1.57819 A6 1.55707 0.00042 -0.00001 0.00603 0.00603 1.56310 A7 1.55707 0.00067 -0.00001 0.00608 0.00603 1.56310 A8 1.56195 -0.00095 0.00001 -0.00857 -0.00854 1.55341 A9 1.58406 -0.00094 0.00001 -0.00597 -0.00588 1.57819 A10 1.54609 0.00074 -0.00002 0.00324 0.00320 1.54930 A11 1.55707 0.00093 -0.00001 0.00608 0.00603 1.56310 A12 1.55707 0.00083 -0.00001 0.00608 0.00603 1.56310 A13 3.14114 0.00008 0.00000 0.00015 0.00016 3.14129 A14 3.16813 -0.00131 0.00002 -0.01186 -0.01175 3.15638 A15 3.17515 0.00021 0.00001 0.00532 0.00533 3.18048 A16 3.10804 -0.00021 -0.00001 -0.00532 -0.00533 3.10271 A17 3.16928 -0.00149 0.00002 -0.01203 -0.01205 3.15724 A18 3.14159 -0.00014 0.00000 -0.00003 0.00000 3.14159 D1 1.58464 -0.00035 0.00001 -0.00595 -0.00602 1.57862 D2 -1.58419 0.00034 -0.00001 0.00582 0.00586 -1.57832 D3 1.61338 0.00113 0.00000 0.01373 0.01374 1.62712 D4 -1.56176 0.00093 -0.00001 0.00840 0.00841 -1.55335 D5 -1.58419 0.00052 -0.00001 0.00587 0.00586 -1.57832 D6 -1.55740 -0.00040 0.00001 -0.00584 -0.00586 -1.56327 D7 1.56176 -0.00092 0.00001 -0.00840 -0.00841 1.55335 D8 1.54628 0.00072 -0.00002 0.00308 0.00308 1.54935 Item Value Threshold Converged? Maximum Force 0.004519 0.000450 NO RMS Force 0.001490 0.000300 NO Maximum Displacement 0.027937 0.001800 NO RMS Displacement 0.011817 0.001200 NO Predicted change in Energy=-2.146425D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 -0.057341 -0.057341 2 17 0 0.000000 -0.117174 2.068711 3 9 0 1.624819 -0.069707 -0.069707 4 17 0 0.000000 2.068711 -0.117174 5 9 0 0.000000 -0.074682 -1.670331 6 9 0 0.000000 -1.670331 -0.074682 7 9 0 -1.624819 -0.069707 -0.069707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 Cl 2.126894 0.000000 3 F 1.624913 2.686098 0.000000 4 Cl 2.126894 3.091308 2.686098 0.000000 5 F 1.613083 3.739284 2.280802 2.646966 0.000000 6 F 1.613083 2.646966 2.280802 3.739284 2.256589 7 F 1.624913 2.686098 3.249638 2.686098 2.280802 6 7 6 F 0.000000 7 F 2.280802 0.000000 Stoichiometry Cl2F4S Framework group C2V[C2(S),SGV(Cl2F2),SGV'(F2)] Deg. of freedom 6 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.332672 2 17 0 0.000000 1.545654 -1.128366 3 9 0 1.624819 0.000000 0.350160 4 17 0 0.000000 -1.545654 -1.128366 5 9 0 0.000000 -1.128295 1.485490 6 9 0 0.000000 1.128295 1.485490 7 9 0 -1.624819 0.000000 0.350160 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7960080 1.6004696 1.2744927 Standard basis: 6-31G(d) (6D, 7F) There are 46 symmetry adapted cartesian basis functions of A1 symmetry. There are 14 symmetry adapted cartesian basis functions of A2 symmetry. There are 24 symmetry adapted cartesian basis functions of B1 symmetry. There are 33 symmetry adapted cartesian basis functions of B2 symmetry. There are 46 symmetry adapted basis functions of A1 symmetry. There are 14 symmetry adapted basis functions of A2 symmetry. There are 24 symmetry adapted basis functions of B1 symmetry. There are 33 symmetry adapted basis functions of B2 symmetry. 117 basis functions, 268 primitive gaussians, 117 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 705.4958738248 Hartrees. NAtoms= 7 NActive= 7 NUniq= 4 SFac= 3.06D+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= 117 RedAO= T EigKep= 2.45D-03 NBF= 46 14 24 33 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 46 14 24 33 Initial guess from the checkpoint file: "/scratch/webmo-13362/402302/Gau-24377.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 (B2) (A1) (A1) (A1) (B1) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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. Keep R1 ints in memory in symmetry-blocked form, NReq=29981802. 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) = -1717.78841336 A.U. after 12 cycles NFock= 12 Conv=0.20D-08 -V/T= 2.0040 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 -0.000117857 -0.000117857 2 17 0.000000000 0.000293341 0.000605655 3 9 -0.003523302 -0.000647982 -0.000647982 4 17 0.000000000 0.000605655 0.000293341 5 9 0.000000000 -0.000917493 0.001432318 6 9 0.000000000 0.001432318 -0.000917493 7 9 0.003523302 -0.000647982 -0.000647982 ------------------------------------------------------------------- Cartesian Forces: Max 0.003523302 RMS 0.001257871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003513235 RMS 0.001057157 Search for a local minimum. Step number 8 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 6 5 7 8 DE= -6.56D-05 DEPred=-2.15D-04 R= 3.05D-01 Trust test= 3.05D-01 RLast= 5.47D-02 DXMaxT set to 9.73D-01 ITU= 0 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07701 0.08066 0.08487 0.09259 0.09259 Eigenvalues --- 0.09819 0.09917 0.12315 0.12633 0.15191 Eigenvalues --- 0.18397 0.18470 0.21548 0.28238 0.32872 RFO step: Lambda=-9.85629023D-06 EMin= 7.70082694D-02 Quartic linear search produced a step of -0.41101. Iteration 1 RMS(Cart)= 0.00442943 RMS(Int)= 0.00001259 Iteration 2 RMS(Cart)= 0.00001008 RMS(Int)= 0.00000852 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000852 ClnCor: largest displacement from symmetrization is 1.65D-04 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.01925 0.00060 0.00096 0.00353 0.00450 4.02375 R2 3.07064 -0.00351 -0.01076 -0.00140 -0.01213 3.05851 R3 4.01925 0.00060 0.00096 0.00353 0.00450 4.02375 R4 3.04829 -0.00142 -0.00369 0.00191 -0.00179 3.04650 R5 3.04829 -0.00142 -0.00369 0.00191 -0.00179 3.04650 R6 3.07064 -0.00351 -0.01076 -0.00140 -0.01213 3.05851 A1 1.57819 0.00022 0.00241 -0.00005 0.00231 1.58050 A2 1.62707 -0.00025 -0.00570 0.00348 -0.00221 1.62486 A3 1.55341 0.00051 0.00351 -0.00058 0.00293 1.55634 A4 1.57819 0.00062 0.00241 -0.00016 0.00231 1.58050 A5 1.57819 0.00034 0.00241 -0.00009 0.00231 1.58050 A6 1.56310 -0.00028 -0.00248 0.00006 -0.00241 1.56070 A7 1.56310 -0.00044 -0.00248 0.00010 -0.00241 1.56070 A8 1.55341 0.00051 0.00351 -0.00058 0.00293 1.55634 A9 1.57819 0.00060 0.00241 -0.00015 0.00231 1.58050 A10 1.54930 -0.00078 -0.00132 -0.00233 -0.00365 1.54565 A11 1.56310 -0.00061 -0.00248 0.00012 -0.00241 1.56070 A12 1.56310 -0.00054 -0.00248 0.00010 -0.00241 1.56070 A13 3.14129 -0.00006 -0.00007 0.00001 -0.00010 3.14119 A14 3.15638 0.00084 0.00483 -0.00022 0.00461 3.16099 A15 3.18048 0.00027 -0.00219 0.00291 0.00072 3.18120 A16 3.10271 -0.00027 0.00219 -0.00291 -0.00072 3.10199 A17 3.15724 0.00098 0.00495 -0.00019 0.00483 3.16207 A18 3.14159 0.00009 0.00000 -0.00003 0.00000 3.14159 D1 1.57862 0.00024 0.00248 -0.00003 0.00242 1.58104 D2 -1.57832 -0.00022 -0.00241 0.00005 -0.00232 -1.58064 D3 1.62712 -0.00024 -0.00565 0.00348 -0.00217 1.62496 D4 -1.55335 -0.00051 -0.00346 0.00058 -0.00289 -1.55624 D5 -1.57832 -0.00034 -0.00241 0.00008 -0.00232 -1.58064 D6 -1.56327 0.00026 0.00241 -0.00007 0.00232 -1.56095 D7 1.55335 0.00051 0.00346 -0.00057 0.00289 1.55624 D8 1.54935 -0.00077 -0.00127 -0.00233 -0.00361 1.54575 Item Value Threshold Converged? Maximum Force 0.003513 0.000450 NO RMS Force 0.001057 0.000300 NO Maximum Displacement 0.012254 0.001800 NO RMS Displacement 0.004433 0.001200 NO Predicted change in Energy=-6.304273D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 -0.056667 -0.056667 2 17 0 0.000000 -0.114217 2.071829 3 9 0 1.618334 -0.072808 -0.072808 4 17 0 0.000000 2.071829 -0.114217 5 9 0 0.000000 -0.076940 -1.668679 6 9 0 0.000000 -1.668679 -0.076940 7 9 0 -1.618334 -0.072808 -0.072808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 Cl 2.129274 0.000000 3 F 1.618495 2.687041 0.000000 4 Cl 2.129274 3.091536 2.687041 0.000000 5 F 1.612139 3.740693 2.272845 2.652085 0.000000 6 F 1.612139 2.652085 2.272845 3.740693 2.251059 7 F 1.618495 2.687041 3.236669 2.687041 2.272845 6 7 6 F 0.000000 7 F 2.272845 0.000000 Stoichiometry Cl2F4S Framework group C2V[C2(S),SGV(Cl2F2),SGV'(F2)] Deg. of freedom 6 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.332587 2 17 0 0.000000 1.545768 -1.131793 3 9 0 1.618334 0.000000 0.355413 4 17 0 0.000000 -1.545768 -1.131793 5 9 0 0.000000 -1.125529 1.486786 6 9 0 0.000000 1.125529 1.486786 7 9 0 -1.618334 0.000000 0.355413 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7958295 1.6056118 1.2725195 Standard basis: 6-31G(d) (6D, 7F) There are 46 symmetry adapted cartesian basis functions of A1 symmetry. There are 14 symmetry adapted cartesian basis functions of A2 symmetry. There are 24 symmetry adapted cartesian basis functions of B1 symmetry. There are 33 symmetry adapted cartesian basis functions of B2 symmetry. There are 46 symmetry adapted basis functions of A1 symmetry. There are 14 symmetry adapted basis functions of A2 symmetry. There are 24 symmetry adapted basis functions of B1 symmetry. There are 33 symmetry adapted basis functions of B2 symmetry. 117 basis functions, 268 primitive gaussians, 117 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 705.9541841892 Hartrees. NAtoms= 7 NActive= 7 NUniq= 4 SFac= 3.06D+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= 117 RedAO= T EigKep= 2.44D-03 NBF= 46 14 24 33 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 46 14 24 33 Initial guess from the checkpoint file: "/scratch/webmo-13362/402302/Gau-24377.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 (B2) (A1) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (A2) (B2) (B1) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (A2) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=29981802. 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) = -1717.78847599 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0040 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 -0.000614222 -0.000614222 2 17 0.000000000 0.000072815 -0.000056205 3 9 0.000033789 0.000073886 0.000073886 4 17 0.000000000 -0.000056205 0.000072815 5 9 0.000000000 0.000178479 0.000271359 6 9 0.000000000 0.000271359 0.000178479 7 9 -0.000033789 0.000073886 0.000073886 ------------------------------------------------------------------- Cartesian Forces: Max 0.000614222 RMS 0.000218933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000273582 RMS 0.000100579 Search for a local minimum. Step number 9 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 6 5 7 8 9 DE= -6.26D-05 DEPred=-6.30D-05 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 2.29D-02 DXNew= 1.6356D+00 6.8598D-02 Trust test= 9.93D-01 RLast= 2.29D-02 DXMaxT set to 9.73D-01 ITU= 1 0 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07690 0.08442 0.08488 0.09259 0.09259 Eigenvalues --- 0.09843 0.09929 0.12350 0.12793 0.15629 Eigenvalues --- 0.18470 0.18475 0.21554 0.28472 0.32783 RFO step: Lambda=-2.75986171D-06 EMin= 7.69019509D-02 Quartic linear search produced a step of -0.02825. Iteration 1 RMS(Cart)= 0.00072866 RMS(Int)= 0.00000068 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000028 ClnCor: largest displacement from symmetrization is 1.87D-05 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.02375 -0.00006 -0.00013 0.00006 -0.00007 4.02368 R2 3.05851 0.00003 0.00034 -0.00045 -0.00010 3.05841 R3 4.02375 -0.00006 -0.00013 0.00006 -0.00007 4.02368 R4 3.04650 -0.00027 0.00005 -0.00200 -0.00195 3.04455 R5 3.04650 -0.00027 0.00005 -0.00200 -0.00195 3.04455 R6 3.05851 0.00003 0.00034 -0.00045 -0.00010 3.05841 A1 1.58050 -0.00002 -0.00007 -0.00035 -0.00042 1.58007 A2 1.62486 -0.00011 0.00006 -0.00152 -0.00146 1.62340 A3 1.55634 -0.00003 -0.00008 -0.00010 -0.00019 1.55615 A4 1.58050 -0.00007 -0.00007 -0.00036 -0.00042 1.58007 A5 1.58050 -0.00004 -0.00007 -0.00036 -0.00042 1.58007 A6 1.56070 0.00003 0.00007 0.00039 0.00046 1.56116 A7 1.56070 0.00005 0.00007 0.00039 0.00046 1.56116 A8 1.55634 -0.00003 -0.00008 -0.00010 -0.00019 1.55615 A9 1.58050 -0.00006 -0.00007 -0.00036 -0.00042 1.58007 A10 1.54565 0.00017 0.00010 0.00173 0.00183 1.54748 A11 1.56070 0.00007 0.00007 0.00039 0.00046 1.56116 A12 1.56070 0.00006 0.00007 0.00039 0.00046 1.56116 A13 3.14119 0.00001 0.00000 0.00003 0.00003 3.14123 A14 3.16099 -0.00009 -0.00013 -0.00072 -0.00085 3.16015 A15 3.18120 -0.00014 -0.00002 -0.00163 -0.00165 3.17955 A16 3.10199 0.00014 0.00002 0.00163 0.00165 3.10363 A17 3.16207 -0.00011 -0.00014 -0.00079 -0.00092 3.16115 A18 3.14159 -0.00001 0.00000 0.00000 0.00000 3.14159 D1 1.58104 -0.00003 -0.00007 -0.00039 -0.00046 1.58057 D2 -1.58064 0.00002 0.00007 0.00036 0.00043 -1.58022 D3 1.62496 -0.00011 0.00006 -0.00153 -0.00147 1.62349 D4 -1.55624 0.00003 0.00008 0.00010 0.00018 -1.55606 D5 -1.58064 0.00004 0.00007 0.00036 0.00043 -1.58022 D6 -1.56095 -0.00003 -0.00007 -0.00036 -0.00043 -1.56138 D7 1.55624 -0.00003 -0.00008 -0.00010 -0.00018 1.55606 D8 1.54575 0.00017 0.00010 0.00172 0.00183 1.54757 Item Value Threshold Converged? Maximum Force 0.000274 0.000450 YES RMS Force 0.000101 0.000300 YES Maximum Displacement 0.001486 0.001800 YES RMS Displacement 0.000728 0.001200 YES Predicted change in Energy=-1.435028D-06 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1293 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.6185 -DE/DX = 0.0 ! ! R3 R(1,4) 2.1293 -DE/DX = -0.0001 ! ! R4 R(1,5) 1.6121 -DE/DX = -0.0003 ! ! R5 R(1,6) 1.6121 -DE/DX = -0.0003 ! ! R6 R(1,7) 1.6185 -DE/DX = 0.0 ! ! A1 A(2,1,3) 90.5557 -DE/DX = 0.0 ! ! A2 A(2,1,4) 93.0975 -DE/DX = -0.0001 ! ! A3 A(2,1,6) 89.1717 -DE/DX = 0.0 ! ! A4 A(2,1,7) 90.5557 -DE/DX = -0.0001 ! ! A5 A(3,1,4) 90.5557 -DE/DX = 0.0 ! ! A6 A(3,1,5) 89.4215 -DE/DX = 0.0 ! ! A7 A(3,1,6) 89.4215 -DE/DX = 0.0 ! ! A8 A(4,1,5) 89.1717 -DE/DX = 0.0 ! ! A9 A(4,1,7) 90.5557 -DE/DX = -0.0001 ! ! A10 A(5,1,6) 88.559 -DE/DX = 0.0002 ! ! A11 A(5,1,7) 89.4215 -DE/DX = 0.0001 ! ! A12 A(6,1,7) 89.4215 -DE/DX = 0.0001 ! ! A13 L(2,1,5,3,-1) 179.9772 -DE/DX = 0.0 ! ! A14 L(3,1,7,2,-1) 181.1115 -DE/DX = -0.0001 ! ! A15 L(4,1,6,2,-1) 182.2693 -DE/DX = -0.0001 ! ! A16 L(2,1,5,3,-2) 177.7307 -DE/DX = 0.0001 ! ! A17 L(3,1,7,2,-2) 181.1733 -DE/DX = -0.0001 ! ! A18 L(4,1,6,2,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 90.5867 -DE/DX = 0.0 ! ! D2 D(2,1,6,3) -90.5642 -DE/DX = 0.0 ! ! D3 D(2,1,7,4) 93.1032 -DE/DX = -0.0001 ! ! D4 D(2,1,7,6) -89.166 -DE/DX = 0.0 ! ! D5 D(3,1,5,4) -90.5642 -DE/DX = 0.0 ! ! D6 D(3,1,6,5) -89.4358 -DE/DX = 0.0 ! ! D7 D(4,1,7,5) 89.166 -DE/DX = 0.0 ! ! D8 D(5,1,7,6) 88.5647 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 -0.056667 -0.056667 2 17 0 0.000000 -0.114217 2.071829 3 9 0 1.618334 -0.072808 -0.072808 4 17 0 0.000000 2.071829 -0.114217 5 9 0 0.000000 -0.076940 -1.668679 6 9 0 0.000000 -1.668679 -0.076940 7 9 0 -1.618334 -0.072808 -0.072808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 Cl 2.129274 0.000000 3 F 1.618495 2.687041 0.000000 4 Cl 2.129274 3.091536 2.687041 0.000000 5 F 1.612139 3.740693 2.272845 2.652085 0.000000 6 F 1.612139 2.652085 2.272845 3.740693 2.251059 7 F 1.618495 2.687041 3.236669 2.687041 2.272845 6 7 6 F 0.000000 7 F 2.272845 0.000000 Stoichiometry Cl2F4S Framework group C2V[C2(S),SGV(Cl2F2),SGV'(F2)] Deg. of freedom 6 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.332587 2 17 0 0.000000 1.545768 -1.131793 3 9 0 1.618334 0.000000 0.355413 4 17 0 0.000000 -1.545768 -1.131793 5 9 0 0.000000 -1.125529 1.486786 6 9 0 0.000000 1.125529 1.486786 7 9 0 -1.618334 0.000000 0.355413 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7958295 1.6056118 1.2725195 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (A1) (B1) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (A2) (B2) (B1) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (A2) (B2) Virtual (A1) (B2) (A1) (B1) (A1) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (A2) (B1) (A2) (B2) (A1) (A1) (B2) (B1) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A2) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (B1) (A2) (B1) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (B2) (B1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.58646-101.58646 -89.29133 -24.76438 -24.76438 Alpha occ. eigenvalues -- -24.76432 -24.76432 -9.50529 -9.50526 -8.29824 Alpha occ. eigenvalues -- -7.27063 -7.27061 -7.25825 -7.25824 -7.25824 Alpha occ. eigenvalues -- -7.25823 -6.26484 -6.26324 -6.26295 -1.34835 Alpha occ. eigenvalues -- -1.26612 -1.24639 -1.23478 -0.92730 -0.86197 Alpha occ. eigenvalues -- -0.78555 -0.64599 -0.62862 -0.62390 -0.52692 Alpha occ. eigenvalues -- -0.52449 -0.51195 -0.49322 -0.47921 -0.45101 Alpha occ. eigenvalues -- -0.44416 -0.44358 -0.43905 -0.40470 -0.37477 Alpha occ. eigenvalues -- -0.35931 -0.35022 -0.33832 Alpha virt. eigenvalues -- -0.18049 -0.02954 0.01599 0.05569 0.27508 Alpha virt. eigenvalues -- 0.31261 0.31344 0.32007 0.36929 0.42816 Alpha virt. eigenvalues -- 0.43668 0.43764 0.43948 0.46109 0.48975 Alpha virt. eigenvalues -- 0.49727 0.50777 0.55616 0.62860 0.68112 Alpha virt. eigenvalues -- 0.78091 0.82521 0.83054 0.83132 0.83489 Alpha virt. eigenvalues -- 0.84209 0.87734 0.88191 0.88317 1.07586 Alpha virt. eigenvalues -- 1.10367 1.10478 1.11678 1.12333 1.14684 Alpha virt. eigenvalues -- 1.17183 1.20341 1.25442 1.27437 1.33185 Alpha virt. eigenvalues -- 1.42465 1.43484 1.46036 1.63389 1.71738 Alpha virt. eigenvalues -- 1.71875 1.73003 1.75840 1.79429 1.80063 Alpha virt. eigenvalues -- 1.80356 1.80615 1.92392 1.93286 1.96246 Alpha virt. eigenvalues -- 1.97176 1.97607 1.99948 2.00076 2.00301 Alpha virt. eigenvalues -- 2.09828 2.13879 2.22262 2.46144 2.53912 Alpha virt. eigenvalues -- 2.70744 2.87772 4.00913 4.05371 4.18159 Alpha virt. eigenvalues -- 4.23676 4.66148 5.02841 5.56246 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 13.590336 0.219896 0.150301 0.219896 0.202163 0.202163 2 Cl 0.219896 17.001281 -0.027400 -0.081348 0.000761 -0.033638 3 F 0.150301 -0.027400 9.247059 -0.027400 -0.025430 -0.025430 4 Cl 0.219896 -0.081348 -0.027400 17.001281 -0.033638 0.000761 5 F 0.202163 0.000761 -0.025430 -0.033638 9.201841 -0.032363 6 F 0.202163 -0.033638 -0.025430 0.000761 -0.032363 9.201841 7 F 0.150301 -0.027400 0.000713 -0.027400 -0.025430 -0.025430 7 1 S 0.150301 2 Cl -0.027400 3 F 0.000713 4 Cl -0.027400 5 F -0.025430 6 F -0.025430 7 F 9.247059 Mulliken charges: 1 1 S 1.264944 2 Cl -0.052152 3 F -0.292415 4 Cl -0.052152 5 F -0.287905 6 F -0.287905 7 F -0.292415 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.264944 2 Cl -0.052152 3 F -0.292415 4 Cl -0.052152 5 F -0.287905 6 F -0.287905 7 F -0.292415 Electronic spatial extent (au): = 980.0453 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.3775 Tot= 0.3775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.3947 YY= -56.9574 ZZ= -56.9420 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9634 YY= 0.4740 ZZ= 0.4894 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 16.8822 XYY= 0.0000 XXY= 0.0000 XXZ= 7.1442 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.3277 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -197.7418 YYYY= -466.4980 ZZZZ= -373.8379 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -114.0683 XXZZ= -96.9849 YYZZ= -129.7084 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.059541841892D+02 E-N=-5.493299596521D+03 KE= 1.710947976059D+03 Symmetry A1 KE= 9.182097318654D+02 Symmetry A2 KE= 5.882612165546D+01 Symmetry B1 KE= 1.814485859013D+02 Symmetry B2 KE= 5.524635366367D+02 B after Tr= 0.000000 0.051281 0.051281 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 F,1,B2,2,A1 Cl,1,B3,2,A2,3,D1,0 F,1,B4,3,A3,2,D2,0 F,1,B5,2,A4,3,D3,0 F,1,B6,2,A5,3,D4,0 Variables: B1=2.12927422 B2=1.6184953 B3=2.12927422 B4=1.61213857 B5=1.61213857 B6=1.6184953 A1=90.55574406 A2=93.09754231 A3=89.42146288 A4=89.17172247 A5=90.55574406 D1=-90.58665995 D2=-177.73073849 D3=89.41334005 D4=178.82668009 1\1\GINC-COMPUTE-0-5\FOpt\RB3LYP\6-31G(d)\Cl2F4S1\ZDANOVSKAIA\29-Aug-2 019\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\SCl2F4 (cis)\\0,1 \S,0.,-0.0566674436,-0.0566674436\Cl,0.,-0.1142171781,2.0718289079\F,1 .6183343261,-0.0728080378,-0.0728080378\Cl,0.,2.0718289079,-0.11421717 81\F,0.,-0.0769395294,-1.668678556\F,0.,-1.668678556,-0.0769395294\F,- 1.6183343261,-0.0728080378,-0.0728080378\\Version=EM64L-G09RevD.01\Sta te=1-A1\HF=-1717.788476\RMSD=5.794e-09\RMSF=2.189e-04\Dipole=0.,0.1050 069,0.1050069\Quadrupole=-0.7162272,0.3581136,0.3581136,0.,0.,0.005717 \PG=C02V [C2(S1),SGV(Cl2F2),SGV'(F2)]\\@ THE PROBLEM WITH THE LADDER OF SUCCESS IS YOU CAN'T CLIMB IT WHILE YOU'RE TWIDDLING YOUR THUMBS. Job cpu time: 0 days 0 hours 2 minutes 21.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Aug 29 08:44:48 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-13362/402302/Gau-24377.chk" ------------ SCl2F4 (cis) ------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. S,0,0.,-0.0566674436,-0.0566674436 Cl,0,0.,-0.1142171781,2.0718289079 F,0,1.6183343261,-0.0728080378,-0.0728080378 Cl,0,0.,2.0718289079,-0.1142171781 F,0,0.,-0.0769395294,-1.668678556 F,0,0.,-1.668678556,-0.0769395294 F,0,-1.6183343261,-0.0728080378,-0.0728080378 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1293 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.6185 calculate D2E/DX2 analytically ! ! R3 R(1,4) 2.1293 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.6121 calculate D2E/DX2 analytically ! ! R5 R(1,6) 1.6121 calculate D2E/DX2 analytically ! ! R6 R(1,7) 1.6185 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 90.5557 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 93.0975 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 89.1717 calculate D2E/DX2 analytically ! ! A4 A(2,1,7) 90.5557 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 90.5557 calculate D2E/DX2 analytically ! ! A6 A(3,1,5) 89.4215 calculate D2E/DX2 analytically ! ! A7 A(3,1,6) 89.4215 calculate D2E/DX2 analytically ! ! A8 A(4,1,5) 89.1717 calculate D2E/DX2 analytically ! ! A9 A(4,1,7) 90.5557 calculate D2E/DX2 analytically ! ! A10 A(5,1,6) 88.559 calculate D2E/DX2 analytically ! ! A11 A(5,1,7) 89.4215 calculate D2E/DX2 analytically ! ! A12 A(6,1,7) 89.4215 calculate D2E/DX2 analytically ! ! A13 L(2,1,5,3,-1) 179.9772 calculate D2E/DX2 analytically ! ! A14 L(3,1,7,2,-1) 181.1115 calculate D2E/DX2 analytically ! ! A15 L(4,1,6,2,-1) 182.2693 calculate D2E/DX2 analytically ! ! A16 L(2,1,5,3,-2) 177.7307 calculate D2E/DX2 analytically ! ! A17 L(3,1,7,2,-2) 181.1733 calculate D2E/DX2 analytically ! ! A18 L(4,1,6,2,-2) 180.0 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) 90.5867 calculate D2E/DX2 analytically ! ! D2 D(2,1,6,3) -90.5642 calculate D2E/DX2 analytically ! ! D3 D(2,1,7,4) 93.1032 calculate D2E/DX2 analytically ! ! D4 D(2,1,7,6) -89.166 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,4) -90.5642 calculate D2E/DX2 analytically ! ! D6 D(3,1,6,5) -89.4358 calculate D2E/DX2 analytically ! ! D7 D(4,1,7,5) 89.166 calculate D2E/DX2 analytically ! ! D8 D(5,1,7,6) 88.5647 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 -0.056667 -0.056667 2 17 0 0.000000 -0.114217 2.071829 3 9 0 1.618334 -0.072808 -0.072808 4 17 0 0.000000 2.071829 -0.114217 5 9 0 0.000000 -0.076940 -1.668679 6 9 0 0.000000 -1.668679 -0.076940 7 9 0 -1.618334 -0.072808 -0.072808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 Cl 2.129274 0.000000 3 F 1.618495 2.687041 0.000000 4 Cl 2.129274 3.091536 2.687041 0.000000 5 F 1.612139 3.740693 2.272845 2.652085 0.000000 6 F 1.612139 2.652085 2.272845 3.740693 2.251059 7 F 1.618495 2.687041 3.236669 2.687041 2.272845 6 7 6 F 0.000000 7 F 2.272845 0.000000 Stoichiometry Cl2F4S Framework group C2V[C2(S),SGV(Cl2F2),SGV'(F2)] Deg. of freedom 6 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.332587 2 17 0 0.000000 1.545768 -1.131793 3 9 0 1.618334 0.000000 0.355413 4 17 0 0.000000 -1.545768 -1.131793 5 9 0 0.000000 -1.125529 1.486786 6 9 0 0.000000 1.125529 1.486786 7 9 0 -1.618334 0.000000 0.355413 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7958295 1.6056118 1.2725195 Standard basis: 6-31G(d) (6D, 7F) There are 46 symmetry adapted cartesian basis functions of A1 symmetry. There are 14 symmetry adapted cartesian basis functions of A2 symmetry. There are 24 symmetry adapted cartesian basis functions of B1 symmetry. There are 33 symmetry adapted cartesian basis functions of B2 symmetry. There are 46 symmetry adapted basis functions of A1 symmetry. There are 14 symmetry adapted basis functions of A2 symmetry. There are 24 symmetry adapted basis functions of B1 symmetry. There are 33 symmetry adapted basis functions of B2 symmetry. 117 basis functions, 268 primitive gaussians, 117 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 705.9541841892 Hartrees. NAtoms= 7 NActive= 7 NUniq= 4 SFac= 3.06D+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= 117 RedAO= T EigKep= 2.44D-03 NBF= 46 14 24 33 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 46 14 24 33 Initial guess from the checkpoint file: "/scratch/webmo-13362/402302/Gau-24377.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 (B2) (A1) (A1) (A1) (B1) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (A2) (B2) (B1) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (A2) (B2) Virtual (A1) (B2) (A1) (B1) (A1) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (A2) (B1) (A2) (B2) (A1) (A1) (B2) (B1) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A2) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (B1) (A2) (B1) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (B2) (B1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=29981802. 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) = -1717.78847599 A.U. after 1 cycles NFock= 1 Conv=0.24D-08 -V/T= 2.0040 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 117 NBasis= 117 NAE= 43 NBE= 43 NFC= 0 NFV= 0 NROrb= 117 NOA= 43 NOB= 43 NVA= 74 NVB= 74 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. Keep R1 ints in memory in symmetry-blocked form, NReq=29923131. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 2.12D-14 6.67D-09 XBig12= 6.40D+01 6.18D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 2.12D-14 6.67D-09 XBig12= 9.21D+00 9.95D-01. 15 vectors produced by pass 2 Test12= 2.12D-14 6.67D-09 XBig12= 5.94D-01 2.46D-01. 15 vectors produced by pass 3 Test12= 2.12D-14 6.67D-09 XBig12= 1.70D-02 3.60D-02. 15 vectors produced by pass 4 Test12= 2.12D-14 6.67D-09 XBig12= 3.73D-04 4.72D-03. 15 vectors produced by pass 5 Test12= 2.12D-14 6.67D-09 XBig12= 2.84D-06 2.83D-04. 13 vectors produced by pass 6 Test12= 2.12D-14 6.67D-09 XBig12= 7.57D-09 1.47D-05. 6 vectors produced by pass 7 Test12= 2.12D-14 6.67D-09 XBig12= 1.47D-11 7.21D-07. 3 vectors produced by pass 8 Test12= 2.12D-14 6.67D-09 XBig12= 2.61D-14 4.46D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 112 with 15 vectors. Isotropic polarizability for W= 0.000000 45.81 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 (B2) (A1) (A1) (A1) (B1) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (A2) (B2) (B1) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (A2) (B2) Virtual (A1) (B2) (A1) (B1) (A1) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (A2) (B1) (A2) (B2) (A1) (A1) (B2) (B1) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A2) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (B1) (A2) (B1) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (B2) (B1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.58646-101.58646 -89.29133 -24.76438 -24.76438 Alpha occ. eigenvalues -- -24.76432 -24.76432 -9.50529 -9.50526 -8.29824 Alpha occ. eigenvalues -- -7.27063 -7.27061 -7.25825 -7.25824 -7.25824 Alpha occ. eigenvalues -- -7.25823 -6.26484 -6.26324 -6.26295 -1.34835 Alpha occ. eigenvalues -- -1.26612 -1.24639 -1.23478 -0.92730 -0.86197 Alpha occ. eigenvalues -- -0.78555 -0.64599 -0.62862 -0.62390 -0.52692 Alpha occ. eigenvalues -- -0.52449 -0.51195 -0.49322 -0.47921 -0.45101 Alpha occ. eigenvalues -- -0.44416 -0.44358 -0.43905 -0.40470 -0.37477 Alpha occ. eigenvalues -- -0.35931 -0.35022 -0.33832 Alpha virt. eigenvalues -- -0.18049 -0.02954 0.01599 0.05569 0.27508 Alpha virt. eigenvalues -- 0.31261 0.31344 0.32007 0.36929 0.42816 Alpha virt. eigenvalues -- 0.43668 0.43764 0.43948 0.46109 0.48975 Alpha virt. eigenvalues -- 0.49727 0.50777 0.55616 0.62860 0.68112 Alpha virt. eigenvalues -- 0.78091 0.82521 0.83054 0.83132 0.83489 Alpha virt. eigenvalues -- 0.84209 0.87734 0.88191 0.88317 1.07586 Alpha virt. eigenvalues -- 1.10367 1.10478 1.11678 1.12333 1.14684 Alpha virt. eigenvalues -- 1.17183 1.20341 1.25442 1.27437 1.33185 Alpha virt. eigenvalues -- 1.42465 1.43484 1.46036 1.63389 1.71738 Alpha virt. eigenvalues -- 1.71875 1.73003 1.75840 1.79429 1.80063 Alpha virt. eigenvalues -- 1.80356 1.80615 1.92392 1.93286 1.96246 Alpha virt. eigenvalues -- 1.97176 1.97607 1.99948 2.00076 2.00301 Alpha virt. eigenvalues -- 2.09828 2.13879 2.22262 2.46144 2.53912 Alpha virt. eigenvalues -- 2.70744 2.87772 4.00913 4.05371 4.18159 Alpha virt. eigenvalues -- 4.23676 4.66148 5.02841 5.56246 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 13.590336 0.219896 0.150301 0.219896 0.202163 0.202163 2 Cl 0.219896 17.001281 -0.027400 -0.081348 0.000761 -0.033638 3 F 0.150301 -0.027400 9.247059 -0.027400 -0.025430 -0.025430 4 Cl 0.219896 -0.081348 -0.027400 17.001281 -0.033638 0.000761 5 F 0.202163 0.000761 -0.025430 -0.033638 9.201841 -0.032363 6 F 0.202163 -0.033638 -0.025430 0.000761 -0.032363 9.201841 7 F 0.150301 -0.027400 0.000713 -0.027400 -0.025430 -0.025430 7 1 S 0.150301 2 Cl -0.027400 3 F 0.000713 4 Cl -0.027400 5 F -0.025430 6 F -0.025430 7 F 9.247059 Mulliken charges: 1 1 S 1.264944 2 Cl -0.052152 3 F -0.292415 4 Cl -0.052152 5 F -0.287905 6 F -0.287905 7 F -0.292415 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.264944 2 Cl -0.052152 3 F -0.292415 4 Cl -0.052152 5 F -0.287905 6 F -0.287905 7 F -0.292415 APT charges: 1 1 S 2.993386 2 Cl -0.348323 3 F -0.597171 4 Cl -0.348323 5 F -0.551199 6 F -0.551199 7 F -0.597171 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 2.993386 2 Cl -0.348323 3 F -0.597171 4 Cl -0.348323 5 F -0.551199 6 F -0.551199 7 F -0.597171 Electronic spatial extent (au): = 980.0453 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.3775 Tot= 0.3775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.3947 YY= -56.9574 ZZ= -56.9420 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9634 YY= 0.4740 ZZ= 0.4894 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 16.8822 XYY= 0.0000 XXY= 0.0000 XXZ= 7.1442 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.3277 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -197.7418 YYYY= -466.4980 ZZZZ= -373.8379 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -114.0683 XXZZ= -96.9849 YYZZ= -129.7084 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.059541841892D+02 E-N=-5.493299599164D+03 KE= 1.710947977164D+03 Symmetry A1 KE= 9.182097321459D+02 Symmetry A2 KE= 5.882612186214D+01 Symmetry B1 KE= 1.814485861508D+02 Symmetry B2 KE= 5.524635370056D+02 Exact polarizability: 32.859 0.000 57.463 0.000 0.000 47.109 Approx polarizability: 51.166 0.000 91.044 0.000 0.000 74.901 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 --- -0.0050 -0.0049 -0.0024 9.0417 9.2016 11.8246 Low frequencies --- 204.7967 213.2178 258.1164 Diagonal vibrational polarizability: 10.8673826 23.5551805 21.2432176 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 A1 B2 Frequencies -- 204.7967 213.2178 258.1164 Red. masses -- 23.7753 29.6370 20.5590 Frc consts -- 0.5875 0.7938 0.8070 IR Inten -- 0.0000 0.0372 0.3473 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 -0.15 0.00 0.08 0.00 2 17 0.39 0.00 0.00 0.00 0.48 0.31 0.00 -0.10 -0.19 3 9 0.00 0.35 0.00 0.00 0.00 -0.39 0.00 0.44 0.00 4 17 -0.39 0.00 0.00 0.00 -0.48 0.31 0.00 -0.10 0.19 5 9 0.48 0.00 0.00 0.00 0.11 -0.05 0.00 -0.33 -0.39 6 9 -0.48 0.00 0.00 0.00 -0.11 -0.05 0.00 -0.33 0.39 7 9 0.00 -0.35 0.00 0.00 0.00 -0.39 0.00 0.44 0.00 4 5 6 B1 B2 A1 Frequencies -- 314.6236 334.8539 337.7387 Red. masses -- 23.0248 29.9014 25.5698 Frc consts -- 1.3429 1.9754 1.7185 IR Inten -- 1.6564 11.3915 1.2337 Atom AN X Y Z X Y Z X Y Z 1 16 -0.29 0.00 0.00 0.00 -0.16 0.00 0.00 0.00 0.06 2 17 0.30 0.00 0.00 0.00 0.37 -0.44 0.00 0.39 -0.23 3 9 -0.30 0.00 -0.52 0.00 -0.31 0.00 -0.03 0.00 0.49 4 17 0.30 0.00 0.00 0.00 0.37 0.44 0.00 -0.39 -0.23 5 9 -0.02 0.00 0.00 0.00 -0.24 0.04 0.00 -0.19 -0.12 6 9 -0.02 0.00 0.00 0.00 -0.24 -0.04 0.00 0.19 -0.12 7 9 -0.30 0.00 0.52 0.00 -0.31 0.00 0.03 0.00 0.49 7 8 9 A1 A2 B2 Frequencies -- 384.0856 418.7208 491.3628 Red. masses -- 22.3748 19.2548 21.3143 Frc consts -- 1.9448 1.9890 3.0320 IR Inten -- 6.4818 0.0000 83.3543 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.20 0.00 0.00 0.00 0.00 0.40 0.00 2 17 0.00 -0.12 0.27 0.09 0.00 0.00 0.00 -0.07 -0.05 3 9 0.04 0.00 0.19 0.00 0.50 0.00 0.00 -0.40 0.00 4 17 0.00 0.12 0.27 -0.09 0.00 0.00 0.00 -0.07 0.05 5 9 0.00 -0.28 -0.53 -0.49 0.00 0.00 0.00 0.19 -0.46 6 9 0.00 0.28 -0.53 0.49 0.00 0.00 0.00 0.19 0.46 7 9 -0.04 0.00 0.19 0.00 -0.50 0.00 0.00 -0.40 0.00 10 11 12 B1 A1 A1 Frequencies -- 499.2534 548.0151 643.3852 Red. masses -- 19.7557 20.7418 19.2537 Frc consts -- 2.9013 3.6701 4.6958 IR Inten -- 9.1989 67.6076 1.9375 Atom AN X Y Z X Y Z X Y Z 1 16 -0.24 0.00 0.00 0.00 0.00 -0.36 0.00 0.00 0.13 2 17 0.02 0.00 0.00 0.00 -0.01 0.03 0.00 0.02 -0.03 3 9 -0.34 0.00 0.32 0.13 0.00 0.30 0.70 0.00 -0.05 4 17 0.02 0.00 0.00 0.00 0.01 0.03 0.00 -0.02 -0.03 5 9 0.50 0.00 0.00 0.00 0.57 -0.04 0.00 -0.07 -0.01 6 9 0.50 0.00 0.00 0.00 -0.57 -0.04 0.00 0.07 -0.01 7 9 -0.34 0.00 -0.32 -0.13 0.00 0.30 -0.70 0.00 -0.05 13 14 15 B2 A1 B1 Frequencies -- 811.0798 831.2413 904.4206 Red. masses -- 24.2757 23.8241 25.1447 Frc consts -- 9.4091 9.6989 12.1182 IR Inten -- 278.4304 348.2524 286.4425 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.63 0.00 0.00 0.00 0.61 0.69 0.00 0.00 2 17 0.00 -0.04 0.02 0.00 0.01 -0.01 -0.01 0.00 0.00 3 9 0.00 -0.07 0.00 -0.08 0.00 -0.06 -0.51 0.00 -0.03 4 17 0.00 -0.04 -0.02 0.00 -0.01 -0.01 -0.01 0.00 0.00 5 9 0.00 -0.40 0.37 0.00 0.35 -0.43 -0.05 0.00 0.00 6 9 0.00 -0.40 -0.37 0.00 -0.35 -0.43 -0.05 0.00 0.00 7 9 0.00 -0.07 0.00 0.08 0.00 -0.06 -0.51 0.00 0.03 ------------------- - 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 9 and mass 18.99840 Atom 4 has atomic number 17 and mass 34.96885 Atom 5 has atomic number 9 and mass 18.99840 Atom 6 has atomic number 9 and mass 18.99840 Atom 7 has atomic number 9 and mass 18.99840 Molecular mass: 177.90339 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1004.962465 1124.020923 1418.242464 X 0.000000 0.000000 1.000000 Y 1.000000 0.000000 0.000000 Z 0.000000 1.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08619 0.07706 0.06107 Rotational constants (GHZ): 1.79583 1.60561 1.27252 Zero-point vibrational energy 43035.1 (Joules/Mol) 10.28564 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 294.66 306.77 371.37 452.67 481.78 (Kelvin) 485.93 552.61 602.45 706.96 718.31 788.47 925.69 1166.96 1195.97 1301.26 Zero-point correction= 0.016391 (Hartree/Particle) Thermal correction to Energy= 0.023547 Thermal correction to Enthalpy= 0.024491 Thermal correction to Gibbs Free Energy= -0.015042 Sum of electronic and zero-point Energies= -1717.772085 Sum of electronic and thermal Energies= -1717.764929 Sum of electronic and thermal Enthalpies= -1717.763985 Sum of electronic and thermal Free Energies= -1717.803518 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.776 25.484 83.204 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.435 Rotational 0.889 2.981 27.484 Vibrational 12.998 19.522 14.285 Vibration 1 0.640 1.833 2.090 Vibration 2 0.644 1.821 2.016 Vibration 3 0.667 1.749 1.674 Vibration 4 0.702 1.646 1.338 Vibration 5 0.716 1.606 1.237 Vibration 6 0.718 1.600 1.223 Vibration 7 0.753 1.504 1.023 Vibration 8 0.782 1.430 0.896 Vibration 9 0.847 1.269 0.680 Vibration 10 0.855 1.252 0.660 Vibration 11 0.903 1.144 0.548 Q Log10(Q) Ln(Q) Total Bot 0.829584D+07 6.918860 15.931265 Total V=0 0.287263D+15 14.458280 33.291419 Vib (Bot) 0.392622D-06 -6.406025 -14.750417 Vib (Bot) 1 0.971822D+00 -0.012413 -0.028583 Vib (Bot) 2 0.930309D+00 -0.031373 -0.072238 Vib (Bot) 3 0.753192D+00 -0.123094 -0.283435 Vib (Bot) 4 0.599392D+00 -0.222289 -0.511840 Vib (Bot) 5 0.556319D+00 -0.254676 -0.586413 Vib (Bot) 6 0.550573D+00 -0.259185 -0.596796 Vib (Bot) 7 0.469394D+00 -0.328463 -0.756313 Vib (Bot) 8 0.419757D+00 -0.377002 -0.868080 Vib (Bot) 9 0.337040D+00 -0.472319 -1.087555 Vib (Bot) 10 0.329416D+00 -0.482255 -1.110434 Vib (Bot) 11 0.286911D+00 -0.542253 -1.248584 Vib (V=0) 0.135955D+02 1.133394 2.609737 Vib (V=0) 1 0.159290D+01 0.202189 0.465558 Vib (V=0) 2 0.155616D+01 0.192054 0.442222 Vib (V=0) 3 0.140405D+01 0.147381 0.339358 Vib (V=0) 4 0.128056D+01 0.107399 0.247296 Vib (V=0) 5 0.124799D+01 0.096212 0.221535 Vib (V=0) 6 0.124373D+01 0.094725 0.218113 Vib (V=0) 7 0.118581D+01 0.074014 0.170423 Vib (V=0) 8 0.115284D+01 0.061768 0.142226 Vib (V=0) 9 0.110299D+01 0.042571 0.098024 Vib (V=0) 10 0.109876D+01 0.040903 0.094183 Vib (V=0) 11 0.107647D+01 0.032002 0.073687 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.932678D+08 7.969732 18.350985 Rotational 0.226545D+06 5.355154 12.330697 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000000 -0.000614246 -0.000614246 2 17 0.000000000 0.000072821 -0.000056195 3 9 0.000033789 0.000073884 0.000073884 4 17 0.000000000 -0.000056195 0.000072821 5 9 0.000000000 0.000178480 0.000271371 6 9 0.000000000 0.000271371 0.000178480 7 9 -0.000033789 0.000073884 0.000073884 ------------------------------------------------------------------- Cartesian Forces: Max 0.000614246 RMS 0.000218940 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000273594 RMS 0.000100581 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 --- 0.08343 0.08641 0.09508 0.10708 0.11498 Eigenvalues --- 0.13444 0.15412 0.16869 0.19545 0.24311 Eigenvalues --- 0.26779 0.28648 0.30694 0.33191 0.35276 Angle between quadratic step and forces= 23.61 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00048241 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000013 ClnCor: largest displacement from symmetrization is 1.40D-07 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.02375 -0.00006 0.00000 0.00030 0.00030 4.02405 R2 3.05851 0.00003 0.00000 0.00015 0.00015 3.05866 R3 4.02375 -0.00006 0.00000 0.00030 0.00030 4.02405 R4 3.04650 -0.00027 0.00000 -0.00123 -0.00123 3.04527 R5 3.04650 -0.00027 0.00000 -0.00123 -0.00123 3.04527 R6 3.05851 0.00003 0.00000 0.00015 0.00015 3.05866 A1 1.58050 -0.00002 0.00000 -0.00027 -0.00027 1.58022 A2 1.62486 -0.00011 0.00000 -0.00107 -0.00107 1.62378 A3 1.55634 -0.00003 0.00000 -0.00010 -0.00010 1.55624 A4 1.58050 -0.00007 0.00000 -0.00027 -0.00027 1.58022 A5 1.58050 -0.00004 0.00000 -0.00027 -0.00027 1.58022 A6 1.56070 0.00003 0.00000 0.00030 0.00030 1.56100 A7 1.56070 0.00005 0.00000 0.00030 0.00030 1.56100 A8 1.55634 -0.00003 0.00000 -0.00010 -0.00010 1.55624 A9 1.58050 -0.00006 0.00000 -0.00027 -0.00027 1.58022 A10 1.54565 0.00017 0.00000 0.00127 0.00127 1.54692 A11 1.56070 0.00007 0.00000 0.00030 0.00030 1.56100 A12 1.56070 0.00006 0.00000 0.00030 0.00030 1.56100 A13 3.14119 0.00001 0.00000 0.00002 0.00002 3.14122 A14 3.16099 -0.00009 0.00000 -0.00055 -0.00055 3.16044 A15 3.18120 -0.00014 0.00000 -0.00117 -0.00117 3.18003 A16 3.10199 0.00014 0.00000 0.00117 0.00117 3.10316 A17 3.16207 -0.00011 0.00000 -0.00060 -0.00060 3.16147 A18 3.14159 -0.00001 0.00000 0.00000 0.00000 3.14159 D1 1.58104 -0.00003 0.00000 -0.00030 -0.00030 1.58074 D2 -1.58064 0.00002 0.00000 0.00028 0.00028 -1.58037 D3 1.62496 -0.00011 0.00000 -0.00108 -0.00108 1.62388 D4 -1.55624 0.00003 0.00000 0.00009 0.00009 -1.55615 D5 -1.58064 0.00004 0.00000 0.00028 0.00028 -1.58037 D6 -1.56095 -0.00003 0.00000 -0.00028 -0.00028 -1.56123 D7 1.55624 -0.00003 0.00000 -0.00009 -0.00009 1.55615 D8 1.54575 0.00017 0.00000 0.00127 0.00127 1.54701 Item Value Threshold Converged? Maximum Force 0.000274 0.000450 YES RMS Force 0.000101 0.000300 YES Maximum Displacement 0.001090 0.001800 YES RMS Displacement 0.000482 0.001200 YES Predicted change in Energy=-9.487040D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1293 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.6185 -DE/DX = 0.0 ! ! R3 R(1,4) 2.1293 -DE/DX = -0.0001 ! ! R4 R(1,5) 1.6121 -DE/DX = -0.0003 ! ! R5 R(1,6) 1.6121 -DE/DX = -0.0003 ! ! R6 R(1,7) 1.6185 -DE/DX = 0.0 ! ! A1 A(2,1,3) 90.5557 -DE/DX = 0.0 ! ! A2 A(2,1,4) 93.0975 -DE/DX = -0.0001 ! ! A3 A(2,1,6) 89.1717 -DE/DX = 0.0 ! ! A4 A(2,1,7) 90.5557 -DE/DX = -0.0001 ! ! A5 A(3,1,4) 90.5557 -DE/DX = 0.0 ! ! A6 A(3,1,5) 89.4215 -DE/DX = 0.0 ! ! A7 A(3,1,6) 89.4215 -DE/DX = 0.0 ! ! A8 A(4,1,5) 89.1717 -DE/DX = 0.0 ! ! A9 A(4,1,7) 90.5557 -DE/DX = -0.0001 ! ! A10 A(5,1,6) 88.559 -DE/DX = 0.0002 ! ! A11 A(5,1,7) 89.4215 -DE/DX = 0.0001 ! ! A12 A(6,1,7) 89.4215 -DE/DX = 0.0001 ! ! A13 L(2,1,5,3,-1) 179.9772 -DE/DX = 0.0 ! ! A14 L(3,1,7,2,-1) 181.1115 -DE/DX = -0.0001 ! ! A15 L(4,1,6,2,-1) 182.2693 -DE/DX = -0.0001 ! ! A16 L(2,1,5,3,-2) 177.7307 -DE/DX = 0.0001 ! ! A17 L(3,1,7,2,-2) 181.1733 -DE/DX = -0.0001 ! ! A18 L(4,1,6,2,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 90.5867 -DE/DX = 0.0 ! ! D2 D(2,1,6,3) -90.5642 -DE/DX = 0.0 ! ! D3 D(2,1,7,4) 93.1032 -DE/DX = -0.0001 ! ! D4 D(2,1,7,6) -89.166 -DE/DX = 0.0 ! ! D5 D(3,1,5,4) -90.5642 -DE/DX = 0.0 ! ! D6 D(3,1,6,5) -89.4358 -DE/DX = 0.0 ! ! D7 D(4,1,7,5) 89.166 -DE/DX = 0.0 ! ! D8 D(5,1,7,6) 88.5647 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-5\Freq\RB3LYP\6-31G(d)\Cl2F4S1\ZDANOVSKAIA\29-Aug-2 019\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\SCl2F4 (cis)\\0,1\S,0.,-0.0566674436,-0.0566674436\Cl,0.,-0.114 2171781,2.0718289079\F,1.6183343261,-0.0728080378,-0.0728080378\Cl,0., 2.0718289079,-0.1142171781\F,0.,-0.0769395294,-1.668678556\F,0.,-1.668 678556,-0.0769395294\F,-1.6183343261,-0.0728080378,-0.0728080378\\Vers ion=EM64L-G09RevD.01\State=1-A1\HF=-1717.788476\RMSD=2.408e-09\RMSF=2. 189e-04\ZeroPoint=0.0163912\Thermal=0.0235469\Dipole=0.,0.1050074,0.10 50074\DipoleDeriv=2.6210657,0.,0.,0.,3.1795462,0.0529909,0.,0.0529909, 3.1795462,-0.1322856,0.,0.,0.,-0.2231793,0.0766506,0.,0.1272373,-0.689 504,-0.8562997,0.1451723,0.1451723,0.0690179,-0.467606,0.0034304,0.069 0179,0.0034304,-0.467606,-0.1322856,0.,0.,0.,-0.689504,0.1272373,0.,0. 0766506,-0.2231793,-0.3219475,0.,0.,0.,-0.4716804,-0.0886866,0.,-0.175 053,-0.8599706,-0.3219475,0.,0.,0.,-0.8599706,-0.175053,0.,-0.0886866, -0.4716804,-0.8562997,-0.1451723,-0.1451723,-0.0690179,-0.467606,0.003 4304,-0.0690179,0.0034304,-0.467606\Polar=32.8586231,0.,52.2859407,0., -5.1769497,52.2859407\PG=C02V [C2(S1),SGV(Cl2F2),SGV'(F2)]\NImag=0\\0. 63744810,0.,0.50744346,0.,0.01011217,0.50744346,-0.02749166,0.,0.,0.03 449940,0.,-0.03013079,0.00641659,0.,0.03868704,0.,0.00441605,-0.061809 20,0.,0.00003428,0.12556327,-0.22980504,0.00261666,0.00261666,-0.00853 084,0.00074519,0.00714354,0.28899324,0.01572731,-0.06279882,-0.0014043 1,-0.00098937,0.00477467,0.00120905,0.00233645,0.07443888,0.01572731,- 0.00140431,-0.06279882,0.02185446,-0.00056932,-0.01441438,0.00233645,0 .00011799,0.07443888,-0.02749166,0.,0.,0.00328911,0.,0.,-0.00853084,0. 02185446,-0.00098937,0.03449940,0.,-0.06180920,0.00441605,0.,-0.010373 74,0.00574399,0.00714354,-0.01441438,0.00120905,0.,0.12556327,0.,0.006 41659,-0.03013079,0.,0.01837431,-0.01037374,0.00074519,-0.00056932,0.0 0477467,0.,0.00003428,0.03868704,-0.06142734,0.,0.,0.00153180,0.,0.,-0 .01752502,-0.00146177,-0.03905340,0.00523304,0.,0.,0.08054280,0.,-0.06 034934,-0.01811212,0.,0.00297766,-0.00148969,0.00101332,0.00891262,0.0 0170958,0.,-0.01922090,-0.02422529,0.,0.08062075,0.,-0.00002407,-0.229 55649,0.,0.00053873,-0.00533068,-0.01226885,-0.00133660,-0.01756707,0. ,-0.01112273,-0.01070952,0.,-0.00337043,0.30258423,-0.06142734,0.,0.,0 .00523304,0.,0.,-0.01752502,-0.03905340,-0.00146177,0.00153180,0.,0.,0 .00916974,0.,0.,0.08054280,0.,-0.22955649,-0.00002407,0.,-0.01070952,- 0.01112273,-0.01226885,-0.01756707,-0.00133660,0.,-0.00533068,0.000538 73,0.,-0.02185340,0.01665170,0.,0.30258423,0.,-0.01811212,-0.06034934, 0.,-0.02422529,-0.01922090,0.00101332,0.00170958,0.00891262,0.,-0.0014 8969,0.00297766,0.,0.04377837,-0.02185340,0.,-0.00337043,0.08062075,-0 .22980504,-0.00261666,-0.00261666,-0.00853084,-0.00074519,-0.00714354, -0.00707647,0.00158631,0.00158631,-0.00853084,-0.00714354,-0.00074519, -0.01752502,-0.00101332,0.01226885,-0.01752502,0.01226885,-0.00101332, 0.28899324,-0.01572731,-0.06279882,-0.00140431,0.00098937,0.00477467,0 .00120905,-0.00158631,0.00665410,0.00027360,-0.02185446,-0.01441438,-0 .00056932,0.00146177,0.00891262,-0.00133660,0.03905340,-0.01756707,0.0 0170958,-0.00233645,0.07443888,-0.01572731,-0.00140431,-0.06279882,-0. 02185446,-0.00056932,-0.01441438,-0.00158631,0.00027360,0.00665410,0.0 0098937,0.00120905,0.00477467,0.03905340,0.00170958,-0.01756707,0.0014 6177,-0.00133660,0.00891262,-0.00233645,0.00011799,0.07443888\\0.,0.00 061425,0.00061425,0.,-0.00007282,0.00005619,-0.00003379,-0.00007388,-0 .00007388,0.,0.00005619,-0.00007282,0.,-0.00017848,-0.00027137,0.,-0.0 0027137,-0.00017848,0.00003379,-0.00007388,-0.00007388\\\@ EVOLUTION IN THE BEGINNING GOD MADE MAN. HE WORKED THE DIRT WITH HIS HANDS. THEN GOD DECIDED TO GIVE MAN SCIENCE, MAN SHOULD BE USEFUL (LIKE AN APPLIANCE.) BUT SOON MAN'S KNOWLEDGE GREW TOO GREAT, TO THE HEADING SCIENCE HE COULDN'T RELATE SO GOD SAID "LETS HAVE DIFFERENT FIELDS, WE'LL DIVIDE THEM UP, SEE WHAT IT YIELDS." ENTER PHYSICS, CHEMISTRY, BIO THEY SPRANG UP AROUND THE NILE. BUT CHEMISTRY SURPASSED THE REST FAR AND AWAY IT WAS THE BEST. EXPERIMENT WAS GOD'S DECREE EXPERIMENT DID CHEMISTS WITH LOTS OF GLEE BUT SOON THEIR TESTS BEGAN TO BOG, THEY FOUND THEMSELVES DEEP IN A FOG. "GIVE US SOME HELP" THEY CRIED TO GOD. GOD LOOKED AROUND, THEN GAVE THE NOD. ENTER EINSTEIN, HEISENBERG, BOHR, REACTION PATHS WERE CLEAR ONCE MORE. WITH THEORISTS GOD SEND DIRECTION AND THEN HE STOPPED, HE'D MADE PERFECTION. -- THOMAS A. HOLME, 1981 Job cpu time: 0 days 0 hours 1 minutes 1.8 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Aug 29 08:44:57 2019.