Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/456301/Gau-13473.inp" -scrdir="/scratch/webmo-13362/456301/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 13474. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 13-Feb-2020 ****************************************** %NProcShared=6 Will use up to 6 processors via shared memory. -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 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=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---- ClF5 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl F 1 B1 F 1 B2 2 A1 F 1 B3 2 A2 3 D1 0 F 1 B4 3 A3 2 D2 0 F 1 B5 2 A4 3 D3 0 Variables: B1 1.71 B2 1.71 B3 1.71 B4 1.71 B5 1.71 A1 90. A2 90. A3 90. A4 90. D1 -90. D2 -180. D3 90. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.71 estimate D2E/DX2 ! ! R2 R(1,3) 1.71 estimate D2E/DX2 ! ! R3 R(1,4) 1.71 estimate D2E/DX2 ! ! R4 R(1,5) 1.71 estimate D2E/DX2 ! ! R5 R(1,6) 1.71 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(3,1,4) 90.0 estimate D2E/DX2 ! ! A5 A(3,1,5) 90.0 estimate D2E/DX2 ! ! A6 A(3,1,6) 90.0 estimate D2E/DX2 ! ! A7 A(4,1,5) 90.0 estimate D2E/DX2 ! ! A8 A(5,1,6) 90.0 estimate D2E/DX2 ! ! A9 L(2,1,5,3,-1) 180.0 estimate D2E/DX2 ! ! A10 L(4,1,6,2,-1) 180.0 estimate D2E/DX2 ! ! A11 L(2,1,5,3,-2) 180.0 estimate D2E/DX2 ! ! A12 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(3,1,5,4) -90.0 estimate D2E/DX2 ! ! D4 D(3,1,6,5) -90.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 31 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 1.710000 3 9 0 1.710000 0.000000 0.000000 4 9 0 0.000000 1.710000 0.000000 5 9 0 0.000000 -0.000000 -1.710000 6 9 0 0.000000 -1.710000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 F 1.710000 0.000000 3 F 1.710000 2.418305 0.000000 4 F 1.710000 2.418305 2.418305 0.000000 5 F 1.710000 3.420000 2.418305 2.418305 0.000000 6 F 1.710000 2.418305 2.418305 3.420000 2.418305 6 6 F 0.000000 Stoichiometry ClF5 Framework group C4V[C4(FCl),2SGV(F2)] Deg. of freedom 3 Full point group C4V NOp 8 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 17 0 -0.000000 -0.000000 0.248226 2 9 0 0.000000 1.710000 0.248226 3 9 0 0.000000 0.000000 -1.461774 4 9 0 -1.710000 0.000000 0.248226 5 9 0 -0.000000 -1.710000 0.248226 6 9 0 1.710000 -0.000000 0.248226 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1877345 3.1877345 2.2743007 Standard basis: 6-31G(d) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A1 symmetry. There are 10 symmetry adapted cartesian basis functions of A2 symmetry. There are 22 symmetry adapted cartesian basis functions of B1 symmetry. There are 22 symmetry adapted cartesian basis functions of B2 symmetry. There are 40 symmetry adapted basis functions of A1 symmetry. There are 10 symmetry adapted basis functions of A2 symmetry. There are 22 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. 94 basis functions, 192 primitive gaussians, 94 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 403.5998053443 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 94 RedAO= T EigKep= 2.11D-03 NBF= 40 10 22 22 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 40 10 22 22 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (B2) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (B2) (A1) (E) (E) (A1) (B1) (E) (E) (B2) (A1) (E) (E) (B2) (E) (E) (A2) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (B1) (E) (E) (A1) (B2) (B2) (A1) (E) (E) (A1) (B1) (E) (E) (B2) (E) (E) (A1) (A2) (E) (E) (A1) (B2) (E) (E) (B2) (B1) (E) (E) (B1) (A2) (A1) (E) (E) (B2) (A1) (B2) (E) (E) (A2) (E) (E) (B1) (A1) (E) (E) (E) (E) (A1) (B2) (A1) (A1) (B2) (E) (E) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=15492535. 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) = -958.973385541 A.U. after 15 cycles NFock= 15 Conv=0.16D-08 -V/T= 2.0051 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (B2) (A1) (E) (E) (A1) (E) (E) (B1) (B2) (A1) (E) (E) (E) (E) (B2) (A2) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (B1) (E) (E) (A1) (B2) (B2) (A1) (B1) (E) (E) (A1) (E) (E) (B2) (E) (E) (A1) (A2) (E) (E) (A1) (B2) (E) (E) (B2) (B1) (B1) (E) (E) (E) (E) (A2) (A1) (A1) (B2) (B2) (E) (E) (E) (E) (A2) (B1) (A1) (E) (E) (E) (E) (A1) (B2) (A1) (A1) (B2) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.95538 -24.80577 -24.74109 -24.74109 -24.74108 Alpha occ. eigenvalues -- -24.74108 -9.82312 -7.58562 -7.58562 -7.57906 Alpha occ. eigenvalues -- -1.33573 -1.23421 -1.21971 -1.21971 -1.18584 Alpha occ. eigenvalues -- -0.93530 -0.65317 -0.65317 -0.64929 -0.50237 Alpha occ. eigenvalues -- -0.50237 -0.49098 -0.47706 -0.46080 -0.43566 Alpha occ. eigenvalues -- -0.43566 -0.43363 -0.43363 -0.43334 -0.40619 Alpha occ. eigenvalues -- -0.35786 Alpha virt. eigenvalues -- -0.20145 -0.09243 -0.09243 0.30481 0.41065 Alpha virt. eigenvalues -- 0.41065 0.42945 0.50196 0.52612 0.52612 Alpha virt. eigenvalues -- 0.73614 0.74602 1.02668 1.03281 1.09469 Alpha virt. eigenvalues -- 1.09738 1.09738 1.11760 1.12589 1.12589 Alpha virt. eigenvalues -- 1.17888 1.24545 1.24545 1.29791 1.35855 Alpha virt. eigenvalues -- 1.37658 1.37658 1.44516 1.46873 1.72653 Alpha virt. eigenvalues -- 1.72653 1.73165 1.75317 1.79703 1.80944 Alpha virt. eigenvalues -- 1.80944 1.82104 1.82104 1.82384 1.82508 Alpha virt. eigenvalues -- 1.84959 1.85436 1.87555 1.88947 1.88947 Alpha virt. eigenvalues -- 1.91711 1.91711 1.91794 1.93458 1.98171 Alpha virt. eigenvalues -- 2.06872 2.06872 2.31470 2.31470 2.47568 Alpha virt. eigenvalues -- 2.67825 2.81200 3.72365 3.75164 4.35712 Alpha virt. eigenvalues -- 4.48670 4.48670 5.74878 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 15.046993 0.048123 0.105277 0.048123 0.048123 0.048123 2 F 0.048123 9.330139 -0.015451 -0.007241 0.001105 -0.007241 3 F 0.105277 -0.015451 9.214027 -0.015451 -0.015451 -0.015451 4 F 0.048123 -0.007241 -0.015451 9.330139 -0.007241 0.001105 5 F 0.048123 0.001105 -0.015451 -0.007241 9.330139 -0.007241 6 F 0.048123 -0.007241 -0.015451 0.001105 -0.007241 9.330139 Mulliken charges: 1 1 Cl 1.655238 2 F -0.349434 3 F -0.257501 4 F -0.349434 5 F -0.349434 6 F -0.349434 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 1.655238 2 F -0.349434 3 F -0.257501 4 F -0.349434 5 F -0.349434 6 F -0.349434 Electronic spatial extent (au): = 539.9662 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3540 Tot= 0.3540 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.0804 YY= -39.0804 ZZ= -34.4342 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5488 YY= -1.5488 ZZ= 3.0975 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= -1.9132 XYY= 0.0000 XXY= 0.0000 XXZ= -1.4501 XZZ= -0.0000 YZZ= 0.0000 YYZ= -1.4501 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -194.5719 YYYY= -194.5719 ZZZZ= -88.0540 XXXY= 0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -63.1493 XXZZ= -47.0036 YYZZ= -47.0036 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.035998053443D+02 E-N=-3.087389323269D+03 KE= 9.541421300215D+02 Symmetry A1 KE= 6.445475110966D+02 Symmetry A2 KE= 1.273788101271D+01 Symmetry B1 KE= 1.484283689561D+02 Symmetry B2 KE= 1.484283689561D+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 17 -0.025284599 0.000000000 -0.000000000 2 9 0.014888313 -0.000000000 0.000087796 3 9 -0.034268652 0.000000000 0.000000000 4 9 0.014888313 0.000087796 -0.000000000 5 9 0.014888313 -0.000000000 -0.000087796 6 9 0.014888313 -0.000087796 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.034268652 RMS 0.012248196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034268652 RMS 0.013120776 Search for a local minimum. Step number 1 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.05600 0.07082 0.10633 0.12619 0.12619 Eigenvalues --- 0.18156 0.25000 0.34713 0.34713 0.34713 Eigenvalues --- 0.34713 0.34713 RFO step: Lambda=-2.82403975D-02 EMin= 5.59969105D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.649 Iteration 1 RMS(Cart)= 0.07685839 RMS(Int)= 0.00666301 Iteration 2 RMS(Cart)= 0.00578165 RMS(Int)= 0.00380526 Iteration 3 RMS(Cart)= 0.00001266 RMS(Int)= 0.00380524 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00380524 ClnCor: largest displacement from symmetrization is 3.09D-02 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.23143 0.00009 0.00000 0.00015 0.00546 3.23689 R2 3.23143 -0.03427 0.00000 -0.05923 -0.05926 3.17217 R3 3.23143 0.00009 0.00000 0.00015 0.00546 3.23689 R4 3.23143 0.00009 0.00000 0.00015 0.00546 3.23689 R5 3.23143 0.00009 0.00000 0.00015 0.00546 3.23689 A1 1.57080 -0.00875 0.00000 -0.07731 -0.07988 1.49092 A2 1.57080 -0.00000 0.00000 -0.00000 -0.00637 1.56443 A3 1.57080 0.00000 0.00000 0.00000 -0.00637 1.56443 A4 1.57080 -0.00962 0.00000 -0.08358 -0.07988 1.49092 A5 1.57080 -0.01312 0.00000 -0.08498 -0.07988 1.49092 A6 1.57080 -0.01924 0.00000 -0.09278 -0.07988 1.49092 A7 1.57080 0.00000 0.00000 0.00000 -0.00637 1.56443 A8 1.57080 0.00000 0.00000 0.00000 -0.00637 1.56443 A9 3.14159 -0.02187 0.00000 -0.16229 -0.15976 2.98183 A10 3.14159 -0.00000 0.00000 -0.00000 -0.01273 3.12886 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A12 3.14159 0.02887 0.00000 0.17636 0.15925 3.30084 D1 1.57080 -0.00875 0.00000 -0.07731 -0.07963 1.49117 D2 -1.57080 0.00875 0.00000 0.07731 0.07963 -1.49117 D3 -1.57080 0.00962 0.00000 0.08358 0.07963 -1.49117 D4 -1.57080 0.01312 0.00000 0.08498 0.07963 -1.49117 Item Value Threshold Converged? Maximum Force 0.034269 0.000450 NO RMS Force 0.013121 0.000300 NO Maximum Displacement 0.230701 0.001800 NO RMS Displacement 0.073315 0.001200 NO Predicted change in Energy=-1.344838D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.090723 -0.000000 -0.000000 2 9 0 0.045955 -0.000000 1.707425 3 9 0 1.587918 -0.000000 -0.000000 4 9 0 0.045955 1.707425 -0.000000 5 9 0 0.045955 -0.000000 -1.707425 6 9 0 0.045955 -1.707425 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 F 1.712887 0.000000 3 F 1.678641 2.300641 0.000000 4 F 1.712887 2.414664 2.300641 0.000000 5 F 1.712887 3.414850 2.300641 2.414664 0.000000 6 F 1.712887 2.414664 2.300641 3.414850 2.414664 6 6 F 0.000000 Stoichiometry ClF5 Framework group C4V[C4(FCl),2SGV(F2)] Deg. of freedom 3 Full point group C4V NOp 8 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 17 0 0.000000 -0.000000 0.323035 2 9 0 0.000000 1.707425 0.186357 3 9 0 -0.000000 0.000000 -1.355606 4 9 0 -1.707425 0.000000 0.186357 5 9 0 -0.000000 -1.707425 0.186357 6 9 0 1.707425 -0.000000 0.186357 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3254652 3.3254652 2.2811655 Standard basis: 6-31G(d) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A1 symmetry. There are 10 symmetry adapted cartesian basis functions of A2 symmetry. There are 22 symmetry adapted cartesian basis functions of B1 symmetry. There are 22 symmetry adapted cartesian basis functions of B2 symmetry. There are 40 symmetry adapted basis functions of A1 symmetry. There are 10 symmetry adapted basis functions of A2 symmetry. There are 22 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. 94 basis functions, 192 primitive gaussians, 94 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 407.9358414203 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 94 RedAO= T EigKep= 1.61D-03 NBF= 40 10 22 22 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 40 10 22 22 Initial guess from the checkpoint file: "/scratch/webmo-13362/456301/Gau-13474.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) (A1) (B2) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (B2) (A1) (E) (E) (A1) (E) (E) (B1) (B2) (A1) (E) (E) (E) (E) (B2) (A2) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (B1) (E) (E) (A1) (B2) (B2) (A1) (B1) (E) (E) (A1) (E) (E) (B2) (E) (E) (A1) (A2) (E) (E) (A1) (B2) (E) (E) (B2) (B1) (B1) (E) (E) (E) (E) (A2) (A1) (A1) (B2) (B2) (E) (E) (E) (E) (A2) (B1) (A1) (E) (E) (E) (E) (A1) (B2) (A1) (A1) (B2) (A1) (E) (E) (A1) ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=15492535. 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) = -958.982989998 A.U. after 13 cycles NFock= 13 Conv=0.76D-08 -V/T= 2.0051 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 17 0.014061022 -0.000000000 -0.000000000 2 9 -0.000656745 -0.000000000 -0.007132961 3 9 -0.011434042 0.000000000 0.000000000 4 9 -0.000656745 -0.007132961 0.000000000 5 9 -0.000656745 0.000000000 0.007132961 6 9 -0.000656745 0.007132961 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.014061022 RMS 0.005445138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011434042 RMS 0.004000181 Search for a local minimum. Step number 2 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -9.60D-03 DEPred=-1.34D-02 R= 7.14D-01 TightC=F SS= 1.41D+00 RLast= 3.25D-01 DXNew= 5.0454D-01 9.7545D-01 Trust test= 7.14D-01 RLast= 3.25D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06142 0.10162 0.12018 0.12500 0.14246 Eigenvalues --- 0.19653 0.24909 0.32157 0.34713 0.34713 Eigenvalues --- 0.34713 0.36607 RFO step: Lambda=-9.93015442D-04 EMin= 6.14208091D-02 Quartic linear search produced a step of 0.02024. Iteration 1 RMS(Cart)= 0.01157322 RMS(Int)= 0.00006894 Iteration 2 RMS(Cart)= 0.00000343 RMS(Int)= 0.00006886 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006886 ClnCor: largest displacement from symmetrization is 8.35D-04 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.23689 -0.00716 0.00011 -0.02068 -0.02056 3.21632 R2 3.17217 -0.01143 -0.00120 -0.03495 -0.03615 3.13602 R3 3.23689 -0.00716 0.00011 -0.02068 -0.02056 3.21632 R4 3.23689 -0.00716 0.00011 -0.02068 -0.02056 3.21632 R5 3.23689 -0.00716 0.00011 -0.02068 -0.02056 3.21632 A1 1.49092 0.00005 -0.00162 0.00121 -0.00047 1.49044 A2 1.56443 0.00001 -0.00013 0.00008 -0.00008 1.56435 A3 1.56443 0.00001 -0.00013 0.00007 -0.00008 1.56435 A4 1.49092 0.00006 -0.00162 0.00101 -0.00047 1.49044 A5 1.49092 0.00008 -0.00162 0.00100 -0.00047 1.49044 A6 1.49092 0.00011 -0.00162 0.00080 -0.00047 1.49044 A7 1.56443 0.00001 -0.00013 0.00026 -0.00008 1.56435 A8 1.56443 0.00002 -0.00013 0.00023 -0.00008 1.56435 A9 2.98183 0.00013 -0.00323 0.00221 -0.00095 2.98089 A10 3.12886 0.00002 -0.00026 0.00015 -0.00015 3.12871 A11 3.14159 -0.00000 0.00000 0.00001 0.00000 3.14159 A12 3.30084 -0.00016 0.00322 -0.00181 0.00094 3.30178 D1 1.49117 0.00005 -0.00161 0.00121 -0.00047 1.49070 D2 -1.49117 -0.00005 0.00161 -0.00121 0.00047 -1.49070 D3 -1.49117 -0.00005 0.00161 -0.00100 0.00047 -1.49070 D4 -1.49117 -0.00007 0.00161 -0.00099 0.00047 -1.49070 Item Value Threshold Converged? Maximum Force 0.011434 0.000450 NO RMS Force 0.004000 0.000300 NO Maximum Displacement 0.030325 0.001800 NO RMS Displacement 0.011515 0.001200 NO Predicted change in Energy=-5.034512D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.087640 -0.000000 -0.000000 2 9 0 0.048975 -0.000000 1.696514 3 9 0 1.571871 -0.000000 -0.000000 4 9 0 0.048975 1.696514 -0.000000 5 9 0 0.048975 -0.000000 -1.696514 6 9 0 0.048975 -1.696514 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 F 1.702005 0.000000 3 F 1.659511 2.279774 0.000000 4 F 1.702005 2.399233 2.279774 0.000000 5 F 1.702005 3.393027 2.279774 2.399233 0.000000 6 F 1.702005 2.399233 2.279774 3.393027 2.399233 6 6 F 0.000000 Stoichiometry ClF5 Framework group C4V[C4(FCl),2SGV(F2)] Deg. of freedom 3 Full point group C4V NOp 8 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 17 0 0.000000 -0.000000 0.320222 2 9 0 0.000000 1.696514 0.183607 3 9 0 -0.000000 0.000000 -1.339289 4 9 0 -1.696514 0.000000 0.183607 5 9 0 -0.000000 -1.696514 0.183607 6 9 0 1.696514 -0.000000 0.183607 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3785375 3.3785375 2.3106031 Standard basis: 6-31G(d) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A1 symmetry. There are 10 symmetry adapted cartesian basis functions of A2 symmetry. There are 22 symmetry adapted cartesian basis functions of B1 symmetry. There are 22 symmetry adapted cartesian basis functions of B2 symmetry. There are 40 symmetry adapted basis functions of A1 symmetry. There are 10 symmetry adapted basis functions of A2 symmetry. There are 22 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. 94 basis functions, 192 primitive gaussians, 94 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 411.0009178160 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 94 RedAO= T EigKep= 1.54D-03 NBF= 40 10 22 22 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 40 10 22 22 Initial guess from the checkpoint file: "/scratch/webmo-13362/456301/Gau-13474.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) (A1) (B2) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (B2) (A1) (E) (E) (A1) (E) (E) (B1) (B2) (A1) (E) (E) (B2) (E) (E) (A2) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (B1) (E) (E) (A1) (B2) (B2) (A1) (E) (E) (B1) (E) (E) (A1) (B2) (E) (E) (A1) (A2) (E) (E) (B2) (A1) (B2) (E) (E) (B1) (E) (E) (A1) (B1) (A2) (E) (E) (B2) (E) (E) (A2) (B1) (A1) (B2) (E) (E) (A1) (E) (E) (E) (E) (A1) (B2) (A1) (B2) (A1) (E) (E) (A1) (A1) ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=15492535. 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) = -958.983614599 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0050 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 17 0.005357039 -0.000000000 -0.000000000 2 9 -0.000716551 -0.000000000 -0.001763357 3 9 -0.002490835 0.000000000 -0.000000000 4 9 -0.000716551 -0.001763357 0.000000000 5 9 -0.000716551 0.000000000 0.001763357 6 9 -0.000716551 0.001763357 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.005357039 RMS 0.001656529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002490835 RMS 0.001045418 Search for a local minimum. Step number 3 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -6.25D-04 DEPred=-5.03D-04 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 5.48D-02 DXNew= 8.4853D-01 1.6437D-01 Trust test= 1.24D+00 RLast= 5.48D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06149 0.10184 0.12087 0.12516 0.14531 Eigenvalues --- 0.19684 0.24904 0.26108 0.34713 0.34713 Eigenvalues --- 0.34713 0.35328 RFO step: Lambda=-3.42651879D-05 EMin= 6.14905389D-02 Quartic linear search produced a step of 0.29094. Iteration 1 RMS(Cart)= 0.00342221 RMS(Int)= 0.00001341 Iteration 2 RMS(Cart)= 0.00001216 RMS(Int)= 0.00000681 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000681 ClnCor: largest displacement from symmetrization is 4.57D-04 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.21632 -0.00182 -0.00598 -0.00060 -0.00638 3.20994 R2 3.13602 -0.00249 -0.01052 -0.00115 -0.01167 3.12435 R3 3.21632 -0.00182 -0.00598 -0.00060 -0.00638 3.20994 R4 3.21632 -0.00182 -0.00598 -0.00060 -0.00638 3.20994 R5 3.21632 -0.00182 -0.00598 -0.00060 -0.00638 3.20994 A1 1.49044 0.00033 -0.00014 0.00371 0.00356 1.49400 A2 1.56435 0.00005 -0.00002 0.00077 0.00056 1.56491 A3 1.56435 0.00006 -0.00002 0.00077 0.00056 1.56491 A4 1.49044 0.00037 -0.00014 0.00370 0.00356 1.49400 A5 1.49044 0.00050 -0.00014 0.00371 0.00356 1.49400 A6 1.49044 0.00073 -0.00014 0.00370 0.00356 1.49400 A7 1.56435 0.00008 -0.00002 0.00039 0.00056 1.56491 A8 1.56435 0.00011 -0.00002 0.00044 0.00056 1.56491 A9 2.98089 0.00084 -0.00028 0.00742 0.00711 2.98800 A10 3.12871 0.00012 -0.00004 0.00154 0.00111 3.12982 A11 3.14159 -0.00001 0.00000 0.00002 0.00000 3.14159 A12 3.30178 -0.00110 0.00027 -0.00730 -0.00705 3.29474 D1 1.49070 0.00033 -0.00014 0.00366 0.00352 1.49423 D2 -1.49070 -0.00033 0.00014 -0.00366 -0.00352 -1.49423 D3 -1.49070 -0.00036 0.00014 -0.00368 -0.00352 -1.49423 D4 -1.49070 -0.00049 0.00014 -0.00369 -0.00352 -1.49423 Item Value Threshold Converged? Maximum Force 0.002491 0.000450 NO RMS Force 0.001045 0.000300 NO Maximum Displacement 0.009902 0.001800 NO RMS Displacement 0.003355 0.001200 NO Predicted change in Energy=-5.348231D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.082400 -0.000000 -0.000000 2 9 0 0.047921 -0.000000 1.693623 3 9 0 1.570937 -0.000000 -0.000000 4 9 0 0.047921 1.693623 -0.000000 5 9 0 0.047921 -0.000000 -1.693623 6 9 0 0.047921 -1.693623 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 F 1.698629 0.000000 3 F 1.653337 2.277704 0.000000 4 F 1.698629 2.395144 2.277704 0.000000 5 F 1.698629 3.387245 2.277704 2.395144 0.000000 6 F 1.698629 2.395144 2.277704 3.387245 2.395144 6 6 F 0.000000 Stoichiometry ClF5 Framework group C4V[C4(FCl),2SGV(F2)] Deg. of freedom 3 Full point group C4V NOp 8 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 17 0 -0.000000 0.000000 0.315671 2 9 0 0.000000 1.693623 0.185350 3 9 0 0.000000 -0.000000 -1.337666 4 9 0 -1.693623 0.000000 0.185350 5 9 0 -0.000000 -1.693623 0.185350 6 9 0 1.693623 -0.000000 0.185350 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3900329 3.3900329 2.3184982 Standard basis: 6-31G(d) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A1 symmetry. There are 10 symmetry adapted cartesian basis functions of A2 symmetry. There are 22 symmetry adapted cartesian basis functions of B1 symmetry. There are 22 symmetry adapted cartesian basis functions of B2 symmetry. There are 40 symmetry adapted basis functions of A1 symmetry. There are 10 symmetry adapted basis functions of A2 symmetry. There are 22 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. 94 basis functions, 192 primitive gaussians, 94 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 411.7947528712 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 94 RedAO= T EigKep= 1.53D-03 NBF= 40 10 22 22 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 40 10 22 22 Initial guess from the checkpoint file: "/scratch/webmo-13362/456301/Gau-13474.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) (A1) (A1) (B2) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (B2) (A1) (E) (E) (A1) (E) (E) (B1) (B2) (A1) (E) (E) (B2) (E) (E) (A2) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (B1) (E) (E) (A1) (B2) (B2) (A1) (E) (E) (B1) (A1) (E) (E) (B2) (E) (E) (A1) (A2) (E) (E) (B2) (A1) (B2) (E) (E) (B1) (E) (E) (A1) (B1) (A2) (E) (E) (B2) (E) (E) (A2) (B1) (A1) (B2) (E) (E) (A1) (E) (E) (E) (E) (A1) (B2) (A1) (B2) (A1) (E) (E) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=15492535. 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) = -958.983663591 A.U. after 9 cycles NFock= 9 Conv=0.49D-08 -V/T= 2.0050 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 17 -0.000197170 0.000000000 0.000000000 2 9 0.000119673 -0.000000000 0.000076190 3 9 -0.000281524 0.000000000 0.000000000 4 9 0.000119673 0.000076190 -0.000000000 5 9 0.000119673 -0.000000000 -0.000076190 6 9 0.000119673 -0.000076190 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000281524 RMS 0.000105050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000281524 RMS 0.000108623 Search for a local minimum. Step number 4 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.90D-05 DEPred=-5.35D-05 R= 9.16D-01 TightC=F SS= 1.41D+00 RLast= 2.24D-02 DXNew= 8.4853D-01 6.7214D-02 Trust test= 9.16D-01 RLast= 2.24D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06153 0.10196 0.12181 0.12548 0.14647 Eigenvalues --- 0.19997 0.24854 0.24918 0.34713 0.34713 Eigenvalues --- 0.34713 0.36639 RFO step: Lambda=-8.60682727D-07 EMin= 6.15345303D-02 Quartic linear search produced a step of -0.03804. Iteration 1 RMS(Cart)= 0.00053069 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000011 ClnCor: largest displacement from symmetrization is 6.52D-05 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.20994 0.00009 0.00024 -0.00011 0.00010 3.21005 R2 3.12435 -0.00028 0.00044 -0.00118 -0.00073 3.12362 R3 3.20994 0.00009 0.00024 -0.00011 0.00010 3.21005 R4 3.20994 0.00009 0.00024 -0.00011 0.00010 3.21005 R5 3.20994 0.00009 0.00024 -0.00011 0.00010 3.21005 A1 1.49400 -0.00007 -0.00014 -0.00039 -0.00052 1.49348 A2 1.56491 -0.00001 -0.00002 -0.00009 -0.00008 1.56483 A3 1.56491 -0.00001 -0.00002 -0.00009 -0.00008 1.56483 A4 1.49400 -0.00007 -0.00014 -0.00039 -0.00052 1.49348 A5 1.49400 -0.00010 -0.00014 -0.00039 -0.00052 1.49348 A6 1.49400 -0.00014 -0.00014 -0.00039 -0.00052 1.49348 A7 1.56491 -0.00002 -0.00002 -0.00003 -0.00008 1.56483 A8 1.56491 -0.00002 -0.00002 -0.00004 -0.00008 1.56483 A9 2.98800 -0.00017 -0.00027 -0.00078 -0.00105 2.98695 A10 3.12982 -0.00002 -0.00004 -0.00017 -0.00016 3.12966 A11 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 A12 3.29474 0.00022 0.00027 0.00077 0.00104 3.29577 D1 1.49423 -0.00007 -0.00013 -0.00038 -0.00052 1.49371 D2 -1.49423 0.00007 0.00013 0.00038 0.00052 -1.49371 D3 -1.49423 0.00007 0.00013 0.00039 0.00052 -1.49371 D4 -1.49423 0.00010 0.00013 0.00039 0.00052 -1.49371 Item Value Threshold Converged? Maximum Force 0.000282 0.000450 YES RMS Force 0.000109 0.000300 YES Maximum Displacement 0.001737 0.001800 YES RMS Displacement 0.000529 0.001200 YES Predicted change in Energy=-5.083436D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6986 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.6533 -DE/DX = -0.0003 ! ! R3 R(1,4) 1.6986 -DE/DX = 0.0001 ! ! R4 R(1,5) 1.6986 -DE/DX = 0.0001 ! ! R5 R(1,6) 1.6986 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 85.5999 -DE/DX = -0.0001 ! ! A2 A(2,1,4) 89.6627 -DE/DX = 0.0 ! ! A3 A(2,1,6) 89.6627 -DE/DX = 0.0 ! ! A4 A(3,1,4) 85.5999 -DE/DX = -0.0001 ! ! A5 A(3,1,5) 85.5999 -DE/DX = -0.0001 ! ! A6 A(3,1,6) 85.5999 -DE/DX = -0.0001 ! ! A7 A(4,1,5) 89.6627 -DE/DX = 0.0 ! ! A8 A(5,1,6) 89.6627 -DE/DX = 0.0 ! ! A9 L(2,1,5,3,-1) 171.1997 -DE/DX = -0.0002 ! ! A10 L(4,1,6,2,-1) 179.3255 -DE/DX = 0.0 ! ! A11 L(2,1,5,3,-2) 180.0 -DE/DX = 0.0 ! ! A12 L(4,1,6,2,-2) 188.7744 -DE/DX = 0.0002 ! ! D1 D(2,1,4,3) 85.6128 -DE/DX = -0.0001 ! ! D2 D(2,1,6,3) -85.6128 -DE/DX = 0.0001 ! ! D3 D(3,1,5,4) -85.6128 -DE/DX = 0.0001 ! ! D4 D(3,1,6,5) -85.6128 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.082400 -0.000000 -0.000000 2 9 0 0.047921 -0.000000 1.693623 3 9 0 1.570937 -0.000000 -0.000000 4 9 0 0.047921 1.693623 -0.000000 5 9 0 0.047921 -0.000000 -1.693623 6 9 0 0.047921 -1.693623 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 F 1.698629 0.000000 3 F 1.653337 2.277704 0.000000 4 F 1.698629 2.395144 2.277704 0.000000 5 F 1.698629 3.387245 2.277704 2.395144 0.000000 6 F 1.698629 2.395144 2.277704 3.387245 2.395144 6 6 F 0.000000 Stoichiometry ClF5 Framework group C4V[C4(FCl),2SGV(F2)] Deg. of freedom 3 Full point group C4V NOp 8 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 17 0 -0.000000 -0.000000 0.315671 2 9 0 0.000000 1.693623 0.185350 3 9 0 0.000000 0.000000 -1.337666 4 9 0 -1.693623 0.000000 0.185350 5 9 0 -0.000000 -1.693623 0.185350 6 9 0 1.693623 -0.000000 0.185350 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3900329 3.3900329 2.3184982 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (B2) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (B2) (A1) (E) (E) (A1) (E) (E) (B1) (B2) (A1) (E) (E) (B2) (E) (E) (A2) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (B1) (E) (E) (A1) (B2) (B2) (A1) (E) (E) (B1) (A1) (E) (E) (B2) (E) (E) (A1) (A2) (E) (E) (B2) (A1) (B2) (E) (E) (B1) (E) (E) (A1) (B1) (A2) (E) (E) (B2) (E) (E) (A2) (B1) (B2) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (B2) (A1) (B2) (A1) (E) (E) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.96237 -24.79141 -24.74127 -24.74126 -24.74126 Alpha occ. eigenvalues -- -24.74126 -9.82805 -7.59106 -7.59106 -7.58387 Alpha occ. eigenvalues -- -1.35485 -1.22826 -1.22422 -1.22422 -1.18776 Alpha occ. eigenvalues -- -0.93079 -0.65792 -0.65792 -0.65258 -0.50616 Alpha occ. eigenvalues -- -0.50616 -0.49497 -0.47915 -0.45598 -0.43562 Alpha occ. eigenvalues -- -0.43562 -0.43440 -0.42501 -0.42501 -0.40588 Alpha occ. eigenvalues -- -0.37265 Alpha virt. eigenvalues -- -0.16340 -0.08645 -0.08645 0.30514 0.37019 Alpha virt. eigenvalues -- 0.37019 0.44806 0.49982 0.55192 0.55192 Alpha virt. eigenvalues -- 0.74777 0.75452 1.02868 1.04951 1.09067 Alpha virt. eigenvalues -- 1.09067 1.09107 1.12112 1.12329 1.12329 Alpha virt. eigenvalues -- 1.17114 1.24790 1.24790 1.27858 1.36304 Alpha virt. eigenvalues -- 1.40026 1.40026 1.44683 1.46912 1.70962 Alpha virt. eigenvalues -- 1.71554 1.71554 1.73287 1.79447 1.79447 Alpha virt. eigenvalues -- 1.81390 1.81993 1.82522 1.84402 1.84402 Alpha virt. eigenvalues -- 1.87749 1.88959 1.88959 1.93286 1.93583 Alpha virt. eigenvalues -- 1.95361 1.95438 1.95819 1.95819 2.04449 Alpha virt. eigenvalues -- 2.07027 2.07027 2.24850 2.24850 2.57158 Alpha virt. eigenvalues -- 2.70817 2.88147 3.79133 3.83139 4.32227 Alpha virt. eigenvalues -- 4.32227 4.38093 6.40907 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 14.946514 0.067156 0.108670 0.067156 0.067156 0.067156 2 F 0.067156 9.323462 -0.023102 -0.009214 0.001063 -0.009214 3 F 0.108670 -0.023102 9.259316 -0.023102 -0.023102 -0.023102 4 F 0.067156 -0.009214 -0.023102 9.323462 -0.009214 0.001063 5 F 0.067156 0.001063 -0.023102 -0.009214 9.323462 -0.009214 6 F 0.067156 -0.009214 -0.023102 0.001063 -0.009214 9.323462 Mulliken charges: 1 1 Cl 1.676191 2 F -0.350153 3 F -0.275580 4 F -0.350153 5 F -0.350153 6 F -0.350153 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 1.676191 2 F -0.350153 3 F -0.275580 4 F -0.350153 5 F -0.350153 6 F -0.350153 Electronic spatial extent (au): = 519.9684 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= 0.8321 Tot= 0.8321 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8513 YY= -38.8513 ZZ= -34.2608 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5302 YY= -1.5302 ZZ= 3.0604 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= -2.1205 XYY= 0.0000 XXY= 0.0000 XXZ= -1.5813 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.5813 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -190.1777 YYYY= -190.1777 ZZZZ= -78.4194 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -61.9929 XXZZ= -44.7848 YYZZ= -44.7848 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.117947528712D+02 E-N=-3.103731898350D+03 KE= 9.542032608849D+02 Symmetry A1 KE= 6.444759923836D+02 Symmetry A2 KE= 1.273660244181D+01 Symmetry B1 KE= 1.484953330297D+02 Symmetry B2 KE= 1.484953330297D+02 B after Tr= 0.028261 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: Cl F,1,B1 F,1,B2,2,A1 F,1,B3,2,A2,3,D1,0 F,1,B4,3,A3,2,D2,0 F,1,B5,2,A4,3,D3,0 Variables: B1=1.69862927 B2=1.65333691 B3=1.69862927 B4=1.69862927 B5=1.69862927 A1=85.59987348 A2=89.66274667 A3=85.59987348 A4=89.66274667 D1=-85.61279178 D2=180. D3=85.61279178 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-5\FOpt\RB3LYP\6-31G(d)\Cl1F5\ZDANOVSKAIA\13-Feb-202 0\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\ClF5\\0,1\Cl,-0.082 3997481,-0.0000000043,0.\F,0.0479211789,-0.0000000002,1.6936227047\F,1 .5709371641,-0.0000000087,0.\F,0.0479211834,1.6936227,-0.0000000045\F, 0.0479211789,-0.0000000092,-1.6936227047\F,0.0479211744,-1.6936227094, 0.0000000045\\Version=ES64L-G16RevC.01\State=1-A1\HF=-958.9836636\RMSD =4.901e-09\RMSF=1.050e-04\Dipole=-0.3273797,0.,0.\Quadrupole=2.2752965 ,-1.1376482,-1.1376482,0.,0.,0.\PG=C04V [C4(F1Cl1),2SGV(F2)]\\@ The archive entry for this job was punched. The number of Unix installations has grown to 10, with more expected. -- The Unix Programmer's Manual, 2nd Edition, June, 1972. Job cpu time: 0 days 0 hours 0 minutes 56.1 seconds. Elapsed time: 0 days 0 hours 0 minutes 10.2 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Feb 13 08:33:44 2020. 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=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/456301/Gau-13474.chk" ---- ClF5 ---- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). Cl,0,-0.0823997481,-0.0000000043,0. F,0,0.0479211789,-0.0000000002,1.6936227047 F,0,1.5709371641,-0.0000000087,0. F,0,0.0479211834,1.6936227,-0.0000000045 F,0,0.0479211789,-0.0000000092,-1.6936227047 F,0,0.0479211744,-1.6936227094,0.0000000045 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6986 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.6533 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.6986 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.6986 calculate D2E/DX2 analytically ! ! R5 R(1,6) 1.6986 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 85.5999 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 89.6627 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 89.6627 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 85.5999 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 85.5999 calculate D2E/DX2 analytically ! ! A6 A(3,1,6) 85.5999 calculate D2E/DX2 analytically ! ! A7 A(4,1,5) 89.6627 calculate D2E/DX2 analytically ! ! A8 A(5,1,6) 89.6627 calculate D2E/DX2 analytically ! ! A9 L(2,1,5,3,-1) 171.1997 calculate D2E/DX2 analytically ! ! A10 L(4,1,6,2,-1) 179.3255 calculate D2E/DX2 analytically ! ! A11 L(2,1,5,3,-2) 180.0 calculate D2E/DX2 analytically ! ! A12 L(4,1,6,2,-2) 188.7744 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) 85.6128 calculate D2E/DX2 analytically ! ! D2 D(2,1,6,3) -85.6128 calculate D2E/DX2 analytically ! ! D3 D(3,1,5,4) -85.6128 calculate D2E/DX2 analytically ! ! D4 D(3,1,6,5) -85.6128 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.082400 -0.000000 -0.000000 2 9 0 0.047921 -0.000000 1.693623 3 9 0 1.570937 -0.000000 -0.000000 4 9 0 0.047921 1.693623 -0.000000 5 9 0 0.047921 -0.000000 -1.693623 6 9 0 0.047921 -1.693623 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 F 1.698629 0.000000 3 F 1.653337 2.277704 0.000000 4 F 1.698629 2.395144 2.277704 0.000000 5 F 1.698629 3.387245 2.277704 2.395144 0.000000 6 F 1.698629 2.395144 2.277704 3.387245 2.395144 6 6 F 0.000000 Stoichiometry ClF5 Framework group C4V[C4(FCl),2SGV(F2)] Deg. of freedom 3 Full point group C4V NOp 8 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 17 0 -0.000000 -0.000000 0.315671 2 9 0 0.000000 1.693623 0.185350 3 9 0 0.000000 0.000000 -1.337666 4 9 0 -1.693623 0.000000 0.185350 5 9 0 -0.000000 -1.693623 0.185350 6 9 0 1.693623 -0.000000 0.185350 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3900329 3.3900329 2.3184982 Standard basis: 6-31G(d) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A1 symmetry. There are 10 symmetry adapted cartesian basis functions of A2 symmetry. There are 22 symmetry adapted cartesian basis functions of B1 symmetry. There are 22 symmetry adapted cartesian basis functions of B2 symmetry. There are 40 symmetry adapted basis functions of A1 symmetry. There are 10 symmetry adapted basis functions of A2 symmetry. There are 22 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. 94 basis functions, 192 primitive gaussians, 94 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 411.7947528712 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 94 RedAO= T EigKep= 1.53D-03 NBF= 40 10 22 22 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 40 10 22 22 Initial guess from the checkpoint file: "/scratch/webmo-13362/456301/Gau-13474.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) (A1) (A1) (B2) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (B2) (A1) (E) (E) (A1) (E) (E) (B1) (B2) (A1) (E) (E) (B2) (E) (E) (A2) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (B1) (E) (E) (A1) (B2) (B2) (A1) (E) (E) (B1) (A1) (E) (E) (B2) (E) (E) (A1) (A2) (E) (E) (B2) (A1) (B2) (E) (E) (B1) (E) (E) (A1) (B1) (A2) (E) (E) (B2) (E) (E) (A2) (B1) (B2) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (B2) (A1) (B2) (A1) (E) (E) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=15492535. 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) = -958.983663591 A.U. after 1 cycles NFock= 1 Conv=0.10D-08 -V/T= 2.0050 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 94 NBasis= 94 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 94 NOA= 31 NOB= 31 NVA= 63 NVB= 63 **** Warning!!: The largest alpha MO coefficient is 0.12956537D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 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=111111 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=15477245. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 1.63D-14 8.33D-09 XBig12= 4.37D+01 4.38D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 1.63D-14 8.33D-09 XBig12= 1.11D+01 7.14D-01. 12 vectors produced by pass 2 Test12= 1.63D-14 8.33D-09 XBig12= 3.90D-01 2.11D-01. 12 vectors produced by pass 3 Test12= 1.63D-14 8.33D-09 XBig12= 9.31D-03 3.37D-02. 12 vectors produced by pass 4 Test12= 1.63D-14 8.33D-09 XBig12= 6.39D-05 2.66D-03. 12 vectors produced by pass 5 Test12= 1.63D-14 8.33D-09 XBig12= 8.91D-07 4.05D-04. 12 vectors produced by pass 6 Test12= 1.63D-14 8.33D-09 XBig12= 1.02D-08 2.52D-05. 6 vectors produced by pass 7 Test12= 1.63D-14 8.33D-09 XBig12= 2.37D-11 1.66D-06. 3 vectors produced by pass 8 Test12= 1.63D-14 8.33D-09 XBig12= 4.55D-14 6.91D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 93 with 12 vectors. Isotropic polarizability for W= 0.000000 28.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (B2) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (B2) (A1) (E) (E) (A1) (E) (E) (B1) (B2) (A1) (E) (E) (B2) (E) (E) (A2) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (B1) (E) (E) (A1) (B2) (B2) (A1) (E) (E) (B1) (A1) (E) (E) (B2) (E) (E) (A1) (A2) (E) (E) (B2) (A1) (B2) (E) (E) (B1) (E) (E) (A1) (B1) (A2) (E) (E) (B2) (E) (E) (A2) (B1) (B2) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (B2) (A1) (B2) (A1) (E) (E) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.96237 -24.79141 -24.74127 -24.74126 -24.74126 Alpha occ. eigenvalues -- -24.74126 -9.82805 -7.59106 -7.59106 -7.58387 Alpha occ. eigenvalues -- -1.35485 -1.22826 -1.22422 -1.22422 -1.18776 Alpha occ. eigenvalues -- -0.93079 -0.65792 -0.65792 -0.65258 -0.50616 Alpha occ. eigenvalues -- -0.50616 -0.49497 -0.47915 -0.45598 -0.43562 Alpha occ. eigenvalues -- -0.43562 -0.43440 -0.42501 -0.42501 -0.40588 Alpha occ. eigenvalues -- -0.37265 Alpha virt. eigenvalues -- -0.16340 -0.08645 -0.08645 0.30514 0.37019 Alpha virt. eigenvalues -- 0.37019 0.44806 0.49982 0.55192 0.55192 Alpha virt. eigenvalues -- 0.74777 0.75452 1.02868 1.04951 1.09067 Alpha virt. eigenvalues -- 1.09067 1.09107 1.12112 1.12329 1.12329 Alpha virt. eigenvalues -- 1.17114 1.24790 1.24790 1.27858 1.36304 Alpha virt. eigenvalues -- 1.40026 1.40026 1.44683 1.46912 1.70962 Alpha virt. eigenvalues -- 1.71554 1.71554 1.73287 1.79447 1.79447 Alpha virt. eigenvalues -- 1.81390 1.81993 1.82522 1.84402 1.84402 Alpha virt. eigenvalues -- 1.87749 1.88959 1.88959 1.93286 1.93583 Alpha virt. eigenvalues -- 1.95361 1.95438 1.95819 1.95819 2.04449 Alpha virt. eigenvalues -- 2.07027 2.07027 2.24850 2.24850 2.57158 Alpha virt. eigenvalues -- 2.70817 2.88147 3.79133 3.83139 4.32227 Alpha virt. eigenvalues -- 4.32227 4.38093 6.40907 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 14.946514 0.067156 0.108670 0.067156 0.067156 0.067156 2 F 0.067156 9.323462 -0.023102 -0.009214 0.001063 -0.009214 3 F 0.108670 -0.023102 9.259316 -0.023102 -0.023102 -0.023102 4 F 0.067156 -0.009214 -0.023102 9.323462 -0.009214 0.001063 5 F 0.067156 0.001063 -0.023102 -0.009214 9.323462 -0.009214 6 F 0.067156 -0.009214 -0.023102 0.001063 -0.009214 9.323462 Mulliken charges: 1 1 Cl 1.676190 2 F -0.350153 3 F -0.275580 4 F -0.350153 5 F -0.350153 6 F -0.350153 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 1.676190 2 F -0.350153 3 F -0.275580 4 F -0.350153 5 F -0.350153 6 F -0.350153 APT charges: 1 1 Cl 2.566853 2 F -0.548138 3 F -0.374301 4 F -0.548138 5 F -0.548138 6 F -0.548138 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Cl 2.566853 2 F -0.548138 3 F -0.374301 4 F -0.548138 5 F -0.548138 6 F -0.548138 Electronic spatial extent (au): = 519.9684 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= 0.8321 Tot= 0.8321 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8513 YY= -38.8513 ZZ= -34.2608 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5302 YY= -1.5302 ZZ= 3.0604 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -2.1205 XYY= 0.0000 XXY= 0.0000 XXZ= -1.5813 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.5813 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -190.1777 YYYY= -190.1777 ZZZZ= -78.4194 XXXY= 0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -61.9929 XXZZ= -44.7848 YYZZ= -44.7848 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.117947528712D+02 E-N=-3.103731898299D+03 KE= 9.542032605661D+02 Symmetry A1 KE= 6.444759923276D+02 Symmetry A2 KE= 1.273660238940D+01 Symmetry B1 KE= 1.484953329246D+02 Symmetry B2 KE= 1.484953329246D+02 Exact polarizability: 33.244 0.000 33.244 -0.000 0.000 20.273 Approx polarizability: 67.325 -0.000 67.325 -0.000 0.000 33.093 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 --- -12.4439 0.0016 0.0021 0.0038 6.0455 6.0455 Low frequencies --- 258.8159 280.0612 280.0612 Diagonal vibrational polarizability: 16.7969950 16.7969950 7.7494354 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 B2 E E Frequencies -- 258.8159 280.0612 280.0612 Red. masses -- 18.9984 19.3537 19.3537 Frc consts -- 0.7498 0.8944 0.8944 IR Inten -- 0.0000 0.0022 0.0022 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 -0.00 -0.00 0.00 -0.15 -0.00 -0.15 -0.00 -0.00 2 9 -0.00 0.04 0.50 -0.00 -0.23 0.17 0.57 -0.00 0.00 3 9 0.00 -0.00 -0.00 0.00 -0.41 -0.00 -0.41 -0.00 -0.00 4 9 0.04 0.00 -0.50 0.00 0.57 0.00 -0.23 0.00 -0.17 5 9 -0.00 -0.04 0.50 -0.00 -0.23 -0.17 0.57 -0.00 -0.00 6 9 -0.04 0.00 -0.50 0.00 0.57 -0.00 -0.23 0.00 0.17 4 5 6 B1 E E Frequencies -- 347.2914 451.9937 451.9937 Red. masses -- 18.9984 19.4144 19.4144 Frc consts -- 1.3501 2.3369 2.3369 IR Inten -- 0.0000 0.0576 0.0576 Atom AN X Y Z X Y Z X Y Z 1 17 -0.00 0.00 -0.00 -0.16 0.00 0.00 -0.00 -0.16 -0.00 2 9 0.50 0.00 -0.00 0.16 0.00 0.00 0.00 -0.35 -0.32 3 9 0.00 0.00 -0.00 0.68 -0.00 0.00 0.00 0.68 -0.00 4 9 -0.00 -0.50 0.00 -0.35 -0.00 0.32 -0.00 0.16 0.00 5 9 -0.50 0.00 0.00 0.16 0.00 -0.00 0.00 -0.35 0.32 6 9 -0.00 0.50 -0.00 -0.35 -0.00 -0.32 -0.00 0.16 -0.00 7 8 9 A1 B2 A1 Frequencies -- 470.8609 521.6616 560.3793 Red. masses -- 21.9276 18.9984 19.0780 Frc consts -- 2.8644 3.0461 3.5298 IR Inten -- 27.9168 0.0000 7.2953 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 -0.00 0.43 0.00 0.00 0.00 -0.00 -0.00 -0.07 2 9 -0.00 -0.22 -0.31 -0.00 0.50 -0.04 0.00 0.39 -0.11 3 9 -0.00 0.00 0.47 -0.00 -0.00 -0.00 0.00 0.00 0.57 4 9 0.22 0.00 -0.31 0.50 0.00 0.04 -0.39 0.00 -0.11 5 9 -0.00 0.22 -0.31 -0.00 -0.50 -0.04 0.00 -0.39 -0.11 6 9 -0.22 0.00 -0.31 -0.50 0.00 0.04 0.39 0.00 -0.11 10 11 12 A1 E E Frequencies -- 733.9834 804.7181 804.7181 Red. masses -- 23.6316 26.5048 26.5048 Frc consts -- 7.5009 10.1126 10.1126 IR Inten -- 74.7843 403.9897 403.9897 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 -0.00 0.54 -0.00 0.69 0.00 0.69 0.00 -0.00 2 9 0.00 0.25 -0.09 0.00 -0.49 0.09 -0.09 -0.00 0.00 3 9 -0.00 -0.00 -0.65 0.00 -0.09 -0.00 -0.09 -0.00 0.00 4 9 -0.25 -0.00 -0.09 0.00 -0.09 0.00 -0.49 -0.00 -0.09 5 9 0.00 -0.25 -0.09 0.00 -0.49 -0.09 -0.09 -0.00 -0.00 6 9 0.25 -0.00 -0.09 0.00 -0.09 -0.00 -0.49 -0.00 0.09 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 17 and mass 34.96885 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 9 and mass 18.99840 Atom 5 has atomic number 9 and mass 18.99840 Atom 6 has atomic number 9 and mass 18.99840 Molecular mass: 129.96087 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 532.366864 532.366864 778.409560 X 0.417405 0.908721 0.000000 Y 0.908721 -0.417405 0.000000 Z -0.000000 -0.000000 1.000000 This molecule is an oblate symmetric top. Rotational symmetry number 4. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.16270 0.16270 0.11127 Rotational constants (GHZ): 3.39003 3.39003 2.31850 Zero-point vibrational energy 35687.8 (Joules/Mol) 8.52960 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 372.38 402.95 402.95 499.67 650.32 (Kelvin) 650.32 677.46 750.55 806.26 1056.04 1157.81 1157.81 Zero-point correction= 0.013593 (Hartree/Particle) Thermal correction to Energy= 0.019572 Thermal correction to Enthalpy= 0.020516 Thermal correction to Gibbs Free Energy= -0.014962 Sum of electronic and zero-point Energies= -958.970071 Sum of electronic and thermal Energies= -958.964092 Sum of electronic and thermal Enthalpies= -958.963148 Sum of electronic and thermal Free Energies= -958.998626 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 12.281 21.109 74.670 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.499 Rotational 0.889 2.981 24.137 Vibrational 10.504 15.148 10.034 Vibration 1 0.668 1.748 1.670 Vibration 2 0.680 1.710 1.533 Vibration 3 0.680 1.710 1.533 Vibration 4 0.725 1.581 1.178 Vibration 5 0.811 1.356 0.790 Vibration 6 0.811 1.356 0.790 Vibration 7 0.828 1.315 0.735 Vibration 8 0.877 1.202 0.606 Vibration 9 0.916 1.117 0.523 Q Log10(Q) Ln(Q) Total Bot 0.762519D+07 6.882251 15.846968 Total V=0 0.136297D+14 13.134488 30.243275 Vib (Bot) 0.311514D-05 -5.506523 -12.679237 Vib (Bot) 1 0.750898D+00 -0.124419 -0.286485 Vib (Bot) 2 0.686476D+00 -0.163374 -0.376184 Vib (Bot) 3 0.686476D+00 -0.163374 -0.376184 Vib (Bot) 4 0.532183D+00 -0.273939 -0.630767 Vib (Bot) 5 0.378787D+00 -0.421605 -0.970782 Vib (Bot) 6 0.378787D+00 -0.421605 -0.970782 Vib (Bot) 7 0.357965D+00 -0.446160 -1.027321 Vib (Bot) 8 0.308950D+00 -0.510111 -1.174575 Vib (Bot) 9 0.277249D+00 -0.557130 -1.282839 Vib (V=0) 0.556819D+01 0.745714 1.717070 Vib (V=0) 1 0.140214D+01 0.146790 0.337996 Vib (V=0) 2 0.134926D+01 0.130097 0.299559 Vib (V=0) 3 0.134926D+01 0.130097 0.299559 Vib (V=0) 4 0.123022D+01 0.089982 0.207192 Vib (V=0) 5 0.112728D+01 0.052032 0.119807 Vib (V=0) 6 0.112728D+01 0.052032 0.119807 Vib (V=0) 7 0.111493D+01 0.047248 0.108792 Vib (V=0) 8 0.108775D+01 0.036529 0.084112 Vib (V=0) 9 0.107172D+01 0.030083 0.069268 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.582335D+08 7.765173 17.879971 Rotational 0.420340D+05 4.623601 10.646234 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000197159 0.000000000 -0.000000000 2 9 0.000119669 -0.000000000 0.000076197 3 9 -0.000281518 0.000000000 0.000000000 4 9 0.000119669 0.000076197 -0.000000000 5 9 0.000119669 -0.000000000 -0.000076197 6 9 0.000119669 -0.000076197 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000281518 RMS 0.000105048 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000281518 RMS 0.000108621 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 --- 0.10658 0.11505 0.11879 0.14144 0.16575 Eigenvalues --- 0.19491 0.19568 0.21540 0.22444 0.25032 Eigenvalues --- 0.27459 0.32053 Angle between quadratic step and forces= 13.41 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00047134 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000009 ClnCor: largest displacement from symmetrization is 2.20D-07 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.20994 0.00009 0.00000 0.00032 0.00032 3.21026 R2 3.12435 -0.00028 0.00000 -0.00087 -0.00087 3.12349 R3 3.20994 0.00009 0.00000 0.00032 0.00032 3.21026 R4 3.20994 0.00009 0.00000 0.00032 0.00032 3.21026 R5 3.20994 0.00009 0.00000 0.00032 0.00032 3.21026 A1 1.49400 -0.00007 0.00000 -0.00041 -0.00041 1.49359 A2 1.56491 -0.00001 0.00000 -0.00006 -0.00006 1.56485 A3 1.56491 -0.00001 0.00000 -0.00006 -0.00006 1.56485 A4 1.49400 -0.00007 0.00000 -0.00041 -0.00041 1.49359 A5 1.49400 -0.00010 0.00000 -0.00041 -0.00041 1.49359 A6 1.49400 -0.00014 0.00000 -0.00041 -0.00041 1.49359 A7 1.56491 -0.00002 0.00000 -0.00006 -0.00006 1.56485 A8 1.56491 -0.00002 0.00000 -0.00006 -0.00006 1.56485 A9 2.98800 -0.00017 0.00000 -0.00081 -0.00081 2.98719 A10 3.12982 -0.00002 0.00000 -0.00012 -0.00012 3.12970 A11 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 A12 3.29474 0.00022 0.00000 0.00080 0.00080 3.29554 D1 1.49423 -0.00007 0.00000 -0.00040 -0.00040 1.49382 D2 -1.49423 0.00007 0.00000 0.00040 0.00040 -1.49382 D3 -1.49423 0.00007 0.00000 0.00040 0.00040 -1.49382 D4 -1.49423 0.00010 0.00000 0.00040 0.00040 -1.49382 Item Value Threshold Converged? Maximum Force 0.000282 0.000450 YES RMS Force 0.000109 0.000300 YES Maximum Displacement 0.001604 0.001800 YES RMS Displacement 0.000471 0.001200 YES Predicted change in Energy=-4.709713D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6986 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.6533 -DE/DX = -0.0003 ! ! R3 R(1,4) 1.6986 -DE/DX = 0.0001 ! ! R4 R(1,5) 1.6986 -DE/DX = 0.0001 ! ! R5 R(1,6) 1.6986 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 85.5999 -DE/DX = -0.0001 ! ! A2 A(2,1,4) 89.6627 -DE/DX = 0.0 ! ! A3 A(2,1,6) 89.6627 -DE/DX = 0.0 ! ! A4 A(3,1,4) 85.5999 -DE/DX = -0.0001 ! ! A5 A(3,1,5) 85.5999 -DE/DX = -0.0001 ! ! A6 A(3,1,6) 85.5999 -DE/DX = -0.0001 ! ! A7 A(4,1,5) 89.6627 -DE/DX = 0.0 ! ! A8 A(5,1,6) 89.6627 -DE/DX = 0.0 ! ! A9 L(2,1,5,3,-1) 171.1997 -DE/DX = -0.0002 ! ! A10 L(4,1,6,2,-1) 179.3255 -DE/DX = 0.0 ! ! A11 L(2,1,5,3,-2) 180.0 -DE/DX = 0.0 ! ! A12 L(4,1,6,2,-2) 188.7744 -DE/DX = 0.0002 ! ! D1 D(2,1,4,3) 85.6128 -DE/DX = -0.0001 ! ! D2 D(2,1,6,3) -85.6128 -DE/DX = 0.0001 ! ! D3 D(3,1,5,4) -85.6128 -DE/DX = 0.0001 ! ! D4 D(3,1,6,5) -85.6128 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.327380D+00 0.832116D+00 0.277564D+01 x -0.327380D+00 -0.832116D+00 -0.277564D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.000000D+00 0.000000D+00 0.000000D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.289203D+02 0.428555D+01 0.476831D+01 aniso 0.129706D+02 0.192205D+01 0.213857D+01 xx 0.202732D+02 0.300418D+01 0.334260D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.332439D+02 0.492623D+01 0.548117D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.332439D+02 0.492623D+01 0.548117D+01 ---------------------------------------------------------------------- Dipole orientation: 17 0.00000000 -0.00000001 0.15571296 9 3.20048307 -0.00000001 -0.09055790 9 -0.00000000 -0.00000001 -2.96864100 9 -0.00000000 3.20048306 -0.09055790 9 -3.20048307 -0.00000001 -0.09055790 9 0.00000000 -3.20048308 -0.09055790 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.327380D+00 0.832116D+00 0.277564D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.327380D+00 0.832116D+00 0.277564D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.289203D+02 0.428555D+01 0.476831D+01 aniso 0.129706D+02 0.192205D+01 0.213857D+01 xx 0.332439D+02 0.492623D+01 0.548117D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.332439D+02 0.492623D+01 0.548117D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.202732D+02 0.300418D+01 0.334260D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-5\Freq\RB3LYP\6-31G(d)\Cl1F5\ZDANOVSKAIA\13-Feb-202 0\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) F req\\ClF5\\0,1\Cl,-0.0823997481,-0.0000000043,0.\F,0.0479211789,-0.000 0000002,1.6936227047\F,1.5709371641,-0.0000000087,0.\F,0.0479211834,1. 6936227,-0.0000000045\F,0.0479211789,-0.0000000092,-1.6936227047\F,0.0 479211744,-1.6936227094,0.0000000045\\Version=ES64L-G16RevC.01\State=1 -A1\HF=-958.9836636\RMSD=1.030e-09\RMSF=1.050e-04\ZeroPoint=0.0135928\ Thermal=0.0195715\ETot=-958.964092\HTot=-958.9631479\GTot=-958.9986261 \Dipole=-0.3273796,0.,0.\DipoleDeriv=1.6632195,0.,0.,0.,3.0186703,0.,0 .,0.,3.0186703,-0.267504,0.,-0.1840712,0.,-0.2158511,0.,0.0253188,0.,- 1.1610595,-0.5932035,0.,0.,0.,-0.2648491,0.,0.,0.,-0.2648491,-0.267504 ,-0.1840713,0.,0.0253188,-1.1610595,0.,0.,0.,-0.2158511,-0.267504,0.,0 .1840713,0.,-0.2158511,0.,-0.0253188,0.,-1.1610595,-0.267504,0.1840712 ,0.,-0.0253188,-1.1610595,0.,0.,0.,-0.2158511\Polar=20.2732167,0.,33.2 438509,0.,0.,33.2438509\Quadrupole=2.2752963,-1.1376482,-1.1376482,0., 0.,0.\PG=C04V [C4(F1Cl1),2SGV(F2)]\NImag=0\\0.39566860,0.,0.54824493,0 .,0.,0.54824493,-0.05752162,0.,-0.04823714,0.04986973,0.,-0.05419216,0 .,0.,0.04609305,-0.04293292,0.,-0.18979313,0.01038411,0.,0.21329480,-0 .16558210,0.,0.,-0.01726244,0.,0.01544004,0.23463188,0.,-0.06027434,0. ,0.,0.00562247,0.,0.,0.07917261,0.,0.,-0.06027434,0.03788423,0.,-0.015 07161,0.,0.,0.07917261,-0.05752162,-0.04823714,0.,0.00641680,0.0046252 6,0.00391353,-0.01726244,0.03788423,0.,0.04986973,-0.04293293,-0.18979 313,0.,0.00391353,-0.00015716,0.01335704,0.01544004,-0.01507161,0.,0.0 1038411,0.21329480,0.,0.,-0.05419216,0.00462526,0.02170670,-0.00015717 ,0.,0.,0.00562247,0.,0.,0.04609305,-0.05752162,0.,0.04823714,0.0120807 5,0.,0.00928173,-0.01726244,0.,-0.03788423,0.00641680,0.00391353,-0.00 462526,0.04986973,0.,-0.05419216,0.,0.,0.00279097,0.,0.,0.00562247,0., 0.00462526,-0.00015717,-0.02170670,0.,0.04609305,0.04293292,0.,-0.1897 9313,-0.00928173,0.,-0.00811573,-0.01544004,0.,-0.01507161,-0.00391353 ,-0.01335704,-0.00015716,-0.01038411,0.,0.21329480,-0.05752162,0.04823 713,0.,0.00641680,-0.00462526,0.00391353,-0.01726245,-0.03788423,0.,0. 01208075,0.00928173,0.,0.00641680,-0.00462526,-0.00391353,0.04986973,0 .04293292,-0.18979313,0.,-0.00391353,-0.00015717,-0.01335704,-0.015440 04,-0.01507161,0.,-0.00928173,-0.00811573,0.,-0.00391353,-0.00015716,0 .01335704,-0.01038411,0.21329480,0.,0.,-0.05419216,0.00462526,-0.02170 670,-0.00015716,0.,0.,0.00562247,0.,0.,0.00279097,-0.00462526,0.021706 70,-0.00015717,0.,0.,0.04609305\\0.00019716,0.,0.,-0.00011967,0.,-0.00 007620,0.00028152,0.,0.,-0.00011967,-0.00007620,0.,-0.00011967,0.,0.00 007620,-0.00011967,0.00007620,0.\\\@ The archive entry for this job was punched. IT MATTERS NOT HOW DEEP YOU PLOW, BUT HOW LONG YOU STAY IN THE FURROW. Job cpu time: 0 days 0 hours 0 minutes 53.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 9.3 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Feb 13 08:33:54 2020.