Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/395151/Gau-867374.inp" -scrdir="/scratch/webmo-1704971/395151/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 867375. 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 21-Jul-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------- BF4(-1) ------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 B F 1 B1 F 1 B2 2 A1 F 1 B3 2 A2 3 D1 0 F 1 B4 2 A3 3 D2 0 Variables: B1 1.52 B2 1.52 B3 1.52 B4 1.52 A1 109.47122 A2 109.47122 A3 109.47122 D1 -120. D2 120. 3 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.52 estimate D2E/DX2 ! ! R2 R(1,3) 1.52 estimate D2E/DX2 ! ! R3 R(1,4) 1.52 estimate D2E/DX2 ! ! R4 R(1,5) 1.52 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,5) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,5) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,5) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 120.0 estimate D2E/DX2 ! ! D2 D(2,1,5,3) -120.0 estimate D2E/DX2 ! ! D3 D(2,1,5,4) 120.0 estimate D2E/DX2 ! ! D4 D(3,1,5,4) -120.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 24 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 1.520000 3 9 0 1.433070 0.000000 -0.506667 4 9 0 -0.716535 1.241075 -0.506667 5 9 0 -0.716535 -1.241075 -0.506667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 F 1.520000 0.000000 3 F 1.520000 2.482150 0.000000 4 F 1.520000 2.482150 2.482150 0.000000 5 F 1.520000 2.482150 2.482150 2.482150 0.000000 Stoichiometry BF4(1-) Framework group TD[O(B),4C3(F)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 9 0 0.877572 0.877572 0.877572 3 9 0 -0.877572 -0.877572 0.877572 4 9 0 0.877572 -0.877572 -0.877572 5 9 0 -0.877572 0.877572 -0.877572 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3176177 4.3176177 4.3176177 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 35 symmetry adapted cartesian basis functions of B1 symmetry. There are 35 symmetry adapted cartesian basis functions of B2 symmetry. There are 35 symmetry adapted cartesian basis functions of B3 symmetry. There are 36 symmetry adapted basis functions of A symmetry. There are 33 symmetry adapted basis functions of B1 symmetry. There are 33 symmetry adapted basis functions of B2 symmetry. There are 33 symmetry adapted basis functions of B3 symmetry. 135 basis functions, 210 primitive gaussians, 145 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 166.2775771201 Hartrees. NAtoms= 5 NActive= 5 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.60D-04 NBF= 36 33 33 33 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 36 33 33 33 ExpMin= 3.15D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+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 (T2) (T2) (T2) (A1) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) Virtual (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (A1) (T1) (T1) (T1) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (A1) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=57715766. 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) = -424.666009683 A.U. after 8 cycles NFock= 8 Conv=0.22D-08 -V/T= 2.0044 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (T2) (T2) (T2) (A1) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) Virtual (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (A1) (T1) (T1) (T1) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (A1) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -24.45434 -24.45434 -24.45434 -24.45433 -6.71703 Alpha occ. eigenvalues -- -0.98161 -0.94555 -0.94555 -0.94555 -0.36188 Alpha occ. eigenvalues -- -0.29288 -0.29288 -0.29288 -0.21794 -0.21794 Alpha occ. eigenvalues -- -0.20443 -0.20443 -0.20443 -0.17900 -0.17900 Alpha occ. eigenvalues -- -0.17900 Alpha virt. eigenvalues -- 0.15909 0.17855 0.17855 0.17855 0.34967 Alpha virt. eigenvalues -- 0.35097 0.35097 0.35097 0.39911 0.39911 Alpha virt. eigenvalues -- 0.40268 0.40268 0.40268 0.42156 0.47150 Alpha virt. eigenvalues -- 0.47150 0.47150 0.47971 0.47971 0.47971 Alpha virt. eigenvalues -- 0.50664 0.57891 0.57891 0.57891 0.66003 Alpha virt. eigenvalues -- 0.66003 0.66003 0.84123 0.84123 0.93672 Alpha virt. eigenvalues -- 1.02874 1.02874 1.02874 1.48170 1.48170 Alpha virt. eigenvalues -- 1.48170 1.55386 1.55386 1.56226 1.56226 Alpha virt. eigenvalues -- 1.56226 1.61130 1.61610 1.61610 1.61610 Alpha virt. eigenvalues -- 1.91439 1.91439 1.91439 2.04891 2.04891 Alpha virt. eigenvalues -- 2.04891 2.09983 2.09983 2.12326 2.19188 Alpha virt. eigenvalues -- 2.19188 2.19188 2.24141 2.24141 2.24141 Alpha virt. eigenvalues -- 2.27199 2.27199 2.27199 2.40496 2.40496 Alpha virt. eigenvalues -- 2.53491 2.53491 2.53491 2.84751 2.84751 Alpha virt. eigenvalues -- 2.84751 2.96389 3.03609 3.03609 3.76538 Alpha virt. eigenvalues -- 3.76538 3.76538 6.47748 6.47748 6.47748 Alpha virt. eigenvalues -- 6.53864 6.53864 6.55615 6.56280 6.56280 Alpha virt. eigenvalues -- 6.56280 6.71442 6.71442 6.71442 9.24451 Alpha virt. eigenvalues -- 9.24451 9.24451 9.26310 9.26310 9.27575 Alpha virt. eigenvalues -- 9.27575 9.27575 9.37385 9.37385 9.37385 Alpha virt. eigenvalues -- 9.47922 9.47922 9.47922 9.59843 9.72153 Alpha virt. eigenvalues -- 9.72153 9.88813 9.88813 9.88813 14.87165 Alpha virt. eigenvalues -- 67.01794 67.03359 67.03359 67.03359 Condensed to atoms (all electrons): 1 2 3 4 5 1 B 2.668303 0.169456 0.169456 0.169456 0.169456 2 F 0.169456 9.450032 0.014661 0.014661 0.014661 3 F 0.169456 0.014661 9.450032 0.014661 0.014661 4 F 0.169456 0.014661 0.014661 9.450032 0.014661 5 F 0.169456 0.014661 0.014661 0.014661 9.450032 Mulliken charges: 1 1 B 1.653875 2 F -0.663469 3 F -0.663469 4 F -0.663469 5 F -0.663469 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 1.653875 2 F -0.663469 3 F -0.663469 4 F -0.663469 5 F -0.663469 Electronic spatial extent (au): = 371.2806 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2938 YY= -33.2938 ZZ= -33.2938 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0000 YY= -0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= -0.0000 XYY= -0.0000 XXY= -0.0000 XXZ= 0.0000 XZZ= -0.0000 YZZ= 0.0000 YYZ= -0.0000 XYZ= -5.7765 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -130.7848 YYYY= -130.7848 ZZZZ= -130.7848 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -46.2417 XXZZ= -46.2417 YYZZ= -46.2417 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 1.662775771201D+02 E-N=-1.355565249281D+03 KE= 4.228010493415D+02 Symmetry A KE= 1.208028547123D+02 Symmetry B1 KE= 1.006660648764D+02 Symmetry B2 KE= 1.006660648764D+02 Symmetry B3 KE= 1.006660648764D+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 5 0.000000000 -0.000000000 -0.000000000 2 9 -0.000000000 0.000000000 -0.060006135 3 9 -0.056574327 0.000000000 0.020002045 4 9 0.028287164 -0.048994804 0.020002045 5 9 0.028287164 0.048994804 0.020002045 ------------------------------------------------------------------- Cartesian Forces: Max 0.060006135 RMS 0.030987035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.060006135 RMS 0.032074629 Search for a local minimum. Step number 1 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.30367 R2 0.00000 0.30367 R3 0.00000 0.00000 0.30367 R4 0.00000 0.00000 0.00000 0.30367 A1 0.00000 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 A5 A6 A2 0.25000 A3 0.00000 0.25000 A4 0.00000 0.00000 0.25000 A5 0.00000 0.00000 0.00000 0.25000 A6 0.00000 0.00000 0.00000 0.00000 0.25000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D2 D3 D4 D1 0.00369 D2 0.00000 0.00369 D3 0.00000 0.00000 0.00369 D4 0.00000 0.00000 0.00000 0.00369 ITU= 0 Eigenvalues --- 0.07948 0.08936 0.13506 0.25000 0.25000 Eigenvalues --- 0.30367 0.30367 0.30367 0.30367 RFO step: Lambda=-4.17030889D-02 EMin= 7.94781127D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.863 Iteration 1 RMS(Cart)= 0.08017837 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.34D-13 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87238 -0.06001 0.00000 -0.15000 -0.15000 2.72238 R2 2.87238 -0.06001 0.00000 -0.15000 -0.15000 2.72238 R3 2.87238 -0.06001 0.00000 -0.15000 -0.15000 2.72238 R4 2.87238 -0.06001 0.00000 -0.15000 -0.15000 2.72238 A1 1.91063 0.00000 0.00000 0.00000 -0.00000 1.91063 A2 1.91063 -0.00000 0.00000 -0.00000 0.00000 1.91063 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 -0.00000 0.00000 -0.00000 0.00000 1.91063 A5 1.91063 -0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 0.00000 0.00000 0.00000 -0.00000 1.91063 D1 2.09440 -0.00000 0.00000 -0.00000 0.00000 2.09440 D2 -2.09440 -0.00000 0.00000 -0.00000 0.00000 -2.09440 D3 2.09440 -0.00000 0.00000 -0.00000 0.00000 2.09440 D4 -2.09440 -0.00000 0.00000 -0.00000 0.00000 -2.09440 Item Value Threshold Converged? Maximum Force 0.060006 0.000450 NO RMS Force 0.032075 0.000300 NO Maximum Displacement 0.150000 0.001800 NO RMS Displacement 0.080178 0.001200 NO Predicted change in Energy=-2.233873D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 9 0 0.000000 -0.000000 1.440623 3 9 0 1.358233 0.000000 -0.480208 4 9 0 -0.679116 1.176264 -0.480208 5 9 0 -0.679116 -1.176264 -0.480208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 F 1.440623 0.000000 3 F 1.440623 2.352528 0.000000 4 F 1.440623 2.352528 2.352528 0.000000 5 F 1.440623 2.352528 2.352528 2.352528 0.000000 Stoichiometry BF4(1-) Framework group TD[O(B),4C3(F)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 9 0 0.831744 0.831744 0.831744 3 9 0 -0.831744 -0.831744 0.831744 4 9 0 0.831744 -0.831744 -0.831744 5 9 0 -0.831744 0.831744 -0.831744 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8065164 4.8065164 4.8065164 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 35 symmetry adapted cartesian basis functions of B1 symmetry. There are 35 symmetry adapted cartesian basis functions of B2 symmetry. There are 35 symmetry adapted cartesian basis functions of B3 symmetry. There are 36 symmetry adapted basis functions of A symmetry. There are 33 symmetry adapted basis functions of B1 symmetry. There are 33 symmetry adapted basis functions of B2 symmetry. There are 33 symmetry adapted basis functions of B3 symmetry. 135 basis functions, 210 primitive gaussians, 145 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 175.4392674735 Hartrees. NAtoms= 5 NActive= 5 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 4.07D-04 NBF= 36 33 33 33 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 36 33 33 33 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395151/Gau-867375.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 (T2) (T2) (T2) (A1) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) Virtual (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (A1) (T1) (T1) (T1) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (A1) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) ExpMin= 3.15D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+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=57715766. 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) = -424.691227405 A.U. after 8 cycles NFock= 8 Conv=0.11D-08 -V/T= 2.0033 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 5 -0.000000000 -0.000000000 0.000000000 2 9 0.000000000 0.000000000 -0.020746196 3 9 -0.019559701 -0.000000000 0.006915399 4 9 0.009779850 -0.016939198 0.006915399 5 9 0.009779850 0.016939198 0.006915399 ------------------------------------------------------------------- Cartesian Forces: Max 0.020746196 RMS 0.010713289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020746196 RMS 0.011089308 Search for a local minimum. Step number 2 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.52D-02 DEPred=-2.23D-02 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.13D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.29318 R2 -0.01048 0.29318 R3 -0.01048 -0.01048 0.29318 R4 -0.01048 -0.01048 -0.01048 0.29318 A1 -0.00000 -0.00000 -0.00000 -0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 -0.00000 A3 0.00000 0.00000 0.00000 0.00000 -0.00000 A4 0.00000 0.00000 0.00000 0.00000 -0.00000 A5 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 A6 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 -0.00000 D2 0.00000 0.00000 0.00000 0.00000 -0.00000 D3 0.00000 0.00000 0.00000 0.00000 -0.00000 D4 0.00000 0.00000 0.00000 0.00000 -0.00000 A2 A3 A4 A5 A6 A2 0.25000 A3 0.00000 0.25000 A4 0.00000 0.00000 0.25000 A5 -0.00000 -0.00000 -0.00000 0.25000 A6 -0.00000 -0.00000 -0.00000 0.00000 0.25000 D1 0.00000 0.00000 0.00000 -0.00000 -0.00000 D2 0.00000 0.00000 0.00000 -0.00000 -0.00000 D3 0.00000 0.00000 0.00000 -0.00000 -0.00000 D4 0.00000 0.00000 0.00000 -0.00000 -0.00000 D1 D2 D3 D4 D1 0.00369 D2 0.00000 0.00369 D3 0.00000 0.00000 0.00369 D4 0.00000 0.00000 0.00000 0.00369 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07948 0.08936 0.13506 0.25000 0.25000 Eigenvalues --- 0.26173 0.30367 0.30367 0.30367 RFO step: Lambda= 0.00000000D+00 EMin= 7.94781127D-02 Quartic linear search produced a step of 0.38406. Iteration 1 RMS(Cart)= 0.03079336 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.20D-13 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72238 -0.02075 -0.05761 0.00000 -0.05761 2.66477 R2 2.72238 -0.02075 -0.05761 0.00000 -0.05761 2.66477 R3 2.72238 -0.02075 -0.05761 -0.00000 -0.05761 2.66477 R4 2.72238 -0.02075 -0.05761 -0.00000 -0.05761 2.66477 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 0.00000 -0.00000 0.00000 -0.00000 1.91063 A3 1.91063 0.00000 -0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 -0.00000 0.00000 0.00000 1.91063 A5 1.91063 -0.00000 -0.00000 -0.00000 -0.00000 1.91063 A6 1.91063 -0.00000 0.00000 -0.00000 0.00000 1.91063 D1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D2 -2.09440 -0.00000 -0.00000 -0.00000 0.00000 -2.09440 D3 2.09440 0.00000 -0.00000 0.00000 0.00000 2.09440 D4 -2.09440 0.00000 0.00000 0.00000 -0.00000 -2.09440 Item Value Threshold Converged? Maximum Force 0.020746 0.000450 NO RMS Force 0.011089 0.000300 NO Maximum Displacement 0.057609 0.001800 NO RMS Displacement 0.030793 0.001200 NO Predicted change in Energy=-3.043396D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 -0.000000 0.000000 2 9 0 0.000000 -0.000000 1.410138 3 9 0 1.329491 0.000000 -0.470046 4 9 0 -0.664745 1.151373 -0.470046 5 9 0 -0.664745 -1.151373 -0.470046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 F 1.410138 0.000000 3 F 1.410138 2.302746 0.000000 4 F 1.410138 2.302746 2.302746 0.000000 5 F 1.410138 2.302746 2.302746 2.302746 0.000000 Stoichiometry BF4(1-) Framework group TD[O(B),4C3(F)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 9 0 0.814144 0.814144 0.814144 3 9 0 -0.814144 -0.814144 0.814144 4 9 0 0.814144 -0.814144 -0.814144 5 9 0 -0.814144 0.814144 -0.814144 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0165846 5.0165846 5.0165846 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 35 symmetry adapted cartesian basis functions of B1 symmetry. There are 35 symmetry adapted cartesian basis functions of B2 symmetry. There are 35 symmetry adapted cartesian basis functions of B3 symmetry. There are 36 symmetry adapted basis functions of A symmetry. There are 33 symmetry adapted basis functions of B1 symmetry. There are 33 symmetry adapted basis functions of B2 symmetry. There are 33 symmetry adapted basis functions of B3 symmetry. 135 basis functions, 210 primitive gaussians, 145 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 179.2320458243 Hartrees. NAtoms= 5 NActive= 5 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 3.33D-04 NBF= 36 33 33 33 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 36 33 33 33 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395151/Gau-867375.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 (T2) (T2) (T2) (A1) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (A1) (T1) (T1) (T1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) ExpMin= 3.15D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+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=57715766. 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) = -424.693655585 A.U. after 8 cycles NFock= 8 Conv=0.36D-09 -V/T= 2.0028 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 5 -0.000000000 -0.000000000 0.000000000 2 9 0.000000000 0.000000000 0.000322878 3 9 0.000304412 0.000000000 -0.000107626 4 9 -0.000152206 0.000263629 -0.000107626 5 9 -0.000152206 -0.000263629 -0.000107626 ------------------------------------------------------------------- Cartesian Forces: Max 0.000322878 RMS 0.000166733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000322878 RMS 0.000172585 Search for a local minimum. Step number 3 out of a maximum of 24 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 DE= -2.43D-03 DEPred=-3.04D-03 R= 7.98D-01 TightC=F SS= 1.41D+00 RLast= 1.15D-01 DXNew= 8.4853D-01 3.4565D-01 Trust test= 7.98D-01 RLast= 1.15D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.31918 R2 0.01551 0.31918 R3 0.01551 0.01551 0.31918 R4 0.01551 0.01551 0.01551 0.31918 A1 -0.00000 -0.00000 -0.00000 -0.00000 0.25000 A2 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 -0.00000 A4 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 -0.00000 A6 0.00000 0.00000 0.00000 0.00000 -0.00000 D1 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 D2 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 D3 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 -0.00000 A2 A3 A4 A5 A6 A2 0.25000 A3 -0.00000 0.25000 A4 0.00000 -0.00000 0.25000 A5 -0.00000 0.00000 -0.00000 0.25000 A6 -0.00000 0.00000 -0.00000 0.00000 0.25000 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 D2 0.00000 -0.00000 0.00000 -0.00000 -0.00000 D3 0.00000 -0.00000 0.00000 -0.00000 -0.00000 D4 -0.00000 0.00000 -0.00000 0.00000 0.00000 D1 D2 D3 D4 D1 0.00369 D2 0.00000 0.00369 D3 0.00000 0.00000 0.00369 D4 -0.00000 -0.00000 -0.00000 0.00369 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07948 0.08936 0.13506 0.25000 0.25000 Eigenvalues --- 0.30367 0.30367 0.30367 0.36572 RFO step: Lambda= 0.00000000D+00 EMin= 7.94781127D-02 Quartic linear search produced a step of -0.01402. Iteration 1 RMS(Cart)= 0.00043182 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.35D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66477 0.00032 0.00081 0.00000 0.00081 2.66558 R2 2.66477 0.00032 0.00081 0.00000 0.00081 2.66558 R3 2.66477 0.00032 0.00081 -0.00000 0.00081 2.66558 R4 2.66477 0.00032 0.00081 0.00000 0.00081 2.66558 A1 1.91063 -0.00000 0.00000 -0.00000 0.00000 1.91063 A2 1.91063 -0.00000 0.00000 -0.00000 0.00000 1.91063 A3 1.91063 0.00000 -0.00000 0.00000 -0.00000 1.91063 A4 1.91063 0.00000 -0.00000 -0.00000 -0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 -0.00000 0.00000 -0.00000 0.00000 1.91063 D1 2.09440 -0.00000 -0.00000 -0.00000 0.00000 2.09440 D2 -2.09440 -0.00000 -0.00000 -0.00000 -0.00000 -2.09440 D3 2.09440 -0.00000 0.00000 -0.00000 0.00000 2.09440 D4 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 Item Value Threshold Converged? Maximum Force 0.000323 0.000450 YES RMS Force 0.000173 0.000300 YES Maximum Displacement 0.000808 0.001800 YES RMS Displacement 0.000432 0.001200 YES Predicted change in Energy=-5.659895D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4101 -DE/DX = 0.0003 ! ! R2 R(1,3) 1.4101 -DE/DX = 0.0003 ! ! R3 R(1,4) 1.4101 -DE/DX = 0.0003 ! ! R4 R(1,5) 1.4101 -DE/DX = 0.0003 ! ! A1 A(2,1,3) 109.4712 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.4712 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.4712 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.4712 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.4712 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.4712 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 120.0 -DE/DX = 0.0 ! ! D2 D(2,1,5,3) -120.0 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) 120.0 -DE/DX = 0.0 ! ! D4 D(3,1,5,4) -120.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 -0.000000 0.000000 2 9 0 0.000000 -0.000000 1.410138 3 9 0 1.329491 -0.000000 -0.470046 4 9 0 -0.664745 1.151373 -0.470046 5 9 0 -0.664745 -1.151373 -0.470046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 F 1.410138 0.000000 3 F 1.410138 2.302746 0.000000 4 F 1.410138 2.302746 2.302746 0.000000 5 F 1.410138 2.302746 2.302746 2.302746 0.000000 Stoichiometry BF4(1-) Framework group TD[O(B),4C3(F)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 9 0 0.814144 0.814144 0.814144 3 9 0 -0.814144 -0.814144 0.814144 4 9 0 0.814144 -0.814144 -0.814144 5 9 0 -0.814144 0.814144 -0.814144 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0165846 5.0165846 5.0165846 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (T2) (T2) (T2) (A1) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (A1) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (A1) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -24.43818 -24.43818 -24.43818 -24.43817 -6.65407 Alpha occ. eigenvalues -- -1.00275 -0.94892 -0.94892 -0.94892 -0.36232 Alpha occ. eigenvalues -- -0.30474 -0.30474 -0.30474 -0.21954 -0.21954 Alpha occ. eigenvalues -- -0.19938 -0.19938 -0.19938 -0.16530 -0.16530 Alpha occ. eigenvalues -- -0.16530 Alpha virt. eigenvalues -- 0.16385 0.17998 0.17998 0.17998 0.36793 Alpha virt. eigenvalues -- 0.36793 0.36793 0.40671 0.40671 0.41035 Alpha virt. eigenvalues -- 0.43206 0.43567 0.43567 0.43567 0.48890 Alpha virt. eigenvalues -- 0.48890 0.48890 0.51256 0.51256 0.51256 Alpha virt. eigenvalues -- 0.58788 0.58788 0.58788 0.60885 0.69193 Alpha virt. eigenvalues -- 0.69193 0.69193 0.90308 0.90308 0.94051 Alpha virt. eigenvalues -- 1.05305 1.05305 1.05305 1.45124 1.45124 Alpha virt. eigenvalues -- 1.45124 1.56469 1.56469 1.58805 1.60195 Alpha virt. eigenvalues -- 1.60195 1.60195 1.63500 1.63500 1.63500 Alpha virt. eigenvalues -- 1.95887 1.95887 1.95887 2.05837 2.05837 Alpha virt. eigenvalues -- 2.07616 2.07616 2.07616 2.13205 2.20136 Alpha virt. eigenvalues -- 2.20136 2.20136 2.30783 2.30783 2.30783 Alpha virt. eigenvalues -- 2.41198 2.41198 2.47473 2.47473 2.47473 Alpha virt. eigenvalues -- 2.65280 2.65280 2.65280 3.04547 3.04547 Alpha virt. eigenvalues -- 3.04547 3.23747 3.30604 3.30604 3.90772 Alpha virt. eigenvalues -- 3.90772 3.90772 6.49499 6.49499 6.49499 Alpha virt. eigenvalues -- 6.53095 6.56104 6.56104 6.59264 6.59264 Alpha virt. eigenvalues -- 6.59264 6.83046 6.83046 6.83046 9.25773 Alpha virt. eigenvalues -- 9.25773 9.25773 9.28574 9.28574 9.33350 Alpha virt. eigenvalues -- 9.33350 9.33350 9.43910 9.43910 9.43910 Alpha virt. eigenvalues -- 9.57638 9.57638 9.57638 9.77021 9.84832 Alpha virt. eigenvalues -- 9.84832 10.01268 10.01268 10.01268 15.21320 Alpha virt. eigenvalues -- 67.05465 67.08001 67.08001 67.08001 Condensed to atoms (all electrons): 1 2 3 4 5 1 B 3.034466 0.029291 0.029291 0.029291 0.029291 2 F 0.029291 9.560707 0.040698 0.040698 0.040698 3 F 0.029291 0.040698 9.560707 0.040698 0.040698 4 F 0.029291 0.040698 0.040698 9.560707 0.040698 5 F 0.029291 0.040698 0.040698 0.040698 9.560707 Mulliken charges: 1 1 B 1.848372 2 F -0.712093 3 F -0.712093 4 F -0.712093 5 F -0.712093 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 1.848372 2 F -0.712093 3 F -0.712093 4 F -0.712093 5 F -0.712093 Electronic spatial extent (au): = 327.3408 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.1481 YY= -32.1481 ZZ= -32.1481 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= -0.0000 ZZ= -0.0000 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= 0.0000 XYY= -0.0000 XXY= -0.0000 XXZ= -0.0000 XZZ= -0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= -4.9315 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -114.5716 YYYY= -114.5716 ZZZZ= -114.5716 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -40.3434 XXZZ= -40.3434 YYZZ= -40.3434 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 0.0000 N-N= 1.792320458243D+02 E-N=-1.382377891854D+03 KE= 4.235228040011D+02 Symmetry A KE= 1.208913577460D+02 Symmetry B1 KE= 1.008771487517D+02 Symmetry B2 KE= 1.008771487517D+02 Symmetry B3 KE= 1.008771487517D+02 B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: B F,1,B1 F,1,B2,2,A1 F,1,B3,2,A2,3,D1,0 F,1,B4,2,A3,3,D2,0 Variables: B1=1.41013799 B2=1.41013799 B3=1.41013799 B4=1.41013799 A1=109.47122063 A2=109.47122063 A3=109.47122063 D1=-120. D2=120. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-311+G(2d,p)\B1F4(1-)\ESSELMAN\21-Ju l-2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\BF4(-1)\\-1,1\B,0.,0.,0.\F, 0.,0.,1.4101379921\F,1.3294908489,0.,-0.4700459974\F,-0.6647454244,1.1 513728492,-0.4700459974\F,-0.6647454244,-1.1513728492,-0.4700459974\\V ersion=ES64L-G16RevC.01\State=1-A1\HF=-424.6936556\RMSD=3.623e-10\RMSF =1.667e-04\Dipole=0.,0.,0.\Quadrupole=0.,0.,0.,0.,0.,0.\PG=TD [O(B1),4 C3(F1)]\\@ The archive entry for this job was punched. BOOKS ARE LIGHTHOUSES ERECTED IN THE GREAT SEA OF TIME. -- E.P.WHIPPLE Job cpu time: 0 days 0 hours 1 minutes 38.1 seconds. Elapsed time: 0 days 0 hours 0 minutes 7.3 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue Jul 21 18:31:17 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/395151/Gau-867375.chk" ------- BF4(-1) ------- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). B,0,0.,0.,0. F,0,0.,0.,1.4101379921 F,0,1.3294908489,0.,-0.4700459974 F,0,-0.6647454244,1.1513728492,-0.4700459974 F,0,-0.6647454244,-1.1513728492,-0.4700459974 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4101 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4101 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.4101 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.4101 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 109.4712 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.4712 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 109.4712 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 109.4712 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 109.4712 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.4712 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) 120.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,3) -120.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,4) 120.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,4) -120.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 -0.000000 0.000000 2 9 0 0.000000 -0.000000 1.410138 3 9 0 1.329491 -0.000000 -0.470046 4 9 0 -0.664745 1.151373 -0.470046 5 9 0 -0.664745 -1.151373 -0.470046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 F 1.410138 0.000000 3 F 1.410138 2.302746 0.000000 4 F 1.410138 2.302746 2.302746 0.000000 5 F 1.410138 2.302746 2.302746 2.302746 0.000000 Stoichiometry BF4(1-) Framework group TD[O(B),4C3(F)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 9 0 0.814144 0.814144 0.814144 3 9 0 -0.814144 -0.814144 0.814144 4 9 0 0.814144 -0.814144 -0.814144 5 9 0 -0.814144 0.814144 -0.814144 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0165846 5.0165846 5.0165846 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 35 symmetry adapted cartesian basis functions of B1 symmetry. There are 35 symmetry adapted cartesian basis functions of B2 symmetry. There are 35 symmetry adapted cartesian basis functions of B3 symmetry. There are 36 symmetry adapted basis functions of A symmetry. There are 33 symmetry adapted basis functions of B1 symmetry. There are 33 symmetry adapted basis functions of B2 symmetry. There are 33 symmetry adapted basis functions of B3 symmetry. 135 basis functions, 210 primitive gaussians, 145 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 179.2320458243 Hartrees. NAtoms= 5 NActive= 5 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 3.33D-04 NBF= 36 33 33 33 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 36 33 33 33 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395151/Gau-867375.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 (T2) (T2) (T2) (A1) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (A1) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (A1) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) Keep R1 ints in memory in symmetry-blocked form, NReq=57715766. 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. Skip diagonalization as Alpha Fock matrix is already diagonal. SCF Done: E(RB3LYP) = -424.693655585 A.U. after 1 cycles NFock= 1 Conv=0.13D-17 -V/T= 2.0028 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 135 NBasis= 135 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 135 NOA= 21 NOB= 21 NVA= 114 NVB= 114 **** Warning!!: The largest alpha MO coefficient is 0.37455592D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 6 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=11111 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=57664713. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 2.66D-14 1.11D-08 XBig12= 8.71D+00 1.25D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 2.66D-14 1.11D-08 XBig12= 8.86D-01 3.02D-01. 9 vectors produced by pass 2 Test12= 2.66D-14 1.11D-08 XBig12= 1.60D-02 2.97D-02. 9 vectors produced by pass 3 Test12= 2.66D-14 1.11D-08 XBig12= 3.31D-04 4.70D-03. 9 vectors produced by pass 4 Test12= 2.66D-14 1.11D-08 XBig12= 7.48D-07 1.85D-04. 9 vectors produced by pass 5 Test12= 2.66D-14 1.11D-08 XBig12= 3.75D-09 1.09D-05. 9 vectors produced by pass 6 Test12= 2.66D-14 1.11D-08 XBig12= 1.49D-11 1.23D-06. 4 vectors produced by pass 7 Test12= 2.66D-14 1.11D-08 XBig12= 3.05D-14 2.95D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 67 with 9 vectors. Isotropic polarizability for W= 0.000000 21.81 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 (T2) (T2) (T2) (A1) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (A1) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (A1) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -24.43818 -24.43818 -24.43818 -24.43817 -6.65407 Alpha occ. eigenvalues -- -1.00275 -0.94892 -0.94892 -0.94892 -0.36232 Alpha occ. eigenvalues -- -0.30474 -0.30474 -0.30474 -0.21954 -0.21954 Alpha occ. eigenvalues -- -0.19938 -0.19938 -0.19938 -0.16530 -0.16530 Alpha occ. eigenvalues -- -0.16530 Alpha virt. eigenvalues -- 0.16385 0.17998 0.17998 0.17998 0.36793 Alpha virt. eigenvalues -- 0.36793 0.36793 0.40671 0.40671 0.41035 Alpha virt. eigenvalues -- 0.43206 0.43567 0.43567 0.43567 0.48890 Alpha virt. eigenvalues -- 0.48890 0.48890 0.51256 0.51256 0.51256 Alpha virt. eigenvalues -- 0.58788 0.58788 0.58788 0.60885 0.69193 Alpha virt. eigenvalues -- 0.69193 0.69193 0.90308 0.90308 0.94051 Alpha virt. eigenvalues -- 1.05305 1.05305 1.05305 1.45124 1.45124 Alpha virt. eigenvalues -- 1.45124 1.56469 1.56469 1.58805 1.60195 Alpha virt. eigenvalues -- 1.60195 1.60195 1.63500 1.63500 1.63500 Alpha virt. eigenvalues -- 1.95887 1.95887 1.95887 2.05837 2.05837 Alpha virt. eigenvalues -- 2.07616 2.07616 2.07616 2.13205 2.20136 Alpha virt. eigenvalues -- 2.20136 2.20136 2.30783 2.30783 2.30783 Alpha virt. eigenvalues -- 2.41198 2.41198 2.47473 2.47473 2.47473 Alpha virt. eigenvalues -- 2.65280 2.65280 2.65280 3.04547 3.04547 Alpha virt. eigenvalues -- 3.04547 3.23747 3.30604 3.30604 3.90772 Alpha virt. eigenvalues -- 3.90772 3.90772 6.49499 6.49499 6.49499 Alpha virt. eigenvalues -- 6.53095 6.56104 6.56104 6.59264 6.59264 Alpha virt. eigenvalues -- 6.59264 6.83046 6.83046 6.83046 9.25773 Alpha virt. eigenvalues -- 9.25773 9.25773 9.28574 9.28574 9.33350 Alpha virt. eigenvalues -- 9.33350 9.33350 9.43910 9.43910 9.43910 Alpha virt. eigenvalues -- 9.57638 9.57638 9.57638 9.77021 9.84832 Alpha virt. eigenvalues -- 9.84832 10.01268 10.01268 10.01268 15.21320 Alpha virt. eigenvalues -- 67.05465 67.08001 67.08001 67.08001 Condensed to atoms (all electrons): 1 2 3 4 5 1 B 3.034466 0.029291 0.029291 0.029291 0.029291 2 F 0.029291 9.560707 0.040698 0.040698 0.040698 3 F 0.029291 0.040698 9.560707 0.040698 0.040698 4 F 0.029291 0.040698 0.040698 9.560707 0.040698 5 F 0.029291 0.040698 0.040698 0.040698 9.560707 Mulliken charges: 1 1 B 1.848372 2 F -0.712093 3 F -0.712093 4 F -0.712093 5 F -0.712093 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 1.848372 2 F -0.712093 3 F -0.712093 4 F -0.712093 5 F -0.712093 APT charges: 1 1 B 1.904758 2 F -0.726189 3 F -0.726189 4 F -0.726189 5 F -0.726189 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 B 1.904758 2 F -0.726189 3 F -0.726189 4 F -0.726189 5 F -0.726189 Electronic spatial extent (au): = 327.3408 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.1481 YY= -32.1481 ZZ= -32.1481 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= -0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= -0.0000 XYY= -0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0000 YYZ= -0.0000 XYZ= -4.9315 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -114.5716 YYYY= -114.5716 ZZZZ= -114.5716 XXXY= 0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -40.3434 XXZZ= -40.3434 YYZZ= -40.3434 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 1.792320458243D+02 E-N=-1.382377891854D+03 KE= 4.235228040011D+02 Symmetry A KE= 1.208913577460D+02 Symmetry B1 KE= 1.008771487517D+02 Symmetry B2 KE= 1.008771487517D+02 Symmetry B3 KE= 1.008771487517D+02 Exact polarizability: 21.815 -0.000 21.815 -0.000 -0.000 21.815 Approx polarizability: 25.305 0.000 25.305 -0.000 -0.000 25.305 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 --- -16.7569 -16.7569 -16.7569 0.0006 0.0010 0.0010 Low frequencies --- 339.9014 339.9014 505.5400 Diagonal vibrational polarizability: 10.9194363 10.9194363 10.9194363 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 E E T2 Frequencies -- 339.9014 339.9014 505.5400 Red. masses -- 18.9984 18.9984 18.1467 Frc consts -- 1.2932 1.2932 2.7325 IR Inten -- 0.0000 0.0000 2.1879 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.32 -0.04 -0.03 2 9 -0.02 0.36 -0.34 0.41 -0.19 -0.22 -0.02 -0.36 -0.36 3 9 0.02 -0.36 -0.34 -0.41 0.19 -0.22 0.05 -0.29 0.37 4 9 -0.02 -0.36 0.34 0.41 0.19 0.22 0.12 0.30 0.30 5 9 0.02 0.36 0.34 -0.41 -0.19 0.22 0.05 0.37 -0.29 4 5 6 T2 T2 A1 Frequencies -- 505.5400 505.5400 746.4496 Red. masses -- 18.1467 18.1467 18.9984 Frc consts -- 2.7325 2.7325 6.2369 IR Inten -- 2.1879 2.1879 0.0000 Atom AN X Y Z X Y Z X Y Z 1 5 -0.05 0.23 0.23 -0.00 0.23 -0.23 0.00 0.00 0.00 2 9 0.47 0.15 0.15 -0.00 -0.27 0.27 0.29 0.29 0.29 3 9 0.01 -0.31 -0.22 0.47 0.20 -0.20 -0.29 -0.29 0.29 4 9 -0.46 0.25 0.25 0.00 -0.27 0.27 0.29 -0.29 -0.29 5 9 0.00 -0.21 -0.32 -0.47 0.20 -0.20 -0.29 0.29 -0.29 7 8 9 T2 T2 T2 Frequencies -- 1045.4844 1045.4844 1045.4844 Red. masses -- 11.9720 11.9720 11.9720 Frc consts -- 7.7099 7.7099 7.7099 IR Inten -- 434.1515 434.1515 434.1515 Atom AN X Y Z X Y Z X Y Z 1 5 -0.01 0.68 -0.64 -0.52 0.53 0.57 0.78 0.37 0.37 2 9 -0.00 -0.05 0.04 -0.01 -0.08 -0.08 -0.17 -0.15 -0.15 3 9 -0.11 -0.15 0.15 0.08 0.01 -0.08 -0.11 -0.09 0.04 4 9 0.01 -0.05 0.04 0.17 -0.17 -0.17 -0.05 -0.02 -0.02 5 9 0.11 -0.15 0.15 0.07 -0.07 0.00 -0.11 0.04 -0.09 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 5 and mass 11.00931 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 Molecular mass: 87.00292 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 359.754964 359.754964 359.754964 X 0.173977 0.955956 -0.236392 Y 0.981499 -0.187822 -0.037189 Z 0.079950 0.225548 0.970946 This molecule is a spherical top. Rotational symmetry number 12. Rotational temperatures (Kelvin) 0.24076 0.24076 0.24076 Rotational constants (GHZ): 5.01658 5.01658 5.01658 Zero-point vibrational energy 36362.4 (Joules/Mol) 8.69083 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 489.04 489.04 727.36 727.36 727.36 (Kelvin) 1073.97 1504.22 1504.22 1504.22 Zero-point correction= 0.013850 (Hartree/Particle) Thermal correction to Energy= 0.018276 Thermal correction to Enthalpy= 0.019220 Thermal correction to Gibbs Free Energy= -0.011454 Sum of electronic and zero-point Energies= -424.679806 Sum of electronic and thermal Energies= -424.675380 Sum of electronic and thermal Enthalpies= -424.674436 Sum of electronic and thermal Free Energies= -424.705110 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 11.468 14.599 64.559 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.303 Rotational 0.889 2.981 20.408 Vibrational 9.691 8.638 4.848 Vibration 1 0.720 1.596 1.213 Vibration 2 0.720 1.596 1.213 Vibration 3 0.861 1.238 0.644 Vibration 4 0.861 1.238 0.644 Vibration 5 0.861 1.238 0.644 Q Log10(Q) Ln(Q) Total Bot 0.185589D+06 5.268553 12.131292 Total V=0 0.435490D+12 11.638978 26.799737 Vib (Bot) 0.903908D-06 -6.043876 -13.916538 Vib (Bot) 1 0.546324D+00 -0.262550 -0.604543 Vib (Bot) 2 0.546324D+00 -0.262550 -0.604543 Vib (Bot) 3 0.323502D+00 -0.490124 -1.128551 Vib (Bot) 4 0.323502D+00 -0.490124 -1.128551 Vib (Bot) 5 0.323502D+00 -0.490124 -1.128551 Vib (V=0) 0.212104D+01 0.326549 0.751907 Vib (V=0) 1 0.124059D+01 0.093627 0.215585 Vib (V=0) 2 0.124059D+01 0.093627 0.215585 Vib (V=0) 3 0.109553D+01 0.039623 0.091236 Vib (V=0) 4 0.109553D+01 0.039623 0.091236 Vib (V=0) 5 0.109553D+01 0.039623 0.091236 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.318974D+08 7.503755 17.278034 Rotational 0.643687D+04 3.808675 8.769797 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000000000 -0.000000000 -0.000000000 2 9 0.000000000 0.000000000 0.000322878 3 9 0.000304413 -0.000000000 -0.000107626 4 9 -0.000152206 0.000263629 -0.000107626 5 9 -0.000152206 -0.000263629 -0.000107626 ------------------------------------------------------------------- Cartesian Forces: Max 0.000322878 RMS 0.000166734 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000322878 RMS 0.000172586 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.27742 R2 0.04106 0.27742 R3 0.04106 0.04106 0.27742 R4 0.04106 0.04106 0.04106 0.27742 A1 0.00657 0.00657 -0.00413 -0.00901 0.03237 A2 0.01030 -0.00266 0.01146 -0.01910 -0.00994 A3 0.02012 -0.01615 -0.01788 0.01390 -0.01979 A4 -0.00266 0.01030 0.01146 -0.01910 -0.00994 A5 -0.01615 0.02012 -0.01788 0.01390 -0.01979 A6 -0.01818 -0.01818 0.01696 0.01940 0.02708 D1 0.01272 0.01272 0.00898 -0.03443 0.02747 D2 -0.01048 -0.01048 0.02695 -0.00599 -0.01541 D3 0.01380 -0.02428 0.01347 -0.00299 -0.00771 D4 0.02428 -0.01380 -0.01347 0.00299 0.00771 A2 A3 A4 A5 A6 A2 0.06552 A3 -0.03724 0.12781 A4 0.00453 0.02484 0.06552 A5 0.02484 -0.05449 -0.03724 0.12781 A6 -0.04772 -0.04113 -0.04772 -0.04113 0.15062 D1 0.03072 -0.03182 0.03072 -0.03182 -0.02527 D2 0.01976 -0.02066 0.01976 -0.02066 0.01721 D3 0.02822 0.00747 -0.00846 -0.02813 0.00860 D4 0.00846 0.02813 -0.02822 -0.00747 -0.00860 D1 D2 D3 D4 D1 0.07127 D2 0.00533 0.04418 D3 0.00267 0.02209 0.04441 D4 -0.00267 -0.02209 0.02232 0.04441 ITU= 0 Eigenvalues --- 0.07636 0.08649 0.12760 0.19073 0.19224 Eigenvalues --- 0.26697 0.26765 0.27496 0.40060 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00043082 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.38D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66477 0.00032 0.00000 0.00081 0.00081 2.66558 R2 2.66477 0.00032 0.00000 0.00081 0.00081 2.66558 R3 2.66477 0.00032 0.00000 0.00081 0.00081 2.66558 R4 2.66477 0.00032 0.00000 0.00081 0.00081 2.66558 A1 1.91063 0.00000 0.00000 -0.00000 0.00000 1.91063 A2 1.91063 -0.00000 0.00000 0.00000 -0.00000 1.91063 A3 1.91063 0.00000 0.00000 -0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 -0.00000 0.00000 1.91063 A5 1.91063 -0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 -0.00000 0.00000 -0.00000 0.00000 1.91063 D1 2.09440 0.00000 0.00000 -0.00000 0.00000 2.09440 D2 -2.09440 -0.00000 0.00000 0.00000 0.00000 -2.09440 D3 2.09440 -0.00000 0.00000 0.00000 0.00000 2.09440 D4 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 Item Value Threshold Converged? Maximum Force 0.000323 0.000450 YES RMS Force 0.000173 0.000300 YES Maximum Displacement 0.000806 0.001800 YES RMS Displacement 0.000431 0.001200 YES Predicted change in Energy=-5.204731D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4101 -DE/DX = 0.0003 ! ! R2 R(1,3) 1.4101 -DE/DX = 0.0003 ! ! R3 R(1,4) 1.4101 -DE/DX = 0.0003 ! ! R4 R(1,5) 1.4101 -DE/DX = 0.0003 ! ! A1 A(2,1,3) 109.4712 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.4712 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.4712 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.4712 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.4712 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.4712 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 120.0 -DE/DX = 0.0 ! ! D2 D(2,1,5,3) -120.0 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) 120.0 -DE/DX = 0.0 ! ! D4 D(3,1,5,4) -120.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Dipole is zero, so no output in dipole orientation. ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.000000D+00 0.000000D+00 0.000000D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.000000D+00 0.000000D+00 0.000000D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.218148D+02 0.323262D+01 0.359677D+01 aniso 0.000000D+00 0.000000D+00 0.000000D+00 xx 0.218148D+02 0.323262D+01 0.359677D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.218148D+02 0.323262D+01 0.359677D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.218148D+02 0.323262D+01 0.359677D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-311+G(2d,p)\B1F4(1-)\ESSELMAN\21-Ju l-2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311 +G(2d,p) Freq\\BF4(-1)\\-1,1\B,0.,0.,0.\F,0.,0.,1.4101379921\F,1.32949 08489,0.,-0.4700459974\F,-0.6647454244,1.1513728492,-0.4700459974\F,-0 .6647454244,-1.1513728492,-0.4700459974\\Version=ES64L-G16RevC.01\Stat e=1-A1\HF=-424.6936556\RMSD=1.347e-18\RMSF=1.667e-04\ZeroPoint=0.01384 97\Thermal=0.0182756\ETot=-424.67538\HTot=-424.6744358\GTot=-424.70510 98\Dipole=0.,0.,0.\DipoleDeriv=1.904758,0.,0.,0.,1.904758,0.,0.,0.,1.9 04758,-0.5166022,0.,0.,0.,-0.5166022,0.,0.,0.,-1.1453641,-1.0755017,0. ,0.1976008,0.,-0.5166022,0.,0.1976008,0.,-0.5864646,-0.6563271,0.24201 06,-0.0988004,0.2420106,-0.9357768,0.1711273,-0.0988004,0.1711273,-0.5 864646,-0.6563271,-0.2420106,-0.0988004,-0.2420106,-0.9357768,-0.17112 73,-0.0988004,-0.1711273,-0.5864646\Polar=21.8147773,0.,21.8147773,0., 0.,21.8147773\Quadrupole=0.,0.,0.,0.,0.,0.\PG=TD [O(B1),4C3(F1)]\NImag =0\\0.37520187,0.,0.37520187,0.,0.,0.37520187,-0.05414383,0.,0.,0.0528 5339,0.,-0.05414383,0.,0.,0.05285339,0.,0.,-0.17311375,0.,0.,0.2774213 0,-0.15989487,0.,0.03738864,-0.01056188,0.,0.03125700,0.25246931,0.,-0 .05414383,0.,0.,0.01142218,0.,0.,0.05285339,0.03738864,0.,-0.06736271, 0.03721158,0.,-0.03476918,-0.07057489,0.,0.07780538,-0.08058159,0.0457 9154,-0.01869432,0.00592616,0.00951938,-0.01562850,-0.04100628,0.03355 625,-0.00201267,0.10275737,0.04579154,-0.13345711,0.03237951,0.0095193 8,-0.00506587,0.02706936,0.02869436,-0.00506587,-0.00004816,-0.0864362 3,0.20256533,-0.01869432,0.03237951,-0.06736271,-0.01860579,0.03222617 ,-0.03476918,0.00096462,-0.00176710,0.01216326,0.03528744,-0.06111964, 0.07780538,-0.08058159,-0.04579154,-0.01869432,0.00592616,-0.00951938, -0.01562850,-0.04100628,-0.03355625,-0.00201267,0.01290434,0.00243095, 0.00104804,0.10275737,-0.04579154,-0.13345711,-0.03237951,-0.00951938, -0.00506587,-0.02706936,-0.02869436,-0.00506587,0.00004816,-0.00243095 ,-0.05897648,-0.00171894,0.08643623,0.20256533,-0.01869432,-0.03237951 ,-0.06736271,-0.01860579,-0.03222617,-0.03476918,0.00096462,0.00176710 ,0.01216326,0.00104804,0.00171894,0.01216326,0.03528744,0.06111965,0.0 7780538\\0.,0.,0.,0.,0.,-0.00032288,-0.00030441,0.,0.00010763,0.000152 21,-0.00026363,0.00010763,0.00015221,0.00026363,0.00010763\\\@ The archive entry for this job was punched. THE CAUTIOUS SELDOM ERR...CONFUCIUS Job cpu time: 0 days 0 hours 1 minutes 30.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 6.2 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Tue Jul 21 18:31:23 2026.