Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385838/Gau-879531.inp" -scrdir="/scratch/webmo-1704971/385838/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 879532. 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 16-Jun-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB --------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ EmpiricalDispersion=GD3BJ --------------------------------------------------------- 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=-5,124=41/1,2,3; 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=-5,124=41/1,2,3; 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; ---------------------------------------------- F4 F2 dimer T-shaped with empirical dispersion ---------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 F F 1 B1 F 1 B2 2 A1 F 3 B3 1 A2 2 D1 0 Variables: B1 2.04701 B2 2.99436 B3 1.40045 A1 70.01273 A2 160.01273 D1 -180. Add virtual bond connecting atoms F2 and F1 Dist= 3.87D+00. Add virtual bond connecting atoms F3 and F1 Dist= 5.66D+00. Add virtual bond connecting atoms F3 and F2 Dist= 5.66D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.047 estimate D2E/DX2 ! ! R2 R(1,3) 2.9944 estimate D2E/DX2 ! ! R3 R(2,3) 2.9944 estimate D2E/DX2 ! ! R4 R(3,4) 1.4005 estimate D2E/DX2 ! ! A1 A(1,3,4) 160.0127 estimate D2E/DX2 ! ! A2 A(2,3,4) 160.0127 estimate D2E/DX2 ! ! D1 D(4,2,3,1) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 2.047012 3 9 0 2.814004 0.000000 1.023506 4 9 0 4.214456 0.000000 1.023506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.047012 0.000000 3 F 2.994358 2.994358 0.000000 4 F 4.336958 4.336958 1.400452 0.000000 Stoichiometry F4 Framework group C2V[C2(FF),SGV(F2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 1.023506 -1.757115 2 9 0 -0.000000 -1.023506 -1.757115 3 9 0 0.000000 0.000000 1.056889 4 9 0 0.000000 0.000000 2.457341 --------------------------------------------------------------------- Rotational constants (GHZ): 12.6966571 1.9955172 1.7244825 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 51 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 20 symmetry adapted cartesian basis functions of B1 symmetry. There are 33 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 20 symmetry adapted basis functions of B1 symmetry. There are 31 symmetry adapted basis functions of B2 symmetry. 108 basis functions, 168 primitive gaussians, 116 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 99.9422396248 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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. Nuclear repulsion after empirical dispersion term = 99.9411432774 Hartrees. One-electron integrals computed using PRISM. NBasis= 108 RedAO= T EigKep= 1.76D-03 NBF= 45 12 20 31 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 45 12 20 31 ExpMin= 1.08D-01 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 (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B1) (A1) (B2) (A2) (B2) (B1) Virtual (B2) (A1) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (B1) (A1) (A1) (A2) (B2) (B1) (B2) (B2) (A1) (A1) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (A1) (A1) (B1) (A2) (B2) (A2) (B2) (A1) (A2) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (A1) (B1) (A2) (B2) (A1) (A2) (B2) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (A1) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=32428385. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 100 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -399.065560814 A.U. after 21 cycles NFock= 21 Conv=0.45D-08 -V/T= 2.0032 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B1) (A1) (B2) (A2) (B1) (B2) Virtual (B2) (A1) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (B1) (A1) (A1) (B2) (A2) (B2) (B1) (B2) (A1) (A1) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (A1) (A1) (B1) (A2) (B2) (A2) (B2) (A1) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (B1) (B2) (B1) (A1) (A2) (B2) (B1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (B1) (A1) (A2) (A1) (B1) (A2) (B2) (A2) (B2) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -24.81631 -24.81631 -24.79557 -24.79553 -1.36421 Alpha occ. eigenvalues -- -1.23840 -1.20239 -1.11610 -0.61686 -0.55260 Alpha occ. eigenvalues -- -0.55252 -0.52421 -0.50200 -0.50199 -0.47766 Alpha occ. eigenvalues -- -0.47731 -0.42063 -0.42048 Alpha virt. eigenvalues -- -0.36928 -0.15993 0.08601 0.12108 0.12873 Alpha virt. eigenvalues -- 0.15166 0.17310 0.18513 0.19709 0.23330 Alpha virt. eigenvalues -- 0.24308 0.24466 0.25809 0.28767 0.33613 Alpha virt. eigenvalues -- 0.41725 0.41900 0.48742 1.06748 1.15281 Alpha virt. eigenvalues -- 1.16378 1.17914 1.19358 1.20901 1.27115 Alpha virt. eigenvalues -- 1.27234 1.30384 1.30732 1.33448 1.45306 Alpha virt. eigenvalues -- 1.46993 1.55079 1.65040 1.65691 1.79053 Alpha virt. eigenvalues -- 1.83198 1.83218 1.84392 1.85503 1.88081 Alpha virt. eigenvalues -- 1.91913 1.94302 1.94984 1.95763 2.00591 Alpha virt. eigenvalues -- 2.00948 2.04601 2.05215 2.05249 2.06524 Alpha virt. eigenvalues -- 2.39303 2.53953 2.54281 3.41432 6.11879 Alpha virt. eigenvalues -- 6.12174 6.14520 6.14891 6.18711 6.19283 Alpha virt. eigenvalues -- 6.20794 6.21652 6.21722 6.21944 6.24348 Alpha virt. eigenvalues -- 6.55374 8.83099 8.83221 8.83691 8.86071 Alpha virt. eigenvalues -- 8.86900 8.88013 8.88023 8.93205 8.93772 Alpha virt. eigenvalues -- 8.94084 8.96012 8.96203 8.97679 9.01390 Alpha virt. eigenvalues -- 9.01421 9.20593 9.27731 9.27935 9.39003 Alpha virt. eigenvalues -- 9.70054 66.53419 66.59023 66.59865 66.69869 Condensed to atoms (all electrons): 1 2 3 4 1 F 8.884873 0.106022 0.007324 -0.000417 2 F 0.106022 8.884873 0.007324 -0.000417 3 F 0.007324 0.007324 8.900855 0.092482 4 F -0.000417 -0.000417 0.092482 8.904764 Mulliken charges: 1 1 F 0.002199 2 F 0.002199 3 F -0.007985 4 F 0.003588 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 F 0.002199 2 F 0.002199 3 F -0.007985 4 F 0.003588 Electronic spatial extent (au): = 537.8507 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -0.0599 Tot= 0.0599 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.8113 YY= -17.7879 ZZ= -18.9987 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9453 YY= 1.0781 ZZ= -0.1328 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 5.5011 XYY= 0.0000 XXY= 0.0000 XXZ= 0.4846 XZZ= 0.0000 YZZ= -0.0000 YYZ= -3.0651 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -12.5652 YYYY= -62.4191 ZZZZ= -388.1493 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -14.3256 XXZZ= -70.1578 YYZZ= -74.0460 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 9.994114327738D+01 E-N=-1.153422833912D+03 KE= 3.977936932519D+02 Symmetry A1 KE= 2.669449733775D+02 Symmetry A2 KE= 7.025157001561D+00 Symmetry B1 KE= 2.020103496713D+01 Symmetry B2 KE= 1.036225279057D+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 9 -0.000079168 0.000000000 0.076889084 2 9 -0.000079168 -0.000000000 -0.076889084 3 9 0.000312785 0.000000000 -0.000000000 4 9 -0.000154449 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.076889084 RMS 0.031390015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.075585880 RMS 0.028819306 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.08042 R2 0.00000 0.01813 R3 0.00000 0.00000 0.01813 R4 0.00000 0.00000 0.00000 0.45546 A1 0.00000 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.25000 D1 0.00000 0.00230 ITU= 0 Eigenvalues --- 0.00230 0.01813 0.01902 0.08340 0.25000 Eigenvalues --- 0.45546 RFO step: Lambda=-4.52345637D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.505 Iteration 1 RMS(Cart)= 0.05501845 RMS(Int)= 0.03645650 Iteration 2 RMS(Cart)= 0.02615621 RMS(Int)= 0.00012870 Iteration 3 RMS(Cart)= 0.00008784 RMS(Int)= 0.00005084 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005084 ClnCor: largest displacement from symmetrization is 2.99D-11 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.86829 -0.07559 0.00000 -0.29728 -0.29730 3.57099 R2 5.65852 -0.00037 0.00000 -0.00755 -0.00755 5.65097 R3 5.65852 -0.00037 0.00000 -0.00755 -0.00755 5.65097 R4 2.64647 -0.00015 0.00000 -0.00016 -0.00016 2.64631 A1 2.79275 0.00708 0.00000 0.02747 0.02737 2.82012 A2 2.79275 0.00708 0.00000 0.02747 0.02737 2.82012 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.075586 0.000450 NO RMS Force 0.028819 0.000300 NO Maximum Displacement 0.148650 0.001800 NO RMS Displacement 0.081156 0.001200 NO Predicted change in Energy=-1.912261D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.011563 -0.000000 0.078662 2 9 0 -0.011563 0.000000 1.968350 3 9 0 2.825609 0.000000 1.023506 4 9 0 4.225978 0.000000 1.023506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 1.889687 0.000000 3 F 2.990364 2.990364 0.000000 4 F 4.341600 4.341600 1.400369 0.000000 Stoichiometry F4 Framework group C2V[C2(FF),SGV(F2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 0.944844 -1.768678 2 9 0 -0.000000 -0.944844 -1.768678 3 9 0 0.000000 0.000000 1.068494 4 9 0 0.000000 0.000000 2.468863 --------------------------------------------------------------------- Rotational constants (GHZ): 14.8987627 1.9714164 1.7410405 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 51 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 20 symmetry adapted cartesian basis functions of B1 symmetry. There are 33 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 20 symmetry adapted basis functions of B1 symmetry. There are 31 symmetry adapted basis functions of B2 symmetry. 108 basis functions, 168 primitive gaussians, 116 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 101.7044547336 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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. Nuclear repulsion after empirical dispersion term = 101.7033576144 Hartrees. One-electron integrals computed using PRISM. NBasis= 108 RedAO= T EigKep= 1.74D-03 NBF= 45 12 20 31 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 45 12 20 31 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385838/Gau-879532.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B1) (A1) (B2) (A2) (B1) (B2) Virtual (B2) (A1) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (B1) (A1) (A1) (B2) (A2) (B2) (B1) (B2) (A1) (A1) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (A1) (A1) (B1) (A2) (B2) (A2) (B2) (A1) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (B1) (B2) (B1) (A1) (A2) (B2) (B1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (B1) (A1) (A2) (A1) (B1) (A2) (B2) (A2) (B2) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (A1) (A1) (B2) (A1) ExpMin= 1.08D-01 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=32428385. 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) = -399.090164727 A.U. after 12 cycles NFock= 12 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 9 -0.000063402 0.000000000 0.087967106 2 9 -0.000063402 -0.000000000 -0.087967106 3 9 0.000244535 0.000000000 -0.000000000 4 9 -0.000117730 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.087967106 RMS 0.035912516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.086488313 RMS 0.032971659 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.46D-02 DEPred=-1.91D-02 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.29D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 -0.03203 R2 -0.00056 0.01812 R3 -0.00056 -0.00000 0.01812 R4 -0.00011 -0.00000 -0.00000 0.45546 A1 0.02503 0.00014 0.00014 0.00005 0.24346 A2 0.02503 0.00014 0.00014 0.00005 -0.00654 D1 0.00000 0.00000 0.00000 -0.00000 -0.00000 A2 D1 A2 0.24346 D1 -0.00000 0.00230 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.03663 0.00230 0.01813 0.01891 0.25000 Eigenvalues --- 0.45546 RFO step: Lambda=-1.07448099D-01 EMin=-3.66264915D-02 Skip linear search -- no minimum in search direction. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.505 Iteration 1 RMS(Cart)= 0.05615867 RMS(Int)= 0.11250707 Iteration 2 RMS(Cart)= 0.05500953 RMS(Int)= 0.03564975 Iteration 3 RMS(Cart)= 0.02541127 RMS(Int)= 0.00019820 Iteration 4 RMS(Cart)= 0.00008103 RMS(Int)= 0.00016453 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016453 ClnCor: largest displacement from symmetrization is 2.48D-11 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.57099 -0.08649 0.00000 -0.50022 -0.50028 3.07071 R2 5.65097 -0.00041 0.00000 -0.00332 -0.00331 5.64766 R3 5.65097 -0.00041 0.00000 -0.00332 -0.00331 5.64766 R4 2.64631 -0.00012 0.00000 -0.00020 -0.00020 2.64611 A1 2.82012 0.00804 0.00000 0.04645 0.04615 2.86627 A2 2.82012 0.00804 0.00000 0.04645 0.04615 2.86627 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.086488 0.000450 NO RMS Force 0.032972 0.000300 NO Maximum Displacement 0.250138 0.001800 NO RMS Displacement 0.136551 0.001200 NO Predicted change in Energy=-4.867462D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.030978 -0.000000 0.211030 2 9 0 -0.030978 0.000000 1.835982 3 9 0 2.845078 0.000000 1.023506 4 9 0 4.245339 0.000000 1.023506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 1.624952 0.000000 3 F 2.988615 2.988615 0.000000 4 F 4.352816 4.352816 1.400261 0.000000 Stoichiometry F4 Framework group C2V[C2(FF),SGV(F2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 0.812476 -1.788093 2 9 0 -0.000000 -0.812476 -1.788093 3 9 0 -0.000000 0.000000 1.087963 4 9 0 -0.000000 0.000000 2.488224 --------------------------------------------------------------------- Rotational constants (GHZ): 20.1487826 1.9318911 1.7628653 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 51 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 20 symmetry adapted cartesian basis functions of B1 symmetry. There are 33 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 20 symmetry adapted basis functions of B1 symmetry. There are 31 symmetry adapted basis functions of B2 symmetry. 108 basis functions, 168 primitive gaussians, 116 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 105.3681653775 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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. Nuclear repulsion after empirical dispersion term = 105.3671856350 Hartrees. One-electron integrals computed using PRISM. NBasis= 108 RedAO= T EigKep= 1.71D-03 NBF= 45 12 20 31 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 45 12 20 31 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385838/Gau-879532.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B1) (A1) (B2) (A2) (B1) (B2) Virtual (B2) (A1) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (B1) (A1) (A1) (B2) (A2) (B1) (B2) (B2) (A1) (A1) (A1) (B2) (B1) (B2) (B1) (A1) (A2) (A1) (A1) (A1) (B1) (A2) (B2) (A1) (A1) (A2) (A1) (A2) (B2) (B1) (B2) (B2) (A1) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (B2) (B1) (B2) (A1) (A1) (A1) (B1) (B1) (A1) (B2) (A2) (A1) (B1) (A2) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (B2) (B2) (A1) (A1) (A1) (A1) (B2) (A1) ExpMin= 1.08D-01 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=32428385. 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) = -399.135088942 A.U. after 12 cycles NFock= 12 Conv=0.54D-08 -V/T= 2.0031 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 9 -0.000049316 0.000000000 0.083643618 2 9 -0.000049316 -0.000000000 -0.083643618 3 9 0.000225237 0.000000000 -0.000000000 4 9 -0.000126605 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.083643618 RMS 0.034147452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.082268012 RMS 0.031355845 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -4.49D-02 DEPred=-4.87D-02 R= 9.23D-01 TightC=F SS= 1.41D+00 RLast= 5.05D-01 DXNew= 8.4853D-01 1.5136D+00 Trust test= 9.23D-01 RLast= 5.05D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.01230 R2 0.00006 0.01813 R3 0.00006 0.00001 0.01813 R4 -0.00019 -0.00000 -0.00000 0.45546 A1 0.02095 0.00008 0.00008 0.00006 0.24385 A2 0.02095 0.00008 0.00008 0.00006 -0.00615 D1 0.00000 0.00000 0.00000 -0.00000 -0.00000 A2 D1 A2 0.24385 D1 -0.00000 0.00230 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00847 0.01813 0.01870 0.25000 Eigenvalues --- 0.45546 RFO step: Lambda=-7.88316440D-02 EMin= 2.30000000D-03 Skip linear search -- no minimum in search direction. Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.893 Iteration 1 RMS(Cart)= 0.05740369 RMS(Int)= 0.24043401 Iteration 2 RMS(Cart)= 0.05615451 RMS(Int)= 0.16149269 Iteration 3 RMS(Cart)= 0.05512061 RMS(Int)= 0.08385256 Iteration 4 RMS(Cart)= 0.05412675 RMS(Int)= 0.00749786 Iteration 5 RMS(Cart)= 0.00525358 RMS(Int)= 0.00037935 Iteration 6 RMS(Cart)= 0.00000337 RMS(Int)= 0.00037932 Iteration 7 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037932 ClnCor: largest displacement from symmetrization is 1.25D-09 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.07071 -0.08227 0.00000 -0.84145 -0.84158 2.22914 R2 5.64766 -0.00033 0.00000 -0.00269 -0.00267 5.64499 R3 5.64766 -0.00033 0.00000 -0.00269 -0.00267 5.64499 R4 2.64611 -0.00013 0.00000 -0.00053 -0.00053 2.64558 A1 2.86627 0.00755 0.00000 0.07728 0.07657 2.94284 A2 2.86627 0.00755 0.00000 0.07728 0.07657 2.94284 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.082268 0.000450 NO RMS Force 0.031356 0.000300 NO Maximum Displacement 0.420790 0.001800 NO RMS Displacement 0.227991 0.001200 NO Predicted change in Energy=-6.734345D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.057078 -0.000000 0.433702 2 9 0 -0.057078 -0.000000 1.613310 3 9 0 2.871318 0.000000 1.023506 4 9 0 4.271298 0.000000 1.023506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 1.179608 0.000000 3 F 2.987202 2.987202 0.000000 4 F 4.368375 4.368375 1.399979 0.000000 Stoichiometry F4 Framework group C2V[C2(FF),SGV(F2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.000000 0.589804 -1.814193 2 9 0 -0.000000 -0.589804 -1.814193 3 9 0 0.000000 0.000000 1.114204 4 9 0 0.000000 0.000000 2.514183 --------------------------------------------------------------------- Rotational constants (GHZ): 38.2344510 1.8805823 1.7924211 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 51 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 20 symmetry adapted cartesian basis functions of B1 symmetry. There are 33 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 20 symmetry adapted basis functions of B1 symmetry. There are 31 symmetry adapted basis functions of B2 symmetry. 108 basis functions, 168 primitive gaussians, 116 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 115.2764824541 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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. Nuclear repulsion after empirical dispersion term = 115.2755253952 Hartrees. One-electron integrals computed using PRISM. NBasis= 108 RedAO= T EigKep= 1.25D-03 NBF= 45 12 20 31 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 45 12 20 31 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385838/Gau-879532.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (B1) (B1) (A1) (B2) (A2) (B1) (B2) Virtual (B2) (A1) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (B1) (B1) (A1) (B2) (A1) (A2) (A1) (A1) (B1) (A2) (B2) (A1) (A1) (A2) (A1) (A2) (B2) (B1) (B2) (B2) (A1) (B2) (A1) (B1) (B2) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (B1) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (A1) (A2) (B2) (A2) (A1) (A2) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) ExpMin= 1.08D-01 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=32428385. 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) = -399.103956061 A.U. after 12 cycles NFock= 12 Conv=0.78D-08 -V/T= 2.0006 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 9 -0.000079454 -0.000000000 -0.323767221 2 9 -0.000079454 0.000000000 0.323767221 3 9 0.000435524 0.000000000 -0.000000000 4 9 -0.000276615 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.323767221 RMS 0.132177502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.318557196 RMS 0.121381062 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 4 3 DE= 3.11D-02 DEPred=-6.73D-02 R=-4.62D-01 Trust test=-4.62D-01 RLast= 8.49D-01 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.47248 R2 0.00163 0.01814 R3 0.00163 0.00001 0.01814 R4 -0.00045 -0.00000 -0.00000 0.45546 A1 -0.02081 -0.00007 -0.00007 0.00008 0.24764 A2 -0.02081 -0.00007 -0.00007 0.00008 -0.00236 D1 0.00000 0.00000 0.00000 -0.00000 -0.00000 A2 D1 A2 0.24764 D1 -0.00000 0.00230 ITU= -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.01813 0.01843 0.25000 0.45545 Eigenvalues --- 0.47625 RFO step: Lambda=-2.30903792D-07 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.48717. Iteration 1 RMS(Cart)= 0.05482133 RMS(Int)= 0.07873843 Iteration 2 RMS(Cart)= 0.05415402 RMS(Int)= 0.00252163 Iteration 3 RMS(Cart)= 0.00184889 RMS(Int)= 0.00009329 Iteration 4 RMS(Cart)= 0.00000044 RMS(Int)= 0.00009329 ClnCor: largest displacement from symmetrization is 5.26D-11 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.22914 0.31856 0.40999 -0.00000 0.41002 2.63916 R2 5.64499 0.00111 0.00130 0.00124 0.00253 5.64753 R3 5.64499 0.00111 0.00130 0.00124 0.00253 5.64753 R4 2.64558 -0.00028 0.00026 -0.00062 -0.00036 2.64522 A1 2.94284 -0.02874 -0.03730 0.00004 -0.03709 2.90576 A2 2.94284 -0.02874 -0.03730 0.00004 -0.03709 2.90576 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.318557 0.000450 NO RMS Force 0.121381 0.000300 NO Maximum Displacement 0.205010 0.001800 NO RMS Displacement 0.110773 0.001200 NO Predicted change in Energy=-6.092996D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.045741 -0.000000 0.325215 2 9 0 -0.045741 -0.000000 1.721797 3 9 0 2.860077 0.000000 1.023506 4 9 0 4.259866 0.000000 1.023506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 1.396581 0.000000 3 F 2.988543 2.988543 0.000000 4 F 4.361865 4.361865 1.399789 0.000000 Stoichiometry F4 Framework group C2V[C2(FF),SGV(F2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.000000 0.698291 -1.802856 2 9 0 -0.000000 -0.698291 -1.802856 3 9 0 -0.000000 0.000000 1.102962 4 9 0 -0.000000 0.000000 2.502751 --------------------------------------------------------------------- Rotational constants (GHZ): 27.2770639 1.9026808 1.7786155 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 51 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 20 symmetry adapted cartesian basis functions of B1 symmetry. There are 33 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 20 symmetry adapted basis functions of B1 symmetry. There are 31 symmetry adapted basis functions of B2 symmetry. 108 basis functions, 168 primitive gaussians, 116 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 109.6517204580 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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. Nuclear repulsion after empirical dispersion term = 109.6507633639 Hartrees. One-electron integrals computed using PRISM. NBasis= 108 RedAO= T EigKep= 1.71D-03 NBF= 45 12 20 31 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 45 12 20 31 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/385838/Gau-879532.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B1) (A1) (A1) (A1) Virtual (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B1) (A1) (A1) (A1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (A2) (B2) (B2) (B2) (B2) (A2) (B2) (A2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B1) (A1) (A2) (B2) (A1) (A2) (A2) (B2) (B2) (B2) (B2) (A2) (B2) (B2) (B2) (B2) (B2) (B2) (A1) (B2) (B2) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=32428385. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. An orbital has undefined symmetry, so N**3 symmetry is turned off. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -399.157469685 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0024 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 9 -0.000053768 0.000000000 -0.002406187 2 9 -0.000053768 -0.000000000 0.002406187 3 9 0.000043598 0.000000000 -0.000000000 4 9 0.000063938 0.000000000 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002406187 RMS 0.000982821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002354719 RMS 0.000898146 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 3 5 DE= -2.24D-02 DEPred=-6.09D-02 R= 3.67D-01 Trust test= 3.67D-01 RLast= 4.35D-01 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.19683 R2 0.00090 0.01813 R3 0.00090 0.00001 0.01813 R4 -0.00048 -0.00000 -0.00000 0.45546 A1 0.00404 -0.00000 -0.00000 0.00009 0.24539 A2 0.00404 -0.00000 -0.00000 0.00009 -0.00461 D1 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.24539 D1 -0.00000 0.00230 ITU= 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.01813 0.01855 0.19610 0.25000 Eigenvalues --- 0.45546 RFO step: Lambda=-3.73890843D-07 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.01484. Iteration 1 RMS(Cart)= 0.00196022 RMS(Int)= 0.00000169 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000166 ClnCor: largest displacement from symmetrization is 1.58D-12 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63916 0.00235 0.00640 -0.00000 0.00640 2.64556 R2 5.64753 0.00006 0.00000 0.00314 0.00314 5.65067 R3 5.64753 0.00006 0.00000 0.00314 0.00314 5.65067 R4 2.64522 0.00006 0.00001 0.00013 0.00014 2.64536 A1 2.90576 -0.00021 -0.00059 0.00013 -0.00045 2.90531 A2 2.90576 -0.00021 -0.00059 0.00013 -0.00045 2.90531 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002355 0.000450 NO RMS Force 0.000898 0.000300 NO Maximum Displacement 0.003199 0.001800 NO RMS Displacement 0.001960 0.001200 NO Predicted change in Energy=-1.139643D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.046411 -0.000000 0.323522 2 9 0 -0.046411 0.000000 1.723490 3 9 0 2.860709 0.000000 1.023506 4 9 0 4.260574 0.000000 1.023506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 1.399968 0.000000 3 F 2.990205 2.990205 0.000000 4 F 4.363496 4.363496 1.399865 0.000000 Stoichiometry F4 Framework group C2V[C2(FF),SGV(F2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 0.699984 -1.803526 2 9 0 -0.000000 -0.699984 -1.803526 3 9 0 -0.000000 0.000000 1.103594 4 9 0 -0.000000 0.000000 2.503459 --------------------------------------------------------------------- Rotational constants (GHZ): 27.1452713 1.9013518 1.7768920 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 51 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 20 symmetry adapted cartesian basis functions of B1 symmetry. There are 33 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 20 symmetry adapted basis functions of B1 symmetry. There are 31 symmetry adapted basis functions of B2 symmetry. 108 basis functions, 168 primitive gaussians, 116 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 109.5525418178 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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. Nuclear repulsion after empirical dispersion term = 109.5515853426 Hartrees. One-electron integrals computed using PRISM. NBasis= 108 RedAO= T EigKep= 1.71D-03 NBF= 45 12 20 31 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 45 12 20 31 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385838/Gau-879532.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (A1) (A1) (B1) (A1) (B2) (B1) (B2) (A2) (B1) (B2) Virtual (B2) (A1) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (B2) (B1) (A1) (B2) (A1) (A1) (A2) (B1) (B2) (B2) (A1) (A1) (A1) (B1) (B2) (B1) (A1) (A1) (A2) (B1) (B2) (A1) (A1) (A2) (A1) (A2) (B2) (A1) (A1) (B2) (A2) (B1) (B2) (B2) (A1) (A1) (A1) (B1) (B2) (B1) (A1) (A2) (B2) (B1) (B2) (B2) (A1) (B1) (A1) (B1) (B2) (B1) (A1) (A2) (A1) (A2) (B2) (A1) (A2) (A2) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=32428385. 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) = -399.157477428 A.U. after 6 cycles NFock= 6 Conv=0.37D-08 -V/T= 2.0024 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 9 -0.000051182 0.000000000 0.000059829 2 9 -0.000051182 -0.000000000 -0.000059829 3 9 0.000091338 0.000000000 -0.000000000 4 9 0.000011026 0.000000000 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091338 RMS 0.000041696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070578 RMS 0.000039130 Search for a local minimum. Step number 6 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 3 5 6 DE= -7.74D-06 DEPred=-1.14D-05 R= 6.79D-01 TightC=F SS= 1.41D+00 RLast= 7.82D-03 DXNew= 7.1352D-01 2.3451D-02 Trust test= 6.79D-01 RLast= 7.82D-03 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.38296 R2 -0.00650 0.01767 R3 -0.00650 -0.00046 0.01767 R4 -0.00145 -0.00042 -0.00042 0.45518 A1 -0.01764 0.00042 0.00042 -0.00007 0.24767 A2 -0.01764 0.00042 0.00042 -0.00007 -0.00233 D1 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.24767 D1 -0.00000 0.00230 ITU= 1 0 -1 1 1 0 Eigenvalues --- 0.00230 0.01733 0.01813 0.25000 0.38725 Eigenvalues --- 0.45521 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 RFO step: Lambda=-3.14500110D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.29453 -0.29453 Iteration 1 RMS(Cart)= 0.00115263 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.55D-12 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64556 -0.00007 0.00188 -0.00194 -0.00006 2.64550 R2 5.65067 0.00005 0.00093 0.00202 0.00294 5.65361 R3 5.65067 0.00005 0.00093 0.00202 0.00294 5.65361 R4 2.64536 0.00001 0.00004 -0.00001 0.00003 2.64539 A1 2.90531 0.00001 -0.00013 0.00026 0.00013 2.90544 A2 2.90531 0.00001 -0.00013 0.00026 0.00013 2.90544 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.001539 0.001800 YES RMS Displacement 0.001153 0.001200 YES Predicted change in Energy=-1.572546D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4 -DE/DX = -0.0001 ! ! R2 R(1,3) 2.9902 -DE/DX = 0.0001 ! ! R3 R(2,3) 2.9902 -DE/DX = 0.0001 ! ! R4 R(3,4) 1.3999 -DE/DX = 0.0 ! ! A1 A(1,3,4) 166.4619 -DE/DX = 0.0 ! ! A2 A(2,3,4) 166.4619 -DE/DX = 0.0 ! ! D1 D(4,2,3,1) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.046411 -0.000000 0.323522 2 9 0 -0.046411 0.000000 1.723490 3 9 0 2.860709 0.000000 1.023506 4 9 0 4.260574 0.000000 1.023506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 1.399968 0.000000 3 F 2.990205 2.990205 0.000000 4 F 4.363496 4.363496 1.399865 0.000000 Stoichiometry F4 Framework group C2V[C2(FF),SGV(F2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.000000 0.699984 -1.803526 2 9 0 -0.000000 -0.699984 -1.803526 3 9 0 0.000000 0.000000 1.103594 4 9 0 0.000000 0.000000 2.503459 --------------------------------------------------------------------- Rotational constants (GHZ): 27.1452713 1.9013518 1.7768920 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (A1) (A1) (B1) (A1) (B2) (B1) (B2) (A2) (B1) (B2) Virtual (B2) (A1) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (B2) (B1) (A1) (B2) (A1) (A1) (A2) (B1) (B2) (B2) (A1) (A1) (A1) (B1) (B2) (B1) (A1) (A1) (A2) (B1) (B2) (A1) (A1) (A2) (A1) (B2) (A2) (A1) (A1) (B2) (A2) (B1) (B2) (B2) (A1) (A1) (A1) (B1) (B2) (B1) (A1) (A2) (B2) (B1) (B2) (B2) (A1) (B1) (A1) (B1) (B2) (B1) (A1) (A2) (A1) (A2) (B2) (A1) (A2) (A2) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -24.80099 -24.80095 -24.79703 -24.79696 -1.36988 Alpha occ. eigenvalues -- -1.36586 -1.12117 -1.11744 -0.62170 -0.61875 Alpha occ. eigenvalues -- -0.55790 -0.55747 -0.55404 -0.55378 -0.42721 Alpha occ. eigenvalues -- -0.42565 -0.42199 -0.42067 Alpha virt. eigenvalues -- -0.16527 -0.16121 0.08849 0.12266 0.14022 Alpha virt. eigenvalues -- 0.15580 0.17620 0.18762 0.19752 0.23266 Alpha virt. eigenvalues -- 0.24617 0.25508 0.25625 0.28528 0.34962 Alpha virt. eigenvalues -- 0.41174 0.43840 0.49813 1.14861 1.15836 Alpha virt. eigenvalues -- 1.17022 1.17878 1.19793 1.20661 1.29131 Alpha virt. eigenvalues -- 1.29240 1.30428 1.31165 1.33098 1.42236 Alpha virt. eigenvalues -- 1.54669 1.60035 1.65022 1.65729 1.65824 Alpha virt. eigenvalues -- 1.66912 1.83033 1.83051 1.83460 1.85786 Alpha virt. eigenvalues -- 1.86793 1.96957 2.04701 2.04918 2.05111 Alpha virt. eigenvalues -- 2.05117 2.05125 2.05470 2.53422 2.53453 Alpha virt. eigenvalues -- 2.53879 2.54182 3.37289 3.41072 6.04138 Alpha virt. eigenvalues -- 6.13084 6.13629 6.14450 6.15218 6.18883 Alpha virt. eigenvalues -- 6.20206 6.21034 6.21470 6.23625 6.52893 Alpha virt. eigenvalues -- 6.54843 8.82697 8.82834 8.83128 8.83543 Alpha virt. eigenvalues -- 8.87763 8.87852 8.87859 8.92629 9.00852 Alpha virt. eigenvalues -- 9.01045 9.01248 9.01251 9.27205 9.27216 Alpha virt. eigenvalues -- 9.27594 9.27755 9.38573 9.39203 9.68855 Alpha virt. eigenvalues -- 9.69777 66.58801 66.60473 66.68765 66.69770 Condensed to atoms (all electrons): 1 2 3 4 1 F 8.897322 0.092333 0.007740 -0.000389 2 F 0.092333 8.897322 0.007740 -0.000389 3 F 0.007740 0.007740 8.896439 0.095401 4 F -0.000389 -0.000389 0.095401 8.904046 Mulliken charges: 1 1 F 0.002994 2 F 0.002994 3 F -0.007320 4 F 0.001331 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 F 0.002994 2 F 0.002994 3 F -0.007320 4 F 0.001331 Electronic spatial extent (au): = 523.3865 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -0.0442 Tot= 0.0442 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.5138 YY= -18.6584 ZZ= -18.6390 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5767 YY= 0.2787 ZZ= 0.2980 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= 4.1532 XYY= 0.0000 XXY= -0.0000 XXZ= -0.0303 XZZ= 0.0000 YZZ= -0.0000 YYZ= -1.5737 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -12.0987 YYYY= -35.7442 ZZZZ= -400.1207 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -8.8155 XXZZ= -72.2832 YYZZ= -74.2510 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 1.095515853426D+02 E-N=-1.172862304342D+03 KE= 3.981848904164D+02 Symmetry A1 KE= 2.663737244819D+02 Symmetry A2 KE= 7.485597136184D+00 Symmetry B1 KE= 1.982453787506D+01 Symmetry B2 KE= 1.045010309233D+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: F F,1,B1 F,1,B2,2,A1 F,3,B3,1,A2,2,D1,0 Variables: B1=1.3999675 B2=2.99020523 B3=1.39986462 A1=76.46188229 A2=166.46188229 D1=180. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\F4\ESSELMAN\16-Jun-2026 \0\\#N B3LYP/6-311+G(2d,p) OPT FREQ EmpiricalDispersion=GD3BJ\\F4 F2 d imer T-shaped with empirical dispersion\\0,1\F,-0.0464114981,0.,0.3235 22163\F,-0.0464114978,0.,1.7234896633\F,2.8607090814,0.,1.0235059126\F ,4.2605737037,0.,1.0235059123\\Version=ES64L-G16RevC.01\State=1-A1\HF= -399.1574774\RMSD=3.671e-09\RMSF=4.170e-05\Dipole=-0.0173932,0.,0.\Qua drupole=0.2215909,-0.428761,0.2071701,0.,0.,0.\PG=C02V [C2(F1F1),SGV(F 2)]\\@ The archive entry for this job was punched. A MAN IS EXACTLY AS GREAT AS THE TIDE SURGING BENEATH HIM. - BISMARCK Job cpu time: 0 days 0 hours 2 minutes 8.1 seconds. Elapsed time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue Jun 16 17:49:22 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=1,124=41,140=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-1704971/385838/Gau-879532.chk" ---------------------------------------------- F4 F2 dimer T-shaped with empirical dispersion ---------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). F,0,-0.0464114981,0.,0.323522163 F,0,-0.0464114978,0.,1.7234896633 F,0,2.8607090814,0.,1.0235059126 F,0,4.2605737037,0.,1.0235059123 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4 calculate D2E/DX2 analytically ! ! R2 R(1,3) 2.9902 calculate D2E/DX2 analytically ! ! R3 R(2,3) 2.9902 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.3999 calculate D2E/DX2 analytically ! ! A1 A(1,3,4) 166.4619 calculate D2E/DX2 analytically ! ! A2 A(2,3,4) 166.4619 calculate D2E/DX2 analytically ! ! D1 D(4,2,3,1) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.046411 -0.000000 0.323522 2 9 0 -0.046411 0.000000 1.723490 3 9 0 2.860709 0.000000 1.023506 4 9 0 4.260574 0.000000 1.023506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 1.399968 0.000000 3 F 2.990205 2.990205 0.000000 4 F 4.363496 4.363496 1.399865 0.000000 Stoichiometry F4 Framework group C2V[C2(FF),SGV(F2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 0.699984 -1.803526 2 9 0 -0.000000 -0.699984 -1.803526 3 9 0 -0.000000 0.000000 1.103594 4 9 0 -0.000000 0.000000 2.503459 --------------------------------------------------------------------- Rotational constants (GHZ): 27.1452713 1.9013518 1.7768920 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 51 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 20 symmetry adapted cartesian basis functions of B1 symmetry. There are 33 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 20 symmetry adapted basis functions of B1 symmetry. There are 31 symmetry adapted basis functions of B2 symmetry. 108 basis functions, 168 primitive gaussians, 116 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 109.5525418178 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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. Nuclear repulsion after empirical dispersion term = 109.5515853426 Hartrees. One-electron integrals computed using PRISM. NBasis= 108 RedAO= T EigKep= 1.71D-03 NBF= 45 12 20 31 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 45 12 20 31 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385838/Gau-879532.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (A1) (A1) (B1) (A1) (B2) (B1) (B2) (A2) (B1) (B2) Virtual (B2) (A1) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (B2) (B1) (A1) (B2) (A1) (A1) (A2) (B1) (B2) (B2) (A1) (A1) (A1) (B1) (B2) (B1) (A1) (A1) (A2) (B1) (B2) (A1) (A1) (A2) (A1) (B2) (A2) (A1) (A1) (B2) (A2) (B1) (B2) (B2) (A1) (A1) (A1) (B1) (B2) (B1) (A1) (A2) (B2) (B1) (B2) (B2) (A1) (B1) (A1) (B1) (B2) (B1) (A1) (A2) (A1) (A2) (B2) (A1) (A2) (A2) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=32428385. 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) = -399.157477428 A.U. after 1 cycles NFock= 1 Conv=0.17D-08 -V/T= 2.0024 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 108 NBasis= 108 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 108 NOA= 18 NOB= 18 NVA= 90 NVB= 90 **** Warning!!: The largest alpha MO coefficient is 0.11865665D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=32376240. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 1.35D-14 8.33D-09 XBig12= 1.11D+01 3.01D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 1.35D-14 8.33D-09 XBig12= 9.46D+00 9.33D-01. 12 vectors produced by pass 2 Test12= 1.35D-14 8.33D-09 XBig12= 5.41D-01 3.17D-01. 12 vectors produced by pass 3 Test12= 1.35D-14 8.33D-09 XBig12= 8.40D-03 3.94D-02. 12 vectors produced by pass 4 Test12= 1.35D-14 8.33D-09 XBig12= 1.23D-04 3.54D-03. 11 vectors produced by pass 5 Test12= 1.35D-14 8.33D-09 XBig12= 5.48D-07 3.02D-04. 5 vectors produced by pass 6 Test12= 1.35D-14 8.33D-09 XBig12= 1.94D-09 1.47D-05. 2 vectors produced by pass 7 Test12= 1.35D-14 8.33D-09 XBig12= 3.74D-12 4.62D-07. 2 vectors produced by pass 8 Test12= 1.35D-14 8.33D-09 XBig12= 4.89D-15 1.54D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 80 with 12 vectors. Isotropic polarizability for W= 0.000000 13.82 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) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (A1) (A1) (B1) (A1) (B2) (B1) (B2) (A2) (B1) (B2) Virtual (B2) (A1) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (B2) (B1) (A1) (B2) (A1) (A1) (A2) (B1) (B2) (B2) (A1) (A1) (A1) (B1) (B2) (B1) (A1) (A1) (A2) (B1) (B2) (A1) (A1) (A2) (A1) (B2) (A2) (A1) (A1) (B2) (A2) (B1) (B2) (B2) (A1) (A1) (A1) (B1) (B2) (B1) (A1) (A2) (B2) (B1) (B2) (B2) (A1) (B1) (A1) (B1) (B2) (B1) (A1) (A2) (A1) (A2) (B2) (A1) (A2) (A2) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -24.80099 -24.80095 -24.79703 -24.79696 -1.36988 Alpha occ. eigenvalues -- -1.36586 -1.12117 -1.11744 -0.62170 -0.61875 Alpha occ. eigenvalues -- -0.55790 -0.55747 -0.55404 -0.55378 -0.42721 Alpha occ. eigenvalues -- -0.42565 -0.42199 -0.42067 Alpha virt. eigenvalues -- -0.16527 -0.16121 0.08849 0.12266 0.14022 Alpha virt. eigenvalues -- 0.15580 0.17620 0.18762 0.19752 0.23266 Alpha virt. eigenvalues -- 0.24617 0.25508 0.25625 0.28528 0.34962 Alpha virt. eigenvalues -- 0.41174 0.43840 0.49813 1.14861 1.15836 Alpha virt. eigenvalues -- 1.17022 1.17878 1.19793 1.20661 1.29131 Alpha virt. eigenvalues -- 1.29240 1.30428 1.31165 1.33098 1.42236 Alpha virt. eigenvalues -- 1.54669 1.60035 1.65022 1.65729 1.65824 Alpha virt. eigenvalues -- 1.66912 1.83033 1.83051 1.83460 1.85786 Alpha virt. eigenvalues -- 1.86793 1.96957 2.04701 2.04918 2.05111 Alpha virt. eigenvalues -- 2.05117 2.05125 2.05470 2.53422 2.53453 Alpha virt. eigenvalues -- 2.53879 2.54182 3.37289 3.41072 6.04138 Alpha virt. eigenvalues -- 6.13084 6.13629 6.14450 6.15218 6.18883 Alpha virt. eigenvalues -- 6.20206 6.21034 6.21470 6.23625 6.52893 Alpha virt. eigenvalues -- 6.54843 8.82697 8.82834 8.83128 8.83543 Alpha virt. eigenvalues -- 8.87763 8.87852 8.87859 8.92629 9.00852 Alpha virt. eigenvalues -- 9.01045 9.01248 9.01251 9.27205 9.27216 Alpha virt. eigenvalues -- 9.27594 9.27755 9.38573 9.39203 9.68855 Alpha virt. eigenvalues -- 9.69777 66.58801 66.60473 66.68765 66.69770 Condensed to atoms (all electrons): 1 2 3 4 1 F 8.897322 0.092333 0.007740 -0.000389 2 F 0.092333 8.897322 0.007740 -0.000389 3 F 0.007740 0.007740 8.896439 0.095401 4 F -0.000389 -0.000389 0.095401 8.904046 Mulliken charges: 1 1 F 0.002994 2 F 0.002994 3 F -0.007320 4 F 0.001331 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 F 0.002994 2 F 0.002994 3 F -0.007320 4 F 0.001331 APT charges: 1 1 F -0.000599 2 F -0.000599 3 F 0.008290 4 F -0.007091 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 F -0.000599 2 F -0.000599 3 F 0.008290 4 F -0.007091 Electronic spatial extent (au): = 523.3865 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -0.0442 Tot= 0.0442 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.5138 YY= -18.6584 ZZ= -18.6390 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5767 YY= 0.2786 ZZ= 0.2980 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= 4.1532 XYY= 0.0000 XXY= -0.0000 XXZ= -0.0303 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.5737 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -12.0987 YYYY= -35.7442 ZZZZ= -400.1208 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -8.8155 XXZZ= -72.2832 YYZZ= -74.2510 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 1.095515853426D+02 E-N=-1.172862298172D+03 KE= 3.981848873252D+02 Symmetry A1 KE= 2.663737235415D+02 Symmetry A2 KE= 7.485597158294D+00 Symmetry B1 KE= 1.982453688338D+01 Symmetry B2 KE= 1.045010297421D+02 Exact polarizability: 8.738 0.000 15.465 0.000 -0.000 17.270 Approx polarizability: 9.831 0.000 24.213 0.000 -0.000 25.052 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 --- -40.1987 -4.5777 -4.2383 -0.0005 0.0008 0.0022 Low frequencies --- 4.8291 28.2376 30.6873 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.0005327 0.0689011 0.0637103 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 B2 B1 Frequencies -- -40.1946 28.2354 30.6841 Red. masses -- 18.9984 18.9984 18.9984 Frc consts -- 0.0181 0.0089 0.0105 IR Inten -- 0.0008 0.0016 0.0000 Atom AN X Y Z X Y Z X Y Z 1 9 0.00 -0.18 0.47 0.00 -0.00 -0.50 -0.13 -0.00 -0.00 2 9 0.00 -0.18 -0.47 0.00 -0.00 0.50 -0.13 -0.00 0.00 3 9 -0.00 0.64 0.00 -0.00 0.51 -0.00 0.81 0.00 -0.00 4 9 0.00 -0.28 0.00 0.00 -0.50 -0.00 -0.55 -0.00 -0.00 4 5 6 A1 A1 A1 Frequencies -- 44.8904 1028.9672 1030.3938 Red. masses -- 18.9984 18.9984 18.9984 Frc consts -- 0.0226 11.8514 11.8843 IR Inten -- 0.0046 0.0906 0.0014 Atom AN X Y Z X Y Z X Y Z 1 9 -0.00 -0.00 -0.50 -0.00 -0.40 -0.00 -0.00 0.58 -0.00 2 9 -0.00 0.00 -0.50 -0.00 0.40 -0.00 -0.00 -0.58 -0.00 3 9 0.00 0.00 0.50 0.00 0.00 0.58 0.00 0.00 0.40 4 9 -0.00 -0.00 0.50 -0.00 0.00 -0.58 -0.00 0.00 -0.40 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 9 and mass 18.99840 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 Molecular mass: 75.99361 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 66.484552 949.188460 1015.673012 X 0.000000 0.000000 1.000000 Y 0.000000 1.000000 -0.000000 Z 1.000000 -0.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 1.30277 0.09125 0.08528 Rotational constants (GHZ): 27.14527 1.90135 1.77689 1 imaginary frequencies ignored. Zero-point vibrational energy 12938.6 (Joules/Mol) 3.09241 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 40.62 44.15 64.59 1480.45 1482.51 (Kelvin) Zero-point correction= 0.004928 (Hartree/Particle) Thermal correction to Energy= 0.010429 Thermal correction to Enthalpy= 0.011373 Thermal correction to Gibbs Free Energy= -0.026693 Sum of electronic and zero-point Energies= -399.152549 Sum of electronic and thermal Energies= -399.147048 Sum of electronic and thermal Enthalpies= -399.146104 Sum of electronic and thermal Free Energies= -399.184170 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 6.544 12.600 80.117 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.900 Rotational 0.889 2.981 24.286 Vibrational 4.767 6.639 16.931 Vibration 1 0.593 1.984 5.950 Vibration 2 0.594 1.984 5.785 Vibration 3 0.595 1.979 5.031 Q Log10(Q) Ln(Q) Total Bot 0.189592D+13 12.277819 28.270724 Total V=0 0.350405D+15 14.544570 33.490111 Vib (Bot) 0.160683D+01 0.205971 0.474265 Vib (Bot) 1 0.733352D+01 0.865312 1.992455 Vib (Bot) 2 0.674732D+01 0.829131 1.909145 Vib (Bot) 3 0.460722D+01 0.663439 1.527625 Vib (V=0) 0.296976D+03 2.472722 5.693652 Vib (V=0) 1 0.785054D+01 0.894900 2.060582 Vib (V=0) 2 0.726582D+01 0.861285 1.983181 Vib (V=0) 3 0.513427D+01 0.710479 1.635939 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.260387D+08 7.415620 17.075095 Rotational 0.453137D+05 4.656229 10.721364 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000051182 0.000000000 0.000059945 2 9 -0.000051182 -0.000000000 -0.000059945 3 9 0.000091347 0.000000000 -0.000000000 4 9 0.000011017 -0.000000000 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091347 RMS 0.000041725 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000070692 RMS 0.000039159 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 0.36899 R2 0.00146 0.00021 R3 0.00146 0.00057 0.00021 R4 -0.00042 0.00022 0.00022 0.38102 A1 -0.03352 0.00027 -0.00051 0.00005 0.00315 A2 -0.03352 -0.00051 0.00027 0.00005 0.00294 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.00315 D1 -0.00000 0.00008 ITU= 0 Eigenvalues --- -0.00091 0.00008 0.00075 0.00077 0.37506 Eigenvalues --- 0.38105 Eigenvalue 1 is -9.09D-04 should be greater than 0.000000 Eigenvector: R3 R2 A1 A2 R4 1 0.57877 -0.57877 0.40624 -0.40624 0.00000 D1 R1 1 -0.00000 -0.00000 Angle between quadratic step and forces= 44.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02668283 RMS(Int)= 0.00001942 Iteration 2 RMS(Cart)= 0.00000175 RMS(Int)= 0.00001926 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001926 ClnCor: largest displacement from symmetrization is 2.12D-10 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64556 -0.00007 0.00000 -0.00020 -0.00021 2.64535 R2 5.65067 0.00005 0.00000 0.06866 0.06866 5.71933 R3 5.65067 0.00005 0.00000 0.06866 0.06866 5.71933 R4 2.64536 0.00001 0.00000 -0.00005 -0.00005 2.64531 A1 2.90531 0.00001 0.00000 0.00294 0.00291 2.90822 A2 2.90531 0.00001 0.00000 0.00294 0.00291 2.90822 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.035324 0.001800 NO RMS Displacement 0.026683 0.001200 NO Predicted change in Energy=-3.621454D-06 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3999 -DE/DX = -0.0001 ! ! R2 R(1,3) 3.0265 -DE/DX = 0.0001 ! ! R3 R(2,3) 3.0265 -DE/DX = 0.0001 ! ! R4 R(3,4) 1.3998 -DE/DX = 0.0 ! ! A1 A(1,3,4) 166.6285 -DE/DX = 0.0 ! ! A2 A(2,3,4) 166.6285 -DE/DX = 0.0 ! ! D1 D(4,2,3,1) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.173931D-01 0.442088D-01 0.147465D+00 x -0.173931D-01 -0.442088D-01 -0.147465D+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 0.138240D+02 0.204851D+01 0.227927D+01 aniso 0.778772D+01 0.115402D+01 0.128402D+01 xx 0.172696D+02 0.255909D+01 0.284737D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.873785D+01 0.129482D+01 0.144068D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.154646D+02 0.229161D+01 0.254976D+01 ---------------------------------------------------------------------- Dipole orientation: 9 0.61136828 -0.00000000 0.08770502 9 3.25692344 0.00000000 0.08770502 9 1.93414586 -0.00000000 -5.40595669 9 1.93414586 -0.00000000 -8.05131743 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.173931D-01 0.442088D-01 0.147465D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.173931D-01 0.442088D-01 0.147465D+00 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 0.138240D+02 0.204851D+01 0.227927D+01 aniso 0.778772D+01 0.115402D+01 0.128402D+01 xx 0.154646D+02 0.229161D+01 0.254976D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.873785D+01 0.129482D+01 0.144068D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.172696D+02 0.255909D+01 0.284737D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\F4\ESSELMAN\16-Jun-2026 \0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d, p) Freq\\F4 F2 dimer T-shaped with empirical dispersion\\0,1\F,-0.0464 114981,0.,0.323522163\F,-0.0464114978,0.,1.7234896633\F,2.8607090814,0 .,1.0235059126\F,4.2605737037,0.,1.0235059123\\Version=ES64L-G16RevC.0 1\State=1-A1\HF=-399.1574774\RMSD=1.742e-09\RMSF=4.172e-05\ZeroPoint=0 .0049281\Thermal=0.0104292\ETot=-399.1470482\HTot=-399.146104\GTot=-39 9.1841702\Dipole=-0.0173931,0.,0.\DipoleDeriv=-0.0047379,0.,-0.0013318 ,0.,0.0011008,0.,0.0139492,0.,0.0018393,-0.0047379,0.,0.0013318,0.,0.0 011008,0.,-0.0139492,0.,0.0018393,0.0312123,0.,0.,0.,-0.0002317,0.,0., 0.,-0.006112,-0.0217366,0.,0.,0.,-0.0019698,0.,0.,0.,0.0024333\Polar=1 7.2695826,0.,8.7378513,0.,0.,15.4645578\Quadrupole=0.2215914,-0.428760 8,0.2071694,0.,0.,0.\PG=C02V [C2(F1F1),SGV(F2)]\NImag=1\\0.00025044,0. ,0.00001550,0.00001539,0.,0.38128069,0.00047416,0.,0.00022111,0.000250 44,0.,-0.00000126,0.,0.,0.00001550,-0.00022111,0.,-0.38136791,-0.00001 539,0.,0.38128069,-0.00051052,0.,-0.00061273,-0.00051052,0.,0.00061273 ,0.38161291,0.,-0.00006653,0.,0.,-0.00006653,0.,0.,0.00044270,0.000496 15,0.,0.00014046,-0.00049615,0.,0.00014046,0.,0.,-0.00033896,-0.000214 08,0.,0.00037624,-0.00021408,0.,-0.00037624,-0.38059188,0.,0.,0.381020 04,0.,0.00005229,0.,0.,0.00005229,0.,0.,-0.00030964,0.,0.,0.00020505,- 0.00029043,0.,-0.00005325,0.00029043,0.,-0.00005325,0.,0.,0.00005803,0 .,0.,0.00004846\\0.00005118,0.,-0.00005995,0.00005118,0.,0.00005995,-0 .00009135,0.,0.,-0.00001102,0.,0.\\\@ The archive entry for this job was punched. CHARLIE BROWN.."I CAN'T GET THAT STUPID KITE IN THE AIR... I CAN'T... I C A N N O T..." LUCY.."OH COME NOW CHARLIE BROWN...THAT'S NO WAY TO TALK... THE TROUBLE WITH YOU IS YOU DON'T BELIEVE IN YOURSELF... YOU DON'T BELIEVE IN YOUR OWN ABILITIES... YOU'VE GOT TO SAY TO YOURSELF...'I BELIEVE I CAN FLY THIS KITE.'... GO AHEAD SAY IT...." CHARLIE BROWN.."I BELIEVE THAT I CAN FLY THIS STUPID KITE.....I BELIEVE THAT I CAN FLY THIS KITE........ I A C T U A L L Y B E L I E V E T H A T I C A N ******" LUCY.."I'LL BET YOU TEN-TO-ONE YOU'RE WRONG......." SCHULZ Job cpu time: 0 days 0 hours 0 minutes 54.4 seconds. Elapsed time: 0 days 0 hours 0 minutes 3.9 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue Jun 16 17:49:26 2026.