Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385755/Gau-212708.inp" -scrdir="/scratch/webmo-1704971/385755/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 212709. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 13-Jun-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) ---------------------------------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ---------------- H2F2 HF dimer Cs ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H F 1 B1 F 1 B2 2 A1 H 3 B3 1 A2 2 D1 0 Variables: B1 0.93134 B2 1.82094 B3 0.92746 A1 166.8972 A2 115.9416 D1 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 0.931340 3 9 0 0.412806 0.000000 -1.773535 4 1 0 1.317078 0.000000 -1.979624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 F 0.931340 0.000000 3 F 1.820943 2.736194 0.000000 4 H 2.377731 3.195060 0.927459 0.000000 Stoichiometry F2H2 Framework group CS[SG(F2H2)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.176626 0.510459 0.000000 2 9 0 0.036116 1.431139 0.000000 3 9 0 0.036116 -1.305055 0.000000 4 1 0 -0.826713 -1.645212 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 696.8052681 6.8062448 6.7404060 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1142710000D+05 0.1800930156D-02 0.1722350000D+04 0.1374190119D-01 0.3957460000D+03 0.6813340591D-01 0.1151390000D+03 0.2333250202D+00 0.3360260000D+02 0.5890860511D+00 0.4919010000D+01 0.2995050260D+00 SP 3 1.00 0.000000000000 0.5544410000D+02 0.1145360155D+00 0.3546088738D-01 0.1263230000D+02 0.9205121249D+00 0.2374509155D+00 0.3717560000D+01 -0.3378040458D-02 0.8204577080D+00 SP 1 1.00 0.000000000000 0.1165450000D+01 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.3218920000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1076000000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3500000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8750000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.1142710000D+05 0.1800930156D-02 0.1722350000D+04 0.1374190119D-01 0.3957460000D+03 0.6813340591D-01 0.1151390000D+03 0.2333250202D+00 0.3360260000D+02 0.5890860511D+00 0.4919010000D+01 0.2995050260D+00 SP 3 1.00 0.000000000000 0.5544410000D+02 0.1145360155D+00 0.3546088738D-01 0.1263230000D+02 0.9205121249D+00 0.2374509155D+00 0.3717560000D+01 -0.3378040458D-02 0.8204577080D+00 SP 1 1.00 0.000000000000 0.1165450000D+01 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.3218920000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1076000000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3500000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8750000000D+00 0.1000000000D+01 **** 4 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 52 symmetry adapted cartesian basis functions of A' symmetry. There are 18 symmetry adapted cartesian basis functions of A" symmetry. There are 48 symmetry adapted basis functions of A' symmetry. There are 18 symmetry adapted basis functions of A" symmetry. 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.2427411242 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+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= 66 RedAO= T EigKep= 1.47D-03 NBF= 48 18 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 48 18 ExpMin= 1.03D-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 (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=16745496. 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) = -200.974204397 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0027 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -24.72641 -24.65440 -1.25552 -1.18302 -0.60999 Alpha occ. eigenvalues -- -0.53904 -0.46842 -0.46683 -0.40043 -0.40012 Alpha virt. eigenvalues -- -0.02608 0.08346 0.15218 0.15436 0.20427 Alpha virt. eigenvalues -- 0.21052 0.24078 0.28721 0.32368 0.34422 Alpha virt. eigenvalues -- 0.38415 0.51200 1.18021 1.18249 1.21579 Alpha virt. eigenvalues -- 1.22758 1.24173 1.26997 1.28621 1.33987 Alpha virt. eigenvalues -- 1.39199 1.44961 1.60244 1.75453 1.77161 Alpha virt. eigenvalues -- 1.91400 1.94576 2.01133 2.01148 2.21504 Alpha virt. eigenvalues -- 2.30309 2.32062 2.38988 2.47213 2.50020 Alpha virt. eigenvalues -- 2.57328 3.44419 3.54448 6.19094 6.24759 Alpha virt. eigenvalues -- 6.26144 6.27259 6.65760 6.79132 8.98014 Alpha virt. eigenvalues -- 9.01981 9.04928 9.04933 9.11186 9.15405 Alpha virt. eigenvalues -- 9.18600 9.19066 9.50638 9.59846 66.67869 Alpha virt. eigenvalues -- 66.76493 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -24.72641 -24.65440 -1.25552 -1.18302 -0.60999 1 1 H 1S -0.00016 0.00001 0.01060 0.09606 0.03792 2 2S 0.00060 0.00226 0.00585 0.04522 0.05155 3 3S -0.00350 -0.00937 0.04280 0.08341 0.06383 4 4PX 0.00000 -0.00001 -0.00070 -0.00387 0.00085 5 4PY -0.00015 0.00012 0.00105 0.02472 0.00155 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 2 F 1S 0.00002 0.54769 -0.00703 -0.12336 0.00921 8 2S -0.00000 0.47194 -0.01134 -0.19954 0.01510 9 2PX -0.00001 0.00012 0.00041 0.00616 0.00745 10 2PY 0.00003 -0.00086 -0.00363 -0.04170 -0.04268 11 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 12 3S 0.00012 0.01204 0.03343 0.59454 -0.04709 13 3PX 0.00002 -0.00000 0.00056 0.00963 0.01066 14 3PY -0.00011 0.00009 -0.00519 -0.06525 -0.06103 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4S -0.00030 -0.00757 0.02422 0.44559 -0.05457 17 4PX -0.00005 -0.00022 0.00061 0.00515 0.00639 18 4PY 0.00021 0.00121 -0.00263 -0.03606 -0.03841 19 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 5S 0.00210 0.00954 -0.02665 -0.06834 -0.04682 21 5PX 0.00027 0.00056 -0.00363 -0.00510 -0.00026 22 5PY -0.00063 -0.00316 0.00787 0.02933 0.00878 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 6D 0 -0.00001 -0.00008 -0.00012 -0.00153 -0.00060 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 27 6D+2 -0.00002 -0.00012 -0.00020 -0.00253 -0.00098 28 6D-2 0.00001 -0.00004 -0.00009 -0.00080 -0.00035 29 7D 0 0.00001 0.00016 -0.00044 -0.00516 -0.00137 30 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 31 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 32 7D+2 0.00004 0.00026 -0.00073 -0.00841 -0.00241 33 7D-2 -0.00003 0.00007 0.00001 -0.00258 -0.00059 34 3 F 1S 0.54769 -0.00002 -0.12340 0.00848 -0.03154 35 2S 0.47194 -0.00003 -0.19961 0.01380 -0.05171 36 2PX -0.00084 -0.00001 -0.03979 0.00343 0.23864 37 2PY -0.00026 -0.00004 -0.01246 0.00372 0.11698 38 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 3S 0.01193 0.00011 0.59518 -0.04231 0.15932 40 3PX 0.00006 0.00006 -0.06228 0.00486 0.33982 41 3PY 0.00011 0.00014 -0.02038 0.00325 0.16580 42 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4S -0.00659 -0.00023 0.44119 -0.02954 0.21772 44 4PX 0.00048 -0.00016 -0.02920 0.00421 0.23552 45 4PY -0.00007 -0.00030 -0.00172 0.00740 0.12737 46 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 5S 0.00577 0.00111 -0.04643 -0.00458 0.04847 48 5PX -0.00103 0.00060 0.01152 -0.00709 0.01266 49 5PY 0.00049 0.00098 -0.00699 -0.00925 -0.00286 50 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 6D 0 -0.00007 -0.00002 -0.00161 0.00018 0.00307 52 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 6D+2 0.00007 -0.00003 0.00210 -0.00006 -0.00385 55 6D-2 0.00008 -0.00001 0.00189 -0.00011 -0.00369 56 7D 0 0.00006 0.00005 -0.00560 -0.00012 0.00550 57 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 58 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 59 7D+2 -0.00008 0.00008 0.00474 -0.00142 -0.01094 60 7D-2 -0.00008 0.00003 0.00553 -0.00083 -0.00672 61 4 H 1S 0.00011 -0.00005 0.09629 -0.00719 -0.16680 62 2S 0.00080 0.00001 0.05555 -0.00399 -0.20783 63 3S -0.00273 0.00065 0.02939 -0.00961 -0.06708 64 4PX -0.00015 0.00000 0.02477 -0.00157 -0.03130 65 4PY -0.00008 0.00004 0.00984 -0.00102 -0.01112 66 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -0.53904 -0.46842 -0.46683 -0.40043 -0.40012 1 1 H 1S -0.15777 0.00000 -0.04737 -0.00070 0.00000 2 2S -0.20655 0.00000 -0.05492 -0.00301 0.00000 3 3S 0.00018 0.00000 -0.08683 0.08399 0.00000 4 4PX 0.00632 0.00000 -0.00131 0.02894 0.00000 5 4PY -0.03111 0.00000 -0.01874 0.00324 0.00000 6 4PZ 0.00000 0.00490 0.00000 0.00000 0.02951 7 2 F 1S -0.03226 0.00000 -0.00694 -0.00025 0.00000 8 2S -0.05295 0.00000 -0.01141 -0.00040 0.00000 9 2PX -0.03456 0.00000 -0.03323 0.31167 0.00000 10 2PY 0.24422 0.00000 0.10495 0.05206 0.00000 11 2PZ 0.00000 0.01501 0.00000 0.00000 0.31623 12 3S 0.16452 0.00000 0.03554 0.00079 0.00000 13 3PX -0.04918 0.00000 -0.04762 0.44611 0.00000 14 3PY 0.34713 0.00000 0.15086 0.07409 0.00000 15 3PZ 0.00000 0.02129 0.00000 0.00000 0.45285 16 4S 0.21748 0.00000 0.04508 0.00680 0.00000 17 4PX -0.03350 0.00000 -0.03698 0.38780 0.00000 18 4PY 0.23925 0.00000 0.10774 0.06485 0.00000 19 4PZ 0.00000 0.01756 0.00000 0.00000 0.39216 20 5S 0.01463 0.00000 0.07437 -0.06177 0.00000 21 5PX -0.00524 0.00000 -0.00576 0.08168 0.00000 22 5PY 0.03992 0.00000 -0.00475 0.03525 0.00000 23 5PZ 0.00000 0.00660 0.00000 0.00000 0.08901 24 6D 0 0.00287 0.00000 0.00109 0.00002 0.00000 25 6D+1 0.00000 0.00003 0.00000 0.00000 0.00040 26 6D-1 0.00000 -0.00020 0.00000 0.00000 -0.00261 27 6D+2 0.00477 0.00000 0.00175 0.00083 0.00000 28 6D-2 0.00143 0.00000 0.00074 -0.00250 0.00000 29 7D 0 0.00620 0.00000 0.00195 0.00022 0.00000 30 7D+1 0.00000 0.00001 0.00000 0.00000 0.00225 31 7D-1 0.00000 -0.00094 0.00000 0.00000 -0.01652 32 7D+2 0.01029 0.00000 0.00302 0.00483 0.00000 33 7D-2 0.00282 0.00000 0.00238 -0.01607 0.00000 34 3 F 1S -0.01233 0.00000 0.00071 -0.00016 0.00000 35 2S -0.02036 0.00000 0.00121 -0.00023 0.00000 36 2PX 0.08985 0.00000 -0.11125 -0.01148 0.00000 37 2PY -0.06792 0.00000 0.27834 0.01907 0.00000 38 2PZ 0.00000 0.31777 0.00000 0.00000 -0.02034 39 3S 0.06583 0.00000 -0.00506 0.00023 0.00000 40 3PX 0.12790 0.00000 -0.15935 -0.01631 0.00000 41 3PY -0.09558 0.00000 0.39814 0.02708 0.00000 42 3PZ 0.00000 0.45525 0.00000 0.00000 -0.02875 43 4S 0.07631 0.00000 -0.00036 0.00601 0.00000 44 4PX 0.09898 0.00000 -0.13964 -0.01157 0.00000 45 4PY -0.09221 0.00000 0.34988 0.02597 0.00000 46 4PZ 0.00000 0.39296 0.00000 0.00000 -0.02742 47 5S -0.00464 0.00000 0.03278 -0.04713 0.00000 48 5PX 0.01292 0.00000 -0.02745 0.01451 0.00000 49 5PY -0.02427 0.00000 0.08214 -0.00877 0.00000 50 5PZ 0.00000 0.08008 0.00000 0.00000 0.00471 51 6D 0 0.00070 0.00000 0.00008 -0.00015 0.00000 52 6D+1 0.00000 -0.00257 0.00000 0.00000 0.00018 53 6D-1 0.00000 -0.00093 0.00000 0.00000 -0.00000 54 6D+2 -0.00123 0.00000 0.00181 0.00024 0.00000 55 6D-2 -0.00019 0.00000 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-0.02229 0.00000 0.01814 9 2PX 0.00009 -0.02717 -0.05916 0.00000 0.00295 10 2PY 0.04034 0.07944 -0.00347 0.00000 -0.11911 11 2PZ 0.00000 0.00000 0.00000 -0.07612 0.00000 12 3S -0.05146 -0.19870 0.06247 0.00000 -0.06260 13 3PX -0.00197 -0.03751 -0.06593 0.00000 0.00279 14 3PY 0.05829 0.12300 -0.01614 0.00000 -0.14198 15 3PZ 0.00000 0.00000 0.00000 -0.08586 0.00000 16 4S -0.09581 -0.32522 0.27835 0.00000 -0.06261 17 4PX 0.01233 -0.03600 -0.18634 0.00000 0.03334 18 4PY 0.04324 -0.00924 0.07472 0.00000 -0.45183 19 4PZ 0.00000 0.00000 0.00000 -0.23270 0.00000 20 5S -0.20163 -1.21048 -1.31799 0.00000 -1.99784 21 5PX -0.05907 -0.06412 0.31296 0.00000 -0.24270 22 5PY 0.11130 0.84443 0.18487 0.00000 1.89393 23 5PZ 0.00000 0.00000 0.00000 0.49715 0.00000 24 6D 0 0.00023 0.00062 -0.00043 0.00000 0.00026 25 6D+1 0.00000 0.00000 0.00000 -0.00005 0.00000 26 6D-1 0.00000 0.00000 0.00000 0.00018 0.00000 27 6D+2 0.00038 0.00102 -0.00077 0.00000 0.00040 28 6D-2 0.00003 0.00032 -0.00025 0.00000 0.00008 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0.00000 0.00000 0.00000 52 6D+1 -0.00000 0.00000 0.00000 0.00000 0.00000 53 6D-1 -0.00000 0.00000 0.00000 0.00000 0.00000 54 6D+2 0.00000 0.00000 -0.00000 -0.00000 0.00000 55 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 7D 0 0.00000 0.00000 -0.00000 0.00000 0.00000 57 7D+1 -0.00000 0.00000 0.00000 0.00000 0.00000 58 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 59 7D+2 0.00000 0.00000 0.00000 0.00000 -0.00000 60 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 61 4 H 1S 0.00000 -0.00000 -0.00000 -0.00017 -0.00025 62 2S 0.00000 -0.00000 -0.00000 0.00008 0.00011 63 3S 0.00000 -0.00000 -0.00000 -0.00030 -0.00037 64 4PX 0.00000 -0.00000 -0.00000 -0.00037 -0.00061 65 4PY 0.00000 -0.00000 -0.00000 -0.00005 -0.00009 66 4PZ -0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 2PX 0.15825 37 2PY 0.00000 0.19261 38 2PZ 0.00000 0.00000 0.20278 39 3S 0.00000 0.00000 0.00000 0.77182 40 3PX 0.13716 0.00000 0.00000 0.00000 0.32280 41 3PY 0.00000 0.16689 0.00000 0.00000 0.00000 42 3PZ 0.00000 0.00000 0.17631 0.00000 0.00000 43 4S 0.00000 0.00000 0.00000 0.45366 0.00000 44 4PX 0.03118 0.00000 0.00000 0.00000 0.14402 45 4PY 0.00000 0.04532 0.00000 0.00000 0.00000 46 4PZ 0.00000 0.00000 0.04773 0.00000 0.00000 47 5S 0.00000 0.00000 0.00000 -0.01671 0.00000 48 5PX 0.00073 0.00000 0.00000 0.00000 0.00431 49 5PY 0.00000 0.00265 0.00000 0.00000 0.00000 50 5PZ 0.00000 0.00000 0.00279 0.00000 0.00000 51 6D 0 0.00000 0.00000 0.00000 -0.00000 0.00000 52 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 6D-2 0.00000 0.00000 0.00000 -0.00000 0.00000 56 7D 0 0.00000 0.00000 0.00000 -0.00000 0.00000 57 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 58 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 59 7D+2 0.00000 0.00000 0.00000 -0.00000 0.00000 60 7D-2 0.00000 0.00000 0.00000 -0.00000 0.00000 61 4 H 1S 0.00548 0.00084 0.00000 0.00862 0.03664 62 2S 0.00791 0.00129 0.00000 -0.00198 0.04200 63 3S 0.00073 0.00013 0.00000 0.00372 0.00452 64 4PX 0.00220 0.00111 0.00000 0.00790 0.00718 65 4PY 0.00110 0.00037 0.00000 0.00109 0.00428 66 4PZ 0.00000 0.00000 0.00119 0.00000 0.00000 41 42 43 44 45 41 3PY 0.39261 42 3PZ 0.00000 0.41616 43 4S 0.00000 0.00000 0.49765 44 4PX 0.00000 0.00000 0.00000 0.17154 45 4PY 0.20930 0.00000 0.00000 0.00000 0.29575 46 4PZ 0.00000 0.22123 0.00000 0.00000 0.00000 47 5S 0.00000 0.00000 -0.01691 0.00000 0.00000 48 5PX 0.00000 0.00000 0.00000 0.01057 0.00000 49 5PY 0.01589 0.00000 0.00000 0.00000 0.04241 50 5PZ 0.00000 0.01677 0.00000 0.00000 0.00000 51 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 6D-2 0.00000 0.00000 -0.00000 0.00000 0.00000 56 7D 0 0.00000 0.00000 -0.00000 0.00000 0.00000 57 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 58 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 59 7D+2 0.00000 0.00000 -0.00000 0.00000 0.00000 60 7D-2 0.00000 0.00000 -0.00000 0.00000 0.00000 61 4 H 1S 0.00558 0.00000 0.00235 0.04302 0.00667 62 2S 0.00684 0.00000 -0.02928 0.06182 0.01059 63 3S 0.00078 0.00000 -0.00305 0.00998 0.00181 64 4PX 0.00429 0.00000 0.00294 0.00110 0.00286 65 4PY 0.00257 0.00000 0.00036 0.00281 0.00541 66 4PZ 0.00000 0.00635 0.00000 0.00000 0.00000 46 47 48 49 50 46 4PZ 0.31034 47 5S 0.00000 0.01575 48 5PX 0.00000 0.00000 0.00295 49 5PY 0.00000 0.00000 0.00000 0.01511 50 5PZ 0.04382 0.00000 0.00000 0.00000 0.01287 51 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 57 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 58 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 59 7D+2 0.00000 -0.00000 0.00000 0.00000 0.00000 60 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 61 4 H 1S 0.00000 -0.00706 0.00078 -0.00017 0.00000 62 2S 0.00000 -0.01658 0.00224 -0.00033 0.00000 63 3S 0.00000 -0.00904 0.00029 -0.00000 0.00000 64 4PX 0.00000 -0.00086 0.00004 0.00009 0.00000 65 4PY 0.00000 -0.00003 0.00008 0.00110 0.00000 66 4PZ 0.00953 0.00000 0.00000 0.00000 0.00128 51 52 53 54 55 51 6D 0 0.00003 52 6D+1 0.00000 0.00001 53 6D-1 0.00000 -0.00000 0.00000 54 6D+2 -0.00000 0.00000 0.00000 0.00005 55 6D-2 -0.00000 0.00000 0.00000 -0.00000 0.00004 56 7D 0 0.00003 0.00000 0.00000 -0.00000 -0.00000 57 7D+1 0.00000 0.00004 -0.00000 0.00000 0.00000 58 7D-1 0.00000 -0.00000 0.00000 0.00000 0.00000 59 7D+2 0.00000 0.00000 0.00000 0.00006 0.00000 60 7D-2 -0.00000 0.00000 0.00000 0.00000 0.00005 61 4 H 1S 0.00005 0.00000 0.00000 0.00008 0.00007 62 2S 0.00002 0.00000 0.00000 0.00004 0.00003 63 3S 0.00000 0.00000 0.00000 0.00000 0.00000 64 4PX 0.00001 0.00000 0.00000 0.00001 0.00003 65 4PY 0.00000 0.00000 0.00000 0.00002 -0.00000 66 4PZ 0.00000 0.00001 0.00000 0.00000 0.00000 56 57 58 59 60 56 7D 0 0.00016 57 7D+1 0.00000 0.00050 58 7D-1 0.00000 -0.00000 0.00002 59 7D+2 -0.00000 0.00000 0.00000 0.00042 60 7D-2 -0.00000 0.00000 0.00000 0.00000 0.00049 61 4 H 1S 0.00066 0.00000 0.00000 0.00126 0.00077 62 2S 0.00029 0.00000 0.00000 0.00061 0.00036 63 3S 0.00001 0.00000 0.00000 0.00003 0.00002 64 4PX 0.00003 0.00000 0.00000 -0.00003 0.00017 65 4PY 0.00001 0.00000 0.00000 0.00024 0.00011 66 4PZ 0.00000 0.00038 0.00003 0.00000 0.00000 61 62 63 64 65 61 4 H 1S 0.07683 62 2S 0.05893 0.09730 63 3S 0.01096 0.02612 0.01186 64 4PX 0.00000 0.00000 0.00000 0.00344 65 4PY 0.00000 0.00000 0.00000 -0.00000 0.00189 66 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 66 4PZ 0.00180 Gross orbital populations: 1 1 1 H 1S 0.24923 2 2S 0.26311 3 3S 0.10972 4 4PX 0.02061 5 4PY 0.03546 6 4PZ 0.02058 7 2 F 1S 1.07731 8 2S 0.91732 9 2PX 0.42352 10 2PY 0.33657 11 2PZ 0.42624 12 3S 1.08259 13 3PX 0.82476 14 3PY 0.69092 15 3PZ 0.82934 16 4S 0.87116 17 4PX 0.63077 18 4PY 0.45205 19 4PZ 0.63334 20 5S -0.07729 21 5PX 0.08084 22 5PY 0.03283 23 5PZ 0.08861 24 6D 0 0.00014 25 6D+1 0.00000 26 6D-1 0.00007 27 6D+2 0.00038 28 6D-2 0.00010 29 7D 0 0.00122 30 7D+1 0.00002 31 7D-1 0.00101 32 7D+2 0.00341 33 7D-2 0.00129 34 3 F 1S 1.07731 35 2S 0.91733 36 2PX 0.34481 37 2PY 0.41099 38 2PZ 0.43081 39 3S 1.08346 40 3PX 0.70327 41 3PY 0.80355 42 3PZ 0.83684 43 4S 0.86295 44 4PX 0.47712 45 4PY 0.61745 46 4PZ 0.63271 47 5S -0.05119 48 5PX 0.02432 49 5PY 0.06722 50 5PZ 0.07879 51 6D 0 0.00014 52 6D+1 0.00006 53 6D-1 0.00001 54 6D+2 0.00026 55 6D-2 0.00023 56 7D 0 0.00123 57 7D+1 0.00093 58 7D-1 0.00006 59 7D+2 0.00274 60 7D-2 0.00198 61 4 H 1S 0.25144 62 2S 0.26636 63 3S 0.05641 64 4PX 0.03153 65 4PY 0.02107 66 4PZ 0.02058 Condensed to atoms (all electrons): 1 2 3 4 1 H 0.416115 0.284811 0.003990 -0.006208 2 F 0.284811 9.040749 0.001315 0.001635 3 F 0.003990 0.001315 9.053252 0.266830 4 H -0.006208 0.001635 0.266830 0.385140 Mulliken charges: 1 1 H 0.301293 2 F -0.328510 3 F -0.325387 4 H 0.352604 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 F -0.027217 3 F 0.027217 Electronic spatial extent (au): = 158.9481 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5621 Y= -3.0766 Z= 0.0000 Tot= 3.4505 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.5827 YY= -12.4829 ZZ= -11.7617 XY= 3.3126 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6931 YY= -1.2071 ZZ= -0.4860 XY= 3.3126 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.9071 YYY= -11.1541 ZZZ= 0.0000 XYY= -6.1120 XXY= -3.7874 XXZ= 0.0000 XZZ= -0.1597 YZZ= -0.4942 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7.8413 YYYY= -128.4372 ZZZZ= -8.3760 XXXY= 0.9321 XXXZ= 0.0000 YYYX= 7.5462 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -19.0977 XXZZ= -2.9439 YYZZ= -24.3775 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.5129 N-N= 3.024274112415D+01 E-N=-5.409131043000D+02 KE= 2.004393423415D+02 Symmetry A' KE= 1.877533601580D+02 Symmetry A" KE= 1.268598218353D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -24.726409 37.184617 2 O -24.654399 37.184552 3 O -1.255520 3.761216 4 O -1.183019 3.767433 5 O -0.609991 2.767443 6 O -0.539041 2.805836 7 O -0.468423 3.181699 8 O -0.466833 3.246594 9 O -0.400429 3.158991 10 O -0.400122 3.161292 11 V -0.026076 0.928674 12 V 0.083459 1.144621 13 V 0.152184 0.756928 14 V 0.154357 0.778914 15 V 0.204268 0.896033 16 V 0.210521 0.725329 17 V 0.240778 0.762335 18 V 0.287212 0.727962 19 V 0.323680 1.144084 20 V 0.344221 1.298458 21 V 0.384152 1.266269 22 V 0.512001 1.118314 23 V 1.180210 3.199094 24 V 1.182487 3.147988 25 V 1.215791 3.139358 26 V 1.227579 2.877779 27 V 1.241733 3.428970 28 V 1.269966 2.937221 29 V 1.286211 2.647329 30 V 1.339871 2.669343 31 V 1.391992 2.361698 32 V 1.449613 2.414414 33 V 1.602441 4.721641 34 V 1.754535 4.106324 35 V 1.771609 4.334023 36 V 1.914003 3.695830 37 V 1.945764 3.078753 38 V 2.011332 3.073941 39 V 2.011483 3.074604 40 V 2.215039 3.897580 41 V 2.303090 3.623613 42 V 2.320622 3.448977 43 V 2.389879 3.492520 44 V 2.472128 3.516783 45 V 2.500202 3.794814 46 V 2.573277 3.942023 47 V 3.444189 5.321851 48 V 3.544481 5.449302 49 V 6.190938 15.057253 50 V 6.247588 15.077116 51 V 6.261438 15.068415 52 V 6.272588 15.089916 53 V 6.657597 15.354224 54 V 6.791316 15.381027 55 V 8.980138 13.702921 56 V 9.019809 13.740515 57 V 9.049275 13.701549 58 V 9.049327 13.701632 59 V 9.111863 13.839376 60 V 9.154048 13.885265 61 V 9.185999 13.843096 62 V 9.190662 13.848040 63 V 9.506384 14.224555 64 V 9.598462 14.244126 65 V 66.678692 163.940868 66 V 66.764929 163.926390 Total kinetic energy from orbitals= 2.004393423415D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: H2F2 HF dimer Cs Storage needed: 13452 in NPA, 17665 in NBO (********** available) GSVD: LWork= -1468 too small for GESVD, short by 12648 words or 12648 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 0.43401 0.13407 2 H 1 S Ryd( 3S) 0.00092 1.89882 3 H 1 S Ryd( 2S) 0.00004 0.68531 4 H 1 px Ryd( 2p) 0.00153 1.65290 5 H 1 py Ryd( 2p) 0.00058 2.69020 6 H 1 pz Ryd( 2p) 0.00144 1.60313 7 F 2 S Cor( 1S) 1.99994 -24.39575 8 F 2 S Val( 2S) 1.90368 -1.31020 9 F 2 S Ryd( 4S) 0.00028 2.02651 10 F 2 S Ryd( 3S) 0.00005 0.42114 11 F 2 S Ryd( 5S) 0.00000 66.45041 12 F 2 px Val( 2p) 1.98890 -0.39795 13 F 2 px Ryd( 3p) 0.00020 0.57810 14 F 2 px Ryd( 4p) 0.00003 1.35263 15 F 2 px Ryd( 5p) 0.00001 5.86231 16 F 2 py Val( 2p) 1.67875 -0.39230 17 F 2 py Ryd( 3p) 0.00093 0.71619 18 F 2 py Ryd( 4p) 0.00007 1.56936 19 F 2 py Ryd( 5p) 0.00002 6.09896 20 F 2 pz Val( 2p) 1.99703 -0.39787 21 F 2 pz Ryd( 3p) 0.00017 0.57764 22 F 2 pz Ryd( 4p) 0.00000 1.34573 23 F 2 pz Ryd( 5p) 0.00000 5.85523 24 F 2 dxy Ryd( 3d) 0.00131 2.25469 25 F 2 dxy Ryd( 4d) 0.00000 9.15812 26 F 2 dxz Ryd( 3d) 0.00002 2.02686 27 F 2 dxz Ryd( 4d) 0.00000 9.04032 28 F 2 dyz Ryd( 3d) 0.00118 2.20419 29 F 2 dyz Ryd( 4d) 0.00000 9.14207 30 F 2 dx2y2 Ryd( 3d) 0.00204 2.67292 31 F 2 dx2y2 Ryd( 4d) 0.00000 9.28903 32 F 2 dz2 Ryd( 3d) 0.00071 2.25363 33 F 2 dz2 Ryd( 4d) 0.00000 9.12575 34 F 3 S Cor( 1S) 1.99993 -24.48350 35 F 3 S Val( 2S) 1.90769 -1.37104 36 F 3 S Ryd( 3S) 0.00070 0.95464 37 F 3 S Ryd( 4S) 0.00025 1.33001 38 F 3 S Ryd( 5S) 0.00000 66.39373 39 F 3 px Val( 2p) 1.70493 -0.45947 40 F 3 px Ryd( 3p) 0.00093 0.75772 41 F 3 px Ryd( 4p) 0.00014 0.92401 42 F 3 px Ryd( 5p) 0.00002 6.38712 43 F 3 py Val( 2p) 1.93958 -0.46881 44 F 3 py Ryd( 3p) 0.00055 0.81203 45 F 3 py Ryd( 4p) 0.00006 0.88169 46 F 3 py Ryd( 5p) 0.00000 6.25335 47 F 3 pz Val( 2p) 1.99746 -0.46594 48 F 3 pz Ryd( 3p) 0.00015 0.70535 49 F 3 pz Ryd( 4p) 0.00007 0.77169 50 F 3 pz Ryd( 5p) 0.00000 6.13646 51 F 3 dxy Ryd( 3d) 0.00157 2.36913 52 F 3 dxy Ryd( 4d) 0.00000 9.14148 53 F 3 dxz Ryd( 3d) 0.00109 2.11680 54 F 3 dxz Ryd( 4d) 0.00000 9.05921 55 F 3 dyz Ryd( 3d) 0.00007 1.98093 56 F 3 dyz Ryd( 4d) 0.00000 8.98142 57 F 3 dx2y2 Ryd( 3d) 0.00168 2.47329 58 F 3 dx2y2 Ryd( 4d) 0.00000 9.19664 59 F 3 dz2 Ryd( 3d) 0.00071 2.21484 60 F 3 dz2 Ryd( 4d) 0.00000 9.07287 61 H 4 S Val( 1S) 0.42480 0.08521 62 H 4 S Ryd( 3S) 0.00058 1.55543 63 H 4 S Ryd( 2S) 0.00014 0.67052 64 H 4 px Ryd( 2p) 0.00056 2.44102 65 H 4 py Ryd( 2p) 0.00112 1.69905 66 H 4 pz Ryd( 2p) 0.00132 1.52813 WARNING: Population inversion found on atom H 1 Population inversion found on atom F 2 Population inversion found on atom H 4 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 0.56148 0.00000 0.43401 0.00451 0.43852 F 2 -0.57534 1.99994 7.56836 0.00703 9.57534 F 3 -0.55761 1.99993 7.54966 0.00802 9.55761 H 4 0.57147 0.00000 0.42480 0.00372 0.42853 ======================================================================= * Total * 0.00000 3.99988 15.97685 0.02328 20.00000 Natural Population -------------------------------------------------------- Core 3.99988 ( 99.9969% of 4) Valence 15.97685 ( 99.8553% of 16) Natural Minimal Basis 19.97672 ( 99.8836% of 20) Natural Rydberg Basis 0.02328 ( 0.1164% of 20) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 0.43) F 2 [core]2S( 1.90)2p( 5.66)3d( 0.01) F 3 [core]2S( 1.91)2p( 5.64)3d( 0.01) H 4 1S( 0.42) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 19.97691 0.02309 2 2 0 6 0 0 0.02 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99988 ( 99.997% of 4) Valence Lewis 15.97703 ( 99.856% of 16) ================== ============================ Total Lewis 19.97691 ( 99.885% of 20) ----------------------------------------------------- Valence non-Lewis 0.01476 ( 0.074% of 20) Rydberg non-Lewis 0.00833 ( 0.042% of 20) ================== ============================ Total non-Lewis 0.02309 ( 0.115% of 20) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99949) BD ( 1) H 1 - F 2 ( 21.15%) 0.4599* H 1 s( 99.88%)p 0.00( 0.12%) -0.9994 -0.0031 -0.0004 0.0046 -0.0349 0.0000 ( 78.85%) 0.8879* F 2 s( 22.64%)p 3.41( 77.18%)d 0.01( 0.17%) -0.0000 -0.4757 -0.0118 -0.0006 0.0000 -0.1356 0.0031 -0.0004 0.0004 0.8677 -0.0235 -0.0016 -0.0007 0.0000 0.0000 0.0000 0.0000 0.0106 0.0003 0.0000 0.0000 0.0000 0.0000 0.0345 0.0009 0.0209 0.0006 2. (1.99947) BD ( 1) F 3 - H 4 ( 78.74%) 0.8874* F 3 s( 20.88%)p 3.78( 78.95%)d 0.01( 0.18%) 0.0000 -0.4567 0.0134 -0.0082 -0.0000 0.8259 -0.0213 0.0005 -0.0012 0.3268 -0.0069 0.0002 -0.0004 0.0000 0.0000 0.0000 0.0000 -0.0227 -0.0008 0.0000 0.0000 0.0000 0.0000 -0.0285 -0.0004 0.0207 0.0006 ( 21.26%) 0.4611* H 4 s( 99.90%)p 0.00( 0.10%) -0.9995 -0.0000 0.0002 -0.0286 -0.0139 0.0000 3. (1.99994) CR ( 1) F 2 s(100.00%) 1.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.99993) CR ( 1) F 3 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 5. (1.99917) LP ( 1) F 2 s( 77.34%)p 0.29( 22.65%)d 0.00( 0.00%) -0.0000 0.8794 -0.0050 -0.0002 0.0000 -0.0794 0.0002 -0.0009 -0.0002 0.4692 -0.0044 0.0053 0.0019 0.0000 0.0000 0.0000 0.0000 0.0019 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0058 -0.0000 0.0034 -0.0000 6. (1.99840) LP ( 2) F 2 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0091 -0.0009 -0.0000 0.0000 0.0000 0.0034 -0.0001 -0.0243 0.0007 0.0000 0.0000 0.0000 0.0000 7. (1.99811) LP ( 3) F 2 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.06%) -0.0000 0.0053 0.0012 -0.0032 0.0000 0.9872 0.0092 -0.0006 -0.0002 0.1572 0.0023 -0.0004 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0237 0.0008 0.0000 0.0000 0.0000 0.0000 0.0071 -0.0001 0.0002 0.0000 8. (1.99910) LP ( 1) F 3 s( 62.65%)p 0.60( 37.33%)d 0.00( 0.02%) -0.0000 0.7915 0.0001 -0.0057 0.0000 0.5458 -0.0034 0.0047 0.0023 -0.2745 -0.0068 -0.0004 0.0009 0.0000 0.0000 0.0000 0.0000 0.0076 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.0111 0.0002 0.0024 0.0002 9. (1.99867) LP ( 2) F 3 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0049 -0.0014 -0.0000 0.0000 0.0000 -0.0233 0.0007 -0.0058 0.0001 0.0000 0.0000 0.0000 0.0000 10. (1.98462) LP ( 3) F 3 s( 16.48%)p 5.06( 83.48%)d 0.00( 0.04%) 0.0001 0.4058 0.0117 0.0039 -0.0000 -0.1335 -0.0028 0.0038 0.0012 0.9038 0.0115 -0.0012 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0178 0.0004 0.0000 0.0000 0.0000 0.0000 0.0073 0.0004 -0.0022 0.0004 11. (0.00158) RY*( 1) H 1 s( 1.63%)p60.46( 98.37%) -0.0014 0.0046 0.1275 0.9778 0.1665 0.0000 12. (0.00144) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 13. (0.00092) RY*( 3) H 1 s( 99.99%)p 0.00( 0.01%) -0.0035 0.9999 -0.0004 -0.0063 0.0096 0.0000 14. (0.00007) RY*( 4) H 1 s( 2.27%)p43.01( 97.73%) 15. (0.00001) RY*( 5) H 1 s( 96.24%)p 0.04( 3.76%) 16. (0.00007) RY*( 1) F 2 s( 6.87%)p13.14( 90.31%)d 0.41( 2.82%) 17. (0.00004) RY*( 2) F 2 s( 62.88%)p 0.46( 29.06%)d 0.13( 8.06%) 18. (0.00000) RY*( 3) F 2 s( 99.99%)p 0.00( 0.01%)d 0.00( 0.00%) 19. (0.00000) RY*( 4) F 2 s( 5.43%)p17.37( 94.40%)d 0.03( 0.17%) 20. (0.00000) RY*( 5) F 2 s( 92.08%)p 0.08( 7.78%)d 0.00( 0.13%) 21. (0.00000) RY*( 6) F 2 s( 0.37%)p99.99( 99.63%)d 0.01( 0.00%) 22. (0.00000) RY*( 7) F 2 s( 10.96%)p 8.12( 89.04%)d 0.00( 0.00%) 23. (0.00000) RY*( 8) F 2 s( 8.94%)p10.19( 91.05%)d 0.00( 0.01%) 24. (0.00000) RY*( 9) F 2 s( 5.42%)p17.42( 94.45%)d 0.02( 0.13%) 25. (0.00000) RY*(10) F 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 26. (0.00000) RY*(11) F 2 s( 0.00%)p 1.00(100.00%) 27. (0.00000) RY*(12) F 2 s( 0.00%)p 1.00(100.00%) 28. (0.00000) RY*(13) F 2 s( 3.14%)p 0.49( 1.54%)d30.35( 95.32%) 29. (0.00000) RY*(14) F 2 s( 0.21%)p 0.50( 0.10%)d99.99( 99.69%) 30. (0.00000) RY*(15) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 31. (0.00000) RY*(16) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 32. (0.00000) RY*(17) F 2 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%) 33. (0.00000) RY*(18) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 34. (0.00000) RY*(19) F 2 s( 3.01%)p 0.73( 2.21%)d31.50( 94.79%) 35. (0.00000) RY*(20) F 2 s( 0.01%)p 0.46( 0.01%)d99.99( 99.98%) 36. (0.00000) RY*(21) F 2 s( 0.67%)p 0.95( 0.63%)d99.99( 98.70%) 37. (0.00000) RY*(22) F 2 s( 0.02%)p 0.34( 0.01%)d99.99( 99.97%) 38. (0.00043) RY*( 1) F 3 s( 44.70%)p 0.91( 40.59%)d 0.33( 14.71%) 0.0000 0.0002 0.5730 0.3444 0.0006 -0.0038 -0.0711 -0.0710 0.0003 -0.0139 0.5368 -0.3212 0.0655 0.0000 0.0000 0.0000 0.0000 0.0288 0.0050 0.0000 0.0000 0.0000 0.0000 -0.3343 0.0550 -0.1762 0.0206 39. (0.00028) RY*( 2) F 3 s( 1.70%)p54.33( 92.42%)d 3.45( 5.87%) 0.0000 0.0095 0.1296 0.0092 0.0057 -0.0173 -0.7840 -0.4888 0.0856 -0.0121 -0.0651 0.2410 -0.0242 -0.0000 -0.0000 -0.0000 -0.0000 -0.1945 0.0413 -0.0000 -0.0000 -0.0000 -0.0000 0.0876 -0.0142 0.1037 -0.0241 40. (0.00017) RY*( 3) F 3 s( 0.00%)p 1.00( 96.08%)d 0.04( 3.92%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0012 0.7681 0.6048 -0.0714 0.0000 0.0000 0.0265 -0.0029 0.1927 -0.0364 0.0000 0.0000 0.0000 0.0000 41. (0.00000) RY*( 4) F 3 s( 99.63%)p 0.00( 0.35%)d 0.00( 0.02%) 42. (0.00000) RY*( 5) F 3 s( 0.25%)p99.99( 99.74%)d 0.03( 0.01%) 43. (0.00000) RY*( 6) F 3 s( 0.07%)p99.99( 99.89%)d 0.55( 0.04%) 44. (0.00000) RY*( 7) F 3 s( 40.23%)p 1.49( 59.76%)d 0.00( 0.01%) 45. (0.00000) RY*( 8) F 3 s( 6.72%)p13.87( 93.26%)d 0.00( 0.02%) 46. (0.00000) RY*( 9) F 3 s( 0.23%)p99.99( 99.77%)d 0.00( 0.00%) 47. (0.00000) RY*(10) F 3 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 48. (0.00000) RY*(11) F 3 s( 0.00%)p 1.00(100.00%) 49. (0.00000) RY*(12) F 3 s( 0.00%)p 1.00(100.00%) 50. (0.00000) RY*(13) F 3 s( 0.02%)p99.99( 4.17%)d99.99( 95.81%) 51. (0.00000) RY*(14) F 3 s( 0.01%)p 1.00( 0.16%)d99.99( 99.83%) 52. (0.00000) RY*(15) F 3 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 53. (0.00000) RY*(16) F 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 54. (0.00000) RY*(17) F 3 s( 0.00%)p 1.00( 3.73%)d25.84( 96.27%) 55. (0.00000) RY*(18) F 3 s( 0.00%)p 1.00( 0.13%)d99.99( 99.87%) 56. (0.00000) RY*(19) F 3 s( 5.21%)p 1.41( 7.35%)d16.77( 87.44%) 57. (0.00000) RY*(20) F 3 s( 0.12%)p 1.39( 0.17%)d99.99( 99.71%) 58. (0.00000) RY*(21) F 3 s( 1.08%)p 2.35( 2.54%)d89.29( 96.38%) 59. (0.00000) RY*(22) F 3 s( 0.01%)p 5.72( 0.07%)d99.99( 99.91%) 60. (0.00132) RY*( 1) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 61. (0.00128) RY*( 2) H 4 s( 6.89%)p13.51( 93.11%) -0.0008 0.2230 0.1386 -0.3985 0.8788 0.0000 62. (0.00057) RY*( 3) H 4 s( 92.31%)p 0.08( 7.69%) 0.0059 0.9577 -0.0760 -0.0777 -0.2662 0.0000 63. (0.00012) RY*( 4) H 4 s( 94.70%)p 0.06( 5.30%) 0.0061 0.0118 0.9730 -0.1059 -0.2045 0.0000 64. (0.00001) RY*( 5) H 4 s( 6.20%)p15.12( 93.80%) 65. (0.01459) BD*( 1) H 1 - F 2 ( 78.85%) 0.8879* H 1 s( 99.88%)p 0.00( 0.12%) -0.9994 -0.0031 -0.0004 0.0046 -0.0349 0.0000 ( 21.15%) -0.4599* F 2 s( 22.64%)p 3.41( 77.18%)d 0.01( 0.17%) -0.0000 -0.4757 -0.0118 -0.0006 0.0000 -0.1356 0.0031 -0.0004 0.0004 0.8677 -0.0235 -0.0016 -0.0007 0.0000 0.0000 0.0000 0.0000 0.0106 0.0003 0.0000 0.0000 0.0000 0.0000 0.0345 0.0009 0.0209 0.0006 66. (0.00017) BD*( 1) F 3 - H 4 ( 21.26%) 0.4611* F 3 s( 20.88%)p 3.78( 78.95%)d 0.01( 0.18%) -0.0000 0.4567 -0.0134 0.0082 0.0000 -0.8259 0.0213 -0.0005 0.0012 -0.3268 0.0069 -0.0002 0.0004 -0.0000 -0.0000 -0.0000 -0.0000 0.0227 0.0008 -0.0000 -0.0000 -0.0000 -0.0000 0.0285 0.0004 -0.0207 -0.0006 ( 78.74%) -0.8874* H 4 s( 99.90%)p 0.00( 0.10%) 0.9995 0.0000 -0.0002 0.0286 0.0139 -0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 6. LP ( 2) F 2 -- -- 0.0 0.0 -- -- -- -- 7. LP ( 3) F 2 -- -- 90.0 9.1 -- -- -- -- 8. LP ( 1) F 3 -- -- 90.0 332.9 -- -- -- -- 9. LP ( 2) F 3 -- -- 0.0 0.0 -- -- -- -- 10. LP ( 3) F 3 -- -- 90.0 98.2 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol (Intermolecular threshold: 0.05 kcal/mol) E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 3. CR ( 1) F 2 / 13. RY*( 3) H 1 1.26 26.29 0.162 5. LP ( 1) F 2 / 13. RY*( 3) H 1 1.82 3.00 0.066 6. LP ( 2) F 2 / 12. RY*( 2) H 1 1.74 2.00 0.053 7. LP ( 3) F 2 / 11. RY*( 1) H 1 1.77 2.00 0.053 from unit 1 to unit 2 1. BD ( 1) H 1 - F 2 / 38. RY*( 1) F 3 0.36 2.14 0.025 1. BD ( 1) H 1 - F 2 / 39. RY*( 2) F 3 0.06 1.37 0.008 from unit 2 to unit 1 8. LP ( 1) F 3 / 13. RY*( 3) H 1 0.06 2.92 0.012 8. LP ( 1) F 3 / 65. BD*( 1) H 1 - F 2 0.20 1.45 0.015 10. LP ( 3) F 3 / 20. RY*( 5) F 2 0.05 2.54 0.010 10. LP ( 3) F 3 / 22. RY*( 7) F 2 0.07 1.23 0.008 10. LP ( 3) F 3 / 23. RY*( 8) F 2 0.07 2.06 0.011 10. LP ( 3) F 3 / 65. BD*( 1) H 1 - F 2 7.53 1.04 0.079 within unit 2 4. CR ( 1) F 3 / 62. RY*( 3) H 4 0.78 26.14 0.128 8. LP ( 1) F 3 / 61. RY*( 2) H 4 0.58 2.51 0.034 8. LP ( 1) F 3 / 62. RY*( 3) H 4 0.83 2.68 0.042 9. LP ( 2) F 3 / 60. RY*( 1) H 4 1.65 2.00 0.051 10. LP ( 3) F 3 / 61. RY*( 2) H 4 0.83 2.11 0.038 10. LP ( 3) F 3 / 62. RY*( 3) H 4 0.60 2.28 0.033 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (HF) 1. BD ( 1) H 1 - F 2 1.99949 -0.87378 38(r),39(r) 3. CR ( 1) F 2 1.99994 -24.39593 13(v) 5. LP ( 1) F 2 1.99917 -1.09895 13(v) 6. LP ( 2) F 2 1.99840 -0.39888 12(v) 7. LP ( 3) F 2 1.99811 -0.39917 11(v) 11. RY*( 1) H 1 0.00158 1.60034 12. RY*( 2) H 1 0.00144 1.60313 13. RY*( 3) H 1 0.00092 1.89793 14. RY*( 4) H 1 0.00007 2.61134 15. RY*( 5) H 1 0.00001 0.80587 16. RY*( 1) F 2 0.00007 0.86747 17. RY*( 2) F 2 0.00004 0.93595 18. RY*( 3) F 2 0.00000 66.44973 19. RY*( 4) F 2 0.00000 1.32635 20. RY*( 5) F 2 0.00000 1.91221 21. RY*( 6) F 2 0.00000 6.08687 22. RY*( 7) F 2 0.00000 0.60698 23. RY*( 8) F 2 0.00000 1.43912 24. RY*( 9) F 2 0.00000 5.64274 25. RY*( 10) F 2 0.00000 0.57765 26. RY*( 11) F 2 0.00000 1.34574 27. RY*( 12) F 2 0.00000 5.85523 28. RY*( 13) F 2 0.00000 2.21461 29. RY*( 14) F 2 0.00000 9.14390 30. RY*( 15) F 2 0.00000 2.02688 31. RY*( 16) F 2 0.00000 9.04032 32. RY*( 17) F 2 0.00000 2.20518 33. RY*( 18) F 2 0.00000 9.14205 34. RY*( 19) F 2 0.00000 2.55478 35. RY*( 20) F 2 0.00000 9.30039 36. RY*( 21) F 2 0.00000 2.21176 37. RY*( 22) F 2 0.00000 9.13258 65. BD*( 1) H 1 - F 2 0.01459 0.42178 ------------------------------- Total Lewis 9.99511 ( 99.8129%) Valence non-Lewis 0.01459 ( 0.1457%) Rydberg non-Lewis 0.00415 ( 0.0415%) ------------------------------- Total unit 1 10.01386 (100.0000%) Charge unit 1 -0.01386 Molecular unit 2 (HF) 2. BD ( 1) F 3 - H 4 1.99947 -0.92336 4. CR ( 1) F 3 1.99993 -24.48343 62(v) 8. LP ( 1) F 3 1.99910 -1.02386 62(v),61(v),65(r),13(r) 9. LP ( 2) F 3 1.99867 -0.46690 60(v) 10. LP ( 3) F 3 1.98462 -0.62317 65(r),61(v),62(v),23(r) 22(r),20(r) 38. RY*( 1) F 3 0.00043 1.26582 39. RY*( 2) F 3 0.00028 0.49916 40. RY*( 3) F 3 0.00017 0.27192 41. RY*( 4) F 3 0.00000 1.90122 42. RY*( 5) F 3 0.00000 1.25603 43. RY*( 6) F 3 0.00000 6.43213 44. RY*( 7) F 3 0.00000 0.57109 45. RY*( 8) F 3 0.00000 0.59278 46. RY*( 9) F 3 0.00000 6.18497 47. RY*( 10) F 3 0.00000 66.39262 48. RY*( 11) F 3 0.00000 1.22616 49. RY*( 12) F 3 0.00000 6.18671 50. RY*( 13) F 3 0.00000 2.29871 51. RY*( 14) F 3 0.00000 9.13611 52. RY*( 15) F 3 0.00000 2.11835 53. RY*( 16) F 3 0.00000 9.05927 54. RY*( 17) F 3 0.00000 1.91704 55. RY*( 18) F 3 0.00000 8.97335 56. RY*( 19) F 3 0.00000 2.24140 57. RY*( 20) F 3 0.00000 9.14597 58. RY*( 21) F 3 0.00000 2.17280 59. RY*( 22) F 3 0.00000 9.06713 60. RY*( 1) H 4 0.00132 1.52813 61. RY*( 2) H 4 0.00128 1.49095 62. RY*( 3) H 4 0.00057 1.65404 63. RY*( 4) H 4 0.00012 0.72738 64. RY*( 5) H 4 0.00001 2.48497 66. BD*( 1) F 3 - H 4 0.00017 0.36951 ------------------------------- Total Lewis 9.98179 ( 99.9565%) Valence non-Lewis 0.00017 ( 0.0017%) Rydberg non-Lewis 0.00418 ( 0.0418%) ------------------------------- Total unit 2 9.98614 (100.0000%) Charge unit 2 0.01386 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\SP\RB3LYP\6-311+G(2d,p)\F2H2\ESSELMAN\13-Jun-2026 \0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\H2F2 HF dime r Cs\\0,1\H\F,1,0.931340283\F,1,1.820943202,2,166.8972027\H,3,0.927459 254,1,115.9416031,2,0.,0\\Version=ES64L-G16RevC.01\State=1-A'\HF=-200. 9742044\RMSD=3.171e-09\Dipole=0.7901741,0.,-1.103869\Quadrupole=1.9443 257,-0.3613126,-1.5830131,0.,-2.0291661,0.\PG=CS [SG(F2H2)]\\@ The archive entry for this job was punched. ... SUBJECTS WHICH DISCLOSE THEIR FULL POWER, MEANING AND BEAUTY AS SOON AS THEY ARE PRESENTED TO THE MIND HAVE VERY LITTLE OF THOSE QUALITIES TO DISCLOSE. -- CHARLES DUTTON (1882) Job cpu time: 0 days 0 hours 1 minutes 7.9 seconds. Elapsed time: 0 days 0 hours 0 minutes 4.6 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Sat Jun 13 08:14:11 2026.