Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/485863/Gau-17077.inp" -scrdir="/scratch/webmo-13362/485863/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 17078. 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-2020 ****************************************** ----------------------------------------------------------------- #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ----------------------------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=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; --- F3P --- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 P F 1 B1 F 1 B2 2 A1 F 1 B3 2 A2 3 D1 0 Variables: B1 1.59582 B2 1.59582 B3 1.59582 A1 97.65502 A2 97.65502 D1 98.84021 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 1.595815 3 9 0 1.581594 0.000000 -0.212576 4 9 0 -0.243058 -1.562806 -0.212576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 P 0.000000 2 F 1.595815 0.000000 3 F 1.595816 2.402440 0.000000 4 F 1.595816 2.402440 2.402440 0.000000 Stoichiometry F3P Framework group C3V[C3(P),3SGV(F)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.000000 0.000000 0.507296 2 9 0 0.000000 1.387049 -0.281831 3 9 0 -1.201220 -0.693525 -0.281831 4 9 0 1.201220 -0.693525 -0.281831 --------------------------------------------------------------------- Rotational constants (GHZ): 7.5067320 7.5067320 4.6088771 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1941330000D+05 0.1851598923D-02 0.2909420000D+04 0.1420619174D-01 0.6613640000D+03 0.6999945928D-01 0.1857590000D+03 0.2400788603D+00 0.5919430000D+02 0.4847617180D+00 0.2003100000D+02 0.3351998050D+00 SP 6 1.00 0.000000000000 0.3394780000D+03 -0.2782170105D-02 0.4564616191D-02 0.8101010000D+02 -0.3604990135D-01 0.3369357188D-01 0.2587800000D+02 -0.1166310044D+00 0.1397548834D+00 0.9452210000D+01 0.9683280364D-01 0.3393617168D+00 0.3665660000D+01 0.6144180231D+00 0.4509206237D+00 0.1467460000D+01 0.4037980152D+00 0.2385858009D+00 SP 3 1.00 0.000000000000 0.2156230000D+01 -0.2529241139D+00 -0.1776531273D-01 0.7489970000D+00 0.3285184468D-01 0.2740581964D+00 0.2831450000D+00 0.1081254762D+01 0.7854215630D+00 SP 1 1.00 0.000000000000 0.9983170000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.5500000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.7001713090D+04 0.1819616901D-02 0.1051366090D+04 0.1391607961D-01 0.2392856900D+03 0.6840532453D-01 0.6739744530D+02 0.2331857601D+00 0.2151995730D+02 0.4712674392D+00 0.7403101300D+01 0.3566185462D+00 SP 3 1.00 0.000000000000 0.2084795280D+02 -0.1085069751D+00 0.7162872424D-01 0.4808308340D+01 -0.1464516581D+00 0.3459121027D+00 0.1344069860D+01 0.1128688581D+01 0.7224699564D+00 SP 1 1.00 0.000000000000 0.3581513930D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.7001713090D+04 0.1819616901D-02 0.1051366090D+04 0.1391607961D-01 0.2392856900D+03 0.6840532453D-01 0.6739744530D+02 0.2331857601D+00 0.2151995730D+02 0.4712674392D+00 0.7403101300D+01 0.3566185462D+00 SP 3 1.00 0.000000000000 0.2084795280D+02 -0.1085069751D+00 0.7162872424D-01 0.4808308340D+01 -0.1464516581D+00 0.3459121027D+00 0.1344069860D+01 0.1128688581D+01 0.7224699564D+00 SP 1 1.00 0.000000000000 0.3581513930D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.7001713090D+04 0.1819616901D-02 0.1051366090D+04 0.1391607961D-01 0.2392856900D+03 0.6840532453D-01 0.6739744530D+02 0.2331857601D+00 0.2151995730D+02 0.4712674392D+00 0.7403101300D+01 0.3566185462D+00 SP 3 1.00 0.000000000000 0.2084795280D+02 -0.1085069751D+00 0.7162872424D-01 0.4808308340D+01 -0.1464516581D+00 0.3459121027D+00 0.1344069860D+01 0.1128688581D+01 0.7224699564D+00 SP 1 1.00 0.000000000000 0.3581513930D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 24 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 24 symmetry adapted basis functions of A" symmetry. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 187.8239991160 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 64 RedAO= T EigKep= 4.67D-03 NBF= 40 24 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 40 24 ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) Virtual (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=3258877. 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) = -640.956439534 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0052 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) Virtual (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -77.25734 -24.72952 -24.72952 -24.72952 -6.70620 Alpha occ. eigenvalues -- -4.86998 -4.86998 -4.86298 -1.26159 -1.21266 Alpha occ. eigenvalues -- -1.21266 -0.66536 -0.54691 -0.54691 -0.51189 Alpha occ. eigenvalues -- -0.47078 -0.47078 -0.43557 -0.43557 -0.42181 Alpha occ. eigenvalues -- -0.32259 Alpha virt. eigenvalues -- -0.00404 -0.00404 0.10786 0.22809 0.29766 Alpha virt. eigenvalues -- 0.30878 0.30878 0.59159 0.59159 0.61599 Alpha virt. eigenvalues -- 0.86262 0.86262 1.13455 1.13455 1.14709 Alpha virt. eigenvalues -- 1.18329 1.18329 1.27063 1.28362 1.34944 Alpha virt. eigenvalues -- 1.34944 1.48885 1.48885 1.76992 1.77326 Alpha virt. eigenvalues -- 1.79905 1.79905 1.81433 1.81433 1.87126 Alpha virt. eigenvalues -- 1.87920 1.88103 1.88103 2.06587 2.06587 Alpha virt. eigenvalues -- 2.11526 2.61494 2.85386 2.85386 3.51319 Alpha virt. eigenvalues -- 3.86460 3.86460 4.53863 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (E)--O (E)--O (A1)--O Eigenvalues -- -77.25734 -24.72952 -24.72952 -24.72952 -6.70620 1 1 P 1S 0.99627 0.00002 0.00000 0.00000 -0.27427 2 2S 0.01419 -0.00005 -0.00000 0.00000 1.02369 3 2PX 0.00000 0.00000 0.00000 0.00016 0.00000 4 2PY -0.00000 0.00000 -0.00016 0.00000 -0.00000 5 2PZ -0.00017 0.00010 0.00000 0.00000 -0.01748 6 3S -0.02660 -0.00007 -0.00000 0.00000 0.07115 7 3PX 0.00000 0.00000 0.00000 -0.00076 0.00000 8 3PY 0.00000 -0.00000 0.00076 0.00000 0.00000 9 3PZ 0.00028 -0.00040 -0.00000 0.00000 -0.00360 10 4S 0.00287 -0.00220 -0.00000 0.00000 -0.00990 11 4PX 0.00000 0.00000 0.00000 0.00068 0.00000 12 4PY -0.00000 0.00000 -0.00068 0.00000 0.00000 13 4PZ 0.00032 0.00113 0.00000 0.00000 -0.00079 14 5XX 0.00938 0.00046 -0.00034 0.00000 -0.01649 15 5YY 0.00938 0.00046 0.00034 0.00000 -0.01649 16 5ZZ 0.00938 0.00037 0.00000 0.00000 -0.01728 17 5XY 0.00000 0.00000 0.00000 0.00039 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00050 0.00000 19 5YZ -0.00000 0.00000 -0.00050 0.00000 -0.00000 20 2 F 1S -0.00002 0.57323 0.81078 0.00000 0.00006 21 2S -0.00013 0.01095 0.01604 0.00000 0.00117 22 2PX 0.00000 0.00000 0.00000 -0.00002 0.00000 23 2PY 0.00010 -0.00033 -0.00045 0.00000 -0.00050 24 2PZ -0.00004 0.00019 0.00026 0.00000 0.00024 25 3S 0.00077 0.01021 0.01220 0.00000 -0.00447 26 3PX 0.00000 0.00000 0.00000 0.00006 0.00000 27 3PY -0.00034 0.00007 0.00035 0.00000 0.00227 28 3PZ 0.00011 -0.00013 -0.00023 0.00000 -0.00095 29 4XX -0.00004 -0.00493 -0.00651 0.00000 0.00063 30 4YY -0.00021 -0.00512 -0.00674 0.00000 0.00071 31 4ZZ -0.00011 -0.00493 -0.00664 0.00000 0.00079 32 4XY 0.00000 0.00000 0.00000 -0.00013 0.00000 33 4XZ 0.00000 0.00000 0.00000 -0.00002 0.00000 34 4YZ 0.00014 0.00008 0.00019 0.00000 -0.00019 35 3 F 1S -0.00002 0.57323 -0.40539 0.70216 0.00006 36 2S -0.00013 0.01095 -0.00802 0.01389 0.00117 37 2PX -0.00009 0.00029 -0.00020 0.00033 0.00043 38 2PY -0.00005 0.00017 -0.00010 0.00020 0.00025 39 2PZ -0.00004 0.00019 -0.00013 0.00022 0.00024 40 3S 0.00077 0.01021 -0.00610 0.01056 -0.00447 41 3PX 0.00029 -0.00006 0.00018 -0.00025 -0.00196 42 3PY 0.00017 -0.00004 0.00004 -0.00018 -0.00113 43 3PZ 0.00011 -0.00013 0.00011 -0.00020 -0.00095 44 4XX -0.00017 -0.00507 0.00343 -0.00574 0.00069 45 4YY -0.00008 -0.00498 0.00320 -0.00574 0.00065 46 4ZZ -0.00011 -0.00493 0.00332 -0.00575 0.00079 47 4XY -0.00009 -0.00009 -0.00000 -0.00013 0.00004 48 4XZ -0.00012 -0.00007 0.00008 -0.00015 0.00017 49 4YZ -0.00007 -0.00004 0.00006 -0.00008 0.00010 50 4 F 1S -0.00002 0.57323 -0.40539 -0.70216 0.00006 51 2S -0.00013 0.01095 -0.00802 -0.01389 0.00117 52 2PX 0.00009 -0.00029 0.00020 0.00033 -0.00043 53 2PY -0.00005 0.00017 -0.00010 -0.00020 0.00025 54 2PZ -0.00004 0.00019 -0.00013 -0.00022 0.00024 55 3S 0.00077 0.01021 -0.00610 -0.01056 -0.00447 56 3PX -0.00029 0.00006 -0.00018 -0.00025 0.00196 57 3PY 0.00017 -0.00004 0.00004 0.00018 -0.00113 58 3PZ 0.00011 -0.00013 0.00011 0.00020 -0.00095 59 4XX -0.00017 -0.00507 0.00343 0.00574 0.00069 60 4YY -0.00008 -0.00498 0.00320 0.00574 0.00065 61 4ZZ -0.00011 -0.00493 0.00332 0.00575 0.00079 62 4XY 0.00009 0.00009 0.00000 -0.00013 -0.00004 63 4XZ 0.00012 0.00007 -0.00008 -0.00015 -0.00017 64 4YZ -0.00007 -0.00004 0.00006 0.00008 0.00010 6 7 8 9 10 (E)--O (E)--O (A1)--O (A1)--O (E)--O Eigenvalues -- -4.86998 -4.86998 -4.86298 -1.26159 -1.21266 1 1 P 1S -0.00000 0.00000 -0.00509 0.02492 0.00000 2 2S 0.00000 0.00000 0.01957 -0.11400 0.00000 3 2PX 0.00000 0.99185 0.00000 0.00000 0.06012 4 2PY 0.99185 0.00000 -0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.99220 0.04530 0.00000 6 3S -0.00000 0.00000 -0.00274 0.20118 0.00000 7 3PX 0.00000 0.03000 0.00000 0.00000 -0.10217 8 3PY 0.03000 0.00000 -0.00000 -0.00000 0.00000 9 3PZ 0.00000 0.00000 0.02744 -0.07292 0.00000 10 4S -0.00000 0.00000 -0.00439 0.00697 0.00000 11 4PX 0.00000 -0.00604 0.00000 0.00000 0.00410 12 4PY -0.00604 0.00000 0.00000 0.00000 0.00000 13 4PZ -0.00000 0.00000 -0.00444 0.00675 0.00000 14 5XX -0.00139 0.00000 0.00150 -0.00448 0.00000 15 5YY 0.00139 0.00000 0.00150 -0.00448 0.00000 16 5ZZ -0.00000 0.00000 -0.00149 -0.01185 0.00000 17 5XY 0.00000 -0.00160 0.00000 0.00000 0.02862 18 5XZ 0.00000 -0.00383 0.00000 0.00000 0.03574 19 5YZ -0.00383 0.00000 0.00000 0.00000 0.00000 20 2 F 1S -0.00026 0.00000 -0.00007 -0.12397 0.00000 21 2S 0.00140 0.00000 -0.00180 0.27835 0.00000 22 2PX 0.00000 0.00019 0.00000 0.00000 -0.00680 23 2PY -0.00078 0.00000 0.00061 -0.05208 0.00000 24 2PZ 0.00050 0.00000 -0.00009 0.02452 0.00000 25 3S -0.00429 0.00000 0.00606 0.25028 0.00000 26 3PX 0.00000 -0.00091 0.00000 0.00000 -0.00169 27 3PY 0.00318 0.00000 -0.00212 -0.02968 0.00000 28 3PZ -0.00212 0.00000 0.00004 0.01526 0.00000 29 4XX 0.00040 0.00000 -0.00097 0.00552 0.00000 30 4YY 0.00038 0.00000 -0.00082 0.01895 0.00000 31 4ZZ 0.00025 0.00000 -0.00157 0.00940 0.00000 32 4XY 0.00000 0.00068 0.00000 0.00000 0.00014 33 4XZ 0.00000 -0.00034 0.00000 0.00000 0.00050 34 4YZ 0.00020 0.00000 0.00067 -0.00890 0.00000 35 3 F 1S 0.00013 0.00022 -0.00007 -0.12397 -0.16308 36 2S -0.00070 -0.00121 -0.00180 0.27835 0.36806 37 2PX -0.00042 -0.00054 -0.00053 0.04510 0.03973 38 2PY -0.00005 -0.00042 -0.00031 0.02604 0.02686 39 2PZ -0.00025 -0.00044 -0.00009 0.02452 0.02978 40 3S 0.00215 0.00372 0.00606 0.25028 0.33947 41 3PX 0.00177 0.00216 0.00183 0.02570 0.02237 42 3PY 0.00011 0.00177 0.00106 0.01484 0.01389 43 3PZ 0.00106 0.00183 0.00004 0.01526 0.01540 44 4XX 0.00025 -0.00059 -0.00086 0.01559 0.01554 45 4YY -0.00064 -0.00009 -0.00093 0.00888 0.01000 46 4ZZ -0.00013 -0.00022 -0.00157 0.00940 0.01024 47 4XY -0.00029 0.00018 0.00007 0.00671 0.00569 48 4XZ 0.00023 0.00007 -0.00058 0.00771 0.00645 49 4YZ -0.00021 0.00023 -0.00033 0.00445 0.00343 50 4 F 1S 0.00013 -0.00022 -0.00007 -0.12397 0.16308 51 2S -0.00070 0.00121 -0.00180 0.27835 -0.36806 52 2PX 0.00042 -0.00054 0.00053 -0.04510 0.03973 53 2PY -0.00005 0.00042 -0.00031 0.02604 -0.02686 54 2PZ -0.00025 0.00044 -0.00009 0.02452 -0.02978 55 3S 0.00215 -0.00372 0.00606 0.25028 -0.33947 56 3PX -0.00177 0.00216 -0.00183 -0.02570 0.02237 57 3PY 0.00011 -0.00177 0.00106 0.01484 -0.01389 58 3PZ 0.00106 -0.00183 0.00004 0.01526 -0.01540 59 4XX 0.00025 0.00059 -0.00086 0.01559 -0.01554 60 4YY -0.00064 0.00009 -0.00093 0.00888 -0.01000 61 4ZZ -0.00013 0.00022 -0.00157 0.00940 -0.01024 62 4XY 0.00029 0.00018 -0.00007 -0.00671 0.00569 63 4XZ -0.00023 0.00007 0.00058 -0.00771 0.00645 64 4YZ -0.00021 -0.00023 -0.00033 0.00445 -0.00343 11 12 13 14 15 (E)--O (A1)--O (E)--O (E)--O (A1)--O Eigenvalues -- -1.21266 -0.66536 -0.54691 -0.54691 -0.51189 1 1 P 1S 0.00000 0.05595 0.00000 -0.00000 0.01502 2 2S -0.00000 -0.24425 0.00000 0.00000 -0.06759 3 2PX 0.00000 0.00000 -0.13913 0.00000 0.00000 4 2PY -0.06012 0.00000 0.00000 0.13913 0.00000 5 2PZ 0.00000 0.03476 0.00000 0.00000 -0.10583 6 3S -0.00000 0.60210 0.00000 -0.00000 0.16173 7 3PX 0.00000 0.00000 0.34174 0.00000 0.00000 8 3PY 0.10217 -0.00000 0.00000 -0.34174 -0.00000 9 3PZ -0.00000 -0.08036 0.00000 -0.00000 0.26455 10 4S 0.00000 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4XZ 0.00000 -0.00000 0.00000 0.00000 -0.00000 49 4YZ 0.00000 -0.00000 -0.00000 0.00000 -0.00000 50 4 F 1S -0.00000 0.00000 -0.00000 0.00000 0.00000 51 2S 0.00000 -0.00000 0.00000 -0.00000 -0.00000 52 2PX -0.00000 0.00000 0.00000 -0.00000 0.00000 53 2PY 0.00000 0.00000 0.00000 0.00000 -0.00000 54 2PZ 0.00000 -0.00000 0.00000 0.00000 -0.00000 55 3S 0.00001 -0.00005 0.00000 -0.00000 -0.00000 56 3PX 0.00000 0.00000 0.00000 0.00000 0.00001 57 3PY 0.00000 0.00007 0.00000 0.00000 -0.00000 58 3PZ -0.00000 0.00000 0.00000 0.00003 -0.00000 59 4XX 0.00000 0.00000 -0.00000 0.00000 -0.00000 60 4YY -0.00000 0.00001 -0.00000 0.00000 -0.00000 61 4ZZ -0.00000 -0.00000 0.00000 -0.00000 -0.00000 62 4XY 0.00000 0.00000 0.00000 -0.00000 0.00000 63 4XZ 0.00000 -0.00000 0.00000 0.00000 -0.00000 64 4YZ 0.00000 -0.00000 -0.00000 0.00000 -0.00000 36 37 38 39 40 36 2S 0.56369 37 2PX 0.00000 0.76698 38 2PY 0.00000 -0.00000 0.81238 39 2PZ 0.00000 -0.00000 -0.00000 0.81965 40 3S 0.42534 0.00000 0.00000 0.00000 0.61034 41 3PX 0.00000 0.25148 -0.00000 -0.00000 0.00000 42 3PY 0.00000 -0.00000 0.27948 -0.00000 0.00000 43 3PZ 0.00000 -0.00000 -0.00000 0.28322 0.00000 44 4XX 0.00834 0.00000 0.00000 0.00000 0.00783 45 4YY 0.00559 0.00000 0.00000 0.00000 0.00532 46 4ZZ 0.00563 0.00000 0.00000 0.00000 0.00477 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4 F 1S -0.00000 0.00000 -0.00000 -0.00000 -0.00000 51 2S 0.00000 -0.00000 0.00000 0.00000 0.00002 52 2PX -0.00000 -0.00000 0.00000 0.00000 -0.00019 53 2PY -0.00000 -0.00000 -0.00000 0.00000 0.00000 54 2PZ -0.00000 -0.00000 0.00000 0.00000 0.00000 55 3S 0.00002 -0.00019 0.00000 0.00000 0.00033 56 3PX -0.00015 -0.00115 0.00000 0.00000 -0.00227 57 3PY -0.00000 -0.00000 -0.00002 0.00000 -0.00000 58 3PZ -0.00000 -0.00000 0.00000 0.00004 -0.00000 59 4XX -0.00000 0.00000 0.00000 0.00000 -0.00008 60 4YY 0.00000 0.00000 -0.00000 0.00000 0.00001 61 4ZZ 0.00000 0.00000 0.00000 -0.00000 0.00001 62 4XY 0.00000 -0.00000 0.00000 0.00000 0.00000 63 4XZ -0.00000 -0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 3PX 0.33307 42 3PY -0.00000 0.38709 43 3PZ -0.00000 -0.00000 0.39558 44 4XX 0.00000 0.00000 0.00000 0.00343 45 4YY 0.00000 0.00000 0.00000 0.00022 0.00166 46 4ZZ 0.00000 0.00000 0.00000 0.00021 0.00022 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 -0.00000 0.00000 50 4 F 1S 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 51 2S -0.00015 -0.00000 -0.00000 -0.00000 0.00000 52 2PX -0.00115 -0.00000 -0.00000 0.00000 0.00000 53 2PY 0.00000 -0.00002 0.00000 0.00000 -0.00000 54 2PZ 0.00000 0.00000 0.00004 0.00000 0.00000 55 3S -0.00227 0.00000 0.00000 -0.00008 0.00001 56 3PX -0.00840 0.00000 0.00000 0.00013 0.00001 57 3PY -0.00000 -0.00026 0.00000 0.00000 0.00000 58 3PZ -0.00000 0.00000 0.00075 0.00000 0.00000 59 4XX 0.00013 0.00000 0.00000 0.00002 0.00000 60 4YY 0.00001 0.00000 0.00000 0.00000 -0.00000 61 4ZZ 0.00001 -0.00000 0.00000 -0.00000 -0.00000 62 4XY -0.00000 0.00002 0.00000 0.00000 0.00000 63 4XZ -0.00000 0.00000 0.00004 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 -0.00000 -0.00000 46 47 48 49 50 46 4ZZ 0.00194 47 4XY -0.00000 0.00113 48 4XZ 0.00000 0.00000 0.00114 49 4YZ 0.00000 0.00000 0.00000 0.00071 50 4 F 1S -0.00000 0.00000 -0.00000 -0.00000 2.08467 51 2S 0.00000 0.00000 -0.00000 0.00000 -0.05205 52 2PX 0.00000 -0.00000 -0.00000 0.00000 0.00000 53 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 2PZ -0.00000 0.00000 0.00000 0.00000 0.00000 55 3S 0.00001 0.00000 0.00000 0.00000 -0.03793 56 3PX 0.00001 -0.00000 -0.00000 0.00000 0.00000 57 3PY -0.00000 0.00002 0.00000 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00004 0.00000 0.00000 59 4XX -0.00000 -0.00000 -0.00000 -0.00000 -0.00057 60 4YY -0.00000 -0.00000 -0.00000 -0.00000 -0.00050 61 4ZZ -0.00000 0.00000 0.00000 -0.00000 -0.00050 62 4XY -0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ -0.00000 0.00000 0.00000 0.00000 -0.00000 64 4YZ -0.00000 -0.00000 -0.00000 0.00000 -0.00000 51 52 53 54 55 51 2S 0.56369 52 2PX 0.00000 0.76698 53 2PY 0.00000 0.00000 0.81238 54 2PZ 0.00000 -0.00000 -0.00000 0.81965 55 3S 0.42534 0.00000 0.00000 0.00000 0.61034 56 3PX 0.00000 0.25148 0.00000 -0.00000 0.00000 57 3PY 0.00000 0.00000 0.27948 -0.00000 0.00000 58 3PZ 0.00000 -0.00000 -0.00000 0.28322 0.00000 59 4XX 0.00834 0.00000 0.00000 0.00000 0.00783 60 4YY 0.00559 0.00000 0.00000 0.00000 0.00532 61 4ZZ 0.00563 0.00000 0.00000 0.00000 0.00477 62 4XY -0.00000 0.00000 0.00000 0.00000 -0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 3PX 0.33307 57 3PY 0.00000 0.38709 58 3PZ -0.00000 -0.00000 0.39558 59 4XX 0.00000 0.00000 0.00000 0.00343 60 4YY 0.00000 0.00000 0.00000 0.00022 0.00166 61 4ZZ 0.00000 0.00000 0.00000 0.00021 0.00022 62 4XY 0.00000 0.00000 0.00000 -0.00000 -0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 -0.00000 0.00000 61 62 63 64 61 4ZZ 0.00194 62 4XY 0.00000 0.00113 63 4XZ 0.00000 0.00000 0.00114 64 4YZ 0.00000 0.00000 -0.00000 0.00071 Gross orbital populations: 1 1 1 P 1S 1.99864 2 2S 1.99076 3 2PX 1.98739 4 2PY 1.98739 5 2PZ 1.99024 6 3S 1.37094 7 3PX 0.44312 8 3PY 0.44312 9 3PZ 0.76952 10 4S 0.47779 11 4PX 0.07387 12 4PY 0.07387 13 4PZ 0.16825 14 5XX 0.01071 15 5YY 0.01071 16 5ZZ 0.00520 17 5XY 0.07329 18 5XZ 0.06114 19 5YZ 0.06114 20 2 F 1S 1.99315 21 2S 0.95951 22 2PX 1.14244 23 2PY 1.03987 24 2PZ 1.12488 25 3S 0.92615 26 3PX 0.74646 27 3PY 0.62241 28 3PZ 0.70528 29 4XX 0.01179 30 4YY 0.03534 31 4ZZ 0.01840 32 4XY 0.00301 33 4XZ 0.00100 34 4YZ 0.00463 35 3 F 1S 1.99315 36 2S 0.95951 37 2PX 1.06551 38 2PY 1.11679 39 2PZ 1.12488 40 3S 0.92615 41 3PX 0.65342 42 3PY 0.71545 43 3PZ 0.70528 44 4XX 0.02916 45 4YY 0.01738 46 4ZZ 0.01840 47 4XY 0.00359 48 4XZ 0.00372 49 4YZ 0.00191 50 4 F 1S 1.99315 51 2S 0.95951 52 2PX 1.06551 53 2PY 1.11679 54 2PZ 1.12488 55 3S 0.92615 56 3PX 0.65342 57 3PY 0.71545 58 3PZ 0.70528 59 4XX 0.02916 60 4YY 0.01738 61 4ZZ 0.01840 62 4XY 0.00359 63 4XZ 0.00372 64 4YZ 0.00191 Condensed to atoms (all electrons): 1 2 3 4 1 P 13.372647 0.208146 0.208146 0.208146 2 F 0.208146 9.155624 -0.014732 -0.014732 3 F 0.208146 -0.014732 9.155624 -0.014732 4 F 0.208146 -0.014732 -0.014732 9.155624 Mulliken charges: 1 1 P 1.002916 2 F -0.334305 3 F -0.334305 4 F -0.334305 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 1.002916 2 F -0.334305 3 F -0.334305 4 F -0.334305 Electronic spatial extent (au): = 267.1827 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= 1.1340 Tot= 1.1340 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.4007 YY= -27.4007 ZZ= -26.2215 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3931 YY= -0.3931 ZZ= 0.7861 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -2.1865 ZZZ= -8.3812 XYY= -0.0000 XXY= 2.1865 XXZ= -1.0131 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.0131 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -104.7025 YYYY= -104.7025 ZZZZ= -51.7238 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0886 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -34.9008 XXZZ= -24.6441 YYZZ= -24.6441 XXYZ= 0.0886 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.878239991160D+02 E-N=-1.901076680452D+03 KE= 6.376238215921D+02 Symmetry A' KE= 5.008588981833D+02 Symmetry A" KE= 1.367649234087D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -77.257340 106.048354 2 (A1)--O -24.729519 37.078628 3 (E)--O -24.729515 37.083062 4 (E)--O -24.729515 37.083062 5 (A1)--O -6.706196 15.703604 6 (E)--O -4.869978 14.712569 7 (E)--O -4.869978 14.712569 8 (A1)--O -4.862978 14.726036 9 (A1)--O -1.261589 3.502680 10 (E)--O -1.212660 3.871362 11 (E)--O -1.212660 3.871362 12 (A1)--O -0.665360 3.127492 13 (E)--O -0.546913 3.019533 14 (E)--O -0.546913 3.019533 15 (A1)--O -0.511894 2.577724 16 (E)--O -0.470785 3.038887 17 (E)--O -0.470785 3.038887 18 (E)--O -0.435574 3.258596 19 (E)--O -0.435574 3.258596 20 (A2)--O -0.421807 3.398453 21 (A1)--O -0.322594 2.680921 22 (E)--V -0.004037 2.090262 23 (E)--V -0.004037 2.090262 24 (A1)--V 0.107859 3.167190 25 (A1)--V 0.228090 1.668523 26 (A1)--V 0.297657 2.484663 27 (E)--V 0.308782 2.321244 28 (E)--V 0.308782 2.321244 29 (E)--V 0.591589 2.540791 30 (E)--V 0.591589 2.540791 31 (A1)--V 0.615989 2.552755 32 (E)--V 0.862616 2.909589 33 (E)--V 0.862616 2.909589 34 (E)--V 1.134550 4.055788 35 (E)--V 1.134550 4.055788 36 (A1)--V 1.147091 4.040234 37 (E)--V 1.183290 4.163164 38 (E)--V 1.183290 4.163164 39 (A2)--V 1.270625 4.623168 40 (A1)--V 1.283617 4.159255 41 (E)--V 1.349443 4.478978 42 (E)--V 1.349443 4.478978 43 (E)--V 1.488849 3.140500 44 (E)--V 1.488849 3.140500 45 (A2)--V 1.769923 2.844638 46 (A1)--V 1.773258 2.798559 47 (E)--V 1.799051 2.859097 48 (E)--V 1.799051 2.859097 49 (E)--V 1.814331 2.894104 50 (E)--V 1.814331 2.894104 51 (A1)--V 1.871255 3.412348 52 (A2)--V 1.879200 3.035202 53 (E)--V 1.881026 3.283126 54 (E)--V 1.881026 3.283126 55 (E)--V 2.065868 3.352729 56 (E)--V 2.065868 3.352729 57 (A1)--V 2.115258 3.477219 58 (A1)--V 2.614939 6.245896 59 (E)--V 2.853858 5.567999 60 (E)--V 2.853858 5.567999 61 (A1)--V 3.513192 10.176627 62 (E)--V 3.864603 11.122324 63 (E)--V 3.864603 11.122324 64 (A1)--V 4.538629 13.065523 Total kinetic energy from orbitals= 6.376238215921D+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: F3P Storage needed: 12664 in NPA, 16611 in NBO ( 104857488 available) GSVD: LWork= 1926 too small for GESVD, short by 2135 words or 2135 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 P 1 S Cor( 1S) 2.00000 -73.95558 2 P 1 S Cor( 2S) 1.99996 -9.95038 3 P 1 S Val( 3S) 1.62341 -0.50275 4 P 1 S Ryd( 4S) 0.02517 0.25032 5 P 1 S Ryd( 5S) 0.00004 3.41373 6 P 1 px Cor( 2p) 1.99999 -4.86501 7 P 1 px Val( 3p) 0.34454 -0.08468 8 P 1 px Ryd( 4p) 0.00736 0.29687 9 P 1 py Cor( 2p) 1.99999 -4.86501 10 P 1 py Val( 3p) 0.34454 -0.08468 11 P 1 py Ryd( 4p) 0.00736 0.29687 12 P 1 pz Cor( 2p) 1.99996 -4.85981 13 P 1 pz Val( 3p) 0.87182 -0.11461 14 P 1 pz Ryd( 4p) 0.00407 0.29309 15 P 1 dxy Ryd( 3d) 0.01375 0.74424 16 P 1 dxz Ryd( 3d) 0.00986 0.78359 17 P 1 dyz Ryd( 3d) 0.00986 0.78359 18 P 1 dx2y2 Ryd( 3d) 0.01375 0.74424 19 P 1 dz2 Ryd( 3d) 0.01126 0.65329 20 F 2 S Cor( 1S) 1.99998 -24.53327 21 F 2 S Val( 2S) 1.92408 -1.31747 22 F 2 S Ryd( 3S) 0.00060 1.86165 23 F 2 S Ryd( 4S) 0.00005 3.71730 24 F 2 px Val( 2p) 1.93046 -0.43983 25 F 2 px Ryd( 3p) 0.00015 1.25790 26 F 2 py Val( 2p) 1.80609 -0.46898 27 F 2 py Ryd( 3p) 0.00014 1.58841 28 F 2 pz Val( 2p) 1.90247 -0.44932 29 F 2 pz Ryd( 3p) 0.00029 1.34880 30 F 2 dxy Ryd( 3d) 0.00142 1.90182 31 F 2 dxz Ryd( 3d) 0.00053 1.83979 32 F 2 dyz Ryd( 3d) 0.00213 2.14135 33 F 2 dx2y2 Ryd( 3d) 0.00161 2.05900 34 F 2 dz2 Ryd( 3d) 0.00109 1.88180 35 F 3 S Cor( 1S) 1.99998 -24.53327 36 F 3 S Val( 2S) 1.92408 -1.31747 37 F 3 S Ryd( 3S) 0.00060 1.86165 38 F 3 S Ryd( 4S) 0.00005 3.71730 39 F 3 px Val( 2p) 1.83718 -0.46169 40 F 3 px Ryd( 3p) 0.00014 1.50578 41 F 3 py Val( 2p) 1.89937 -0.44712 42 F 3 py Ryd( 3p) 0.00015 1.34053 43 F 3 pz Val( 2p) 1.90247 -0.44932 44 F 3 pz Ryd( 3p) 0.00029 1.34880 45 F 3 dxy Ryd( 3d) 0.00156 2.01970 46 F 3 dxz Ryd( 3d) 0.00173 2.06596 47 F 3 dyz Ryd( 3d) 0.00093 1.91518 48 F 3 dx2y2 Ryd( 3d) 0.00147 1.94111 49 F 3 dz2 Ryd( 3d) 0.00109 1.88180 50 F 4 S Cor( 1S) 1.99998 -24.53327 51 F 4 S Val( 2S) 1.92408 -1.31747 52 F 4 S Ryd( 3S) 0.00060 1.86165 53 F 4 S Ryd( 4S) 0.00005 3.71730 54 F 4 px Val( 2p) 1.83718 -0.46169 55 F 4 px Ryd( 3p) 0.00014 1.50578 56 F 4 py Val( 2p) 1.89937 -0.44712 57 F 4 py Ryd( 3p) 0.00015 1.34053 58 F 4 pz Val( 2p) 1.90247 -0.44932 59 F 4 pz Ryd( 3p) 0.00029 1.34880 60 F 4 dxy Ryd( 3d) 0.00156 2.01970 61 F 4 dxz Ryd( 3d) 0.00173 2.06596 62 F 4 dyz Ryd( 3d) 0.00093 1.91518 63 F 4 dx2y2 Ryd( 3d) 0.00147 1.94111 64 F 4 dz2 Ryd( 3d) 0.00109 1.88180 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- P 1 1.71329 9.99991 3.18431 0.10250 13.28671 F 2 -0.57110 1.99998 7.56310 0.00801 9.57110 F 3 -0.57110 1.99998 7.56310 0.00801 9.57110 F 4 -0.57110 1.99998 7.56310 0.00801 9.57110 ======================================================================= * Total * 0.00000 15.99985 25.87362 0.12653 42.00000 Natural Population -------------------------------------------------------- Core 15.99985 ( 99.9991% of 16) Valence 25.87362 ( 99.5139% of 26) Natural Minimal Basis 41.87347 ( 99.6987% of 42) Natural Rydberg Basis 0.12653 ( 0.3013% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- P 1 [core]3S( 1.62)3p( 1.56)4S( 0.03)3d( 0.06)4p( 0.02) F 2 [core]2S( 1.92)2p( 5.64)3d( 0.01) F 3 [core]2S( 1.92)2p( 5.64)3d( 0.01) F 4 [core]2S( 1.92)2p( 5.64)3d( 0.01) 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 41.61545 0.38455 8 3 0 10 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 15.99985 ( 99.999% of 16) Valence Lewis 25.61560 ( 98.522% of 26) ================== ============================ Total Lewis 41.61545 ( 99.084% of 42) ----------------------------------------------------- Valence non-Lewis 0.29285 ( 0.697% of 42) Rydberg non-Lewis 0.09170 ( 0.218% of 42) ================== ============================ Total non-Lewis 0.38455 ( 0.916% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99050) BD ( 1) P 1 - F 2 ( 15.96%) 0.3995* P 1 s( 9.47%)p 9.32( 88.27%)d 0.24( 2.26%) 0.0000 0.0000 -0.2842 0.1181 0.0018 0.0000 0.0000 -0.0000 0.0000 -0.7962 0.1015 0.0000 0.4880 -0.0176 -0.0000 -0.0000 0.1157 0.0950 0.0137 ( 84.04%) 0.9167* F 2 s( 23.77%)p 3.20( 76.07%)d 0.01( 0.16%) -0.0000 -0.4875 -0.0015 -0.0040 0.0000 0.0000 0.7549 -0.0068 -0.4368 0.0026 0.0000 0.0000 0.0297 0.0267 0.0064 2. (1.99050) BD ( 1) P 1 - F 3 ( 15.96%) 0.3995* P 1 s( 9.47%)p 9.32( 88.27%)d 0.24( 2.26%) -0.0000 -0.0000 0.2842 -0.1181 -0.0018 0.0000 -0.6895 0.0879 0.0000 -0.3981 0.0507 -0.0000 -0.4880 0.0176 0.0823 0.1002 0.0578 0.0475 -0.0137 ( 84.04%) 0.9167* F 3 s( 23.77%)p 3.20( 76.07%)d 0.01( 0.16%) 0.0000 0.4875 0.0015 0.0040 0.6537 -0.0059 0.3774 -0.0034 0.4368 -0.0026 0.0231 0.0257 0.0148 0.0134 -0.0064 3. (1.99050) BD ( 1) P 1 - F 4 ( 15.96%) 0.3995* P 1 s( 9.47%)p 9.32( 88.27%)d 0.24( 2.26%) 0.0000 0.0000 -0.2842 0.1181 0.0018 0.0000 -0.6895 0.0879 -0.0000 0.3981 -0.0507 0.0000 0.4880 -0.0176 0.0823 0.1002 -0.0578 -0.0475 0.0137 ( 84.04%) 0.9167* F 4 s( 23.77%)p 3.20( 76.07%)d 0.01( 0.16%) -0.0000 -0.4875 -0.0015 -0.0040 0.6537 -0.0059 -0.3774 0.0034 -0.4368 0.0026 0.0231 0.0257 -0.0148 -0.0134 0.0064 4. (2.00000) CR ( 1) P 1 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 5. (1.99996) CR ( 2) P 1 s(100.00%) -0.0000 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 6. (1.99999) CR ( 3) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0000 0.0000 0.0000 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 7. (1.99999) CR ( 4) P 1 s( 0.00%)p 1.00(100.00%) -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 1.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 8. (1.99996) CR ( 5) P 1 s( 0.00%)p 1.00(100.00%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 9. (1.99998) CR ( 1) F 2 s(100.00%) 1.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0001 -0.0000 0.0001 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 10. (1.99998) CR ( 1) F 3 s(100.00%) 1.0000 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 11. (1.99998) CR ( 1) F 4 s(100.00%) 1.0000 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 12. (1.99902) LP ( 1) P 1 s( 74.94%)p 0.33( 25.05%)d 0.00( 0.01%) 0.0000 0.0000 0.8653 0.0256 0.0004 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.4989 0.0399 0.0000 0.0000 -0.0000 -0.0000 0.0099 13. (1.99803) LP ( 1) F 2 s( 76.10%)p 0.31( 23.89%)d 0.00( 0.01%) -0.0000 0.8724 -0.0009 -0.0018 0.0000 0.0000 0.4023 -0.0047 -0.2775 0.0025 0.0000 0.0000 0.0073 0.0054 0.0000 14. (1.95128) LP ( 2) F 2 s( 0.11%)p99.99( 99.79%)d 0.82( 0.09%) -0.0001 0.0338 -0.0019 -0.0019 0.0000 0.0000 0.5165 0.0016 0.8550 0.0043 0.0000 0.0000 -0.0160 0.0133 0.0226 15. (1.93238) LP ( 3) F 2 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.9995 0.0035 0.0000 0.0000 0.0000 0.0000 -0.0268 0.0163 0.0000 0.0000 0.0000 16. (1.99803) LP ( 1) F 3 s( 76.10%)p 0.31( 23.89%)d 0.00( 0.01%) -0.0000 0.8724 -0.0009 -0.0018 -0.3484 0.0040 -0.2012 0.0023 -0.2775 0.0025 -0.0046 -0.0063 -0.0036 -0.0027 0.0000 17. (1.95128) LP ( 2) F 3 s( 0.11%)p99.99( 99.79%)d 0.82( 0.09%) -0.0001 0.0338 -0.0019 -0.0019 -0.4473 -0.0013 -0.2583 -0.0008 0.8550 0.0043 -0.0115 0.0139 0.0080 -0.0066 0.0226 18. (1.93238) LP ( 3) F 3 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) -0.0000 0.0000 -0.0000 0.0000 -0.4998 -0.0017 0.8656 0.0030 -0.0000 0.0000 0.0134 -0.0081 0.0141 -0.0232 -0.0000 19. (1.99803) LP ( 1) F 4 s( 76.10%)p 0.31( 23.89%)d 0.00( 0.01%) -0.0000 0.8724 -0.0009 -0.0018 0.3484 -0.0040 -0.2012 0.0023 -0.2775 0.0025 0.0046 0.0063 -0.0036 -0.0027 0.0000 20. (1.95128) LP ( 2) F 4 s( 0.11%)p99.99( 99.79%)d 0.82( 0.09%) -0.0001 0.0338 -0.0019 -0.0019 0.4473 0.0013 -0.2583 -0.0008 0.8550 0.0043 0.0115 -0.0139 0.0080 -0.0066 0.0226 21. (1.93238) LP ( 3) F 4 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 -0.0000 0.0000 0.4998 0.0017 0.8656 0.0030 -0.0000 0.0000 -0.0134 0.0081 0.0141 -0.0232 -0.0000 22. (0.02337) RY*( 1) P 1 s( 0.00%)p 1.00( 34.87%)d 1.87( 65.13%) 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.1979 0.5563 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.7700 0.2417 -0.0000 0.0000 0.0000 23. (0.02337) RY*( 2) P 1 s( 0.00%)p 1.00( 34.87%)d 1.87( 65.13%) -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.1979 0.5563 0.0000 0.0000 0.0000 0.0000 -0.0000 0.2417 0.7700 -0.0000 24. (0.01886) RY*( 3) P 1 s( 38.64%)p 0.08( 3.22%)d 1.50( 58.14%) 0.0000 0.0000 0.0592 0.6188 -0.0036 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.1406 -0.1117 -0.0000 -0.0000 0.0000 0.0000 0.7625 25. (0.00991) RY*( 4) P 1 s( 0.00%)p 1.00( 12.28%)d 7.14( 87.72%) -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0954 0.3372 0.0000 0.0000 -0.0000 0.0000 0.0000 0.7830 -0.5139 0.0000 26. (0.00991) RY*( 5) P 1 s( 0.00%)p 1.00( 12.28%)d 7.14( 87.72%) 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0954 0.3372 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.5139 0.7830 0.0000 0.0000 -0.0000 27. (0.00219) RY*( 6) P 1 s( 47.54%)p 0.28( 13.51%)d 0.82( 38.95%) 0.0000 0.0000 0.0704 0.6722 -0.1363 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.1162 -0.3487 -0.0000 -0.0000 0.0000 0.0000 -0.6241 28. (0.00039) RY*( 7) P 1 s( 0.00%)p 1.00( 56.22%)d 0.78( 43.78%) -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0281 0.7492 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.3598 -0.5553 -0.0000 -0.0000 0.0000 29. (0.00039) RY*( 8) P 1 s( 0.00%)p 1.00( 56.22%)d 0.78( 43.78%) -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0281 -0.7492 0.0000 0.0000 -0.0000 0.0000 0.0000 0.5553 0.3598 0.0000 30. (0.00002) RY*( 9) P 1 s( 11.50%)p 7.51( 86.33%)d 0.19( 2.17%) 31. (0.00000) RY*(10) P 1 s( 98.98%)p 0.00( 0.35%)d 0.01( 0.67%) 32. (0.00082) RY*( 1) F 2 s( 70.71%)p 0.39( 27.61%)d 0.02( 1.69%) -0.0000 0.0003 0.8398 -0.0426 0.0000 0.0000 -0.0019 -0.0511 0.0042 0.5229 0.0000 0.0000 0.1015 0.0134 -0.0801 33. (0.00017) RY*( 2) F 2 s( 0.00%)p 1.00( 77.52%)d 0.29( 22.48%) 0.0000 0.0000 0.0000 0.0000 -0.0084 0.8804 0.0000 0.0000 0.0000 0.0000 -0.3742 -0.2911 0.0000 0.0000 0.0000 34. (0.00004) RY*( 3) F 2 s( 23.89%)p 1.11( 26.47%)d 2.08( 49.64%) 35. (0.00002) RY*( 4) F 2 s( 12.59%)p 0.71( 8.89%)d 6.24( 78.52%) 36. (0.00003) RY*( 5) F 2 s( 0.02%)p99.99( 15.50%)d99.99( 84.48%) 37. (0.00001) RY*( 6) F 2 s( 0.00%)p 1.00( 15.45%)d 5.47( 84.55%) 38. (0.00000) RY*( 7) F 2 s( 0.00%)p 1.00( 7.13%)d13.02( 92.87%) 39. (0.00000) RY*( 8) F 2 s( 77.85%)p 0.01( 0.67%)d 0.28( 21.48%) 40. (0.00000) RY*( 9) F 2 s( 1.50%)p52.43( 78.56%)d13.31( 19.95%) 41. (0.00000) RY*(10) F 2 s( 13.46%)p 3.16( 42.56%)d 3.27( 43.98%) 42. (0.00082) RY*( 1) F 3 s( 70.71%)p 0.39( 27.61%)d 0.02( 1.69%) -0.0000 0.0003 0.8398 -0.0426 0.0017 0.0442 0.0010 0.0255 0.0042 0.5229 -0.0116 -0.0879 -0.0507 -0.0067 -0.0801 43. (0.00017) RY*( 2) F 3 s( 0.00%)p 1.00( 77.52%)d 0.29( 22.48%) 0.0000 -0.0000 0.0000 -0.0000 0.0042 -0.4402 -0.0073 0.7625 -0.0000 -0.0000 0.1871 0.1456 -0.2521 -0.3241 0.0000 44. (0.00004) RY*( 3) F 3 s( 23.89%)p 1.11( 26.47%)d 2.08( 49.64%) 45. (0.00003) RY*( 4) F 3 s( 0.66%)p17.20( 11.28%)d99.99( 88.07%) 46. (0.00002) RY*( 5) F 3 s( 5.39%)p 2.16( 11.63%)d15.39( 82.98%) 47. (0.00001) RY*( 6) F 3 s( 4.15%)p 4.11( 17.06%)d18.97( 78.79%) 48. (0.00001) RY*( 7) F 3 s( 5.38%)p 3.23( 17.37%)d14.35( 77.25%) 49. (0.00000) RY*( 8) F 3 s( 0.08%)p99.99( 33.51%)d99.99( 66.41%) 50. (0.00000) RY*( 9) F 3 s( 81.30%)p 0.17( 14.14%)d 0.06( 4.56%) 51. (0.00000) RY*(10) F 3 s( 8.45%)p 7.55( 63.78%)d 3.29( 27.78%) 52. (0.00082) RY*( 1) F 4 s( 70.71%)p 0.39( 27.61%)d 0.02( 1.69%) -0.0000 0.0003 0.8398 -0.0426 -0.0017 -0.0442 0.0010 0.0255 0.0042 0.5229 0.0116 0.0879 -0.0507 -0.0067 -0.0801 53. (0.00017) RY*( 2) F 4 s( 0.00%)p 1.00( 77.52%)d 0.29( 22.48%) -0.0000 -0.0000 0.0000 -0.0000 -0.0042 0.4402 -0.0073 0.7625 -0.0000 -0.0000 -0.1871 -0.1456 -0.2521 -0.3241 0.0000 54. (0.00004) RY*( 3) F 4 s( 23.89%)p 1.11( 26.47%)d 2.08( 49.64%) 55. (0.00003) RY*( 4) F 4 s( 0.66%)p17.20( 11.28%)d99.99( 88.07%) 56. (0.00002) RY*( 5) F 4 s( 5.39%)p 2.16( 11.63%)d15.39( 82.98%) 57. (0.00001) RY*( 6) F 4 s( 4.15%)p 4.11( 17.06%)d18.97( 78.79%) 58. (0.00001) RY*( 7) F 4 s( 5.38%)p 3.23( 17.37%)d14.35( 77.25%) 59. (0.00000) RY*( 8) F 4 s( 0.08%)p99.99( 33.51%)d99.99( 66.41%) 60. (0.00000) RY*( 9) F 4 s( 81.30%)p 0.17( 14.14%)d 0.06( 4.56%) 61. (0.00000) RY*(10) F 4 s( 8.45%)p 7.55( 63.78%)d 3.29( 27.78%) 62. (0.09762) BD*( 1) P 1 - F 2 ( 84.04%) 0.9167* P 1 s( 9.47%)p 9.32( 88.27%)d 0.24( 2.26%) 0.0000 0.0000 -0.2842 0.1181 0.0018 0.0000 0.0000 -0.0000 0.0000 -0.7962 0.1015 0.0000 0.4880 -0.0176 -0.0000 -0.0000 0.1157 0.0950 0.0137 ( 15.96%) -0.3995* F 2 s( 23.77%)p 3.20( 76.07%)d 0.01( 0.16%) -0.0000 -0.4875 -0.0015 -0.0040 0.0000 0.0000 0.7549 -0.0068 -0.4368 0.0026 0.0000 0.0000 0.0297 0.0267 0.0064 63. (0.09762) BD*( 1) P 1 - F 3 ( 84.04%) 0.9167* P 1 s( 9.47%)p 9.32( 88.27%)d 0.24( 2.26%) -0.0000 -0.0000 0.2842 -0.1181 -0.0018 0.0000 -0.6895 0.0879 0.0000 -0.3981 0.0507 -0.0000 -0.4880 0.0176 0.0823 0.1002 0.0578 0.0475 -0.0137 ( 15.96%) -0.3995* F 3 s( 23.77%)p 3.20( 76.07%)d 0.01( 0.16%) 0.0000 0.4875 0.0015 0.0040 0.6537 -0.0059 0.3774 -0.0034 0.4368 -0.0026 0.0231 0.0257 0.0148 0.0134 -0.0064 64. (0.09762) BD*( 1) P 1 - F 4 ( 84.04%) 0.9167* P 1 s( 9.47%)p 9.32( 88.27%)d 0.24( 2.26%) 0.0000 0.0000 -0.2842 0.1181 0.0018 0.0000 -0.6895 0.0879 -0.0000 0.3981 -0.0507 0.0000 0.4880 -0.0176 0.0823 0.1002 -0.0578 -0.0475 0.0137 ( 15.96%) -0.3995* F 4 s( 23.77%)p 3.20( 76.07%)d 0.01( 0.16%) -0.0000 -0.4875 -0.0015 -0.0040 0.6537 -0.0059 -0.3774 0.0034 -0.4368 0.0026 0.0231 0.0257 -0.0148 -0.0134 0.0064 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 ======================================================================================== 1. BD ( 1) P 1 - F 2 119.6 90.0 124.1 90.0 4.5 -- -- -- 2. BD ( 1) P 1 - F 3 119.6 210.0 124.1 210.0 4.5 -- -- -- 3. BD ( 1) P 1 - F 4 119.6 330.0 124.1 330.0 4.5 -- -- -- 12. LP ( 1) P 1 -- -- 0.0 0.0 -- -- -- -- 14. LP ( 2) F 2 -- -- 31.1 90.0 -- -- -- -- 15. LP ( 3) F 2 -- -- 90.0 0.0 -- -- -- -- 17. LP ( 2) F 3 -- -- 31.1 210.0 -- -- -- -- 18. LP ( 3) F 3 -- -- 90.0 120.0 -- -- -- -- 20. LP ( 2) F 4 -- -- 31.1 330.0 -- -- -- -- 21. LP ( 3) F 4 -- -- 90.0 60.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 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 1. BD ( 1) P 1 - F 2 / 63. BD*( 1) P 1 - F 3 2.93 1.02 0.050 1. BD ( 1) P 1 - F 2 / 64. BD*( 1) P 1 - F 4 2.93 1.02 0.050 2. BD ( 1) P 1 - F 3 / 62. BD*( 1) P 1 - F 2 2.93 1.02 0.050 2. BD ( 1) P 1 - F 3 / 64. BD*( 1) P 1 - F 4 2.93 1.02 0.050 3. BD ( 1) P 1 - F 4 / 62. BD*( 1) P 1 - F 2 2.93 1.02 0.050 3. BD ( 1) P 1 - F 4 / 63. BD*( 1) P 1 - F 3 2.93 1.02 0.050 13. LP ( 1) F 2 / 27. RY*( 6) P 1 0.55 1.56 0.026 14. LP ( 2) F 2 / 24. RY*( 3) P 1 2.83 0.92 0.046 14. LP ( 2) F 2 / 25. RY*( 4) P 1 2.17 1.03 0.043 14. LP ( 2) F 2 / 63. BD*( 1) P 1 - F 3 5.27 0.58 0.050 14. LP ( 2) F 2 / 64. BD*( 1) P 1 - F 4 5.27 0.58 0.050 15. LP ( 3) F 2 / 22. RY*( 1) P 1 2.53 1.01 0.046 15. LP ( 3) F 2 / 26. RY*( 5) P 1 2.30 1.03 0.044 15. LP ( 3) F 2 / 63. BD*( 1) P 1 - F 3 6.89 0.58 0.057 15. LP ( 3) F 2 / 64. BD*( 1) P 1 - F 4 6.89 0.58 0.057 16. LP ( 1) F 3 / 27. RY*( 6) P 1 0.55 1.56 0.026 17. LP ( 2) F 3 / 24. RY*( 3) P 1 2.83 0.92 0.046 17. LP ( 2) F 3 / 25. RY*( 4) P 1 0.54 1.03 0.021 17. LP ( 2) F 3 / 26. RY*( 5) P 1 1.63 1.03 0.037 17. LP ( 2) F 3 / 62. BD*( 1) P 1 - F 2 5.27 0.58 0.050 17. LP ( 2) F 3 / 64. BD*( 1) P 1 - F 4 5.27 0.58 0.050 18. LP ( 3) F 3 / 22. RY*( 1) P 1 0.63 1.01 0.023 18. LP ( 3) F 3 / 23. RY*( 2) P 1 1.90 1.01 0.040 18. LP ( 3) F 3 / 25. RY*( 4) P 1 1.72 1.03 0.038 18. LP ( 3) F 3 / 26. RY*( 5) P 1 0.57 1.03 0.022 18. LP ( 3) F 3 / 62. BD*( 1) P 1 - F 2 6.89 0.58 0.057 18. LP ( 3) F 3 / 64. BD*( 1) P 1 - F 4 6.89 0.58 0.057 19. LP ( 1) F 4 / 27. RY*( 6) P 1 0.55 1.56 0.026 20. LP ( 2) F 4 / 24. RY*( 3) P 1 2.83 0.92 0.046 20. LP ( 2) F 4 / 25. RY*( 4) P 1 0.54 1.03 0.021 20. LP ( 2) F 4 / 26. RY*( 5) P 1 1.63 1.03 0.037 20. LP ( 2) F 4 / 62. BD*( 1) P 1 - F 2 5.27 0.58 0.050 20. LP ( 2) F 4 / 63. BD*( 1) P 1 - F 3 5.27 0.58 0.050 21. LP ( 3) F 4 / 22. RY*( 1) P 1 0.63 1.01 0.023 21. LP ( 3) F 4 / 23. RY*( 2) P 1 1.90 1.01 0.040 21. LP ( 3) F 4 / 25. RY*( 4) P 1 1.72 1.03 0.038 21. LP ( 3) F 4 / 26. RY*( 5) P 1 0.57 1.03 0.022 21. LP ( 3) F 4 / 62. BD*( 1) P 1 - F 2 6.89 0.58 0.057 21. LP ( 3) F 4 / 63. BD*( 1) P 1 - F 3 6.89 0.58 0.057 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F3P) 1. BD ( 1) P 1 - F 2 1.99050 -0.88283 63(g),64(g) 2. BD ( 1) P 1 - F 3 1.99050 -0.88283 62(g),64(g) 3. BD ( 1) P 1 - F 4 1.99050 -0.88283 62(g),63(g) 4. CR ( 1) P 1 2.00000 -73.95558 5. CR ( 2) P 1 1.99996 -9.95036 6. CR ( 3) P 1 1.99999 -4.86501 7. CR ( 4) P 1 1.99999 -4.86501 8. CR ( 5) P 1 1.99996 -4.85981 9. CR ( 1) F 2 1.99998 -24.53339 10. CR ( 1) F 3 1.99998 -24.53339 11. CR ( 1) F 4 1.99998 -24.53339 12. LP ( 1) P 1 1.99902 -0.49780 13. LP ( 1) F 2 1.99803 -1.08557 27(v) 14. LP ( 2) F 2 1.95128 -0.44242 63(v),64(v),24(v),25(v) 15. LP ( 3) F 2 1.93238 -0.44131 63(v),64(v),22(v),26(v) 16. LP ( 1) F 3 1.99803 -1.08557 27(v) 17. LP ( 2) F 3 1.95128 -0.44242 62(v),64(v),24(v),26(v) 25(v) 18. LP ( 3) F 3 1.93238 -0.44131 62(v),64(v),23(v),25(v) 22(v),26(v) 19. LP ( 1) F 4 1.99803 -1.08557 27(v) 20. LP ( 2) F 4 1.95128 -0.44242 62(v),63(v),24(v),26(v) 25(v) 21. LP ( 3) F 4 1.93238 -0.44131 62(v),63(v),23(v),25(v) 22(v),26(v) 22. RY*( 1) P 1 0.02337 0.57182 23. RY*( 2) P 1 0.02337 0.57182 24. RY*( 3) P 1 0.01886 0.47518 25. RY*( 4) P 1 0.00991 0.58755 26. RY*( 5) P 1 0.00991 0.58755 27. RY*( 6) P 1 0.00219 0.47667 28. RY*( 7) P 1 0.00039 0.57245 29. RY*( 8) P 1 0.00039 0.57245 30. RY*( 9) P 1 0.00002 0.29986 31. RY*( 10) P 1 0.00000 3.36091 32. RY*( 1) F 2 0.00082 1.82437 33. RY*( 2) F 2 0.00017 1.41953 34. RY*( 3) F 2 0.00004 2.02555 35. RY*( 4) F 2 0.00002 1.94094 36. RY*( 5) F 2 0.00003 1.88793 37. RY*( 6) F 2 0.00001 1.74145 38. RY*( 7) F 2 0.00000 1.84001 39. RY*( 8) F 2 0.00000 3.25180 40. RY*( 9) F 2 0.00000 1.65488 41. RY*( 10) F 2 0.00000 2.01706 42. RY*( 1) F 3 0.00082 1.82437 43. RY*( 2) F 3 0.00017 1.41953 44. RY*( 3) F 3 0.00004 2.02555 45. RY*( 4) F 3 0.00003 1.96078 46. RY*( 5) F 3 0.00002 1.85043 47. RY*( 6) F 3 0.00001 1.78696 48. RY*( 7) F 3 0.00001 1.80011 49. RY*( 8) F 3 0.00000 1.64541 50. RY*( 9) F 3 0.00000 3.61010 51. RY*( 10) F 3 0.00000 1.68028 52. RY*( 1) F 4 0.00082 1.82437 53. RY*( 2) F 4 0.00017 1.41953 54. RY*( 3) F 4 0.00004 2.02555 55. RY*( 4) F 4 0.00003 1.96078 56. RY*( 5) F 4 0.00002 1.85043 57. RY*( 6) F 4 0.00001 1.78696 58. RY*( 7) F 4 0.00001 1.80011 59. RY*( 8) F 4 0.00000 1.64541 60. RY*( 9) F 4 0.00000 3.61010 61. RY*( 10) F 4 0.00000 1.68028 62. BD*( 1) P 1 - F 2 0.09762 0.13582 63. BD*( 1) P 1 - F 3 0.09762 0.13582 64. BD*( 1) P 1 - F 4 0.09762 0.13582 ------------------------------- Total Lewis 41.61545 ( 99.0844%) Valence non-Lewis 0.29285 ( 0.6973%) Rydberg non-Lewis 0.09170 ( 0.2183%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\SP\RB3LYP\6-31G(d)\F3P1\CESCHWARZ\16-Jun-2020\0\ \#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity\\F3 P\\0,1\P\F,1,1.595815262\F,1,1.595815728,2,97.65502434\F,1,1.595815728 ,2,97.65502434,3,98.84021196,0\\Version=ES64L-G16RevC.01\State=1-A1\HF =-640.9564395\RMSD=4.206e-09\Dipole=-0.2522528,0.2945175,-0.2206169\Qu adrupole=-0.0119647,0.0898196,-0.0778548,-0.3272242,0.2451168,-0.28618 58\PG=C03V [C3(P1),3SGV(F1)]\\@ The archive entry for this job was punched. THEORY: SUPPOSITION WHICH HAS SCIENTIFIC BASIS, BUT NOT EXPERIMENTALLY PROVEN. FACT: A THEORY WHICH HAS BEEN PROVEN BY ENOUGH MONEY TO PAY FOR THE EXPERIMENTS. -- THE WIZARD OF ID Job cpu time: 0 days 0 hours 0 minutes 3.9 seconds. Elapsed time: 0 days 0 hours 0 minutes 3.9 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Tue Jun 16 11:20:13 2020.