Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/402316/Gau-28304.inp" -scrdir="/scratch/webmo-13362/402316/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 28305. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 29-Aug-2019 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; ------------- PClF4 (axial) ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 P F 1 B1 F 1 B2 2 A1 Cl 1 B3 2 A2 3 D1 0 F 1 B4 2 A3 3 D2 0 F 1 B5 2 A4 3 D3 0 Variables: B1 1.5737 B2 1.59749 B3 2.10027 B4 1.5737 B5 1.5737 A1 89.64294 A2 90.35706 A3 119.99616 A4 119.99616 D1 180. D2 -89.38159 D3 89.38159 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 1.573704 3 9 0 1.597454 0.000000 0.009955 4 17 0 -2.100227 0.000000 -0.013088 5 9 0 0.014710 1.362841 -0.786761 6 9 0 0.014710 -1.362841 -0.786761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 F 1.573704 0.000000 3 F 1.597485 2.235435 0.000000 4 Cl 2.100268 2.632273 3.697753 0.000000 5 F 1.573704 2.725682 2.235435 2.632274 0.000000 6 F 1.573704 2.725682 2.235435 2.632274 2.725682 6 6 F 0.000000 Stoichiometry ClF4P Framework group C3V[C3(FPCl),3SGV(F)] Deg. of freedom 4 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 -0.309741 2 9 0 0.000000 1.573673 -0.319548 3 9 0 0.000000 0.000000 -1.907226 4 17 0 0.000000 0.000000 1.790527 5 9 0 -1.362841 -0.786837 -0.319548 6 9 0 1.362841 -0.786837 -0.319548 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5805502 1.9395397 1.9395397 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 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 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 **** 6 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 65 symmetry adapted cartesian basis functions of A' symmetry. There are 33 symmetry adapted cartesian basis functions of A" symmetry. There are 65 symmetry adapted basis functions of A' symmetry. There are 33 symmetry adapted basis functions of A" symmetry. 98 basis functions, 216 primitive gaussians, 98 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 464.0258282645 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 98 RedAO= T EigKep= 3.57D-03 NBF= 65 33 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 65 33 ExpMin= 9.98D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) Virtual (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (E) (E) (A1) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A2) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=17793070. 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) = -1201.01073071 A.U. after 13 cycles NFock= 13 Conv=0.87D-08 -V/T= 2.0046 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (E) (E) (A1) (A1) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.55555 -77.38945 -24.77680 -24.77680 -24.77679 Alpha occ. eigenvalues -- -24.73027 -9.47552 -7.23850 -7.22960 -7.22960 Alpha occ. eigenvalues -- -6.82177 -4.98727 -4.98727 -4.98383 -1.32055 Alpha occ. eigenvalues -- -1.27251 -1.27251 -1.21830 -0.85952 -0.70936 Alpha occ. eigenvalues -- -0.60987 -0.60987 -0.58052 -0.52411 -0.52411 Alpha occ. eigenvalues -- -0.51726 -0.51726 -0.48064 -0.47731 -0.43032 Alpha occ. eigenvalues -- -0.43032 -0.40545 -0.33861 -0.33861 Alpha virt. eigenvalues -- -0.05223 0.05461 0.05461 0.11630 0.23038 Alpha virt. eigenvalues -- 0.26540 0.28920 0.28920 0.42653 0.45491 Alpha virt. eigenvalues -- 0.45491 0.51626 0.51626 0.53808 0.75543 Alpha virt. eigenvalues -- 0.75543 0.77278 0.84906 0.84906 0.89058 Alpha virt. eigenvalues -- 0.89058 1.10241 1.10241 1.11052 1.11052 Alpha virt. eigenvalues -- 1.13795 1.15605 1.16393 1.20339 1.26169 Alpha virt. eigenvalues -- 1.26169 1.36126 1.36126 1.46368 1.58381 Alpha virt. eigenvalues -- 1.58381 1.66485 1.68417 1.72450 1.72450 Alpha virt. eigenvalues -- 1.75449 1.75650 1.75650 1.80912 1.81657 Alpha virt. eigenvalues -- 1.81657 1.92336 1.98932 2.01666 2.01666 Alpha virt. eigenvalues -- 2.02543 2.02543 2.16971 2.16971 2.57639 Alpha virt. eigenvalues -- 2.80487 2.86214 2.86214 3.45813 4.07690 Alpha virt. eigenvalues -- 4.07690 4.20723 4.43467 4.82857 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (E)--O (E)--O (A1)--O Eigenvalues -- -101.55555 -77.38945 -24.77680 -24.77680 -24.77679 1 1 P 1S 0.00000 0.99627 0.00000 0.00000 0.00002 2 2S -0.00001 0.01420 0.00000 0.00000 -0.00004 3 2PX 0.00000 0.00000 0.00000 0.00019 0.00000 4 2PY 0.00000 0.00000 -0.00019 0.00000 0.00000 5 2PZ -0.00001 -0.00002 0.00000 0.00000 -0.00001 6 3S 0.00003 -0.02681 0.00000 0.00000 0.00038 7 3PX 0.00000 0.00000 0.00000 -0.00105 0.00000 8 3PY 0.00000 0.00000 0.00105 0.00000 0.00000 9 3PZ 0.00009 0.00007 0.00000 0.00000 0.00007 10 4S -0.00029 0.00276 0.00000 0.00000 -0.00314 11 4PX 0.00000 0.00000 0.00000 0.00117 0.00000 12 4PY 0.00000 0.00000 -0.00117 0.00000 0.00000 13 4PZ -0.00013 0.00047 0.00000 0.00000 -0.00026 14 5XX -0.00004 0.00950 -0.00063 0.00000 0.00044 15 5YY -0.00004 0.00950 0.00063 0.00000 0.00044 16 5ZZ 0.00008 0.00942 0.00000 0.00000 -0.00004 17 5XY 0.00000 0.00000 0.00000 0.00073 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00006 0.00000 19 5YZ 0.00000 0.00000 -0.00006 0.00000 0.00000 20 2 F 1S -0.00001 -0.00001 0.81073 0.00000 0.57322 21 2S -0.00006 -0.00009 0.01587 0.00000 0.01088 22 2PX 0.00000 0.00000 0.00000 0.00006 0.00000 23 2PY 0.00001 0.00012 -0.00059 0.00000 -0.00039 24 2PZ -0.00001 0.00001 0.00001 0.00000 0.00000 25 3S 0.00020 0.00062 0.01293 0.00000 0.01033 26 3PX 0.00000 0.00000 0.00000 -0.00025 0.00000 27 3PY -0.00004 -0.00029 0.00057 0.00000 -0.00001 28 3PZ -0.00001 -0.00005 -0.00002 0.00000 0.00002 29 4XX -0.00006 0.00001 -0.00669 0.00000 -0.00496 30 4YY -0.00004 -0.00031 -0.00716 0.00000 -0.00512 31 4ZZ -0.00006 -0.00001 -0.00672 0.00000 -0.00495 32 4XY 0.00000 0.00000 0.00000 0.00007 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3 F 1S 0.00000 -0.00003 0.00000 0.00000 -0.00003 36 2S 0.00000 -0.00021 0.00000 0.00000 -0.00026 37 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 2PZ 0.00000 -0.00009 0.00000 0.00000 0.00001 40 3S 0.00001 0.00110 0.00000 0.00000 0.00122 41 3PX 0.00000 0.00000 0.00000 0.00007 0.00000 42 3PY 0.00000 0.00000 -0.00007 0.00000 0.00000 43 3PZ 0.00001 0.00032 0.00000 0.00000 0.00004 44 4XX 0.00000 -0.00008 0.00007 0.00000 -0.00027 45 4YY 0.00000 -0.00008 -0.00007 0.00000 -0.00027 46 4ZZ -0.00001 -0.00037 0.00000 0.00000 -0.00029 47 4XY 0.00000 0.00000 0.00000 -0.00008 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00016 0.00000 49 4YZ 0.00000 0.00000 -0.00016 0.00000 0.00000 50 4 Cl 1S 0.99600 0.00000 0.00000 0.00000 0.00000 51 2S 0.01517 0.00001 0.00000 0.00000 0.00000 52 2PX 0.00000 0.00000 0.00000 -0.00001 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63 64 65 61 4PY 0.30719 62 4PZ 0.00000 0.13256 63 5XX 0.00000 0.00000 0.00153 64 5YY 0.00000 0.00000 0.00047 0.00153 65 5ZZ 0.00000 0.00000 -0.00048 -0.00048 0.00801 66 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 67 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 5 F 1S 0.00001 0.00003 0.00000 0.00000 0.00000 70 2S -0.00017 -0.00051 0.00000 0.00000 0.00000 71 2PX -0.00025 -0.00123 0.00000 0.00000 0.00000 72 2PY -0.00011 -0.00041 0.00000 0.00000 0.00000 73 2PZ -0.00012 -0.00181 0.00000 0.00000 0.00000 74 3S -0.00097 -0.00313 0.00001 0.00000 -0.00008 75 3PX -0.00119 -0.00512 0.00000 0.00001 -0.00009 76 3PY -0.00074 -0.00171 0.00001 0.00000 -0.00003 77 3PZ -0.00038 -0.00670 0.00005 0.00000 -0.00010 78 4XX -0.00011 -0.00018 0.00000 0.00000 0.00000 79 4YY 0.00000 -0.00006 0.00000 0.00000 0.00000 80 4ZZ 0.00006 0.00017 0.00000 0.00000 0.00000 81 4XY 0.00000 -0.00002 0.00000 0.00000 0.00000 82 4XZ 0.00003 -0.00004 0.00000 0.00000 0.00000 83 4YZ 0.00001 -0.00001 0.00000 0.00000 0.00000 84 6 F 1S 0.00001 0.00003 0.00000 0.00000 0.00000 85 2S -0.00017 -0.00051 0.00000 0.00000 0.00000 86 2PX -0.00025 -0.00123 0.00000 0.00000 0.00000 87 2PY -0.00011 -0.00041 0.00000 0.00000 0.00000 88 2PZ -0.00012 -0.00181 0.00000 0.00000 0.00000 89 3S -0.00097 -0.00313 0.00001 0.00000 -0.00008 90 3PX -0.00119 -0.00512 0.00000 0.00001 -0.00009 91 3PY -0.00074 -0.00171 0.00001 0.00000 -0.00003 92 3PZ -0.00038 -0.00670 0.00005 0.00000 -0.00010 93 4XX -0.00011 -0.00018 0.00000 0.00000 0.00000 94 4YY 0.00000 -0.00006 0.00000 0.00000 0.00000 95 4ZZ 0.00006 0.00017 0.00000 0.00000 0.00000 96 4XY 0.00000 -0.00002 0.00000 0.00000 0.00000 97 4XZ 0.00003 -0.00004 0.00000 0.00000 0.00000 98 4YZ 0.00001 -0.00001 0.00000 0.00000 0.00000 66 67 68 69 70 66 5XY 0.00008 67 5XZ 0.00000 0.00149 68 5YZ 0.00000 0.00000 0.00149 69 5 F 1S 0.00000 0.00000 0.00000 2.08468 70 2S 0.00000 0.00000 0.00000 -0.05246 0.57086 71 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S 0.00000 -0.00003 -0.00001 -0.03761 0.42182 75 3PX 0.00000 0.00002 0.00001 0.00000 0.00000 76 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 77 3PZ 0.00003 0.00017 0.00006 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 -0.00062 0.01047 79 4YY 0.00000 0.00000 0.00000 -0.00053 0.00693 80 4ZZ 0.00000 0.00000 0.00000 -0.00046 0.00388 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 6 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 87 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 3S 0.00000 -0.00003 -0.00001 0.00000 0.00001 90 3PX 0.00000 0.00002 0.00001 0.00000 0.00001 91 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 92 3PZ 0.00003 0.00017 0.00006 0.00000 0.00000 93 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 2PX 0.72678 72 2PY 0.00000 0.79538 73 2PZ 0.00000 0.00000 0.88463 74 3S 0.00000 0.00000 0.00000 0.62254 75 3PX 0.22402 0.00000 0.00000 0.00000 0.28034 76 3PY 0.00000 0.26444 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.30207 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 0.00667 0.00000 79 4YY 0.00000 0.00000 0.00000 0.00428 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00124 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 6 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 0.00001 0.00001 86 2PX 0.00000 0.00000 0.00000 -0.00004 -0.00016 87 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 3S -0.00004 0.00000 0.00000 -0.00002 -0.00083 90 3PX -0.00016 0.00000 0.00000 -0.00083 -0.00195 91 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 92 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XX 0.00000 0.00000 0.00000 -0.00001 0.00017 94 4YY 0.00000 0.00000 0.00000 0.00001 0.00003 95 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 3PY 0.35468 77 3PZ 0.00000 0.41443 78 4XX 0.00000 0.00000 0.00516 79 4YY 0.00000 0.00000 0.00039 0.00284 80 4ZZ 0.00000 0.00000 0.00036 0.00035 0.00109 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 6 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 87 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 3S 0.00000 0.00000 -0.00001 0.00001 0.00000 90 3PX 0.00000 0.00000 0.00017 0.00003 0.00001 91 3PY -0.00004 0.00000 0.00000 0.00000 0.00000 92 3PZ 0.00000 -0.00017 0.00000 0.00000 0.00000 93 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 4XY 0.00147 82 4XZ 0.00000 0.00143 83 4YZ 0.00000 0.00000 0.00050 84 6 F 1S 0.00000 0.00000 0.00000 2.08468 85 2S 0.00000 0.00000 0.00000 -0.05246 0.57086 86 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 87 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 3S 0.00000 0.00000 0.00000 -0.03761 0.42182 90 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 91 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 92 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 93 4XX 0.00000 0.00000 0.00000 -0.00062 0.01047 94 4YY 0.00000 0.00000 0.00000 -0.00053 0.00693 95 4ZZ 0.00000 0.00000 0.00000 -0.00046 0.00388 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 2PX 0.72678 87 2PY 0.00000 0.79538 88 2PZ 0.00000 0.00000 0.88463 89 3S 0.00000 0.00000 0.00000 0.62254 90 3PX 0.22402 0.00000 0.00000 0.00000 0.28034 91 3PY 0.00000 0.26444 0.00000 0.00000 0.00000 92 3PZ 0.00000 0.00000 0.30207 0.00000 0.00000 93 4XX 0.00000 0.00000 0.00000 0.00667 0.00000 94 4YY 0.00000 0.00000 0.00000 0.00428 0.00000 95 4ZZ 0.00000 0.00000 0.00000 0.00124 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 3PY 0.35468 92 3PZ 0.00000 0.41443 93 4XX 0.00000 0.00000 0.00516 94 4YY 0.00000 0.00000 0.00039 0.00284 95 4ZZ 0.00000 0.00000 0.00036 0.00035 0.00109 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 96 4XY 0.00147 97 4XZ 0.00000 0.00143 98 4YZ 0.00000 0.00000 0.00050 Gross orbital populations: 1 1 1 P 1S 1.99855 2 2S 1.98898 3 2PX 1.98919 4 2PY 1.98919 5 2PZ 1.98966 6 3S 1.10014 7 3PX 0.55971 8 3PY 0.55971 9 3PZ 0.68300 10 4S -0.01070 11 4PX 0.12095 12 4PY 0.12095 13 4PZ 0.06947 14 5XX 0.04527 15 5YY 0.04527 16 5ZZ 0.13160 17 5XY 0.11839 18 5XZ 0.07177 19 5YZ 0.07177 20 2 F 1S 1.99307 21 2S 0.96518 22 2PX 1.13283 23 2PY 0.97835 24 2PZ 1.19562 25 3S 0.91833 26 3PX 0.72613 27 3PY 0.54646 28 3PZ 0.72932 29 4XX 0.01289 30 4YY 0.04529 31 4ZZ 0.01084 32 4XY 0.00478 33 4XZ 0.00018 34 4YZ 0.00383 35 3 F 1S 1.99295 36 2S 0.96139 37 2PX 1.16824 38 2PY 1.16824 39 2PZ 0.98185 40 3S 0.90474 41 3PX 0.74672 42 3PY 0.74672 43 3PZ 0.56367 44 4XX 0.01411 45 4YY 0.01411 46 4ZZ 0.04596 47 4XY 0.00040 48 4XZ 0.00335 49 4YZ 0.00335 50 4 Cl 1S 1.99865 51 2S 1.98824 52 2PX 1.99231 53 2PY 1.99231 54 2PZ 1.98885 55 3S 1.46451 56 3PX 1.31274 57 3PY 1.31274 58 3PZ 1.00847 59 4S 0.56020 60 4PX 0.64879 61 4PY 0.64879 62 4PZ 0.35714 63 5XX -0.02132 64 5YY -0.02132 65 5ZZ 0.01554 66 5XY 0.00017 67 5XZ 0.00263 68 5YZ 0.00263 69 5 F 1S 1.99307 70 2S 0.96518 71 2PX 1.01697 72 2PY 1.09421 73 2PZ 1.19562 74 3S 0.91833 75 3PX 0.59138 76 3PY 0.68121 77 3PZ 0.72932 78 4XX 0.03685 79 4YY 0.02065 80 4ZZ 0.01084 81 4XY 0.00546 82 4XZ 0.00292 83 4YZ 0.00109 84 6 F 1S 1.99307 85 2S 0.96518 86 2PX 1.01697 87 2PY 1.09421 88 2PZ 1.19562 89 3S 0.91833 90 3PX 0.59138 91 3PY 0.68121 92 3PZ 0.72932 93 4XX 0.03685 94 4YY 0.02065 95 4ZZ 0.01084 96 4XY 0.00546 97 4XZ 0.00292 98 4YZ 0.00109 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 12.171383 0.295612 0.313641 0.271010 0.295612 0.295612 2 F 0.295612 9.057287 -0.036817 -0.045366 -0.003809 -0.003809 3 F 0.313641 -0.036817 9.114046 -0.001458 -0.036817 -0.036817 4 Cl 0.271010 -0.045366 -0.001458 17.118599 -0.045366 -0.045366 5 F 0.295612 -0.003809 -0.036817 -0.045366 9.057287 -0.003809 6 F 0.295612 -0.003809 -0.036817 -0.045366 -0.003809 9.057287 Mulliken charges: 1 1 P 1.357129 2 F -0.263098 3 F -0.315779 4 Cl -0.252055 5 F -0.263098 6 F -0.263098 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 1.357129 2 F -0.263098 3 F -0.315779 4 Cl -0.252055 5 F -0.263098 6 F -0.263098 Electronic spatial extent (au): = 666.2754 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.3940 Tot= 0.3940 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.0742 YY= -44.0742 ZZ= -47.6697 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1985 YY= 1.1985 ZZ= -2.3970 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -2.0100 ZZZ= -11.7158 XYY= 0.0000 XXY= 2.0100 XXZ= -6.1584 XZZ= 0.0000 YZZ= 0.0000 YYZ= -6.1584 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -141.1830 YYYY= -141.1830 ZZZZ= -398.0118 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.6617 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -47.0610 XXZZ= -91.2532 YYZZ= -91.2532 XXYZ= -0.6617 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.640258282645D+02 E-N=-3.782966977069D+03 KE= 1.195519339169D+03 Symmetry A' KE= 1.006881483593D+03 Symmetry A" KE= 1.886378555755D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -101.555550 136.906615 2 (A1)--O -77.389452 106.048114 3 (E)--O -24.776796 37.080412 4 (E)--O -24.776796 37.080412 5 (A1)--O -24.776788 37.078607 6 (A1)--O -24.730274 37.078711 7 (A1)--O -9.475521 21.543690 8 (A1)--O -7.238499 20.534647 9 (E)--O -7.229597 20.551500 10 (E)--O -7.229597 20.551500 11 (A1)--O -6.821767 15.713440 12 (E)--O -4.987269 14.723743 13 (E)--O -4.987269 14.723743 14 (A1)--O -4.983834 14.726824 15 (A1)--O -1.320549 3.412698 16 (E)--O -1.272514 3.809719 17 (E)--O -1.272514 3.809719 18 (A1)--O -1.218303 3.918019 19 (A1)--O -0.859525 2.997395 20 (A1)--O -0.709364 3.312038 21 (E)--O -0.609866 3.046489 22 (E)--O -0.609866 3.046489 23 (A1)--O -0.580517 2.920095 24 (E)--O -0.524106 2.906699 25 (E)--O -0.524106 2.906699 26 (E)--O -0.517263 2.982754 27 (E)--O -0.517263 2.982754 28 (A2)--O -0.480641 3.308045 29 (A1)--O -0.477310 3.271648 30 (E)--O -0.430317 3.419884 31 (E)--O -0.430317 3.419884 32 (A1)--O -0.405449 2.967317 33 (E)--O -0.338607 2.489683 34 (E)--O -0.338607 2.489683 35 (A1)--V -0.052232 3.987712 36 (E)--V 0.054609 2.888687 37 (E)--V 0.054609 2.888687 38 (A1)--V 0.116299 3.005924 39 (A1)--V 0.230375 2.221477 40 (A1)--V 0.265402 1.927475 41 (E)--V 0.289197 2.219780 42 (E)--V 0.289197 2.219780 43 (A1)--V 0.426531 2.606433 44 (E)--V 0.454914 2.916178 45 (E)--V 0.454914 2.916178 46 (E)--V 0.516261 2.361561 47 (E)--V 0.516261 2.361561 48 (A1)--V 0.538083 2.311187 49 (E)--V 0.755430 3.302477 50 (E)--V 0.755430 3.302477 51 (A1)--V 0.772784 3.255169 52 (E)--V 0.849060 2.652210 53 (E)--V 0.849060 2.652210 54 (E)--V 0.890581 2.729718 55 (E)--V 0.890581 2.729718 56 (E)--V 1.102413 4.029082 57 (E)--V 1.102413 4.029082 58 (E)--V 1.110519 3.877703 59 (E)--V 1.110519 3.877703 60 (A1)--V 1.137947 3.888501 61 (A1)--V 1.156048 4.248140 62 (A2)--V 1.163931 4.696063 63 (A1)--V 1.203391 3.013916 64 (E)--V 1.261686 4.346710 65 (E)--V 1.261686 4.346710 66 (E)--V 1.361263 4.258239 67 (E)--V 1.361263 4.258239 68 (A1)--V 1.463675 4.210594 69 (E)--V 1.583806 3.319655 70 (E)--V 1.583806 3.319655 71 (A1)--V 1.664854 3.260839 72 (A2)--V 1.684169 2.827620 73 (E)--V 1.724501 2.809965 74 (E)--V 1.724501 2.809965 75 (A2)--V 1.754486 2.802238 76 (E)--V 1.756500 2.926995 77 (E)--V 1.756500 2.926995 78 (A1)--V 1.809116 3.540982 79 (E)--V 1.816570 2.893548 80 (E)--V 1.816570 2.893548 81 (A1)--V 1.923361 3.461287 82 (A1)--V 1.989316 3.670586 83 (E)--V 2.016656 3.599065 84 (E)--V 2.016656 3.599065 85 (E)--V 2.025428 3.361341 86 (E)--V 2.025428 3.361341 87 (E)--V 2.169711 3.806939 88 (E)--V 2.169711 3.806939 89 (A1)--V 2.576391 6.273662 90 (A1)--V 2.804873 5.825517 91 (E)--V 2.862142 5.680833 92 (E)--V 2.862142 5.680833 93 (A1)--V 3.458128 10.114089 94 (E)--V 4.076901 11.770843 95 (E)--V 4.076901 11.770843 96 (A1)--V 4.207234 14.380951 97 (A1)--V 4.434666 12.925556 98 (A1)--V 4.828568 13.335582 Total kinetic energy from orbitals= 1.195519339169D+03 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/402316/Gau-28305.EIn" output file "/scratch/webmo-13362/402316/Gau-28305.EOu" message file "/scratch/webmo-13362/402316/Gau-28305.EMs" fchk file "/scratch/webmo-13362/402316/Gau-28305.EFC" mat. el file "/scratch/webmo-13362/402316/Gau-28305.EUF" Writing Wrt12E file "/scratch/webmo-13362/402316/Gau-28305.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 4851 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** 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 ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2017 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: PClF4 (axial) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 P 1 s Cor( 1s) 2.00000 -73.77143 2 P 1 s Cor( 2s) 1.99999 -10.43966 3 P 1 s Val( 3s) 0.85340 -0.40491 4 P 1 s Ryd( 4s) 0.00180 0.89536 5 P 1 s Ryd( 5s) 0.00004 2.73339 6 P 1 px Cor( 2p) 1.99998 -4.98722 7 P 1 px Val( 3p) 0.45609 -0.09008 8 P 1 px Ryd( 4p) 0.01118 0.30666 9 P 1 py Cor( 2p) 1.99998 -4.98722 10 P 1 py Val( 3p) 0.45609 -0.09008 11 P 1 py Ryd( 4p) 0.01118 0.30666 12 P 1 pz Cor( 2p) 1.99999 -4.98379 13 P 1 pz Val( 3p) 0.58904 -0.09883 14 P 1 pz Ryd( 4p) 0.01186 0.33359 15 P 1 dxy Ryd( 3d) 0.01994 0.87771 16 P 1 dxz Ryd( 3d) 0.01906 0.64903 17 P 1 dyz Ryd( 3d) 0.01906 0.64903 18 P 1 dx2y2 Ryd( 3d) 0.01994 0.87771 19 P 1 dz2 Ryd( 3d) 0.03554 0.92769 20 F 2 s Cor( 1s) 2.00000 -24.77672 21 F 2 s Val( 2s) 1.91121 -1.16228 22 F 2 s Ryd( 3s) 0.00121 1.78160 23 F 2 s Ryd( 4s) 0.00003 3.98644 24 F 2 px Val( 2p) 1.90993 -0.48052 25 F 2 px Ryd( 3p) 0.00003 1.30223 26 F 2 py Val( 2p) 1.73268 -0.51741 27 F 2 py Ryd( 3p) 0.00024 1.68231 28 F 2 pz Val( 2p) 1.96367 -0.48046 29 F 2 pz Ryd( 3p) 0.00038 1.30022 30 F 2 dxy Ryd( 3d) 0.00293 1.88957 31 F 2 dxz Ryd( 3d) 0.00004 1.76334 32 F 2 dyz Ryd( 3d) 0.00266 1.88142 33 F 2 dx2y2 Ryd( 3d) 0.00383 2.16457 34 F 2 dz2 Ryd( 3d) 0.00148 1.91570 35 F 3 s Cor( 1s) 2.00000 -24.73015 36 F 3 s Val( 2s) 1.90913 -1.12103 37 F 3 s Ryd( 3s) 0.00080 2.06411 38 F 3 s Ryd( 4s) 0.00021 3.53292 39 F 3 px Val( 2p) 1.94994 -0.44248 40 F 3 px Ryd( 3p) 0.00033 1.28672 41 F 3 py Val( 2p) 1.94994 -0.44248 42 F 3 py Ryd( 3p) 0.00033 1.28672 43 F 3 pz Val( 2p) 1.74597 -0.47463 44 F 3 pz Ryd( 3p) 0.00026 1.87555 45 F 3 dxy Ryd( 3d) 0.00007 1.81578 46 F 3 dxz Ryd( 3d) 0.00249 1.90677 47 F 3 dyz Ryd( 3d) 0.00249 1.90677 48 F 3 dx2y2 Ryd( 3d) 0.00007 1.81578 49 F 3 dz2 Ryd( 3d) 0.00495 2.30157 50 Cl 4 s Cor( 1s) 2.00000 -101.46377 51 Cl 4 s Cor( 2s) 1.99999 -9.56687 52 Cl 4 s Val( 3s) 1.92591 -0.78251 53 Cl 4 s Ryd( 4s) 0.00018 0.89854 54 Cl 4 s Ryd( 5s) 0.00002 4.12828 55 Cl 4 px Cor( 2p) 2.00000 -7.22958 56 Cl 4 px Val( 3p) 1.96376 -0.33905 57 Cl 4 px Ryd( 4p) 0.00053 0.48509 58 Cl 4 py Cor( 2p) 2.00000 -7.22958 59 Cl 4 py Val( 3p) 1.96376 -0.33905 60 Cl 4 py Ryd( 4p) 0.00053 0.48509 61 Cl 4 pz Cor( 2p) 1.99999 -7.23850 62 Cl 4 pz Val( 3p) 1.47247 -0.33723 63 Cl 4 pz Ryd( 4p) 0.00105 0.58807 64 Cl 4 dxy Ryd( 3d) 0.00008 0.85479 65 Cl 4 dxz Ryd( 3d) 0.00157 0.86204 66 Cl 4 dyz Ryd( 3d) 0.00157 0.86204 67 Cl 4 dx2y2 Ryd( 3d) 0.00008 0.85479 68 Cl 4 dz2 Ryd( 3d) 0.00641 0.98963 69 F 5 s Cor( 1s) 2.00000 -24.77672 70 F 5 s Val( 2s) 1.91121 -1.16228 71 F 5 s Ryd( 3s) 0.00121 1.78160 72 F 5 s Ryd( 4s) 0.00003 3.98644 73 F 5 px Val( 2p) 1.77699 -0.50819 74 F 5 px Ryd( 3p) 0.00019 1.58729 75 F 5 py Val( 2p) 1.86562 -0.48974 76 F 5 py Ryd( 3p) 0.00008 1.39725 77 F 5 pz Val( 2p) 1.96367 -0.48046 78 F 5 pz Ryd( 3p) 0.00038 1.30022 79 F 5 dxy Ryd( 3d) 0.00360 2.09582 80 F 5 dxz Ryd( 3d) 0.00201 1.85190 81 F 5 dyz Ryd( 3d) 0.00070 1.79286 82 F 5 dx2y2 Ryd( 3d) 0.00316 1.95832 83 F 5 dz2 Ryd( 3d) 0.00148 1.91570 84 F 6 s Cor( 1s) 2.00000 -24.77672 85 F 6 s Val( 2s) 1.91121 -1.16228 86 F 6 s Ryd( 3s) 0.00121 1.78160 87 F 6 s Ryd( 4s) 0.00003 3.98644 88 F 6 px Val( 2p) 1.77699 -0.50819 89 F 6 px Ryd( 3p) 0.00019 1.58729 90 F 6 py Val( 2p) 1.86562 -0.48974 91 F 6 py Ryd( 3p) 0.00008 1.39725 92 F 6 pz Val( 2p) 1.96367 -0.48046 93 F 6 pz Ryd( 3p) 0.00038 1.30022 94 F 6 dxy Ryd( 3d) 0.00360 2.09582 95 F 6 dxz Ryd( 3d) 0.00201 1.85190 96 F 6 dyz Ryd( 3d) 0.00070 1.79286 97 F 6 dx2y2 Ryd( 3d) 0.00316 1.95832 98 F 6 dz2 Ryd( 3d) 0.00148 1.91570 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- P 1 2.49585 9.99995 2.35461 0.14959 12.50415 F 2 -0.53033 2.00000 7.51750 0.01284 9.53033 F 3 -0.56696 2.00000 7.55497 0.01199 9.56696 Cl 4 -0.33789 9.99998 7.32589 0.01202 17.33789 F 5 -0.53033 2.00000 7.51750 0.01284 9.53033 F 6 -0.53033 2.00000 7.51750 0.01284 9.53033 ==================================================================== * Total * 0.00000 27.99992 39.78797 0.21212 68.00000 Natural Population --------------------------------------------------------- Core 27.99992 ( 99.9997% of 28) Valence 39.78797 ( 99.4699% of 40) Natural Minimal Basis 67.78788 ( 99.6881% of 68) Natural Rydberg Basis 0.21212 ( 0.3119% of 68) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- P 1 [core]3s( 0.85)3p( 1.50)3d( 0.11)4p( 0.03) F 2 [core]2s( 1.91)2p( 5.61)3d( 0.01) F 3 [core]2s( 1.91)2p( 5.65)3d( 0.01) Cl 4 [core]3s( 1.93)3p( 5.40)3d( 0.01) F 5 [core]2s( 1.91)2p( 5.61)3d( 0.01) F 6 [core]2s( 1.91)2p( 5.61)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 66.59694 1.40306 14 4 0 16 1 5 2 2 1.89 67.07620 0.92380 14 5 0 15 0 5 3 2 1.75 67.07620 0.92380 14 5 0 15 0 5 4 2 1.67 66.95234 1.04766 14 4 0 16 0 4 5 2 1.66 66.07049 1.92951 14 1 0 19 0 4 6 2 1.41 65.48500 2.51500 14 0 0 20 0 4 7 2 1.89 67.07620 0.92380 14 5 0 15 0 5 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 27.99992 (100.000% of 28) Valence Lewis 39.07628 ( 97.691% of 40) ================== ============================= Total Lewis 67.07620 ( 98.641% of 68) ----------------------------------------------------- Valence non-Lewis 0.77393 ( 1.138% of 68) Rydberg non-Lewis 0.14987 ( 0.220% of 68) ================== ============================= Total non-Lewis 0.92380 ( 1.359% of 68) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (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 2. (1.99999) 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 3. (1.99998) 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 4. (1.99998) 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 5. (1.99999) 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 6. (2.00000) 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 7. (2.00000) CR ( 1) F 3 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 8. (2.00000) CR ( 1)Cl 4 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 9. (1.99999) CR ( 2)Cl 4 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 10. (2.00000) CR ( 3)Cl 4 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 11. (2.00000) CR ( 4)Cl 4 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 12. (1.99999) CR ( 5)Cl 4 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 13. (2.00000) CR ( 1) F 5 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 14. (2.00000) CR ( 1) F 6 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 15. (1.98830) LP ( 1) F 2 s( 75.90%)p 0.32( 24.09%)d 0.00( 0.01%) 0.0000 0.8712 -0.0010 -0.0008 0.0000 0.0000 0.4823 -0.0058 0.0908 0.0000 0.0000 0.0000 -0.0032 0.0102 0.0053 16. (1.96611) LP ( 2) F 2 s( 0.74%)p99.99( 99.13%)d 0.17( 0.13%) 0.0000 0.0860 -0.0003 -0.0002 0.0000 0.0000 0.0323 0.0000 -0.9951 -0.0016 0.0000 0.0000 0.0359 0.0003 -0.0008 17. (1.91284) LP ( 3) F 2 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 0.0000 0.0000 0.0000 0.0000 0.9992 0.0031 0.0000 0.0000 0.0000 0.0000 -0.0389 0.0006 0.0000 0.0000 0.0000 18. (1.98961) LP ( 1) F 3 s( 74.91%)p 0.33( 25.07%)d 0.00( 0.02%) 0.0000 0.8655 -0.0006 0.0008 0.0000 0.0000 0.0000 0.0000 -0.5007 0.0045 0.0000 0.0000 0.0000 0.0000 -0.0125 19. (1.95237) LP ( 2) F 3 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 0.9709 0.0022 0.2370 0.0005 0.0000 0.0000 0.0011 0.0342 0.0084 0.0003 0.0000 20. (1.95237) LP ( 3) F 3 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 -0.2370 -0.0005 0.9709 0.0022 0.0000 0.0000 -0.0003 -0.0084 0.0342 0.0011 0.0000 21. (1.99246) LP ( 1)Cl 4 s( 88.59%)p 0.13( 11.41%)d 0.00( 0.00%) 0.0000 0.0000 0.9412 0.0010 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3377 -0.0057 0.0000 0.0000 0.0000 0.0000 -0.0053 22. (1.96496) LP ( 2)Cl 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0087 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0012 -0.0231 0.0000 0.0000 0.0000 23. (1.96496) LP ( 3)Cl 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0087 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0231 0.0012 0.0000 24. (1.98830) LP ( 1) F 5 s( 75.90%)p 0.32( 24.09%)d 0.00( 0.01%) 0.0000 0.8712 -0.0010 -0.0008 -0.4177 0.0050 -0.2411 0.0029 0.0908 0.0000 -0.0089 0.0027 0.0016 -0.0051 0.0053 25. (1.96611) LP ( 2) F 5 s( 0.74%)p99.99( 99.13%)d 0.17( 0.13%) 0.0000 0.0860 -0.0003 -0.0002 -0.0280 0.0000 -0.0162 0.0000 -0.9951 -0.0016 -0.0003 -0.0311 -0.0180 -0.0002 -0.0008 26. (1.91284) LP ( 3) F 5 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 0.0000 0.0000 0.0000 0.0000 -0.4996 -0.0016 0.8654 0.0027 0.0000 0.0000 0.0194 -0.0003 0.0006 -0.0337 0.0000 27. (1.98830) LP ( 1) F 6 s( 75.90%)p 0.32( 24.09%)d 0.00( 0.01%) 0.0000 0.8712 -0.0010 -0.0008 0.4177 -0.0050 -0.2411 0.0029 0.0908 0.0000 0.0089 -0.0027 0.0016 -0.0051 0.0053 28. (1.96611) LP ( 2) F 6 s( 0.74%)p99.99( 99.13%)d 0.17( 0.13%) 0.0000 0.0860 -0.0003 -0.0002 0.0280 0.0000 -0.0162 0.0000 -0.9951 -0.0016 0.0003 0.0311 -0.0180 -0.0002 -0.0008 29. (1.91284) LP ( 3) F 6 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 0.0000 0.0000 0.0000 0.0000 0.4996 0.0016 0.8654 0.0027 0.0000 0.0000 -0.0194 0.0003 0.0006 -0.0337 0.0000 30. (1.95057) BD ( 1) P 1- F 2 ( 16.30%) 0.4037* P 1 s( 20.70%)p 3.16( 65.37%)d 0.67( 13.93%) 0.0000 0.0000 0.4549 0.0004 -0.0060 0.0000 0.0000 0.0000 0.0000 0.8060 0.0565 0.0000 -0.0270 -0.0107 0.0000 0.0000 0.0082 -0.1174 -0.3542 ( 83.70%) 0.9149* F 2 s( 23.33%)p 3.27( 76.37%)d 0.01( 0.30%) 0.0000 0.4830 -0.0018 0.0019 0.0000 0.0000 -0.8738 0.0037 0.0133 0.0015 0.0000 0.0000 -0.0018 -0.0467 -0.0286 31. (1.91381) BD ( 1) P 1- F 3 ( 13.56%) 0.3682* P 1 s( 17.67%)p 2.67( 47.19%)d 1.99( 35.14%) 0.0000 0.0000 0.4200 -0.0142 0.0072 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6857 -0.0415 0.0000 0.0000 0.0000 0.0000 0.5928 ( 86.44%) 0.9297* F 3 s( 25.06%)p 2.98( 74.66%)d 0.01( 0.27%) 0.0000 0.5006 -0.0017 -0.0024 0.0000 0.0000 0.0000 0.0000 0.8641 -0.0045 0.0000 0.0000 0.0000 0.0000 0.0522 32. (1.89230) BD ( 1) P 1-Cl 4 ( 27.25%) 0.5220* P 1 s( 20.30%)p 2.59( 52.55%)d 1.34( 27.15%) 0.0000 0.0000 0.4502 0.0147 0.0090 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7222 0.0628 0.0000 0.0000 0.0000 0.0000 0.5211 ( 72.75%) 0.8529*Cl 4 s( 11.38%)p 7.75( 88.16%)d 0.04( 0.46%) 0.0000 0.0000 0.3373 -0.0059 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9386 0.0255 0.0000 0.0000 0.0000 0.0000 0.0679 33. (1.95057) BD ( 1) P 1- F 5 ( 16.30%) 0.4037* P 1 s( 20.70%)p 3.16( 65.37%)d 0.67( 13.93%) 0.0000 0.0000 0.4549 0.0004 -0.0060 0.0000 -0.6980 -0.0489 0.0000 -0.4030 -0.0282 0.0000 -0.0270 -0.0107 0.1017 -0.0071 -0.0041 0.0587 -0.3542 ( 83.70%) 0.9149* F 5 s( 23.33%)p 3.27( 76.37%)d 0.01( 0.30%) 0.0000 0.4830 -0.0018 0.0019 0.7567 -0.0032 0.4369 -0.0018 0.0133 0.0015 0.0405 0.0015 0.0009 0.0234 -0.0286 34. (1.95057) BD ( 1) P 1- F 6 ( 16.30%) 0.4037* P 1 s( 20.70%)p 3.16( 65.37%)d 0.67( 13.93%) 0.0000 0.0000 0.4549 0.0004 -0.0060 0.0000 0.6980 0.0489 0.0000 -0.4030 -0.0282 0.0000 -0.0270 -0.0107 -0.1017 0.0071 -0.0041 0.0587 -0.3542 ( 83.70%) 0.9149* F 6 s( 23.33%)p 3.27( 76.37%)d 0.01( 0.30%) 0.0000 0.4830 -0.0018 0.0019 -0.7567 0.0032 0.4369 -0.0018 0.0133 0.0015 -0.0405 -0.0015 0.0009 0.0234 -0.0286 ---------------- non-Lewis ---------------------------------------------------- 35. (0.17398) BD*( 1) P 1- F 2 ( 83.70%) 0.9149* P 1 s( 20.70%)p 3.16( 65.37%)d 0.67( 13.93%) 0.0000 0.0000 0.4549 0.0004 -0.0060 0.0000 0.0000 0.0000 0.0000 0.8060 0.0565 0.0000 -0.0270 -0.0107 0.0000 0.0000 0.0082 -0.1174 -0.3542 ( 16.30%) -0.4037* F 2 s( 23.33%)p 3.27( 76.37%)d 0.01( 0.30%) 0.0000 0.4830 -0.0018 0.0019 0.0000 0.0000 -0.8738 0.0037 0.0133 0.0015 0.0000 0.0000 -0.0018 -0.0467 -0.0286 36. (0.11853) BD*( 1) P 1- F 3 ( 86.44%) 0.9297* P 1 s( 17.67%)p 2.67( 47.19%)d 1.99( 35.14%) 0.0000 0.0000 0.4200 -0.0142 0.0072 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6857 -0.0415 0.0000 0.0000 0.0000 0.0000 0.5928 ( 13.56%) -0.3682* F 3 s( 25.06%)p 2.98( 74.66%)d 0.01( 0.27%) 0.0000 0.5006 -0.0017 -0.0024 0.0000 0.0000 0.0000 0.0000 0.8641 -0.0045 0.0000 0.0000 0.0000 0.0000 0.0522 37. (0.13345) BD*( 1) P 1-Cl 4 ( 72.75%) 0.8529* P 1 s( 20.30%)p 2.59( 52.55%)d 1.34( 27.15%) 0.0000 0.0000 0.4502 0.0147 0.0090 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7222 0.0628 0.0000 0.0000 0.0000 0.0000 0.5211 ( 27.25%) -0.5220*Cl 4 s( 11.38%)p 7.75( 88.16%)d 0.04( 0.46%) 0.0000 0.0000 0.3373 -0.0059 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9386 0.0255 0.0000 0.0000 0.0000 0.0000 0.0679 38. (0.17398) BD*( 1) P 1- F 5 ( 83.70%) 0.9149* P 1 s( 20.70%)p 3.16( 65.37%)d 0.67( 13.93%) 0.0000 0.0000 0.4549 0.0004 -0.0060 0.0000 -0.6980 -0.0489 0.0000 -0.4030 -0.0282 0.0000 -0.0270 -0.0107 0.1017 -0.0071 -0.0041 0.0587 -0.3542 ( 16.30%) -0.4037* F 5 s( 23.33%)p 3.27( 76.37%)d 0.01( 0.30%) 0.0000 0.4830 -0.0018 0.0019 0.7567 -0.0032 0.4369 -0.0018 0.0133 0.0015 0.0405 0.0015 0.0009 0.0234 -0.0286 39. (0.17398) BD*( 1) P 1- F 6 ( 83.70%) 0.9149* P 1 s( 20.70%)p 3.16( 65.37%)d 0.67( 13.93%) 0.0000 0.0000 0.4549 0.0004 -0.0060 0.0000 0.6980 0.0489 0.0000 -0.4030 -0.0282 0.0000 -0.0270 -0.0107 -0.1017 0.0071 -0.0041 0.0587 -0.3542 ( 16.30%) -0.4037* F 6 s( 23.33%)p 3.27( 76.37%)d 0.01( 0.30%) 0.0000 0.4830 -0.0018 0.0019 -0.7567 0.0032 0.4369 -0.0018 0.0133 0.0015 -0.0405 -0.0015 0.0009 0.0234 -0.0286 40. (0.03954) RY ( 1) P 1 s( 0.00%)p 1.00( 31.75%)d 2.15( 68.25%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1584 -0.5407 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8215 -0.0874 0.0000 0.0000 0.0000 41. (0.03954) RY ( 2) P 1 s( 0.00%)p 1.00( 31.75%)d 2.15( 68.25%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1584 -0.5407 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0874 0.8215 0.0000 42. (0.01899) RY ( 3) P 1 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0050 -0.0070 0.0000 0.0000 0.0000 0.0000 0.0000 0.9949 0.1003 0.0000 43. (0.01899) RY ( 4) P 1 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0050 -0.0070 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1003 0.9949 0.0000 0.0000 0.0000 44. (0.01223) RY ( 5) P 1 s( 4.68%)p20.34( 95.28%)d 0.01( 0.04%) 0.0000 0.0000 0.0035 0.2162 0.0095 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0775 0.9730 0.0000 0.0000 0.0000 0.0000 -0.0190 45. (0.00422) RY ( 6) P 1 s( 0.00%)p 1.00( 70.32%)d 0.42( 29.68%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0208 0.8383 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0489 0.5426 0.0000 46. (0.00422) RY ( 7) P 1 s( 0.00%)p 1.00( 70.32%)d 0.42( 29.68%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0208 0.8383 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5426 -0.0489 0.0000 0.0000 0.0000 47. (0.00120) RY ( 8) P 1 s( 95.32%)p 0.05( 4.68%)d 0.00( 0.00%) 0.0000 0.0000 -0.0021 0.9750 -0.0497 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0036 -0.2163 0.0000 0.0000 0.0000 0.0000 0.0062 48. (0.00003) RY ( 9) P 1 s( 99.94%)p 0.00( 0.04%)d 0.00( 0.02%) 49. (0.00137) RY ( 1) F 2 s( 88.72%)p 0.12( 10.91%)d 0.00( 0.37%) 0.0000 0.0015 0.9418 -0.0127 0.0000 0.0000 -0.0055 -0.2966 0.0004 0.1455 0.0000 0.0000 0.0281 0.0470 0.0261 50. (0.00040) RY ( 2) F 2 s( 2.90%)p28.30( 82.17%)d 5.14( 14.93%) 0.0000 0.0034 0.1392 0.0982 0.0000 0.0000 -0.0082 0.0459 0.0125 -0.9052 0.0000 0.0000 0.3120 0.0141 0.2275 51. (0.00009) RY ( 3) F 2 s( 11.43%)p 1.65( 18.83%)d 6.10( 69.73%) 52. (0.00007) RY ( 4) F 2 s( 2.11%)p16.43( 34.59%)d30.06( 63.30%) 53. (0.00005) RY ( 5) F 2 s( 0.00%)p 1.00( 10.30%)d 8.71( 89.70%) 54. (0.00003) RY ( 6) F 2 s( 0.00%)p 1.00( 0.08%)d99.99( 99.92%) 55. (0.00003) RY ( 7) F 2 s( 20.81%)p 1.93( 40.13%)d 1.88( 39.06%) 56. (0.00001) RY ( 8) F 2 s( 66.90%)p 0.04( 2.51%)d 0.46( 30.59%) 57. (0.00001) RY ( 9) F 2 s( 0.00%)p 1.00( 89.78%)d 0.11( 10.22%) 58. (0.00000) RY (10) F 2 s( 7.16%)p 1.57( 11.27%)d11.40( 81.57%) 59. (0.00096) RY ( 1) F 3 s( 83.48%)p 0.17( 14.03%)d 0.03( 2.48%) 0.0000 0.0030 0.9117 0.0601 0.0000 0.0000 0.0000 0.0000 0.0116 0.3744 0.0000 0.0000 0.0000 0.0000 -0.1576 60. (0.00039) RY ( 2) F 3 s( 0.00%)p 1.00( 79.62%)d 0.26( 20.38%) 0.0000 0.0000 0.0000 0.0000 -0.0119 0.8922 0.0000 0.0000 0.0000 0.0000 -0.3446 0.2916 0.0000 0.0000 0.0000 61. (0.00039) RY ( 3) F 3 s( 0.00%)p 1.00( 79.62%)d 0.26( 20.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0119 0.8922 0.0000 0.0000 0.0000 0.0000 0.2916 -0.3446 0.0000 62. (0.00033) RY ( 4) F 3 s( 63.94%)p 0.34( 21.44%)d 0.23( 14.62%) 0.0000 -0.0065 -0.1751 0.7802 0.0000 0.0000 0.0000 0.0000 -0.0152 0.4628 0.0000 0.0000 0.0000 0.0000 0.3824 63. (0.00004) RY ( 5) F 3 s( 0.00%)p 1.00( 0.43%)d99.99( 99.57%) 64. (0.00004) RY ( 6) F 3 s( 0.00%)p 1.00( 0.43%)d99.99( 99.57%) 65. (0.00002) RY ( 7) F 3 s( 0.00%)p 1.00( 20.07%)d 3.98( 79.93%) 66. (0.00002) RY ( 8) F 3 s( 0.00%)p 1.00( 20.07%)d 3.98( 79.93%) 67. (0.00001) RY ( 9) F 3 s( 15.25%)p 0.14( 2.16%)d 5.42( 82.59%) 68. (0.00000) RY (10) F 3 s( 37.35%)p 1.68( 62.64%)d 0.00( 0.01%) 69. (0.00064) RY ( 1)Cl 4 s( 0.00%)p 1.00( 26.51%)d 2.77( 73.49%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0231 -0.5144 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2594 0.8170 0.0000 0.0000 0.0000 70. (0.00064) RY ( 2)Cl 4 s( 0.00%)p 1.00( 26.51%)d 2.77( 73.49%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0231 -0.5144 0.0000 0.0000 0.0000 0.0000 0.0000 0.8170 0.2594 0.0000 71. (0.00049) RY ( 3)Cl 4 s( 31.88%)p 1.49( 47.65%)d 0.64( 20.47%) 0.0000 0.0000 0.0110 0.5603 -0.0692 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0508 -0.6884 0.0000 0.0000 0.0000 0.0000 -0.4524 72. (0.00032) RY ( 4)Cl 4 s( 0.00%)p 1.00( 66.19%)d 0.51( 33.81%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0060 0.8135 0.0000 0.0000 0.0000 0.0000 0.0000 0.5608 -0.1537 0.0000 73. (0.00032) RY ( 5)Cl 4 s( 0.00%)p 1.00( 66.19%)d 0.51( 33.81%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0060 0.8135 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1537 0.5608 0.0000 0.0000 0.0000 74. (0.00004) RY ( 6)Cl 4 s( 34.52%)p 1.22( 42.18%)d 0.67( 23.30%) 75. (0.00002) RY ( 7)Cl 4 s( 0.00%)p 1.00( 7.35%)d12.60( 92.65%) 76. (0.00002) RY ( 8)Cl 4 s( 0.00%)p 1.00( 7.35%)d12.60( 92.65%) 77. (0.00001) RY ( 9)Cl 4 s( 48.41%)p 0.03( 1.22%)d 1.04( 50.38%) 78. (0.00000) RY (10)Cl 4 s( 85.22%)p 0.11( 9.39%)d 0.06( 5.39%) 79. (0.00137) RY ( 1) F 5 s( 88.72%)p 0.12( 10.91%)d 0.00( 0.37%) 0.0000 0.0015 0.9418 -0.0127 0.0047 0.2568 0.0027 0.1483 0.0004 0.1455 -0.0407 -0.0243 -0.0140 -0.0235 0.0261 80. (0.00040) RY ( 2) F 5 s( 2.90%)p28.30( 82.17%)d 5.14( 14.93%) 0.0000 0.0034 0.1392 0.0982 0.0071 -0.0398 0.0041 -0.0230 0.0125 -0.9052 -0.0122 -0.2702 -0.1560 -0.0070 0.2275 81. (0.00009) RY ( 3) F 5 s( 11.43%)p 1.65( 18.83%)d 6.10( 69.73%) 82. (0.00007) RY ( 4) F 5 s( 2.11%)p16.43( 34.59%)d30.06( 63.30%) 83. (0.00005) RY ( 5) F 5 s( 0.00%)p 1.00( 10.30%)d 8.71( 89.70%) 84. (0.00003) RY ( 6) F 5 s( 0.00%)p 1.00( 0.08%)d99.99( 99.92%) 85. (0.00003) RY ( 7) F 5 s( 20.81%)p 1.93( 40.13%)d 1.88( 39.06%) 86. (0.00001) RY ( 8) F 5 s( 66.90%)p 0.04( 2.51%)d 0.46( 30.59%) 87. (0.00001) RY ( 9) F 5 s( 0.00%)p 1.00( 89.78%)d 0.11( 10.22%) 88. (0.00000) RY (10) F 5 s( 7.16%)p 1.57( 11.27%)d11.40( 81.57%) 89. (0.00137) RY ( 1) F 6 s( 88.72%)p 0.12( 10.91%)d 0.00( 0.37%) 0.0000 0.0015 0.9418 -0.0127 -0.0047 -0.2568 0.0027 0.1483 0.0004 0.1455 0.0407 0.0243 -0.0140 -0.0235 0.0261 90. (0.00040) RY ( 2) F 6 s( 2.90%)p28.30( 82.17%)d 5.14( 14.93%) 0.0000 0.0034 0.1392 0.0982 -0.0071 0.0398 0.0041 -0.0230 0.0125 -0.9052 0.0122 0.2702 -0.1560 -0.0070 0.2275 91. (0.00009) RY ( 3) F 6 s( 11.43%)p 1.65( 18.83%)d 6.10( 69.73%) 92. (0.00007) RY ( 4) F 6 s( 2.11%)p16.43( 34.59%)d30.06( 63.30%) 93. (0.00005) RY ( 5) F 6 s( 0.00%)p 1.00( 10.30%)d 8.71( 89.70%) 94. (0.00003) RY ( 6) F 6 s( 0.00%)p 1.00( 0.08%)d99.99( 99.92%) 95. (0.00003) RY ( 7) F 6 s( 20.81%)p 1.93( 40.13%)d 1.88( 39.06%) 96. (0.00001) RY ( 8) F 6 s( 66.90%)p 0.04( 2.51%)d 0.46( 30.59%) 97. (0.00001) RY ( 9) F 6 s( 0.00%)p 1.00( 89.78%)d 0.11( 10.22%) 98. (0.00000) RY (10) F 6 s( 7.16%)p 1.57( 11.27%)d11.40( 81.57%) NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 16. LP ( 2) F 2 -- -- 178.7 90.0 -- -- -- -- 17. LP ( 3) F 2 -- -- 90.0 359.7 -- -- -- -- 18. LP ( 1) F 3 -- -- 180.0 0.0 -- -- -- -- 19. LP ( 2) F 3 -- -- 89.7 13.7 -- -- -- -- 20. LP ( 3) F 3 -- -- 89.7 283.7 -- -- -- -- 22. LP ( 2)Cl 4 -- -- 93.3 179.8 -- -- -- -- 23. LP ( 3)Cl 4 -- -- 93.3 270.0 -- -- -- -- 25. LP ( 2) F 5 -- -- 178.7 210.0 -- -- -- -- 26. LP ( 3) F 5 -- -- 90.0 119.7 -- -- -- -- 28. LP ( 2) F 6 -- -- 178.7 330.0 -- -- -- -- 29. LP ( 3) F 6 -- -- 90.0 60.3 -- -- -- -- 30. BD ( 1) P 1- F 2 90.4 90.0 88.4 90.0 1.9 -- -- -- 33. BD ( 1) P 1- F 5 90.4 210.0 88.4 210.0 1.9 -- -- -- 34. BD ( 1) P 1- F 6 90.4 330.0 88.4 330.0 1.9 -- -- -- SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 15. LP ( 1) F 2 38. BD*( 1) P 1- F 5 1.05 1.16 0.031 15. LP ( 1) F 2 39. BD*( 1) P 1- F 6 1.05 1.16 0.031 15. LP ( 1) F 2 41. RY ( 2) P 1 0.83 1.65 0.033 15. LP ( 1) F 2 45. RY ( 6) P 1 1.57 1.41 0.042 16. LP ( 2) F 2 36. BD*( 1) P 1- F 3 5.19 0.92 0.062 16. LP ( 2) F 2 37. BD*( 1) P 1-Cl 4 3.91 0.66 0.045 16. LP ( 2) F 2 42. RY ( 3) P 1 4.45 1.14 0.064 17. LP ( 3) F 2 38. BD*( 1) P 1- F 5 9.43 0.67 0.071 17. LP ( 3) F 2 39. BD*( 1) P 1- F 6 9.43 0.67 0.071 17. LP ( 3) F 2 40. RY ( 1) P 1 5.37 1.16 0.070 17. LP ( 3) F 2 46. RY ( 7) P 1 0.83 0.92 0.025 18. LP ( 1) F 3 35. BD*( 1) P 1- F 2 0.79 1.12 0.026 18. LP ( 1) F 3 37. BD*( 1) P 1-Cl 4 5.37 1.10 0.069 18. LP ( 1) F 3 38. BD*( 1) P 1- F 5 0.79 1.12 0.026 18. LP ( 1) F 3 39. BD*( 1) P 1- F 6 0.79 1.12 0.026 18. LP ( 1) F 3 44. RY ( 5) P 1 4.13 1.26 0.064 19. LP ( 2) F 3 38. BD*( 1) P 1- F 5 7.31 0.63 0.061 19. LP ( 2) F 3 39. BD*( 1) P 1- F 6 4.14 0.63 0.046 19. LP ( 2) F 3 43. RY ( 4) P 1 4.46 1.10 0.062 20. LP ( 3) F 3 35. BD*( 1) P 1- F 2 7.49 0.63 0.062 20. LP ( 3) F 3 38. BD*( 1) P 1- F 5 0.62 0.63 0.018 20. LP ( 3) F 3 39. BD*( 1) P 1- F 6 3.79 0.63 0.044 20. LP ( 3) F 3 42. RY ( 3) P 1 4.46 1.10 0.062 21. LP ( 1)Cl 4 36. BD*( 1) P 1- F 3 3.54 1.16 0.057 21. LP ( 1)Cl 4 44. RY ( 5) P 1 0.93 1.06 0.028 22. LP ( 2)Cl 4 38. BD*( 1) P 1- F 5 3.64 0.53 0.039 22. LP ( 2)Cl 4 39. BD*( 1) P 1- F 6 3.64 0.53 0.039 22. LP ( 2)Cl 4 43. RY ( 4) P 1 1.74 0.99 0.037 23. LP ( 3)Cl 4 35. BD*( 1) P 1- F 2 4.85 0.53 0.045 23. LP ( 3)Cl 4 38. BD*( 1) P 1- F 5 1.21 0.53 0.023 23. LP ( 3)Cl 4 39. BD*( 1) P 1- F 6 1.21 0.53 0.023 23. LP ( 3)Cl 4 42. RY ( 3) P 1 1.74 0.99 0.037 24. LP ( 1) F 5 35. BD*( 1) P 1- F 2 1.05 1.16 0.031 24. LP ( 1) F 5 39. BD*( 1) P 1- F 6 1.05 1.16 0.031 24. LP ( 1) F 5 40. RY ( 1) P 1 0.62 1.65 0.029 24. LP ( 1) F 5 46. RY ( 7) P 1 1.18 1.41 0.036 25. LP ( 2) F 5 36. BD*( 1) P 1- F 3 5.19 0.92 0.062 25. LP ( 2) F 5 37. BD*( 1) P 1-Cl 4 3.91 0.66 0.045 25. LP ( 2) F 5 42. RY ( 3) P 1 1.11 1.14 0.032 25. LP ( 2) F 5 43. RY ( 4) P 1 3.33 1.14 0.055 26. LP ( 3) F 5 35. BD*( 1) P 1- F 2 9.43 0.67 0.071 26. LP ( 3) F 5 39. BD*( 1) P 1- F 6 9.43 0.67 0.071 26. LP ( 3) F 5 40. RY ( 1) P 1 1.34 1.16 0.035 26. LP ( 3) F 5 41. RY ( 2) P 1 4.03 1.16 0.061 26. LP ( 3) F 5 45. RY ( 6) P 1 0.62 0.92 0.021 27. LP ( 1) F 6 35. BD*( 1) P 1- F 2 1.05 1.16 0.031 27. LP ( 1) F 6 38. BD*( 1) P 1- F 5 1.05 1.16 0.031 27. LP ( 1) F 6 40. RY ( 1) P 1 0.62 1.65 0.029 27. LP ( 1) F 6 46. RY ( 7) P 1 1.18 1.41 0.036 28. LP ( 2) F 6 36. BD*( 1) P 1- F 3 5.19 0.92 0.062 28. LP ( 2) F 6 37. BD*( 1) P 1-Cl 4 3.91 0.66 0.045 28. LP ( 2) F 6 42. RY ( 3) P 1 1.11 1.14 0.032 28. LP ( 2) F 6 43. RY ( 4) P 1 3.33 1.14 0.055 29. LP ( 3) F 6 35. BD*( 1) P 1- F 2 9.43 0.67 0.071 29. LP ( 3) F 6 38. BD*( 1) P 1- F 5 9.43 0.67 0.071 29. LP ( 3) F 6 40. RY ( 1) P 1 1.34 1.16 0.035 29. LP ( 3) F 6 41. RY ( 2) P 1 4.03 1.16 0.061 29. LP ( 3) F 6 45. RY ( 6) P 1 0.62 0.92 0.021 30. BD ( 1) P 1- F 2 36. BD*( 1) P 1- F 3 23.11 1.30 0.155 30. BD ( 1) P 1- F 2 37. BD*( 1) P 1-Cl 4 20.30 1.05 0.130 30. BD ( 1) P 1- F 2 59. RY ( 1) F 3 0.72 3.11 0.042 30. BD ( 1) P 1- F 2 67. RY ( 9) F 3 0.52 3.34 0.037 31. BD ( 1) P 1- F 3 35. BD*( 1) P 1- F 2 26.02 1.00 0.144 31. BD ( 1) P 1- F 3 36. BD*( 1) P 1- F 3 2.45 1.23 0.049 31. BD ( 1) P 1- F 3 37. BD*( 1) P 1-Cl 4 22.72 0.98 0.133 31. BD ( 1) P 1- F 3 38. BD*( 1) P 1- F 5 26.02 1.00 0.144 31. BD ( 1) P 1- F 3 39. BD*( 1) P 1- F 6 26.02 1.00 0.144 31. BD ( 1) P 1- F 3 59. RY ( 1) F 3 0.87 3.04 0.046 32. BD ( 1) P 1-Cl 4 35. BD*( 1) P 1- F 2 28.94 0.72 0.129 32. BD ( 1) P 1-Cl 4 36. BD*( 1) P 1- F 3 27.59 0.96 0.145 32. BD ( 1) P 1-Cl 4 37. BD*( 1) P 1-Cl 4 3.25 0.70 0.043 32. BD ( 1) P 1-Cl 4 38. BD*( 1) P 1- F 5 28.94 0.72 0.129 32. BD ( 1) P 1-Cl 4 39. BD*( 1) P 1- F 6 28.94 0.72 0.129 32. BD ( 1) P 1-Cl 4 49. RY ( 1) F 2 0.73 2.50 0.038 32. BD ( 1) P 1-Cl 4 59. RY ( 1) F 3 2.26 2.77 0.071 32. BD ( 1) P 1-Cl 4 67. RY ( 9) F 3 0.98 3.00 0.048 32. BD ( 1) P 1-Cl 4 79. RY ( 1) F 5 0.73 2.50 0.038 32. BD ( 1) P 1-Cl 4 89. RY ( 1) F 6 0.73 2.50 0.038 33. BD ( 1) P 1- F 5 36. BD*( 1) P 1- F 3 23.11 1.30 0.155 33. BD ( 1) P 1- F 5 37. BD*( 1) P 1-Cl 4 20.30 1.05 0.130 33. BD ( 1) P 1- F 5 59. RY ( 1) F 3 0.72 3.11 0.042 33. BD ( 1) P 1- F 5 67. RY ( 9) F 3 0.52 3.34 0.037 34. BD ( 1) P 1- F 6 36. BD*( 1) P 1- F 3 23.11 1.30 0.155 34. BD ( 1) P 1- F 6 37. BD*( 1) P 1-Cl 4 20.30 1.05 0.130 34. BD ( 1) P 1- F 6 59. RY ( 1) F 3 0.72 3.11 0.042 34. BD ( 1) P 1- F 6 67. RY ( 9) F 3 0.52 3.34 0.037 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (F4PCl) ------ Lewis -------------------------------------- 1. CR ( 1) P 1 2.00000 -73.77143 2. CR ( 2) P 1 1.99999 -10.43966 3. CR ( 3) P 1 1.99998 -4.98722 4. CR ( 4) P 1 1.99998 -4.98722 5. CR ( 5) P 1 1.99999 -4.98379 6. CR ( 1) F 2 2.00000 -24.77672 7. CR ( 1) F 3 2.00000 -24.73015 8. CR ( 1)Cl 4 2.00000 -101.46377 9. CR ( 2)Cl 4 1.99999 -9.56687 10. CR ( 3)Cl 4 2.00000 -7.22958 11. CR ( 4)Cl 4 2.00000 -7.22958 12. CR ( 5)Cl 4 1.99999 -7.23850 13. CR ( 1) F 5 2.00000 -24.77672 14. CR ( 1) F 6 2.00000 -24.77672 15. LP ( 1) F 2 1.98830 -0.97282 45(v),38(v),39(v),41(v) 16. LP ( 2) F 2 1.96611 -0.48703 36(v),42(v),37(v) 17. LP ( 3) F 2 1.91284 -0.48242 38(v),39(v),40(v),46(v) 18. LP ( 1) F 3 1.98961 -0.92830 37(v),44(v),35(v),38(v) 39(v) 19. LP ( 2) F 3 1.95237 -0.44416 38(v),43(v),39(v) 20. LP ( 3) F 3 1.95237 -0.44416 35(v),42(v),39(v),38(v) 21. LP ( 1)Cl 4 1.99246 -0.73488 36(v),44(v) 22. LP ( 2)Cl 4 1.96496 -0.33934 38(v),39(v),43(v) 23. LP ( 3)Cl 4 1.96496 -0.33934 35(v),42(v),38(v),39(v) 24. LP ( 1) F 5 1.98830 -0.97282 46(v),35(v),39(v),40(v) 25. LP ( 2) F 5 1.96611 -0.48703 36(v),37(v),43(v),42(v) 26. LP ( 3) F 5 1.91284 -0.48242 35(v),39(v),41(v),40(v) 45(v) 27. LP ( 1) F 6 1.98830 -0.97282 46(v),35(v),38(v),40(v) 28. LP ( 2) F 6 1.96611 -0.48703 36(v),37(v),43(v),42(v) 29. LP ( 3) F 6 1.91284 -0.48242 35(v),38(v),41(v),40(v) 45(v) 30. BD ( 1) P 1- F 2 1.95057 -0.87549 36(g),37(g),59(v),67(v) 31. BD ( 1) P 1- F 3 1.91381 -0.80505 35(g),38(g),39(g),37(g) 36(g),59(g) 32. BD ( 1) P 1-Cl 4 1.89230 -0.53251 35(g),38(g),39(g),36(g) 37(g),59(v),67(v),49(v) 79(v),89(v) 33. BD ( 1) P 1- F 5 1.95057 -0.87549 36(g),37(g),59(v),67(v) 34. BD ( 1) P 1- F 6 1.95057 -0.87549 36(g),37(g),59(v),67(v) ------ non-Lewis ---------------------------------- 35. BD*( 1) P 1- F 2 0.17398 0.19038 36. BD*( 1) P 1- F 3 0.11853 0.42878 37. BD*( 1) P 1-Cl 4 0.13345 0.17170 38. BD*( 1) P 1- F 5 0.17398 0.19038 39. BD*( 1) P 1- F 6 0.17398 0.19038 40. RY ( 1) P 1 0.03954 0.67347 41. RY ( 2) P 1 0.03954 0.67347 42. RY ( 3) P 1 0.01899 0.65298 43. RY ( 4) P 1 0.01899 0.65298 44. RY ( 5) P 1 0.01223 0.32970 45. RY ( 6) P 1 0.00422 0.44184 46. RY ( 7) P 1 0.00422 0.44184 47. RY ( 8) P 1 0.00120 1.00210 48. RY ( 9) P 1 0.00003 2.62695 49. RY ( 1) F 2 0.00137 1.96545 50. RY ( 2) F 2 0.00040 1.45941 51. RY ( 3) F 2 0.00009 1.88362 52. RY ( 4) F 2 0.00007 1.68835 53. RY ( 5) F 2 0.00005 1.82686 54. RY ( 6) F 2 0.00003 1.82690 55. RY ( 7) F 2 0.00003 1.96131 56. RY ( 8) F 2 0.00001 3.19697 57. RY ( 9) F 2 0.00001 1.30326 58. RY (10) F 2 0.00000 2.56351 59. RY ( 1) F 3 0.00096 2.23877 60. RY ( 2) F 3 0.00039 1.45990 61. RY ( 3) F 3 0.00039 1.45990 62. RY ( 4) F 3 0.00033 2.84348 63. RY ( 5) F 3 0.00004 1.86576 64. RY ( 6) F 3 0.00004 1.86576 65. RY ( 7) F 3 0.00002 1.68529 66. RY ( 8) F 3 0.00002 1.68529 67. RY ( 9) F 3 0.00001 2.46773 68. RY (10) F 3 0.00000 2.22813 69. RY ( 1)Cl 4 0.00064 0.80972 70. RY ( 2)Cl 4 0.00064 0.80972 71. RY ( 3)Cl 4 0.00049 0.72019 72. RY ( 4)Cl 4 0.00032 0.56225 73. RY ( 5)Cl 4 0.00032 0.56225 74. RY ( 6)Cl 4 0.00004 1.21571 75. RY ( 7)Cl 4 0.00002 0.83024 76. RY ( 8)Cl 4 0.00002 0.83024 77. RY ( 9)Cl 4 0.00001 1.03274 78. RY (10)Cl 4 0.00000 3.62965 79. RY ( 1) F 5 0.00137 1.96545 80. RY ( 2) F 5 0.00040 1.45941 81. RY ( 3) F 5 0.00009 1.88362 82. RY ( 4) F 5 0.00007 1.68835 83. RY ( 5) F 5 0.00005 1.82686 84. RY ( 6) F 5 0.00003 1.82690 85. RY ( 7) F 5 0.00003 1.96131 86. RY ( 8) F 5 0.00001 3.19697 87. RY ( 9) F 5 0.00001 1.30326 88. RY (10) F 5 0.00000 2.56351 89. RY ( 1) F 6 0.00137 1.96545 90. RY ( 2) F 6 0.00040 1.45941 91. RY ( 3) F 6 0.00009 1.88362 92. RY ( 4) F 6 0.00007 1.68835 93. RY ( 5) F 6 0.00005 1.82686 94. RY ( 6) F 6 0.00003 1.82690 95. RY ( 7) F 6 0.00003 1.96131 96. RY ( 8) F 6 0.00001 3.19697 97. RY ( 9) F 6 0.00001 1.30326 98. RY (10) F 6 0.00000 2.56351 ------------------------------- Total Lewis 67.07620 ( 98.6415%) Valence non-Lewis 0.77393 ( 1.1381%) Rydberg non-Lewis 0.14987 ( 0.2204%) ------------------------------- Total unit 1 68.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 2 3 3 3 4 3 5 3 6 3 END BOND S 1 2 S 1 3 S 1 4 S 1 5 S 1 6 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 1312678 words of 99959014 available Possible hypervalency at atom 1; restart with full density matrix 5 candidate reference structure(s) calculated by SR LEWIS Additional candidate reference structure taken from NBO search Initial loops searched 6 bonding pattern(s); 6 were retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Delocalization list threshold set to 1.00 kcal/mol for reference 2 Delocalization list threshold set to 1.00 kcal/mol for reference 3 Delocalization list threshold set to 1.00 kcal/mol for reference 4 Delocalization list threshold set to 1.00 kcal/mol for reference 5 Delocalization list threshold set to 1.00 kcal/mol for reference 6 Reference 1: rho*=1.11830, f(w)=0.66897 converged after 37 iterations Reference 2: rho*=1.04766, f(w)=0.81609 converged after 47 iterations Reference 3: rho*=1.26881, f(w)=0.83070 converged after 35 iterations Reference 4: rho*=1.11830, f(w)=0.66851 converged after 32 iterations Reference 5: rho*=1.11830, f(w)=0.66911 converged after 48 iterations Reference 6: rho*=0.92380, f(w)=0.83717 converged after 40 iterations Multi-ref( 6): D(W)=0.01800, F(W)=0.03146 converged after 157 iterations 1 reference structure has low weight (<35.0% of 12.8%); discarded Multi-ref( 5): D(W)=0.01800, F(W)=0.03146 converged after 225 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 0.20334 1.11830 0.06021 0.66897 0.88412 0.88412 2 0.22782 1.04766 0.05805 0.81609 0.91998 0.91998 3 0.16215 1.26881 0.08166 0.83070 0.93295 0.93295 4 0.20334 1.11830 0.06021 0.66851 0.88268 0.88268 5 0.20334 1.11830 0.06021 0.66911 0.88458 0.88458 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 ---- --- --- --- --- --- --- 1. P 0 1 0 1 1 1 2. F 1 3 0 0 0 0 3. F 0 0 4 0 0 0 4. Cl 1 0 0 3 0 0 5. F 1 0 0 0 3 0 6. F 1 0 0 0 0 3 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 18.00 2*(3) 16.07 P 1- F 3, ( P 1- F 6), ( F 3), F 6 3*(2) 16.07 ( P 1- F 2), P 1- F 3, F 2, ( F 3) 4*(2) 16.01 P 1- F 3, ( P 1- F 5), ( F 3), F 5 5* 11.74 P 1- F 3, ( P 1-Cl 4), ( F 3), Cl 4 6 (2) 0.80 P 1- F 2, ( P 1- F 6), ( F 2), F 6 7 (2) 0.80 P 1- F 5, ( P 1- F 6), ( F 5), F 6 8 0.80 ( P 1- F 2), P 1- F 5, F 2, ( F 5) 9 0.80 ( P 1- F 2), P 1- F 6, F 2, ( F 6) 10 0.78 P 1- F 2, ( P 1- F 5), ( F 2), F 5 11 0.78 ( P 1- F 5), P 1- F 6, F 5, ( F 6) 12 (2) 0.66 ( P 1- F 2), P 1- F 3, P 1- F 3, ( P 1- F 6), F 2, ( F 3), ( F 3), F 6 13 (2) 0.66 P 1- F 2, P 1- F 3, ( P 1-Cl 4), ( P 1- F 6), ( F 2), ( F 3), Cl 4, F 6 14 (2) 0.66 P 1- F 3, ( P 1-Cl 4), P 1- F 5, ( P 1- F 6), ( F 3), Cl 4, ( F 5), F 6 15 (2) 0.65 ( P 1- F 2), P 1- F 3, P 1- F 3, ( P 1- F 5), F 2, ( F 3), ( F 3), F 5 16 0.63 ( P 1- F 2), P 1- F 3, ( P 1-Cl 4), P 1- F 5, F 2, ( F 3), Cl 4, ( F 5) 17 0.63 ( P 1- F 2), P 1- F 3, ( P 1-Cl 4), P 1- F 6, F 2, ( F 3), Cl 4, ( F 6) 18 0.61 P 1- F 2, P 1- F 3, ( P 1-Cl 4), ( P 1- F 5), ( F 2), ( F 3), Cl 4, F 5 19 0.61 P 1- F 3, ( P 1-Cl 4), ( P 1- F 5), P 1- F 6, ( F 3), Cl 4, F 5, ( F 6) 20 (2) 0.58 P 1- F 3, P 1- F 3, ( P 1- F 5), ( P 1- F 6), ( F 3), ( F 3), F 5, F 6 21 0.54 P 1- F 3, P 1-Cl 4, ( P 1- F 5), ( P 1- F 6), ( F 3), (Cl 4), F 5, F 6 22 0.54 ( P 1- F 2), P 1- F 3, ( P 1- F 5), P 1- F 6, F 2, ( F 3), F 5, ( F 6) 23 0.52 P 1- F 2, P 1- F 3, ( P 1- F 5), ( P 1- F 6), ( F 2), ( F 3), F 5, F 6 24 0.52 ( P 1- F 2), P 1- F 3, P 1- F 5, ( P 1- F 6), F 2, ( F 3), ( F 5), F 6 25 0.48 P 1- F 2, ( P 1-Cl 4), ( F 2), Cl 4 26 0.48 ( P 1-Cl 4), P 1- F 5, Cl 4, ( F 5) 27 0.48 ( P 1-Cl 4), P 1- F 6, Cl 4, ( F 6) 28 (2) 0.45 ( P 1- F 2), P 1- F 3, P 1-Cl 4, ( P 1- F 6), F 2, ( F 3), (Cl 4), F 6 29 0.38 ( P 1- F 2), P 1- F 3, P 1- F 3, ( P 1-Cl 4), F 2, ( F 3), ( F 3), Cl 4 30 (2) 0.36 ( P 1- F 2), P 1- F 3, P 1-Cl 4, ( P 1- F 5), F 2, ( F 3), (Cl 4), F 5 31 0.35 ( P 1-Cl 4), ( P 1- F 6), P 1, F 6 32 0.35 ( P 1- F 2), P 1- F 3, ( P 1-Cl 4), ( P 1- F 6), P 1, F 2, ( F 3), F 6 33 0.35 ( P 1- F 2), P 1- F 3, ( P 1-Cl 4), ( P 1- F 5), P 1, F 2, ( F 3), F 5 34 0.35 ( P 1- F 2), ( P 1-Cl 4), P 1, F 2 35 0.35 P 1- F 3, P 1- F 3, ( P 1-Cl 4), ( P 1- F 5), ( F 3), ( F 3), Cl 4, F 5 36 0.35 P 1- F 3, ( P 1-Cl 4), ( P 1- F 5), ( P 1- F 6), P 1, ( F 3), F 5, F 6 37 0.35 ( P 1-Cl 4), ( P 1- F 5), P 1, F 5 38 0.25 ( P 1- F 2), ( P 1- F 5), P 1, F 2, ( F 3), F 5 39 0.24 P 1-Cl 4, ( P 1- F 5), (Cl 4), F 5 40 0.24 ( P 1- F 5), ( P 1- F 6), P 1, ( F 3), F 5, F 6 41 0.23 ( P 1- F 2), ( P 1- F 6), P 1, F 2, ( F 3), F 6 42 0.22 P 1-Cl 4, ( P 1- F 6), (Cl 4), F 6 43 0.19 ( P 1- F 2), P 1-Cl 4, F 2, (Cl 4) 44 0.19 ( P 1- F 2), ( P 1- F 5), P 1, F 5 45 0.19 ( P 1- F 5), ( P 1- F 6), P 1, F 5 46 0.18 P 1- F 3, P 1- F 3, ( P 1-Cl 4), ( P 1- F 6), ( F 3), ( F 3), Cl 4, F 6 47 0.18 ( P 1- F 2), ( P 1- F 6), P 1, F 6 48 0.18 ( P 1- F 5), ( P 1- F 6), P 1, F 6 49 0.17 ( P 1-Cl 4), ( P 1- F 5), P 1, ( F 3), Cl 4, F 5 50 0.17 ( P 1- F 2), ( P 1-Cl 4), P 1, F 2, ( F 3), Cl 4 51 0.17 ( P 1-Cl 4), ( P 1- F 6), P 1, ( F 3), Cl 4, F 6 52 0.16 ( P 1- F 2), ( P 1- F 5), P 1, F 2 53 0.16 ( P 1- F 2), ( P 1- F 6), P 1, F 2 54 0.15 ( P 1- F 2), P 1- F 3, ( P 1-Cl 4), ( P 1- F 5), P 1, ( F 3), Cl 4, F 5 55 0.15 P 1- F 3, ( P 1-Cl 4), ( P 1- F 5), ( P 1- F 6), P 1, ( F 3), Cl 4, F 5 56 0.15 ( P 1- F 2), P 1- F 3, ( P 1-Cl 4), ( P 1- F 6), P 1, ( F 3), Cl 4, F 6 57 0.15 P 1- F 3, ( P 1-Cl 4), ( P 1- F 5), ( P 1- F 6), P 1, ( F 3), Cl 4, F 6 58 0.14 ( P 1- F 2), ( P 1-Cl 4), P 1, Cl 4 59 0.14 ( P 1-Cl 4), ( P 1- F 5), P 1, Cl 4 60 0.14 ( P 1-Cl 4), ( P 1- F 6), P 1, Cl 4 61 0.14 ( P 1- F 2), P 1- F 3, ( P 1-Cl 4), ( P 1- F 5), P 1, F 2, ( F 3), Cl 4 62 0.14 ( P 1- F 2), P 1- F 3, ( P 1-Cl 4), ( P 1- F 6), P 1, F 2, ( F 3), Cl 4 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 ---- ------ ------ ------ ------ ------ ------ 1. P t 0.0572 0.7804 0.7419 0.8018 0.7814 0.7801 c --- 0.2461 0.2203 0.4420 0.2462 0.2461 i --- 0.5344 0.5216 0.3598 0.5352 0.5340 2. F t 0.7804 3.2114 0.0000 0.0000 0.0000 0.0000 c 0.2461 --- 0.0000 0.0000 0.0000 0.0000 i 0.5344 --- 0.0000 0.0000 0.0000 0.0000 3. F t 0.7419 0.0000 3.2457 0.0000 0.0000 0.0000 c 0.2203 0.0000 --- 0.0000 0.0000 0.0000 i 0.5216 0.0000 --- 0.0000 0.0000 0.0000 4. Cl t 0.8018 0.0000 0.0000 3.1771 0.0000 0.0000 c 0.4420 0.0000 0.0000 --- 0.0000 0.0000 i 0.3598 0.0000 0.0000 --- 0.0000 0.0000 5. F t 0.7814 0.0000 0.0000 0.0000 3.2109 0.0000 c 0.2462 0.0000 0.0000 0.0000 --- 0.0000 i 0.5352 0.0000 0.0000 0.0000 --- 0.0000 6. F t 0.7801 0.0000 0.0000 0.0000 0.0000 3.2120 c 0.2461 0.0000 0.0000 0.0000 0.0000 --- i 0.5340 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. P 3.8857 1.4006 2.4850 2. F 0.7804 0.2461 0.5344 3. F 0.7419 0.2203 0.5216 4. Cl 0.8018 0.4420 0.3598 5. F 0.7814 0.2462 0.5352 6. F 0.7801 0.2461 0.5340 $NRTSTR STR ! Wgt = 18.00% LONE 2 3 3 4 4 3 5 3 6 3 END BOND S 1 2 S 1 4 S 1 5 S 1 6 END END STR ! Wgt = 16.07% LONE 2 3 3 3 4 3 5 3 6 4 END BOND S 1 2 S 1 3 S 1 4 S 1 5 END END STR ! Wgt = 16.07% LONE 2 4 3 3 4 3 5 3 6 3 END BOND S 1 3 S 1 4 S 1 5 S 1 6 END END STR ! Wgt = 16.01% LONE 2 3 3 3 4 3 5 4 6 3 END BOND S 1 2 S 1 3 S 1 4 S 1 6 END END STR ! Wgt = 11.74% LONE 2 3 3 3 4 4 5 3 6 3 END BOND S 1 2 S 1 3 S 1 5 S 1 6 END END $END Maximum scratch memory used by NBO was 1742390 words (13.29 MB) Maximum scratch memory used by G09NBO was 57120 words (0.44 MB) Read Unf file /scratch/webmo-13362/402316/Gau-28305.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title PClF4 (axial) NAtoms= 6 NBasis= 98 NBsUse= 98 ICharg= 0 Multip= 1 NE= 68 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 6 LenBuf= 4000 N= 6 0 0 0 0 Recovered energy= -1201.01073071 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-5\SP\RB3LYP\6-31G(d)\Cl1F4P1\ZDANOVSKAIA\29-Aug-201 9\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivit y\\PClF4 (axial)\\0,1\P\F,1,1.573703558\F,1,1.597485,2,89.64294206\Cl, 1,2.100268,2,90.35705794,3,180.,0\F,1,1.573703985,2,119.9961581,3,-89. 38158549,0\F,1,1.573703985,2,119.9961581,3,89.38158549,0\\Version=EM64 L-G09RevD.01\State=1-A1\HF=-1201.0107307\RMSD=8.701e-09\Dipole=0.15499 69,0.,0.0009659\Quadrupole=-1.7819925,0.8910481,0.8909443,0.,-0.016658 ,0.\PG=C03V [C3(F1P1Cl1),3SGV(F1)]\\@ EVERY WORD THAT YOU WRITE IS A BLOW THAT SMITES THE DEVIL. -- ST. BERNARD OF CLAIRVAUX Job cpu time: 0 days 0 hours 1 minutes 3.6 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Aug 29 08:57:20 2019.