Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/402307/Gau-26279.inp" -scrdir="/scratch/webmo-13362/402307/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 26280. 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; ------------- PCl4F (axial) ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 P Cl 1 B1 F 1 B2 2 A1 Cl 1 B3 2 A2 3 D1 0 Cl 1 B4 2 A3 3 D2 0 Cl 1 B5 2 A4 3 D3 0 Variables: B1 2.06095 B2 1.61983 B3 2.16695 B4 2.06095 B5 2.06095 A1 88.90851 A2 91.09149 A3 119.96398 A4 119.96398 D1 180. D2 -88.11028 D3 88.11028 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 17 0 0.000000 0.000000 2.060951 3 9 0 1.619532 0.000000 0.030856 4 17 0 -2.166560 0.000000 -0.041278 5 17 0 0.058878 1.784512 -1.029353 6 17 0 0.058878 -1.784512 -1.029353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 Cl 2.060951 0.000000 3 F 1.619826 2.596954 0.000000 4 Cl 2.166953 3.018832 3.786779 0.000000 5 Cl 2.060951 3.569024 2.596954 3.018832 0.000000 6 Cl 2.060951 3.569024 2.596954 3.018832 3.569024 6 6 Cl 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry Cl4FP Framework group CS[SG(Cl2FP),X(Cl2)] Deg. of freedom 8 Full point group CS NOp 2 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 -0.220191 0.000000 2 17 0 -2.060577 -0.259450 0.000000 3 9 0 0.000000 -1.840017 0.000000 4 17 0 0.000000 1.946762 0.000000 5 17 0 1.030288 -0.259450 1.784512 6 17 0 1.030288 -0.259450 -1.784512 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1804490 1.1804488 1.1345847 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 0.2518010000D+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 **** 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 0.2518010000D+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 **** 6 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 **** There are 72 symmetry adapted cartesian basis functions of A' symmetry. There are 38 symmetry adapted cartesian basis functions of A" symmetry. There are 72 symmetry adapted basis functions of A' symmetry. There are 38 symmetry adapted basis functions of A" symmetry. 110 basis functions, 288 primitive gaussians, 110 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 698.2371214342 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+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= 110 RedAO= T EigKep= 5.32D-03 NBF= 72 38 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 72 38 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 (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') Virtual (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=28130192. 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) = -2282.02425996 A.U. after 13 cycles NFock= 13 Conv=0.44D-08 -V/T= 2.0032 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') Virtual (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.59049-101.59049-101.59047-101.55498 -77.34159 Alpha occ. eigenvalues -- -24.72964 -9.51001 -9.51001 -9.50999 -9.47411 Alpha occ. eigenvalues -- -7.27361 -7.27360 -7.27357 -7.26466 -7.26465 Alpha occ. eigenvalues -- -7.26463 -7.26290 -7.26290 -7.26288 -7.23751 Alpha occ. eigenvalues -- -7.22806 -7.22806 -6.78524 -4.94885 -4.94885 Alpha occ. eigenvalues -- -4.94760 -1.23800 -0.93372 -0.87864 -0.87863 Alpha occ. eigenvalues -- -0.83016 -0.66436 -0.53817 -0.52770 -0.52770 Alpha occ. eigenvalues -- -0.44815 -0.44815 -0.40443 -0.38919 -0.38918 Alpha occ. eigenvalues -- -0.36814 -0.36814 -0.36030 -0.35041 -0.32008 Alpha occ. eigenvalues -- -0.32008 Alpha virt. eigenvalues -- -0.13906 -0.04881 -0.04880 0.05573 0.21985 Alpha virt. eigenvalues -- 0.21995 0.24393 0.30124 0.33771 0.33773 Alpha virt. eigenvalues -- 0.35930 0.39350 0.39351 0.41365 0.42830 Alpha virt. eigenvalues -- 0.42832 0.44556 0.48941 0.48943 0.49435 Alpha virt. eigenvalues -- 0.50233 0.50235 0.55018 0.55081 0.55083 Alpha virt. eigenvalues -- 0.62042 0.65261 0.65270 0.77045 0.79795 Alpha virt. eigenvalues -- 0.82108 0.82112 0.82183 0.82417 0.82417 Alpha virt. eigenvalues -- 0.84893 0.84898 0.86556 0.89440 0.89445 Alpha virt. eigenvalues -- 0.91877 0.91882 0.95395 1.00038 1.00042 Alpha virt. eigenvalues -- 1.13658 1.20772 1.20779 1.23384 1.30387 Alpha virt. eigenvalues -- 1.31574 1.31578 1.83393 1.83398 1.84095 Alpha virt. eigenvalues -- 1.93860 1.93861 2.65046 3.31501 4.18539 Alpha virt. eigenvalues -- 4.21255 4.21259 4.24465 4.56450 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.59049-101.59049-101.59047-101.55498 -77.34159 1 1 P 1S 0.00000 0.00000 0.00000 0.00000 0.99626 2 2S -0.00002 0.00000 -0.00002 -0.00002 0.01411 3 2PX -0.00001 0.00000 0.00001 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 -0.00001 0.00000 5 2PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 6 3S 0.00003 0.00000 0.00002 -0.00012 -0.02710 7 3PX 0.00006 0.00000 -0.00008 0.00000 0.00000 8 3PY 0.00002 0.00000 0.00002 0.00004 -0.00007 9 3PZ 0.00000 0.00010 0.00000 0.00000 0.00000 10 4S -0.00010 0.00000 -0.00007 0.00010 0.00505 11 4PX -0.00008 0.00000 0.00011 0.00000 0.00000 12 4PY 0.00012 0.00000 0.00009 0.00001 0.00083 13 4PZ 0.00000 -0.00014 0.00000 0.00000 0.00000 14 5XX 0.00000 0.00000 0.00006 0.00001 0.00935 15 5YY -0.00006 0.00000 -0.00004 0.00011 0.00934 16 5ZZ 0.00006 0.00000 -0.00002 0.00001 0.00935 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00006 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 Cl 1S 0.01254 0.00000 0.99592 0.00002 0.00000 21 2S 0.00020 0.00000 0.01517 0.00000 0.00002 22 2PX 0.00000 0.00000 0.00005 0.00000 -0.00002 23 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3S -0.00027 0.00000 -0.02104 0.00003 0.00012 26 3PX 0.00002 0.00000 -0.00005 -0.00001 0.00018 27 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00001 0.00000 0.00000 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0.00000 0.00000 103 4PY 0.00000 0.00000 0.00000 0.35253 0.00000 104 4PZ -0.01092 0.00000 0.00000 0.00000 0.21328 105 5XX 0.00000 -0.00959 0.00000 0.00000 0.00000 106 5YY 0.00000 -0.01739 0.00000 0.00000 0.00000 107 5ZZ 0.00000 -0.00202 0.00000 0.00000 0.00000 108 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 109 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 4S 0.30533 102 4PX 0.00000 0.21808 103 4PY 0.00000 0.00000 0.28764 104 4PZ 0.00000 0.00000 0.00000 0.15971 105 5XX -0.00332 0.00000 0.00000 0.00000 0.00182 106 5YY -0.00468 0.00000 0.00000 0.00000 0.00020 107 5ZZ -0.00271 0.00000 0.00000 0.00000 0.00002 108 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 109 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 5YY 0.00181 107 5ZZ -0.00031 0.00500 108 5XY 0.00000 0.00000 0.00046 109 5XZ 0.00000 0.00000 0.00000 0.00332 110 5YZ 0.00000 0.00000 0.00000 0.00000 0.00129 Gross orbital populations: 1 1 1 P 1S 1.99856 2 2S 1.99035 3 2PX 1.98903 4 2PY 1.98897 5 2PZ 1.98903 6 3S 1.18685 7 3PX 0.71003 8 3PY 0.66633 9 3PZ 0.71001 10 4S 0.23361 11 4PX 0.18804 12 4PY 0.09698 13 4PZ 0.18815 14 5XX 0.06209 15 5YY 0.09735 16 5ZZ 0.06208 17 5XY 0.05102 18 5XZ 0.07116 19 5YZ 0.05102 20 2 Cl 1S 1.99865 21 2S 1.98843 22 2PX 1.98860 23 2PY 1.99263 24 2PZ 1.99198 25 3S 1.47770 26 3PX 0.97437 27 3PY 1.35534 28 3PZ 1.28661 29 4S 0.53846 30 4PX 0.29322 31 4PY 0.61056 32 4PZ 0.57342 33 5XX 0.01693 34 5YY -0.02396 35 5ZZ -0.02019 36 5XY 0.00354 37 5XZ 0.00332 38 5YZ 0.00009 39 3 F 1S 1.99294 40 2S 0.95474 41 2PX 1.16942 42 2PY 0.96715 43 2PZ 1.16943 44 3S 0.94558 45 3PX 0.74621 46 3PY 0.57056 47 3PZ 0.74619 48 4XX 0.00975 49 4YY 0.04039 50 4ZZ 0.00975 51 4XY 0.00353 52 4XZ 0.00043 53 4YZ 0.00353 54 4 Cl 1S 1.99865 55 2S 1.98831 56 2PX 1.99231 57 2PY 1.98865 58 2PZ 1.99231 59 3S 1.46950 60 3PX 1.31302 61 3PY 0.97434 62 3PZ 1.31295 63 4S 0.55631 64 4PX 0.64572 65 4PY 0.33953 66 4PZ 0.64577 67 5XX -0.02244 68 5YY 0.01293 69 5ZZ -0.02247 70 5XY 0.00248 71 5XZ 0.00028 72 5YZ 0.00248 73 5 Cl 1S 1.99865 74 2S 1.98843 75 2PX 1.99114 76 2PY 1.99264 77 2PZ 1.98944 78 3S 1.47768 79 3PX 1.20851 80 3PY 1.35534 81 3PZ 1.05243 82 4S 0.53840 83 4PX 0.50338 84 4PY 0.61057 85 4PZ 0.36330 86 5XX -0.01359 87 5YY -0.02393 88 5ZZ 0.00496 89 5XY 0.00095 90 5XZ 0.00872 91 5YZ 0.00268 92 6 Cl 1S 1.99865 93 2S 1.98843 94 2PX 1.99114 95 2PY 1.99264 96 2PZ 1.98944 97 3S 1.47768 98 3PX 1.20851 99 3PY 1.35534 100 3PZ 1.05243 101 4S 0.53840 102 4PX 0.50338 103 4PY 0.61057 104 4PZ 0.36330 105 5XX -0.01359 106 5YY -0.02393 107 5ZZ 0.00496 108 5XY 0.00095 109 5XZ 0.00872 110 5YZ 0.00268 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 13.240075 0.219416 0.228480 0.203596 0.219539 0.219539 2 Cl 0.219416 17.024775 -0.043972 -0.083953 -0.033278 -0.033278 3 F 0.228480 -0.043972 9.231406 0.001654 -0.043983 -0.043983 4 Cl 0.203596 -0.083953 0.001654 17.237296 -0.083970 -0.083970 5 Cl 0.219539 -0.033278 -0.043983 -0.083970 17.024674 -0.033284 6 Cl 0.219539 -0.033278 -0.043983 -0.083970 -0.033284 17.024674 Mulliken charges: 1 1 P 0.669356 2 Cl -0.049710 3 F -0.329601 4 Cl -0.190653 5 Cl -0.049697 6 Cl -0.049697 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.669356 2 Cl -0.049710 3 F -0.329601 4 Cl -0.190653 5 Cl -0.049697 6 Cl -0.049697 Electronic spatial extent (au): = 1279.0865 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.4066 Z= 0.0000 Tot= 0.4066 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0452 YY= -72.4135 ZZ= -66.0456 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1229 YY= -4.2454 ZZ= 2.1225 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.2118 YYY= -7.7068 ZZZ= 0.0000 XYY= -0.0003 XXY= -4.6384 XXZ= 0.0000 XZZ= 4.2118 YZZ= -4.6385 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -515.4154 YYYY= -474.2029 ZZZZ= -515.4206 XXXY= 1.0927 XXXZ= 0.0000 YYYX= -0.0011 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -173.5436 XXZZ= -171.8052 YYZZ= -173.5444 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -1.0942 N-N= 6.982371214342D+02 E-N=-6.818553126550D+03 KE= 2.274757543341D+03 Symmetry A' KE= 1.686876084127D+03 Symmetry A" KE= 5.878814592140D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.590493 136.906625 2 O -101.590493 136.906767 3 O -101.590471 136.906699 4 O -101.554980 136.906726 5 O -77.341594 106.047567 6 O -24.729638 37.077800 7 O -9.510011 21.543810 8 O -9.510005 21.544157 9 O -9.509988 21.544441 10 O -9.474108 21.544681 11 O -7.273607 20.533258 12 O -7.273598 20.533717 13 O -7.273570 20.537796 14 O -7.264659 20.549750 15 O -7.264649 20.551484 16 O -7.264633 20.551212 17 O -7.262901 20.551864 18 O -7.262899 20.552038 19 O -7.262883 20.551993 20 O -7.237515 20.536059 21 O -7.228064 20.551528 22 O -7.228062 20.551530 23 O -6.785244 15.703495 24 O -4.948852 14.723594 25 O -4.948851 14.723594 26 O -4.947598 14.719087 27 O -1.238001 3.646780 28 O -0.933724 2.662062 29 O -0.878638 3.041652 30 O -0.878633 3.041652 31 O -0.830162 3.193565 32 O -0.664360 3.070740 33 O -0.538170 2.781900 34 O -0.527705 2.421048 35 O -0.527705 2.421034 36 O -0.448152 2.649759 37 O -0.448151 2.649785 38 O -0.404429 2.554222 39 O -0.389186 2.256048 40 O -0.389183 2.256058 41 O -0.368143 2.597775 42 O -0.368142 2.597797 43 O -0.360304 2.469118 44 O -0.350410 2.529379 45 O -0.320085 2.593523 46 O -0.320082 2.593603 47 V -0.139065 3.356764 48 V -0.048806 2.591261 49 V -0.048799 2.591475 50 V 0.055731 3.065502 51 V 0.219855 1.930671 52 V 0.219950 1.930826 53 V 0.243934 1.979451 54 V 0.301236 2.176010 55 V 0.337707 2.335570 56 V 0.337727 2.335696 57 V 0.359299 2.442202 58 V 0.393501 2.905936 59 V 0.393509 2.906064 60 V 0.413647 2.476042 61 V 0.428302 2.520337 62 V 0.428319 2.520089 63 V 0.445558 2.614318 64 V 0.489412 2.254467 65 V 0.489428 2.254502 66 V 0.494351 2.749714 67 V 0.502330 2.525056 68 V 0.502347 2.524804 69 V 0.550180 2.269641 70 V 0.550809 2.587949 71 V 0.550833 2.586931 72 V 0.620423 2.785357 73 V 0.652606 2.708409 74 V 0.652702 2.708189 75 V 0.770445 3.058563 76 V 0.797954 2.658158 77 V 0.821081 2.627203 78 V 0.821115 2.627254 79 V 0.821832 2.625040 80 V 0.824166 2.648223 81 V 0.824172 2.648268 82 V 0.848929 2.656107 83 V 0.848979 2.656103 84 V 0.865565 2.829226 85 V 0.894404 2.722601 86 V 0.894451 2.722413 87 V 0.918774 2.821530 88 V 0.918817 2.821711 89 V 0.953954 2.976425 90 V 1.000379 2.822397 91 V 1.000423 2.822332 92 V 1.136581 2.847870 93 V 1.207724 3.085805 94 V 1.207793 3.085816 95 V 1.233843 3.539427 96 V 1.303871 3.704218 97 V 1.315739 4.475453 98 V 1.315781 4.475632 99 V 1.833931 2.893402 100 V 1.833975 2.893383 101 V 1.840955 3.472090 102 V 1.938598 3.261202 103 V 1.938611 3.261232 104 V 2.650460 5.882915 105 V 3.315012 10.524301 106 V 4.185387 14.731324 107 V 4.212545 14.858769 108 V 4.212589 14.858697 109 V 4.244652 14.678935 110 V 4.564502 13.320369 Total kinetic energy from orbitals= 2.274757543341D+03 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/402307/Gau-26280.EIn" output file "/scratch/webmo-13362/402307/Gau-26280.EOu" message file "/scratch/webmo-13362/402307/Gau-26280.EMs" fchk file "/scratch/webmo-13362/402307/Gau-26280.EFC" mat. el file "/scratch/webmo-13362/402307/Gau-26280.EUF" Writing Wrt12E file "/scratch/webmo-13362/402307/Gau-26280.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 6105 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: PCl4F (axial) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 P 1 s Cor( 1s) 2.00000 -75.47901 2 P 1 s Cor( 2s) 1.99999 -8.64753 3 P 1 s Val( 3s) 1.18422 -0.52838 4 P 1 s Ryd( 4s) 0.00247 0.41925 5 P 1 s Ryd( 5s) 0.00006 3.11863 6 P 1 px Cor( 2p) 1.99999 -4.94881 7 P 1 px Val( 3p) 0.77891 -0.24636 8 P 1 px Ryd( 4p) 0.01814 0.30657 9 P 1 py Cor( 2p) 1.99999 -4.94755 10 P 1 py Val( 3p) 0.65477 -0.15998 11 P 1 py Ryd( 4p) 0.01571 0.37254 12 P 1 pz Cor( 2p) 1.99999 -4.94881 13 P 1 pz Val( 3p) 0.77891 -0.24635 14 P 1 pz Ryd( 4p) 0.01814 0.30644 15 P 1 dxy Ryd( 3d) 0.01593 0.58234 16 P 1 dxz Ryd( 3d) 0.02563 0.63851 17 P 1 dyz Ryd( 3d) 0.01593 0.58233 18 P 1 dx2y2 Ryd( 3d) 0.03693 0.78556 19 P 1 dz2 Ryd( 3d) 0.02940 0.68759 20 Cl 2 s Cor( 1s) 2.00000 -101.52024 21 Cl 2 s Cor( 2s) 1.99999 -9.57977 22 Cl 2 s Val( 3s) 1.89541 -0.79405 23 Cl 2 s Ryd( 4s) 0.00204 0.67174 24 Cl 2 s Ryd( 5s) 0.00001 4.20522 25 Cl 2 px Cor( 2p) 1.99999 -7.27357 26 Cl 2 px Val( 3p) 1.40997 -0.36309 27 Cl 2 px Ryd( 4p) 0.00145 0.51586 28 Cl 2 py Cor( 2p) 2.00000 -7.26288 29 Cl 2 py Val( 3p) 1.96683 -0.36138 30 Cl 2 py Ryd( 4p) 0.00085 0.49532 31 Cl 2 pz Cor( 2p) 2.00000 -7.26461 32 Cl 2 pz Val( 3p) 1.90125 -0.36331 33 Cl 2 pz Ryd( 4p) 0.00022 0.48812 34 Cl 2 dxy Ryd( 3d) 0.00181 0.85885 35 Cl 2 dxz Ryd( 3d) 0.00210 0.85754 36 Cl 2 dyz Ryd( 3d) 0.00004 0.82253 37 Cl 2 dx2y2 Ryd( 3d) 0.00513 0.93973 38 Cl 2 dz2 Ryd( 3d) 0.00144 0.86219 39 F 3 s Cor( 1s) 2.00000 -24.72953 40 F 3 s Val( 2s) 1.90184 -1.10680 41 F 3 s Ryd( 3s) 0.00249 1.76845 42 F 3 s Ryd( 4s) 0.00014 3.93891 43 F 3 px Val( 2p) 1.95073 -0.44132 44 F 3 px Ryd( 3p) 0.00033 1.28985 45 F 3 py Val( 2p) 1.75189 -0.48001 46 F 3 py Ryd( 3p) 0.00035 1.85840 47 F 3 pz Val( 2p) 1.95073 -0.44132 48 F 3 pz Ryd( 3p) 0.00033 1.28990 49 F 3 dxy Ryd( 3d) 0.00234 1.88203 50 F 3 dxz Ryd( 3d) 0.00006 1.81554 51 F 3 dyz Ryd( 3d) 0.00234 1.88202 52 F 3 dx2y2 Ryd( 3d) 0.00301 2.16132 53 F 3 dz2 Ryd( 3d) 0.00104 1.93072 54 Cl 4 s Cor( 1s) 2.00000 -101.46614 55 Cl 4 s Cor( 2s) 1.99999 -9.56257 56 Cl 4 s Val( 3s) 1.92020 -0.77068 57 Cl 4 s Ryd( 4s) 0.00157 0.62125 58 Cl 4 s Ryd( 5s) 0.00001 4.22585 59 Cl 4 px Cor( 2p) 2.00000 -7.22804 60 Cl 4 px Val( 3p) 1.96457 -0.33578 61 Cl 4 px Ryd( 4p) 0.00046 0.49562 62 Cl 4 py Cor( 2p) 1.99999 -7.23751 63 Cl 4 py Val( 3p) 1.43052 -0.33035 64 Cl 4 py Ryd( 4p) 0.00113 0.56572 65 Cl 4 pz Cor( 2p) 2.00000 -7.22804 66 Cl 4 pz Val( 3p) 1.96456 -0.33578 67 Cl 4 pz Ryd( 4p) 0.00046 0.49568 68 Cl 4 dxy Ryd( 3d) 0.00129 0.86728 69 Cl 4 dxz Ryd( 3d) 0.00010 0.86269 70 Cl 4 dyz Ryd( 3d) 0.00129 0.86721 71 Cl 4 dx2y2 Ryd( 3d) 0.00406 0.94025 72 Cl 4 dz2 Ryd( 3d) 0.00141 0.88864 73 Cl 5 s Cor( 1s) 2.00000 -101.52025 74 Cl 5 s Cor( 2s) 1.99999 -9.57980 75 Cl 5 s Val( 3s) 1.89541 -0.79406 76 Cl 5 s Ryd( 4s) 0.00204 0.67172 77 Cl 5 s Ryd( 5s) 0.00001 4.20515 78 Cl 5 px Cor( 2p) 1.99999 -7.26687 79 Cl 5 px Val( 3p) 1.77843 -0.36327 80 Cl 5 px Ryd( 4p) 0.00053 0.49506 81 Cl 5 py Cor( 2p) 2.00000 -7.26289 82 Cl 5 py Val( 3p) 1.96683 -0.36139 83 Cl 5 py Ryd( 4p) 0.00085 0.49525 84 Cl 5 pz Cor( 2p) 1.99999 -7.27135 85 Cl 5 pz Val( 3p) 1.53280 -0.36315 86 Cl 5 pz Ryd( 4p) 0.00114 0.50894 87 Cl 5 dxy Ryd( 3d) 0.00048 0.83156 88 Cl 5 dxz Ryd( 3d) 0.00396 0.91397 89 Cl 5 dyz Ryd( 3d) 0.00137 0.84982 90 Cl 5 dx2y2 Ryd( 3d) 0.00092 0.84355 91 Cl 5 dz2 Ryd( 3d) 0.00378 0.90182 92 Cl 6 s Cor( 1s) 2.00000 -101.52025 93 Cl 6 s Cor( 2s) 1.99999 -9.57980 94 Cl 6 s Val( 3s) 1.89541 -0.79406 95 Cl 6 s Ryd( 4s) 0.00204 0.67172 96 Cl 6 s Ryd( 5s) 0.00001 4.20515 97 Cl 6 px Cor( 2p) 1.99999 -7.26687 98 Cl 6 px Val( 3p) 1.77843 -0.36327 99 Cl 6 px Ryd( 4p) 0.00053 0.49506 100 Cl 6 py Cor( 2p) 2.00000 -7.26289 101 Cl 6 py Val( 3p) 1.96683 -0.36139 102 Cl 6 py Ryd( 4p) 0.00085 0.49525 103 Cl 6 pz Cor( 2p) 1.99999 -7.27135 104 Cl 6 pz Val( 3p) 1.53280 -0.36315 105 Cl 6 pz Ryd( 4p) 0.00114 0.50894 106 Cl 6 dxy Ryd( 3d) 0.00048 0.83156 107 Cl 6 dxz Ryd( 3d) 0.00396 0.91397 108 Cl 6 dyz Ryd( 3d) 0.00137 0.84982 109 Cl 6 dx2y2 Ryd( 3d) 0.00092 0.84355 110 Cl 6 dz2 Ryd( 3d) 0.00378 0.90182 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- P 1 1.42489 9.99996 3.39681 0.17834 13.57511 Cl 2 -0.18853 9.99998 7.17346 0.01510 17.18853 F 3 -0.56764 2.00000 7.55519 0.01245 9.56764 Cl 4 -0.29161 9.99998 7.27985 0.01178 17.29161 Cl 5 -0.18855 9.99998 7.17348 0.01510 17.18855 Cl 6 -0.18855 9.99998 7.17348 0.01510 17.18855 ==================================================================== * Total * 0.00000 51.99987 39.75226 0.24787 92.00000 Natural Population --------------------------------------------------------- Core 51.99987 ( 99.9998% of 52) Valence 39.75226 ( 99.3806% of 40) Natural Minimal Basis 91.75213 ( 99.7306% of 92) Natural Rydberg Basis 0.24787 ( 0.2694% of 92) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- P 1 [core]3s( 1.18)3p( 2.21)3d( 0.12)4p( 0.05) Cl 2 [core]3s( 1.90)3p( 5.28)3d( 0.01) F 3 [core]2s( 1.90)2p( 5.65)3d( 0.01) Cl 4 [core]3s( 1.92)3p( 5.36)3d( 0.01) Cl 5 [core]3s( 1.90)3p( 5.28)3d( 0.01) Cl 6 [core]3s( 1.90)3p( 5.28)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 90.40249 1.59751 26 4 0 16 1 5 2 2 1.85 90.88415 1.11585 26 5 0 15 0 5 3 2 1.74 90.88415 1.11585 26 5 0 15 0 5 4 2 1.67 90.85439 1.14561 26 4 0 16 0 4 5 2 1.59 90.85439 1.14561 26 4 0 16 0 4 6 2 1.40 90.85439 1.14561 26 4 0 16 0 4 7 2 1.85 90.88415 1.11585 26 5 0 15 0 5 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 51.99987 (100.000% of 52) Valence Lewis 38.88427 ( 97.211% of 40) ================== ============================= Total Lewis 90.88415 ( 98.787% of 92) ----------------------------------------------------- Valence non-Lewis 0.94532 ( 1.028% of 92) Rydberg non-Lewis 0.17053 ( 0.185% of 92) ================== ============================= Total non-Lewis 1.11585 ( 1.213% of 92) ------------------------------------------------------- (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. (1.99999) 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 4. (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 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)Cl 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99999) CR ( 2)Cl 2 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 8. (1.99999) CR ( 3)Cl 2 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 9. (2.00000) CR ( 4)Cl 2 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 10. (2.00000) CR ( 5)Cl 2 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 11. (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 12. (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 13. (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 14. (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 15. (1.99999) 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 16. (2.00000) 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 17. (2.00000) CR ( 1)Cl 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 0.0000 0.0000 0.0000 0.0000 18. (1.99999) CR ( 2)Cl 5 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 19. (1.99999) CR ( 3)Cl 5 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 20. (2.00000) CR ( 4)Cl 5 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 21. (1.99999) CR ( 5)Cl 5 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 22. (2.00000) CR ( 1)Cl 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 0.0000 0.0000 0.0000 0.0000 23. (1.99999) CR ( 2)Cl 6 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 24. (1.99999) CR ( 3)Cl 6 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 25. (2.00000) CR ( 4)Cl 6 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 26. (1.99999) CR ( 5)Cl 6 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 27. (1.98500) LP ( 1)Cl 2 s( 85.53%)p 0.17( 14.47%)d 0.00( 0.00%) 0.0000 0.0000 0.9248 -0.0004 0.0007 0.0000 -0.3682 0.0074 0.0000 0.0954 0.0003 0.0000 0.0000 0.0000 0.0017 0.0000 0.0000 -0.0055 0.0040 28. (1.96811) LP ( 2)Cl 2 s( 0.96%)p99.99( 99.00%)d 0.05( 0.05%) 0.0000 0.0000 0.0978 0.0004 0.0001 0.0000 -0.0123 -0.0010 0.0000 -0.9949 -0.0082 0.0000 0.0000 0.0000 -0.0213 0.0000 0.0000 0.0013 0.0003 29. (1.90305) LP ( 3)Cl 2 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0062 0.0000 0.0301 0.0011 0.0000 0.0000 30. (1.97977) LP ( 1) F 3 s( 74.27%)p 0.35( 25.72%)d 0.00( 0.01%) 0.0000 0.8618 -0.0052 -0.0011 0.0000 0.0000 -0.5071 0.0055 0.0000 0.0000 0.0000 0.0000 0.0000 0.0103 0.0060 31. (1.95302) 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 -0.9994 -0.0021 0.0000 0.0000 0.0000 0.0000 -0.0342 0.0000 0.0000 -0.0004 0.0006 32. (1.95302) 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 0.0000 0.0000 0.0000 0.0000 0.9994 0.0021 0.0000 -0.0007 0.0342 0.0000 0.0000 33. (1.98344) LP ( 1)Cl 4 s( 89.70%)p 0.11( 10.30%)d 0.00( 0.00%) 0.0000 0.0000 0.9471 -0.0011 0.0005 0.0000 0.0000 0.0000 0.0000 0.3208 -0.0069 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0030 0.0017 34. (1.96546) LP ( 2)Cl 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9998 -0.0064 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0203 0.0000 0.0000 -0.0005 0.0009 35. (1.96545) LP ( 3)Cl 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0064 0.0000 -0.0011 -0.0203 0.0000 0.0000 36. (1.98500) LP ( 1)Cl 5 s( 85.52%)p 0.17( 14.47%)d 0.00( 0.00%) 0.0000 0.0000 0.9248 -0.0004 0.0007 0.0000 0.1841 -0.0037 0.0000 0.0955 0.0003 0.0000 0.3188 -0.0064 -0.0009 -0.0054 -0.0015 -0.0009 -0.0041 37. (1.96811) LP ( 2)Cl 5 s( 0.96%)p99.99( 99.00%)d 0.05( 0.05%) 0.0000 0.0000 0.0979 0.0004 0.0000 0.0000 0.0062 0.0005 0.0000 -0.9949 -0.0082 0.0000 0.0106 0.0009 0.0106 0.0003 0.0184 0.0010 0.0008 38. (1.90304) LP ( 3)Cl 5 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8656 -0.0054 0.0000 -0.0001 0.0000 0.0000 0.4998 0.0031 -0.0009 0.0150 0.0005 0.0130 -0.0226 39. (1.98500) LP ( 1)Cl 6 s( 85.52%)p 0.17( 14.47%)d 0.00( 0.00%) 0.0000 0.0000 0.9248 -0.0004 0.0007 0.0000 0.1841 -0.0037 0.0000 0.0955 0.0003 0.0000 -0.3188 0.0064 -0.0009 0.0054 0.0015 -0.0009 -0.0041 40. (1.96811) LP ( 2)Cl 6 s( 0.96%)p99.99( 99.00%)d 0.05( 0.05%) 0.0000 0.0000 0.0979 0.0004 0.0000 0.0000 0.0062 0.0005 0.0000 -0.9949 -0.0082 0.0000 -0.0106 -0.0009 0.0106 -0.0003 -0.0184 0.0010 0.0008 41. (1.90304) LP ( 3)Cl 6 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8656 -0.0054 0.0000 -0.0001 0.0000 0.0000 -0.4998 -0.0031 -0.0009 -0.0150 -0.0005 0.0130 -0.0226 42. (1.91727) BD ( 1) P 1-Cl 2 ( 34.18%) 0.5846* P 1 s( 21.24%)p 3.09( 65.55%)d 0.62( 13.21%) 0.0000 0.0000 0.4608 0.0010 -0.0054 0.0000 -0.8076 -0.0510 0.0000 -0.0243 -0.0053 0.0000 0.0000 0.0000 -0.0059 0.0000 0.0000 0.3547 0.0795 ( 65.82%) 0.8113*Cl 2 s( 13.49%)p 6.38( 86.01%)d 0.04( 0.51%) 0.0000 0.0000 0.3671 -0.0094 -0.0028 0.0000 0.9267 -0.0255 0.0000 0.0246 0.0023 0.0000 0.0000 0.0000 0.0050 0.0000 0.0000 0.0629 -0.0330 43. (1.90951) BD ( 1) P 1- F 3 ( 13.35%) 0.3654* P 1 s( 17.03%)p 2.79( 47.52%)d 2.08( 35.45%) 0.0000 0.0000 0.4119 -0.0205 0.0169 0.0000 0.0000 0.0000 0.0000 -0.6890 -0.0207 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5156 -0.2977 ( 86.65%) 0.9308* F 3 s( 25.72%)p 2.88( 74.06%)d 0.01( 0.22%) 0.0000 0.5071 0.0023 0.0026 0.0000 0.0000 0.8606 -0.0044 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0410 -0.0237 44. (1.85430) BD ( 1) P 1-Cl 4 ( 29.12%) 0.5397* P 1 s( 19.36%)p 2.70( 52.23%)d 1.47( 28.41%) 0.0000 0.0000 0.4396 0.0170 0.0049 0.0000 0.0000 0.0000 0.0000 0.7226 0.0114 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4616 -0.2665 ( 70.88%) 0.8419*Cl 4 s( 10.27%)p 8.69( 89.31%)d 0.04( 0.42%) 0.0000 0.0000 0.3204 -0.0075 -0.0023 0.0000 0.0000 0.0000 0.0000 -0.9447 0.0240 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0559 -0.0323 45. (1.91727) BD ( 1) P 1-Cl 5 ( 34.17%) 0.5846* P 1 s( 21.24%)p 3.09( 65.55%)d 0.62( 13.22%) 0.0000 0.0000 0.4608 0.0009 -0.0054 0.0000 0.4038 0.0255 0.0000 -0.0243 -0.0053 0.0000 0.6994 0.0442 0.0030 0.0939 0.0051 0.2733 0.2204 ( 65.83%) 0.8113*Cl 5 s( 13.49%)p 6.38( 86.01%)d 0.04( 0.51%) 0.0000 0.0000 0.3671 -0.0094 -0.0028 0.0000 -0.4634 0.0128 0.0000 0.0246 0.0023 0.0000 -0.8026 0.0221 -0.0025 0.0520 -0.0043 0.0178 0.0450 46. (1.91727) BD ( 1) P 1-Cl 6 ( 34.17%) 0.5846* P 1 s( 21.24%)p 3.09( 65.55%)d 0.62( 13.22%) 0.0000 0.0000 0.4608 0.0009 -0.0054 0.0000 0.4038 0.0255 0.0000 -0.0243 -0.0053 0.0000 -0.6994 -0.0442 0.0030 -0.0939 -0.0051 0.2733 0.2204 ( 65.83%) 0.8113*Cl 6 s( 13.49%)p 6.38( 86.01%)d 0.04( 0.51%) 0.0000 0.0000 0.3671 -0.0094 -0.0028 0.0000 -0.4634 0.0128 0.0000 0.0246 0.0023 0.0000 0.8026 -0.0221 -0.0025 -0.0520 0.0043 0.0178 0.0450 ---------------- non-Lewis ---------------------------------------------------- 47. (0.18936) BD*( 1) P 1-Cl 2 ( 65.82%) 0.8113* P 1 s( 21.24%)p 3.09( 65.55%)d 0.62( 13.21%) 0.0000 0.0000 0.4608 0.0010 -0.0054 0.0000 -0.8076 -0.0510 0.0000 -0.0243 -0.0053 0.0000 0.0000 0.0000 -0.0059 0.0000 0.0000 0.3547 0.0795 ( 34.18%) -0.5846*Cl 2 s( 13.49%)p 6.38( 86.01%)d 0.04( 0.51%) 0.0000 0.0000 0.3671 -0.0094 -0.0028 0.0000 0.9267 -0.0255 0.0000 0.0246 0.0023 0.0000 0.0000 0.0000 0.0050 0.0000 0.0000 0.0629 -0.0330 48. (0.17668) BD*( 1) P 1- F 3 ( 86.65%) 0.9308* P 1 s( 17.03%)p 2.79( 47.52%)d 2.08( 35.45%) 0.0000 0.0000 0.4119 -0.0205 0.0169 0.0000 0.0000 0.0000 0.0000 -0.6890 -0.0207 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5156 -0.2977 ( 13.35%) -0.3654* F 3 s( 25.72%)p 2.88( 74.06%)d 0.01( 0.22%) 0.0000 0.5071 0.0023 0.0026 0.0000 0.0000 0.8606 -0.0044 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0410 -0.0237 49. (0.20055) BD*( 1) P 1-Cl 4 ( 70.88%) 0.8419* P 1 s( 19.36%)p 2.70( 52.23%)d 1.47( 28.41%) 0.0000 0.0000 0.4396 0.0170 0.0049 0.0000 0.0000 0.0000 0.0000 0.7226 0.0114 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4616 -0.2665 ( 29.12%) -0.5397*Cl 4 s( 10.27%)p 8.69( 89.31%)d 0.04( 0.42%) 0.0000 0.0000 0.3204 -0.0075 -0.0023 0.0000 0.0000 0.0000 0.0000 -0.9447 0.0240 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0559 -0.0323 50. (0.18937) BD*( 1) P 1-Cl 5 ( 65.83%) 0.8113* P 1 s( 21.24%)p 3.09( 65.55%)d 0.62( 13.22%) 0.0000 0.0000 0.4608 0.0009 -0.0054 0.0000 0.4038 0.0255 0.0000 -0.0243 -0.0053 0.0000 0.6994 0.0442 0.0030 0.0939 0.0051 0.2733 0.2204 ( 34.17%) -0.5846*Cl 5 s( 13.49%)p 6.38( 86.01%)d 0.04( 0.51%) 0.0000 0.0000 0.3671 -0.0094 -0.0028 0.0000 -0.4634 0.0128 0.0000 0.0246 0.0023 0.0000 -0.8026 0.0221 -0.0025 0.0520 -0.0043 0.0178 0.0450 51. (0.18937) BD*( 1) P 1-Cl 6 ( 65.83%) 0.8113* P 1 s( 21.24%)p 3.09( 65.55%)d 0.62( 13.22%) 0.0000 0.0000 0.4608 0.0009 -0.0054 0.0000 0.4038 0.0255 0.0000 -0.0243 -0.0053 0.0000 -0.6994 -0.0442 0.0030 -0.0939 -0.0051 0.2733 0.2204 ( 34.17%) -0.5846*Cl 6 s( 13.49%)p 6.38( 86.01%)d 0.04( 0.51%) 0.0000 0.0000 0.3671 -0.0094 -0.0028 0.0000 -0.4634 0.0128 0.0000 0.0246 0.0023 0.0000 0.8026 -0.0221 -0.0025 -0.0520 0.0043 0.0178 0.0450 52. (0.04139) RY ( 1) P 1 s( 0.00%)p 1.00( 42.22%)d 1.37( 57.78%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1423 0.6340 0.0000 0.7584 0.0510 0.0000 0.0000 53. (0.04138) RY ( 2) P 1 s( 0.00%)p 1.00( 42.21%)d 1.37( 57.79%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.1423 0.6339 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0510 0.0000 0.0000 -0.3792 0.6568 54. (0.01702) RY ( 3) P 1 s( 4.51%)p21.18( 95.49%)d 0.00( 0.00%) 0.0000 0.0000 0.0105 0.2110 -0.0209 0.0000 0.0000 -0.0001 0.0000 -0.0281 0.9768 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0017 -0.0011 55. (0.01589) RY ( 4) P 1 s( 0.00%)p 1.00( 0.17%)d99.99( 99.83%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0003 0.0408 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 -0.9986 0.0000 0.0000 -0.0165 0.0286 56. (0.01589) RY ( 5) P 1 s( 0.00%)p 1.00( 0.17%)d99.99( 99.83%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 -0.0409 0.0000 -0.0331 0.9986 0.0000 0.0000 57. (0.00606) RY ( 6) P 1 s( 0.00%)p 1.00( 59.39%)d 0.68( 40.61%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0368 -0.7698 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0104 0.0000 0.0000 -0.3186 0.5518 58. (0.00606) RY ( 7) P 1 s( 0.00%)p 1.00( 59.38%)d 0.68( 40.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0369 0.7697 0.0000 -0.6372 0.0104 0.0000 0.0000 59. (0.00155) RY ( 8) P 1 s( 95.58%)p 0.05( 4.41%)d 0.00( 0.00%) 0.0000 0.0000 -0.0027 0.9739 0.0856 0.0000 0.0000 0.0001 0.0000 -0.0203 -0.2091 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0019 -0.0013 60. (0.00002) RY ( 9) P 1 s( 99.81%)p 0.00( 0.16%)d 0.00( 0.03%) 61. (0.00333) RY ( 1)Cl 2 s( 64.27%)p 0.48( 30.94%)d 0.07( 4.79%) 0.0000 0.0000 0.0081 0.8017 0.0030 0.0000 0.0333 0.5277 0.0000 0.0013 0.1726 0.0000 0.0000 0.0000 -0.1271 0.0000 0.0000 -0.1545 0.0884 62. (0.00087) RY ( 2)Cl 2 s( 0.09%)p23.36( 2.18%)d99.99( 97.73%) 0.0000 0.0000 0.0015 0.0304 0.0030 0.0000 0.0074 0.1245 0.0000 -0.0218 0.0760 0.0000 0.0000 0.0000 0.9812 0.0000 0.0000 -0.0966 0.0720 63. (0.00066) RY ( 3)Cl 2 s( 4.42%)p20.19( 89.28%)d 1.42( 6.29%) 0.0000 0.0000 -0.0004 0.2103 -0.0023 0.0000 -0.0013 0.0386 0.0000 0.0060 -0.9441 0.0000 0.0000 0.0000 0.0763 0.0000 0.0000 -0.0304 -0.2371 64. (0.00049) RY ( 4)Cl 2 s( 0.00%)p 1.00( 24.79%)d 3.03( 75.21%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0231 -0.4973 0.0000 0.8659 0.0489 0.0000 0.0000 65. (0.00012) RY ( 5)Cl 2 s( 3.30%)p 0.34( 1.14%)d28.92( 95.56%) 0.0000 0.0000 -0.0149 0.1283 -0.1280 0.0000 -0.0477 0.0823 0.0000 -0.0007 -0.0482 0.0000 0.0000 0.0000 0.0674 0.0000 0.0000 0.9499 0.2206 66. (0.00009) RY ( 6)Cl 2 s( 7.10%)p 2.00( 14.21%)d11.09( 78.69%) 67. (0.00006) RY ( 7)Cl 2 s( 0.00%)p 1.00( 39.79%)d 1.51( 60.21%) 68. (0.00002) RY ( 8)Cl 2 s( 0.00%)p 1.00( 35.51%)d 1.82( 64.49%) 69. (0.00001) RY ( 9)Cl 2 s( 34.00%)p 1.59( 54.02%)d 0.35( 11.98%) 70. (0.00000) RY (10)Cl 2 s( 86.84%)p 0.10( 8.75%)d 0.05( 4.41%) 71. (0.00265) RY ( 1) F 3 s( 89.31%)p 0.11( 10.24%)d 0.01( 0.45%) 0.0000 0.0032 0.9446 -0.0277 0.0000 0.0000 0.0010 0.3199 0.0000 0.0000 0.0000 0.0000 0.0000 0.0583 0.0337 72. (0.00035) RY ( 2) F 3 s( 0.00%)p 1.00( 92.95%)d 0.08( 7.05%) 0.0000 0.0000 0.0000 0.0001 -0.0047 0.9641 0.0000 0.0000 0.0000 0.0000 0.0829 0.0000 0.0000 -0.1261 0.2184 73. (0.00035) RY ( 3) F 3 s( 0.00%)p 1.00( 92.96%)d 0.08( 7.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0046 0.9641 0.0000 0.2521 0.0828 0.0000 0.0000 74. (0.00016) RY ( 4) F 3 s( 78.21%)p 0.11( 8.54%)d 0.17( 13.25%) 0.0000 0.0057 0.0986 0.8788 0.0000 -0.0001 0.0122 -0.2920 0.0000 0.0000 0.0001 0.0000 0.0000 0.3153 0.1820 75. (0.00008) RY ( 5) F 3 s( 0.00%)p 1.00( 4.67%)d20.42( 95.33%) 76. (0.00008) RY ( 6) F 3 s( 0.00%)p 1.00( 4.66%)d20.44( 95.34%) 77. (0.00002) RY ( 7) F 3 s( 0.00%)p 1.00( 2.50%)d39.06( 97.50%) 78. (0.00002) RY ( 8) F 3 s( 0.00%)p 1.00( 2.50%)d39.05( 97.50%) 79. (0.00001) RY ( 9) F 3 s( 8.60%)p 6.32( 54.34%)d 4.31( 37.06%) 80. (0.00001) RY (10) F 3 s( 23.90%)p 1.13( 27.11%)d 2.05( 48.99%) 81. (0.00263) RY ( 1)Cl 4 s( 65.93%)p 0.43( 28.46%)d 0.09( 5.61%) 0.0000 0.0000 0.0076 0.8119 0.0067 0.0000 0.0000 0.0001 0.0000 -0.0336 -0.5324 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2050 0.1184 82. (0.00067) RY ( 2)Cl 4 s( 0.00%)p 1.00( 38.86%)d 1.57( 61.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0118 0.6233 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7796 0.0000 0.0000 0.0301 -0.0522 83. (0.00067) RY ( 3)Cl 4 s( 0.00%)p 1.00( 38.90%)d 1.57( 61.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0118 0.6236 0.0000 -0.0603 0.7793 0.0000 0.0000 84. (0.00024) RY ( 4)Cl 4 s( 0.00%)p 1.00( 47.35%)d 1.11( 52.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0142 0.6880 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.5099 0.0000 0.0000 -0.2582 0.4470 85. (0.00024) RY ( 5)Cl 4 s( 0.00%)p 1.00( 47.31%)d 1.11( 52.69%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0143 0.6877 0.0000 0.5164 -0.5101 0.0000 0.0000 86. (0.00006) RY ( 6)Cl 4 s( 6.81%)p 0.10( 0.66%)d13.59( 92.53%) 87. (0.00004) RY ( 7)Cl 4 s( 0.00%)p 1.00( 13.83%)d 6.23( 86.17%) 88. (0.00004) RY ( 8)Cl 4 s( 0.00%)p 1.00( 13.83%)d 6.23( 86.17%) 89. (0.00004) RY ( 9)Cl 4 s( 31.72%)p 2.14( 67.85%)d 0.01( 0.43%) 90. (0.00000) RY (10)Cl 4 s( 95.56%)p 0.04( 3.42%)d 0.01( 1.02%) 91. (0.00333) RY ( 1)Cl 5 s( 64.27%)p 0.48( 30.94%)d 0.07( 4.79%) 0.0000 0.0000 0.0081 0.8016 0.0031 0.0000 -0.0167 -0.2638 0.0000 0.0013 0.1728 0.0000 -0.0289 -0.4571 0.0636 -0.1332 0.1100 -0.0391 -0.1114 92. (0.00087) RY ( 2)Cl 5 s( 0.09%)p23.70( 2.19%)d99.99( 97.72%) 0.0000 0.0000 0.0015 0.0302 0.0029 0.0000 -0.0037 -0.0622 0.0000 -0.0218 0.0764 0.0000 -0.0064 -0.1079 -0.4907 -0.0958 -0.8497 -0.0136 -0.0720 93. (0.00066) RY ( 3)Cl 5 s( 4.43%)p20.16( 89.28%)d 1.42( 6.29%) 0.0000 0.0000 -0.0004 0.2104 -0.0023 0.0000 0.0007 -0.0190 0.0000 0.0060 -0.9441 0.0000 0.0011 -0.0338 -0.0384 0.1646 -0.0663 -0.1727 0.0096 94. (0.00049) RY ( 4)Cl 5 s( 0.00%)p 1.00( 24.76%)d 3.04( 75.24%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0200 -0.4305 0.0000 0.0000 -0.0005 0.0000 0.0115 0.2484 0.0422 -0.4330 -0.0247 -0.3750 0.6495 95. (0.00012) RY ( 5)Cl 5 s( 3.30%)p 0.35( 1.14%)d28.98( 95.56%) 0.0000 0.0000 -0.0149 0.1282 -0.1278 0.0000 0.0239 -0.0413 0.0000 -0.0007 -0.0483 0.0000 0.0413 -0.0713 -0.0335 0.2455 -0.0586 0.7373 0.5892 96. (0.00009) RY ( 6)Cl 5 s( 7.10%)p 2.00( 14.19%)d11.09( 78.71%) 97. (0.00006) RY ( 7)Cl 5 s( 0.00%)p 1.00( 39.88%)d 1.51( 60.12%) 98. (0.00002) RY ( 8)Cl 5 s( 0.00%)p 1.00( 35.45%)d 1.82( 64.55%) 99. (0.00001) RY ( 9)Cl 5 s( 34.00%)p 1.59( 54.02%)d 0.35( 11.97%) 100. (0.00000) RY (10)Cl 5 s( 86.84%)p 0.10( 8.75%)d 0.05( 4.41%) 101. (0.00333) RY ( 1)Cl 6 s( 64.27%)p 0.48( 30.94%)d 0.07( 4.79%) 0.0000 0.0000 0.0081 0.8016 0.0031 0.0000 -0.0167 -0.2638 0.0000 0.0013 0.1728 0.0000 0.0289 0.4571 0.0636 0.1332 -0.1100 -0.0391 -0.1114 102. (0.00087) RY ( 2)Cl 6 s( 0.09%)p23.70( 2.19%)d99.99( 97.72%) 0.0000 0.0000 0.0015 0.0302 0.0029 0.0000 -0.0037 -0.0622 0.0000 -0.0218 0.0764 0.0000 0.0064 0.1079 -0.4907 0.0958 0.8497 -0.0136 -0.0720 103. (0.00066) RY ( 3)Cl 6 s( 4.43%)p20.16( 89.28%)d 1.42( 6.29%) 0.0000 0.0000 -0.0004 0.2104 -0.0023 0.0000 0.0007 -0.0190 0.0000 0.0060 -0.9441 0.0000 -0.0011 0.0338 -0.0384 -0.1646 0.0663 -0.1727 0.0096 104. (0.00049) RY ( 4)Cl 6 s( 0.00%)p 1.00( 24.76%)d 3.04( 75.24%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0200 -0.4305 0.0000 0.0000 -0.0005 0.0000 -0.0115 -0.2484 0.0422 0.4330 0.0247 -0.3750 0.6495 105. (0.00012) RY ( 5)Cl 6 s( 3.30%)p 0.35( 1.14%)d28.98( 95.56%) 0.0000 0.0000 -0.0149 0.1282 -0.1278 0.0000 0.0239 -0.0413 0.0000 -0.0007 -0.0483 0.0000 -0.0413 0.0713 -0.0335 -0.2455 0.0586 0.7373 0.5892 106. (0.00009) RY ( 6)Cl 6 s( 7.10%)p 2.00( 14.19%)d11.09( 78.71%) 107. (0.00006) RY ( 7)Cl 6 s( 0.00%)p 1.00( 39.88%)d 1.51( 60.12%) 108. (0.00002) RY ( 8)Cl 6 s( 0.00%)p 1.00( 35.45%)d 1.82( 64.55%) 109. (0.00001) RY ( 9)Cl 6 s( 34.00%)p 1.59( 54.02%)d 0.35( 11.97%) 110. (0.00000) RY (10)Cl 6 s( 86.84%)p 0.10( 8.75%)d 0.05( 4.41%) 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 =============================================================================== 28. LP ( 2)Cl 2 -- -- 90.0 272.5 -- -- -- -- 29. LP ( 3)Cl 2 -- -- 4.1 2.1 -- -- -- -- 30. LP ( 1) F 3 -- -- 90.0 270.0 -- -- -- -- 31. LP ( 2) F 3 -- -- 90.0 0.3 -- -- -- -- 32. LP ( 3) F 3 -- -- 179.7 91.6 -- -- -- -- 34. LP ( 2)Cl 4 -- -- 90.0 357.2 -- -- -- -- 35. LP ( 3)Cl 4 -- -- 2.9 266.3 -- -- -- -- 37. LP ( 2)Cl 5 -- -- 92.2 268.7 -- -- -- -- 38. LP ( 3)Cl 5 -- -- 64.1 179.8 -- -- -- -- 40. LP ( 2)Cl 6 -- -- 87.8 268.7 -- -- -- -- 41. LP ( 3)Cl 6 -- -- 115.9 179.8 -- -- -- -- 42. BD ( 1) P 1-Cl 2 90.0 181.1 90.0 178.6 2.5 -- -- -- 45. BD ( 1) P 1-Cl 5 30.0 357.8 30.0 2.7 2.5 -- -- -- 46. BD ( 1) P 1-Cl 6 150.0 357.8 150.0 2.7 2.5 -- -- -- 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 27. LP ( 1)Cl 2 50. BD*( 1) P 1-Cl 5 1.11 0.78 0.026 27. LP ( 1)Cl 2 51. BD*( 1) P 1-Cl 6 1.11 0.78 0.026 27. LP ( 1)Cl 2 53. RY ( 2) P 1 1.28 1.14 0.034 27. LP ( 1)Cl 2 57. RY ( 6) P 1 2.15 1.27 0.047 28. LP ( 2)Cl 2 48. BD*( 1) P 1- F 3 3.89 0.73 0.048 28. LP ( 2)Cl 2 49. BD*( 1) P 1-Cl 4 2.74 0.49 0.033 28. LP ( 2)Cl 2 55. RY ( 4) P 1 2.13 0.95 0.040 29. LP ( 3)Cl 2 50. BD*( 1) P 1-Cl 5 6.45 0.40 0.045 29. LP ( 3)Cl 2 51. BD*( 1) P 1-Cl 6 6.45 0.40 0.045 29. LP ( 3)Cl 2 52. RY ( 1) P 1 4.38 0.76 0.052 30. LP ( 1) F 3 49. BD*( 1) P 1-Cl 4 7.74 1.04 0.080 30. LP ( 1) F 3 54. RY ( 3) P 1 8.00 1.28 0.090 31. LP ( 2) F 3 47. BD*( 1) P 1-Cl 2 5.97 0.48 0.048 31. LP ( 2) F 3 50. BD*( 1) P 1-Cl 5 1.49 0.48 0.024 31. LP ( 2) F 3 51. BD*( 1) P 1-Cl 6 1.49 0.48 0.024 31. LP ( 2) F 3 53. RY ( 2) P 1 0.88 0.84 0.024 31. LP ( 2) F 3 55. RY ( 4) P 1 5.00 1.02 0.064 32. LP ( 3) F 3 50. BD*( 1) P 1-Cl 5 4.48 0.48 0.041 32. LP ( 3) F 3 51. BD*( 1) P 1-Cl 6 4.48 0.48 0.041 32. LP ( 3) F 3 52. RY ( 1) P 1 0.88 0.84 0.024 32. LP ( 3) F 3 56. RY ( 5) P 1 5.00 1.02 0.064 33. LP ( 1)Cl 4 48. BD*( 1) P 1- F 3 5.06 1.10 0.066 33. LP ( 1)Cl 4 54. RY ( 3) P 1 2.60 1.09 0.048 34. LP ( 2)Cl 4 47. BD*( 1) P 1-Cl 2 3.26 0.37 0.031 34. LP ( 2)Cl 4 50. BD*( 1) P 1-Cl 5 0.82 0.37 0.016 34. LP ( 2)Cl 4 51. BD*( 1) P 1-Cl 6 0.82 0.37 0.016 34. LP ( 2)Cl 4 55. RY ( 4) P 1 1.67 0.92 0.035 35. LP ( 3)Cl 4 50. BD*( 1) P 1-Cl 5 2.45 0.37 0.027 35. LP ( 3)Cl 4 51. BD*( 1) P 1-Cl 6 2.45 0.37 0.027 35. LP ( 3)Cl 4 56. RY ( 5) P 1 1.67 0.92 0.035 36. LP ( 1)Cl 5 47. BD*( 1) P 1-Cl 2 1.11 0.78 0.026 36. LP ( 1)Cl 5 51. BD*( 1) P 1-Cl 6 1.11 0.78 0.026 36. LP ( 1)Cl 5 52. RY ( 1) P 1 0.96 1.14 0.030 36. LP ( 1)Cl 5 57. RY ( 6) P 1 0.54 1.27 0.023 36. LP ( 1)Cl 5 58. RY ( 7) P 1 1.61 1.27 0.040 37. LP ( 2)Cl 5 48. BD*( 1) P 1- F 3 3.89 0.73 0.048 37. LP ( 2)Cl 5 49. BD*( 1) P 1-Cl 4 2.74 0.49 0.033 37. LP ( 2)Cl 5 55. RY ( 4) P 1 0.53 0.95 0.020 37. LP ( 2)Cl 5 56. RY ( 5) P 1 1.60 0.95 0.035 38. LP ( 3)Cl 5 47. BD*( 1) P 1-Cl 2 6.45 0.40 0.045 38. LP ( 3)Cl 5 51. BD*( 1) P 1-Cl 6 6.45 0.40 0.045 38. LP ( 3)Cl 5 52. RY ( 1) P 1 1.09 0.76 0.026 38. LP ( 3)Cl 5 53. RY ( 2) P 1 3.28 0.76 0.045 39. LP ( 1)Cl 6 47. BD*( 1) P 1-Cl 2 1.11 0.78 0.026 39. LP ( 1)Cl 6 50. BD*( 1) P 1-Cl 5 1.11 0.78 0.026 39. LP ( 1)Cl 6 52. RY ( 1) P 1 0.96 1.14 0.030 39. LP ( 1)Cl 6 57. RY ( 6) P 1 0.54 1.27 0.023 39. LP ( 1)Cl 6 58. RY ( 7) P 1 1.61 1.27 0.040 40. LP ( 2)Cl 6 48. BD*( 1) P 1- F 3 3.89 0.73 0.048 40. LP ( 2)Cl 6 49. BD*( 1) P 1-Cl 4 2.74 0.49 0.033 40. LP ( 2)Cl 6 55. RY ( 4) P 1 0.53 0.95 0.020 40. LP ( 2)Cl 6 56. RY ( 5) P 1 1.60 0.95 0.035 41. LP ( 3)Cl 6 47. BD*( 1) P 1-Cl 2 6.45 0.40 0.045 41. LP ( 3)Cl 6 50. BD*( 1) P 1-Cl 5 6.45 0.40 0.045 41. LP ( 3)Cl 6 52. RY ( 1) P 1 1.09 0.76 0.026 41. LP ( 3)Cl 6 53. RY ( 2) P 1 3.28 0.76 0.045 42. BD ( 1) P 1-Cl 2 48. BD*( 1) P 1- F 3 36.70 0.97 0.168 42. BD ( 1) P 1-Cl 2 49. BD*( 1) P 1-Cl 4 34.93 0.73 0.143 42. BD ( 1) P 1-Cl 2 50. BD*( 1) P 1-Cl 5 1.75 0.64 0.030 42. BD ( 1) P 1-Cl 2 51. BD*( 1) P 1-Cl 6 1.75 0.64 0.030 42. BD ( 1) P 1-Cl 2 71. RY ( 1) F 3 2.13 2.63 0.067 42. BD ( 1) P 1-Cl 2 80. RY (10) F 3 0.93 3.77 0.053 42. BD ( 1) P 1-Cl 2 86. RY ( 6)Cl 4 1.06 1.65 0.037 43. BD ( 1) P 1- F 3 47. BD*( 1) P 1-Cl 2 20.70 0.84 0.118 43. BD ( 1) P 1- F 3 48. BD*( 1) P 1- F 3 1.44 1.17 0.037 43. BD ( 1) P 1- F 3 49. BD*( 1) P 1-Cl 4 24.56 0.93 0.135 43. BD ( 1) P 1- F 3 50. BD*( 1) P 1-Cl 5 20.70 0.84 0.118 43. BD ( 1) P 1- F 3 51. BD*( 1) P 1-Cl 6 20.70 0.84 0.118 43. BD ( 1) P 1- F 3 54. RY ( 3) P 1 0.79 1.16 0.027 43. BD ( 1) P 1- F 3 71. RY ( 1) F 3 1.64 2.83 0.061 43. BD ( 1) P 1- F 3 80. RY (10) F 3 0.53 3.97 0.041 43. BD ( 1) P 1- F 3 86. RY ( 6)Cl 4 0.57 1.84 0.029 44. BD ( 1) P 1-Cl 4 47. BD*( 1) P 1-Cl 2 29.97 0.54 0.114 44. BD ( 1) P 1-Cl 4 48. BD*( 1) P 1- F 3 37.08 0.87 0.160 44. BD ( 1) P 1-Cl 4 49. BD*( 1) P 1-Cl 4 4.13 0.63 0.045 44. BD ( 1) P 1-Cl 4 50. BD*( 1) P 1-Cl 5 29.97 0.54 0.114 44. BD ( 1) P 1-Cl 4 51. BD*( 1) P 1-Cl 6 29.97 0.54 0.114 44. BD ( 1) P 1-Cl 4 71. RY ( 1) F 3 2.61 2.53 0.072 44. BD ( 1) P 1-Cl 4 80. RY (10) F 3 1.38 3.67 0.064 44. BD ( 1) P 1-Cl 4 86. RY ( 6)Cl 4 0.87 1.54 0.033 45. BD ( 1) P 1-Cl 5 47. BD*( 1) P 1-Cl 2 1.75 0.64 0.030 45. BD ( 1) P 1-Cl 5 48. BD*( 1) P 1- F 3 36.70 0.97 0.168 45. BD ( 1) P 1-Cl 5 49. BD*( 1) P 1-Cl 4 34.93 0.73 0.143 45. BD ( 1) P 1-Cl 5 51. BD*( 1) P 1-Cl 6 1.75 0.64 0.030 45. BD ( 1) P 1-Cl 5 71. RY ( 1) F 3 2.13 2.63 0.067 45. BD ( 1) P 1-Cl 5 80. RY (10) F 3 0.93 3.77 0.053 45. BD ( 1) P 1-Cl 5 86. RY ( 6)Cl 4 1.06 1.65 0.037 46. BD ( 1) P 1-Cl 6 47. BD*( 1) P 1-Cl 2 1.75 0.64 0.030 46. BD ( 1) P 1-Cl 6 48. BD*( 1) P 1- F 3 36.70 0.97 0.168 46. BD ( 1) P 1-Cl 6 49. BD*( 1) P 1-Cl 4 34.93 0.73 0.143 46. BD ( 1) P 1-Cl 6 50. BD*( 1) P 1-Cl 5 1.75 0.64 0.030 46. BD ( 1) P 1-Cl 6 71. RY ( 1) F 3 2.13 2.63 0.067 46. BD ( 1) P 1-Cl 6 80. RY (10) F 3 0.93 3.77 0.053 46. BD ( 1) P 1-Cl 6 86. RY ( 6)Cl 4 1.06 1.65 0.037 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (FPCl4) ------ Lewis -------------------------------------- 1. CR ( 1) P 1 2.00000 -75.47901 2. CR ( 2) P 1 1.99999 -8.64753 3. CR ( 3) P 1 1.99999 -4.94881 4. CR ( 4) P 1 1.99999 -4.94755 5. CR ( 5) P 1 1.99999 -4.94881 6. CR ( 1)Cl 2 2.00000 -101.52024 7. CR ( 2)Cl 2 1.99999 -9.57977 8. CR ( 3)Cl 2 1.99999 -7.27357 9. CR ( 4)Cl 2 2.00000 -7.26288 10. CR ( 5)Cl 2 2.00000 -7.26461 11. CR ( 1) F 3 2.00000 -24.72953 12. CR ( 1)Cl 4 2.00000 -101.46614 13. CR ( 2)Cl 4 1.99999 -9.56257 14. CR ( 3)Cl 4 2.00000 -7.22804 15. CR ( 4)Cl 4 1.99999 -7.23751 16. CR ( 5)Cl 4 2.00000 -7.22804 17. CR ( 1)Cl 5 2.00000 -101.52025 18. CR ( 2)Cl 5 1.99999 -9.57980 19. CR ( 3)Cl 5 1.99999 -7.26687 20. CR ( 4)Cl 5 2.00000 -7.26289 21. CR ( 5)Cl 5 1.99999 -7.27135 22. CR ( 1)Cl 6 2.00000 -101.52025 23. CR ( 2)Cl 6 1.99999 -9.57980 24. CR ( 3)Cl 6 1.99999 -7.26687 25. CR ( 4)Cl 6 2.00000 -7.26289 26. CR ( 5)Cl 6 1.99999 -7.27135 27. LP ( 1)Cl 2 1.98500 -0.74321 57(v),53(v),50(v),51(v) 28. LP ( 2)Cl 2 1.96811 -0.36569 48(v),49(v),55(v) 29. LP ( 3)Cl 2 1.90305 -0.36339 50(v),51(v),52(v) 30. LP ( 1) F 3 1.97977 -0.91735 54(v),49(v) 31. LP ( 2) F 3 1.95302 -0.44299 47(v),55(v),50(v),51(v) 53(v) 32. LP ( 3) F 3 1.95302 -0.44299 56(v),50(v),51(v),52(v) 33. LP ( 1)Cl 4 1.98344 -0.73289 48(v),54(v) 34. LP ( 2)Cl 4 1.96546 -0.33600 47(v),55(v),50(v),51(v) 35. LP ( 3)Cl 4 1.96545 -0.33600 50(v),51(v),56(v) 36. LP ( 1)Cl 5 1.98500 -0.74321 58(v),47(v),51(v),52(v) 57(v) 37. LP ( 2)Cl 5 1.96811 -0.36571 48(v),49(v),56(v),55(v) 38. LP ( 3)Cl 5 1.90304 -0.36341 51(v),47(v),53(v),52(v) 39. LP ( 1)Cl 6 1.98500 -0.74321 58(v),47(v),50(v),52(v) 57(v) 40. LP ( 2)Cl 6 1.96811 -0.36571 48(v),49(v),56(v),55(v) 41. LP ( 3)Cl 6 1.90304 -0.36341 50(v),47(v),53(v),52(v) 42. BD ( 1) P 1-Cl 2 1.91727 -0.60800 48(g),49(g),71(v),50(g) 51(g),86(v),80(v) 43. BD ( 1) P 1- F 3 1.90951 -0.80390 49(g),50(g),51(g),47(g) 71(g),48(g),54(g),86(v) 80(g) 44. BD ( 1) P 1-Cl 4 1.85430 -0.50441 48(g),50(g),51(g),47(g) 49(g),71(v),80(v),86(g) 45. BD ( 1) P 1-Cl 5 1.91727 -0.60800 48(g),49(g),71(v),51(g) 47(g),86(v),80(v) 46. BD ( 1) P 1-Cl 6 1.91727 -0.60800 48(g),49(g),71(v),50(g) 47(g),86(v),80(v) ------ non-Lewis ---------------------------------- 47. BD*( 1) P 1-Cl 2 0.18936 0.03590 48. BD*( 1) P 1- F 3 0.17668 0.36245 49. BD*( 1) P 1-Cl 4 0.20055 0.12252 50. BD*( 1) P 1-Cl 5 0.18937 0.03589 51. BD*( 1) P 1-Cl 6 0.18937 0.03589 52. RY ( 1) P 1 0.04139 0.39841 53. RY ( 2) P 1 0.04138 0.39853 54. RY ( 3) P 1 0.01702 0.35941 55. RY ( 4) P 1 0.01589 0.58140 56. RY ( 5) P 1 0.01589 0.58140 57. RY ( 6) P 1 0.00606 0.52271 58. RY ( 7) P 1 0.00606 0.52261 59. RY ( 8) P 1 0.00155 0.48610 60. RY ( 9) P 1 0.00002 3.06419 61. RY ( 1)Cl 2 0.00333 0.69862 62. RY ( 2)Cl 2 0.00087 0.85916 63. RY ( 3)Cl 2 0.00066 0.52429 64. RY ( 4)Cl 2 0.00049 0.68744 65. RY ( 5)Cl 2 0.00012 0.99561 66. RY ( 6)Cl 2 0.00009 0.80274 67. RY ( 7)Cl 2 0.00006 0.74042 68. RY ( 8)Cl 2 0.00002 0.74040 69. RY ( 9)Cl 2 0.00001 0.91270 70. RY (10)Cl 2 0.00000 3.74865 71. RY ( 1) F 3 0.00265 2.02413 72. RY ( 2) F 3 0.00035 1.34629 73. RY ( 3) F 3 0.00035 1.34627 74. RY ( 4) F 3 0.00016 3.28110 75. RY ( 5) F 3 0.00008 1.80842 76. RY ( 6) F 3 0.00008 1.80849 77. RY ( 7) F 3 0.00002 1.83437 78. RY ( 8) F 3 0.00002 1.83434 79. RY ( 9) F 3 0.00001 1.37694 80. RY (10) F 3 0.00001 3.16371 81. RY ( 1)Cl 4 0.00263 0.68132 82. RY ( 2)Cl 4 0.00067 0.66242 83. RY ( 3)Cl 4 0.00067 0.66218 84. RY ( 4)Cl 4 0.00024 0.74172 85. RY ( 5)Cl 4 0.00024 0.74190 86. RY ( 6)Cl 4 0.00006 1.03711 87. RY ( 7)Cl 4 0.00004 0.82172 88. RY ( 8)Cl 4 0.00004 0.82172 89. RY ( 9)Cl 4 0.00004 0.56587 90. RY (10)Cl 4 0.00000 4.08962 91. RY ( 1)Cl 5 0.00333 0.69861 92. RY ( 2)Cl 5 0.00087 0.85919 93. RY ( 3)Cl 5 0.00066 0.52419 94. RY ( 4)Cl 5 0.00049 0.68756 95. RY ( 5)Cl 5 0.00012 0.99534 96. RY ( 6)Cl 5 0.00009 0.80294 97. RY ( 7)Cl 5 0.00006 0.74017 98. RY ( 8)Cl 5 0.00002 0.74049 99. RY ( 9)Cl 5 0.00001 0.91278 100. RY (10)Cl 5 0.00000 3.74851 101. RY ( 1)Cl 6 0.00333 0.69861 102. RY ( 2)Cl 6 0.00087 0.85919 103. RY ( 3)Cl 6 0.00066 0.52419 104. RY ( 4)Cl 6 0.00049 0.68756 105. RY ( 5)Cl 6 0.00012 0.99534 106. RY ( 6)Cl 6 0.00009 0.80294 107. RY ( 7)Cl 6 0.00006 0.74017 108. RY ( 8)Cl 6 0.00002 0.74049 109. RY ( 9)Cl 6 0.00001 0.91278 110. RY (10)Cl 6 0.00000 3.74851 ------------------------------- Total Lewis 90.88415 ( 98.7871%) Valence non-Lewis 0.94532 ( 1.0275%) Rydberg non-Lewis 0.17053 ( 0.1854%) ------------------------------- Total unit 1 92.00000 (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 : 1405702 words of 99951514 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*=1.54533, f(w)=0.73741 converged after 38 iterations Reference 2: rho*=1.14561, f(w)=0.82678 converged after 34 iterations Reference 3: rho*=1.38013, f(w)=0.84569 converged after 40 iterations Reference 4: rho*=1.54530, f(w)=0.73745 converged after 47 iterations Reference 5: rho*=1.54530, f(w)=0.73745 converged after 47 iterations Reference 6: rho*=1.11585, f(w)=0.85784 converged after 49 iterations Multi-ref( 6): D(W)=0.01704, F(W)=0.11264 converged after 172 iterations 1 reference structure has low weight (<35.0% of 16.9%); discarded Multi-ref( 5): D(W)=0.01704, F(W)=0.12424 converged after 256 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 0.15209 1.54533 0.09155 0.73741 0.91108 0.91108 2 0.32094 1.14561 0.05794 0.82678 0.91897 0.91897 3 0.22280 1.38013 0.08304 0.84569 0.93442 0.93442 4 0.15209 1.54530 0.09154 0.73745 0.91118 0.91118 5 0.15209 1.54530 0.09154 0.73745 0.91118 0.91118 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 ---- --- --- --- --- --- --- 1. P 0 1 0 1 1 1 2. Cl 1 3 0 0 0 0 3. F 0 0 4 0 0 0 4. Cl 1 0 0 3 0 0 5. Cl 1 0 0 0 3 0 6. Cl 1 0 0 0 0 3 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 27.58 2* 18.76 P 1- F 3, ( P 1-Cl 4), ( F 3), Cl 4 3*(2) 9.86 ( P 1-Cl 2), P 1- F 3, Cl 2, ( F 3) 4*(3) 9.77 P 1- F 3, ( P 1-Cl 5), ( F 3), Cl 5 5*(3) 9.77 P 1- F 3, ( P 1-Cl 6), ( F 3), Cl 6 6 1.26 ( P 1-Cl 2), P 1- F 3, P 1-Cl 5, ( P 1-Cl 6), Cl 2, ( F 3), (Cl 5), Cl 6 7 1.26 ( P 1-Cl 2), P 1- F 3, ( P 1-Cl 5), P 1-Cl 6, Cl 2, ( F 3), Cl 5, (Cl 6) 8 1.22 P 1-Cl 2, P 1- F 3, ( P 1-Cl 5), ( P 1-Cl 6), (Cl 2), ( F 3), Cl 5, Cl 6 9 0.79 ( P 1-Cl 2), P 1-Cl 5, Cl 2, (Cl 5) 10 0.79 ( P 1-Cl 2), P 1-Cl 6, Cl 2, (Cl 6) 11 0.78 P 1-Cl 2, ( P 1-Cl 5), (Cl 2), Cl 5 12 0.78 P 1-Cl 2, ( P 1-Cl 6), (Cl 2), Cl 6 13 0.78 P 1-Cl 5, ( P 1-Cl 6), (Cl 5), Cl 6 14 0.78 ( P 1-Cl 5), P 1-Cl 6, Cl 5, (Cl 6) 15 0.66 P 1- F 3, P 1- F 3, ( P 1-Cl 5), ( P 1-Cl 6), ( F 3), ( F 3), Cl 5, Cl 6 16 0.59 P 1-Cl 2, ( P 1-Cl 4), (Cl 2), Cl 4 17 0.59 ( P 1-Cl 4), P 1-Cl 5, Cl 4, (Cl 5) 18 0.59 ( P 1-Cl 4), P 1-Cl 6, Cl 4, (Cl 6) 19 0.55 ( P 1-Cl 2), P 1- F 3, ( P 1-Cl 4), P 1-Cl 5, Cl 2, ( F 3), Cl 4, (Cl 5) 20 0.55 ( P 1-Cl 2), P 1- F 3, ( P 1-Cl 4), P 1-Cl 6, Cl 2, ( F 3), Cl 4, (Cl 6) 21 0.54 P 1-Cl 2, P 1- F 3, ( P 1-Cl 4), ( P 1-Cl 5), (Cl 2), ( F 3), Cl 4, Cl 5 22 0.54 P 1-Cl 2, P 1- F 3, ( P 1-Cl 4), ( P 1-Cl 6), (Cl 2), ( F 3), Cl 4, Cl 6 23 0.54 P 1- F 3, ( P 1-Cl 4), P 1-Cl 5, ( P 1-Cl 6), ( F 3), Cl 4, (Cl 5), Cl 6 24 0.54 P 1- F 3, ( P 1-Cl 4), ( P 1-Cl 5), P 1-Cl 6, ( F 3), Cl 4, Cl 5, (Cl 6) 25 0.46 ( P 1-Cl 2), P 1-Cl 4, Cl 2, (Cl 4) 26 0.43 ( P 1-Cl 2), P 1- F 3, ( P 1-Cl 4), ( P 1-Cl 5), P 1, Cl 2, ( F 3), Cl 5 27 0.43 ( P 1-Cl 2), P 1- F 3, ( P 1-Cl 4), ( P 1-Cl 6), P 1, Cl 2, ( F 3), Cl 6 28 0.42 P 1- F 3, ( P 1-Cl 4), ( P 1-Cl 5), ( P 1-Cl 6), P 1, ( F 3), Cl 5, Cl 6 29 (2) 0.40 P 1- F 3, P 1- F 3, ( P 1-Cl 4), ( P 1-Cl 5), ( F 3), ( F 3), Cl 4, Cl 5 30 (2) 0.40 P 1- F 3, P 1- F 3, ( P 1-Cl 4), ( P 1-Cl 6), ( F 3), ( F 3), Cl 4, Cl 6 31 0.36 ( P 1-Cl 4), ( P 1-Cl 5), P 1, Cl 5 32 0.36 ( P 1-Cl 4), ( P 1-Cl 6), P 1, Cl 6 33 0.36 ( P 1-Cl 2), ( P 1-Cl 4), P 1, Cl 2 34 0.30 ( P 1-Cl 2), ( P 1-Cl 5), P 1, Cl 2 35 0.30 ( P 1-Cl 2), ( P 1-Cl 6), P 1, Cl 2 36 0.29 ( P 1-Cl 2), ( P 1-Cl 5), P 1, Cl 5 37 0.29 ( P 1-Cl 2), ( P 1-Cl 6), P 1, Cl 6 38 0.29 ( P 1-Cl 5), ( P 1-Cl 6), P 1, Cl 6 39 0.29 ( P 1-Cl 5), ( P 1-Cl 6), P 1, Cl 5 40 0.29 ( P 1-Cl 2), P 1- F 3, P 1- F 3, ( P 1-Cl 5), Cl 2, ( F 3), ( F 3), Cl 5 41 0.29 ( P 1-Cl 2), P 1- F 3, P 1- F 3, ( P 1-Cl 6), Cl 2, ( F 3), ( F 3), Cl 6 42 0.28 ( P 1-Cl 2), P 1- F 3, P 1- F 3, ( P 1-Cl 4), Cl 2, ( F 3), ( F 3), Cl 4 43 0.26 P 1-Cl 4, ( P 1-Cl 5), (Cl 4), Cl 5 44 0.26 P 1-Cl 4, ( P 1-Cl 6), (Cl 4), Cl 6 45 0.25 ( P 1-Cl 2), ( P 1-Cl 4), P 1, Cl 4 46 0.25 ( P 1-Cl 4), ( P 1-Cl 5), P 1, Cl 4 47 0.25 ( P 1-Cl 4), ( P 1-Cl 6), P 1, Cl 4 48 0.23 ( P 1-Cl 2), P 1- F 3, ( P 1-Cl 4), ( P 1-Cl 5), P 1, Cl 2, ( F 3), Cl 4 49 0.23 ( P 1-Cl 2), P 1- F 3, ( P 1-Cl 4), ( P 1-Cl 6), P 1, Cl 2, ( F 3), Cl 4 50 0.22 ( P 1-Cl 2), P 1- F 3, P 1-Cl 4, ( P 1-Cl 5), Cl 2, ( F 3), (Cl 4), Cl 5 51 0.22 ( P 1-Cl 2), P 1- F 3, P 1-Cl 4, ( P 1-Cl 6), Cl 2, ( F 3), (Cl 4), Cl 6 52 0.21 ( P 1-Cl 2), P 1- F 3, ( P 1-Cl 4), ( P 1-Cl 5), P 1, ( F 3), Cl 4, Cl 5 53 0.21 ( P 1-Cl 2), P 1- F 3, ( P 1-Cl 4), ( P 1-Cl 6), P 1, ( F 3), Cl 4, Cl 6 54 0.21 P 1- F 3, ( P 1-Cl 4), ( P 1-Cl 5), ( P 1-Cl 6), P 1, ( F 3), Cl 4, Cl 6 55 0.21 P 1- F 3, ( P 1-Cl 4), ( P 1-Cl 5), ( P 1-Cl 6), P 1, ( F 3), Cl 4, Cl 5 56 0.20 P 1- F 3, P 1-Cl 4, ( P 1-Cl 5), ( P 1-Cl 6), ( F 3), (Cl 4), Cl 5, Cl 6 57 0.15 ( P 1-Cl 2), ( P 1-Cl 4), P 1, Cl 2, ( F 3), Cl 4 58 0.13 ( P 1-Cl 4), ( P 1-Cl 5), P 1, ( F 3), Cl 4, Cl 5 59 0.13 ( P 1-Cl 4), ( P 1-Cl 6), P 1, ( F 3), Cl 4, Cl 6 60-62 0.27 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 ---- ------ ------ ------ ------ ------ ------ 1. P t 0.0687 0.8379 0.6300 0.7190 0.8378 0.8378 c --- 0.5410 0.1924 0.4316 0.5407 0.5407 i --- 0.2969 0.4376 0.2875 0.2971 0.2971 2. Cl t 0.8379 3.1495 0.0000 0.0000 0.0000 0.0000 c 0.5410 --- 0.0000 0.0000 0.0000 0.0000 i 0.2969 --- 0.0000 0.0000 0.0000 0.0000 3. F t 0.6300 0.0000 3.3632 0.0000 0.0000 0.0000 c 0.1924 0.0000 --- 0.0000 0.0000 0.0000 i 0.4376 0.0000 --- 0.0000 0.0000 0.0000 4. Cl t 0.7190 0.0000 0.0000 3.2573 0.0000 0.0000 c 0.4316 0.0000 0.0000 --- 0.0000 0.0000 i 0.2875 0.0000 0.0000 --- 0.0000 0.0000 5. Cl t 0.8378 0.0000 0.0000 0.0000 3.1493 0.0000 c 0.5407 0.0000 0.0000 0.0000 --- 0.0000 i 0.2971 0.0000 0.0000 0.0000 --- 0.0000 6. Cl t 0.8378 0.0000 0.0000 0.0000 0.0000 3.1493 c 0.5407 0.0000 0.0000 0.0000 0.0000 --- i 0.2971 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. P 3.8625 2.2463 1.6162 2. Cl 0.8379 0.5410 0.2969 3. F 0.6300 0.1924 0.4376 4. Cl 0.7190 0.4316 0.2875 5. Cl 0.8378 0.5407 0.2971 6. Cl 0.8378 0.5407 0.2971 $NRTSTR STR ! Wgt = 27.58% 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 = 18.76% 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 STR ! Wgt = 9.86% 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 = 9.77% 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 = 9.77% 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 $END Maximum scratch memory used by NBO was 1861964 words (14.21 MB) Maximum scratch memory used by G09NBO was 69756 words (0.53 MB) Read Unf file /scratch/webmo-13362/402307/Gau-26280.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title PCl4F (axial) NAtoms= 6 NBasis= 110 NBsUse= 110 ICharg= 0 Multip= 1 NE= 92 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= -2282.02425996 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-5\SP\RB3LYP\6-31G(d)\Cl4F1P1\ZDANOVSKAIA\29-Aug-201 9\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivit y\\PCl4F (axial)\\0,1\P\Cl,1,2.060950956\F,1,1.619826,2,88.9085082\Cl, 1,2.166953,2,91.0914918,3,180.,0\Cl,1,2.060950681,2,119.9639846,3,-88. 11028088,0\Cl,1,2.060950681,2,119.9639846,3,88.11028088,0\\Version=EM6 4L-G09RevD.01\State=1-A'\HF=-2282.02426\RMSD=4.395e-09\Dipole=0.159955 4,0.,0.0030065\Quadrupole=-3.1546224,1.5780242,1.5765983,0.,-0.0902114 ,0.\PG=CS [SG(Cl2F1P1),X(Cl2)]\\@ "THE ACADEMIC HIERARCHY" THE PRESIDENT: LEAPS TALL BUILDINGS IN A SINGLE BOUND, IS MORE POWERFUL THAN A LOCOMOTIVE, IS FASTER THAN A SPEEDING BULLET, WALKS ON WATER, GIVES POLICY TO GOD. THE VICE PRESIDENT FOR ACADEMIC AFFAIRS: LEAPS SHORT BUILDINGS IN A SINGLE BOUND, IS MORE POWERFUL THAN A SWITCH ENGINE, IS JUST AS FAST AS A SPEEDING BULLET, WALKS ON WATER IF SEA IS CALM, TALKS WITH GOD. PROFESSOR: LEAPS SHORT BUILDINGS WITH A RUNNING START AND FAVORABLE WINDS, IS ALMOST AS POWERFUL AS A SWITCH ENGINE, CAN FIRE A SPEEDING BULLET, WALKS ON WATER IN AN INDOOR SWIMMING POOL, TALKS WITH GOD IF SPECIAL REQUEST IS APPROVED. ASSOCIATE PROFESSOR: BARELY CLEARS A QUONSET HUT, LOSES TUG OF WAR WITH LOCOMOTIVE, MISFIRES FREQUENTLY, SWIMS WELL, IS OCCASIONALLY ADDRESSED BY GOD. ASSISTANT PROFESSOR: MAKES HIGH MARKS ON WALLS WHEN TRYING TO LEAP TALL BUILDINGS, IS RUN OVER BY LOCOMOTIVES, CAN SOMETIMES HANDLE A GUN WITHOUT INFLICTING SELF INJURY, DOG PADDLES, TALKS TO ANIMALS. GRADUATE STUDENT: RUNS INTO BUILDINGS, RECOGNIZES LOCOMOTIVES TWO OUT OF THREE TIMES, IS NOT ISSUED AMMUNITION, CAN STAY AFLOAT WITH A LIFE JACKET, TALKS TO WALLS. UNDERGRADUATE AND WORK STUDY STUDENT: FALLS OVER DOORSTEP WHEN TRYING TO ENTER BUILDINGS, SAYS, "LOOK AT THE CHOO-CHOO," WETS HIMSELF WITH A WATER PISTOL, PLAYS IN MUD PUDDLES, MUMBLES TO HIMSELF. DEPARTMENT SECRETARY: LIFTS TALL BUILDINGS AND WALKS UNDER THEM, KICKS LOCOMOTIVES OFF THE TRACKS, CATCHES SPEEDING BULLETS IN HER TEETH AND EATS THEM, FREEZES WATER WITH A SINGLE GLANCE, IS GOD. Job cpu time: 0 days 0 hours 1 minutes 43.7 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Aug 29 08:49:38 2019.