Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/402311/Gau-27409.inp" -scrdir="/scratch/webmo-13362/402311/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 27410. 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; -------------- PCl3F2 (eq,eq) -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 P Cl 1 B1 Cl 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 2.05165 B2 2.1213 B3 2.1213 B4 1.58627 B5 1.58627 A1 92.77813 A2 92.77813 A3 119.68738 A4 119.68738 D1 180. D2 -90. D3 90. 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 2.051647 3 17 0 2.118802 0.000000 -0.102816 4 17 0 -2.118802 0.000000 -0.102816 5 9 0 0.000000 1.378054 -0.785626 6 9 0 0.000000 -1.378054 -0.785626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 Cl 2.051647 0.000000 3 Cl 2.121295 3.021760 0.000000 4 Cl 2.121295 3.021760 4.237604 0.000000 5 F 1.586266 3.154227 2.618126 2.618126 0.000000 6 F 1.586266 3.154227 2.618126 2.618126 2.756108 6 6 F 0.000000 Stoichiometry Cl3F2P Framework group C2V[C2(PCl),SGV(Cl2),SGV'(F2)] Deg. of freedom 5 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 -0.205250 2 17 0 0.000000 0.000000 1.846397 3 17 0 0.000000 2.118802 -0.308066 4 17 0 0.000000 -2.118802 -0.308066 5 9 0 -1.378054 0.000000 -0.990876 6 9 0 1.378054 0.000000 -0.990876 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1358648 1.3088310 1.0563251 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 0.2518010000D+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 **** 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 45 symmetry adapted cartesian basis functions of A1 symmetry. There are 11 symmetry adapted cartesian basis functions of A2 symmetry. There are 24 symmetry adapted cartesian basis functions of B1 symmetry. There are 26 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 11 symmetry adapted basis functions of A2 symmetry. There are 24 symmetry adapted basis functions of B1 symmetry. There are 26 symmetry adapted basis functions of B2 symmetry. 106 basis functions, 264 primitive gaussians, 106 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 610.9645318365 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= 106 RedAO= T EigKep= 4.85D-03 NBF= 45 11 24 26 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 45 11 24 26 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) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A2) (B2) Virtual (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (A1) (B2) (B1) (B1) (B2) (A1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (A2) (A1) (A1) (B1) (A1) (A2) (B2) (B1) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (B1) (A1) (B2) (A2) (A1) (A1) (B1) (A1) (B1) (A1) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=20276576. 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) = -1921.68129997 A.U. after 14 cycles NFock= 14 Conv=0.49D-08 -V/T= 2.0035 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B1) (B2) (B1) (A1) (A2) (B2) Virtual (A1) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (A1) (B2) (B1) (B2) (B1) (A1) (A2) (B2) (A1) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (A2) (B1) (A1) (B1) (B1) (A2) (A1) (B2) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B1) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (B1) (A1) (B2) (A2) (A1) (A1) (B1) (A1) (B1) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.60382-101.55819-101.55819 -77.36604 -24.77917 Alpha occ. eigenvalues -- -24.77917 -9.52324 -9.47796 -9.47794 -7.28705 Alpha occ. eigenvalues -- -7.27771 -7.27607 -7.24109 -7.24108 -7.23197 Alpha occ. eigenvalues -- -7.23197 -7.23195 -7.23195 -6.80610 -4.97114 Alpha occ. eigenvalues -- -4.97042 -4.96742 -1.29405 -1.27208 -0.92433 Alpha occ. eigenvalues -- -0.85614 -0.84401 -0.69062 -0.60062 -0.56594 Alpha occ. eigenvalues -- -0.55191 -0.51238 -0.49852 -0.49797 -0.44176 Alpha occ. eigenvalues -- -0.39808 -0.39524 -0.37813 -0.34267 -0.34149 Alpha occ. eigenvalues -- -0.33443 -0.32541 Alpha virt. eigenvalues -- -0.11872 -0.00417 0.00767 0.00873 0.22670 Alpha virt. eigenvalues -- 0.24799 0.26458 0.30904 0.33997 0.37492 Alpha virt. eigenvalues -- 0.40208 0.42194 0.43324 0.43429 0.44037 Alpha virt. eigenvalues -- 0.47369 0.48129 0.49926 0.50604 0.52145 Alpha virt. eigenvalues -- 0.52849 0.62512 0.67632 0.68064 0.69822 Alpha virt. eigenvalues -- 0.81127 0.83786 0.84230 0.84380 0.84812 Alpha virt. eigenvalues -- 0.86614 0.88651 0.89291 0.89312 0.90146 Alpha virt. eigenvalues -- 0.90292 0.92585 1.11495 1.13273 1.14143 Alpha virt. eigenvalues -- 1.15679 1.24820 1.25289 1.25914 1.41129 Alpha virt. eigenvalues -- 1.42969 1.63785 1.75071 1.76540 1.76755 Alpha virt. eigenvalues -- 1.77417 1.81939 1.88767 1.93651 1.94878 Alpha virt. eigenvalues -- 2.10770 2.63903 2.80176 3.35744 4.06311 Alpha virt. eigenvalues -- 4.17949 4.21819 4.28486 4.64307 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (B2)--O (A1)--O (B1)--O Eigenvalues -- -101.60382-101.55819-101.55819 -77.36604 -24.77917 1 1 P 1S 0.00000 0.00000 0.00000 0.99626 0.00000 2 2S -0.00001 -0.00002 0.00000 0.01417 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00019 4 2PY 0.00000 0.00000 -0.00002 0.00000 0.00000 5 2PZ -0.00001 0.00000 0.00000 -0.00001 0.00000 6 3S 0.00005 -0.00001 0.00000 -0.02683 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 -0.00099 8 3PY 0.00000 0.00000 0.00012 0.00000 0.00000 9 3PZ 0.00008 0.00003 0.00000 -0.00003 0.00000 10 4S -0.00012 -0.00026 0.00000 0.00357 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00144 12 4PY 0.00000 0.00000 -0.00017 0.00000 0.00000 13 4PZ -0.00006 0.00006 0.00000 0.00030 0.00000 14 5XX -0.00001 -0.00005 0.00000 0.00946 0.00000 15 5YY -0.00002 0.00012 0.00000 0.00940 0.00000 16 5ZZ 0.00006 -0.00002 0.00000 0.00943 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00061 19 5YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 20 2 Cl 1S 0.99600 0.00002 0.00000 0.00000 0.00000 21 2S 0.01517 0.00000 0.00000 0.00001 0.00000 22 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 23 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PZ -0.00005 0.00000 0.00000 0.00001 0.00000 25 3S -0.02104 0.00004 0.00000 0.00011 0.00000 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00007 27 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 28 3PZ 0.00006 0.00001 0.00000 -0.00017 0.00000 29 4S 0.00167 -0.00005 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0.00000 0.00000 0.00000 0.00000 0.00010 76 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 5 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 81 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 3S 0.00002 -0.00009 0.00001 -0.00003 0.00000 83 3PX 0.00001 -0.00008 0.00001 0.00002 0.00000 84 3PY 0.00006 -0.00009 0.00000 0.00020 0.00003 85 3PZ 0.00001 -0.00003 0.00000 0.00001 0.00000 86 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 87 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 88 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 90 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 6 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 96 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 3S 0.00002 -0.00009 0.00001 -0.00003 0.00000 98 3PX 0.00001 -0.00008 0.00001 0.00002 0.00000 99 3PY 0.00006 -0.00009 0.00000 0.00020 0.00003 100 3PZ 0.00001 -0.00003 0.00000 0.00001 0.00000 101 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 105 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 5YZ 0.00144 77 5 F 1S 0.00000 2.08533 78 2S 0.00000 -0.05264 0.56904 79 2PX 0.00000 0.00000 0.00000 0.72431 80 2PY 0.00000 0.00000 0.00000 0.00000 0.88661 81 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 3S 0.00000 -0.03846 0.43065 0.00000 0.00000 83 3PX 0.00002 0.00000 0.00000 0.22553 0.00000 84 3PY 0.00006 0.00000 0.00000 0.00000 0.30475 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 4XX 0.00000 -0.00061 0.00966 0.00000 0.00000 87 4YY 0.00000 -0.00045 0.00327 0.00000 0.00000 88 4ZZ 0.00000 -0.00052 0.00630 0.00000 0.00000 89 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 90 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 6 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 96 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 3S 0.00000 0.00000 0.00001 -0.00002 0.00000 98 3PX 0.00002 0.00000 0.00002 -0.00013 0.00000 99 3PY 0.00006 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 105 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 2PZ 0.79316 82 3S 0.00000 0.64433 83 3PX 0.00000 0.00000 0.28487 84 3PY 0.00000 0.00000 0.00000 0.42084 85 3PZ 0.26142 0.00000 0.00000 0.00000 0.34736 86 4XX 0.00000 0.00735 0.00000 0.00000 0.00000 87 4YY 0.00000 0.00035 0.00000 0.00000 0.00000 88 4ZZ 0.00000 0.00330 0.00000 0.00000 0.00000 89 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 90 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 6 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2S 0.00000 0.00001 0.00002 0.00000 0.00000 94 2PX 0.00000 -0.00002 -0.00013 0.00000 0.00000 95 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 96 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 3S 0.00000 -0.00002 -0.00060 0.00000 0.00000 98 3PX 0.00000 -0.00060 -0.00162 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 -0.00011 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 101 4XX 0.00000 -0.00001 0.00015 0.00000 0.00000 102 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 103 4ZZ 0.00000 0.00001 0.00003 0.00000 0.00000 104 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 105 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 4XX 0.00449 87 4YY 0.00028 0.00105 88 4ZZ 0.00032 0.00037 0.00283 89 4XY 0.00000 0.00000 0.00000 0.00143 90 4XZ 0.00000 0.00000 0.00000 0.00000 0.00145 91 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 6 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 96 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 3S -0.00001 0.00000 0.00001 0.00000 0.00000 98 3PX 0.00015 0.00001 0.00003 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 105 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 4YZ 0.00049 92 6 F 1S 0.00000 2.08533 93 2S 0.00000 -0.05264 0.56904 94 2PX 0.00000 0.00000 0.00000 0.72431 95 2PY 0.00000 0.00000 0.00000 0.00000 0.88661 96 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 3S 0.00000 -0.03846 0.43065 0.00000 0.00000 98 3PX 0.00000 0.00000 0.00000 0.22553 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.30475 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XX 0.00000 -0.00061 0.00966 0.00000 0.00000 102 4YY 0.00000 -0.00045 0.00327 0.00000 0.00000 103 4ZZ 0.00000 -0.00052 0.00630 0.00000 0.00000 104 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 105 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 2PZ 0.79316 97 3S 0.00000 0.64433 98 3PX 0.00000 0.00000 0.28487 99 3PY 0.00000 0.00000 0.00000 0.42084 100 3PZ 0.26142 0.00000 0.00000 0.00000 0.34736 101 4XX 0.00000 0.00735 0.00000 0.00000 0.00000 102 4YY 0.00000 0.00035 0.00000 0.00000 0.00000 103 4ZZ 0.00000 0.00330 0.00000 0.00000 0.00000 104 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 105 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 4XX 0.00449 102 4YY 0.00028 0.00105 103 4ZZ 0.00032 0.00037 0.00283 104 4XY 0.00000 0.00000 0.00000 0.00143 105 4XZ 0.00000 0.00000 0.00000 0.00000 0.00145 106 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 106 4YZ 0.00049 Gross orbital populations: 1 1 1 P 1S 1.99857 2 2S 1.98939 3 2PX 1.98876 4 2PY 1.98963 5 2PZ 1.98910 6 3S 1.18489 7 3PX 0.55450 8 3PY 0.77318 9 3PZ 0.65205 10 4S 0.07137 11 4PX 0.13353 12 4PY 0.08577 13 4PZ 0.13952 14 5XX 0.04007 15 5YY 0.12345 16 5ZZ 0.05857 17 5XY 0.05776 18 5XZ 0.09768 19 5YZ 0.04660 20 2 Cl 1S 1.99865 21 2S 1.98841 22 2PX 1.99205 23 2PY 1.99263 24 2PZ 1.98850 25 3S 1.48170 26 3PX 1.28958 27 3PY 1.35690 28 3PZ 0.96354 29 4S 0.53664 30 4PX 0.60030 31 4PY 0.59690 32 4PZ 0.30041 33 5XX -0.02002 34 5YY -0.02321 35 5ZZ 0.01754 36 5XY 0.00011 37 5XZ 0.00333 38 5YZ 0.00392 39 3 Cl 1S 1.99865 40 2S 1.98845 41 2PX 1.99232 42 2PY 1.98879 43 2PZ 1.99229 44 3S 1.46584 45 3PX 1.31324 46 3PY 0.99708 47 3PZ 1.31197 48 4S 0.56170 49 4PX 0.64351 50 4PY 0.34957 51 4PZ 0.64650 52 5XX -0.02230 53 5YY 0.01450 54 5ZZ -0.02152 55 5XY 0.00263 56 5XZ 0.00020 57 5YZ 0.00268 58 4 Cl 1S 1.99865 59 2S 1.98845 60 2PX 1.99232 61 2PY 1.98879 62 2PZ 1.99229 63 3S 1.46584 64 3PX 1.31324 65 3PY 0.99708 66 3PZ 1.31197 67 4S 0.56170 68 4PX 0.64351 69 4PY 0.34957 70 4PZ 0.64650 71 5XX -0.02230 72 5YY 0.01450 73 5ZZ -0.02152 74 5XY 0.00263 75 5XZ 0.00020 76 5YZ 0.00268 77 5 F 1S 1.99308 78 2S 0.96465 79 2PX 1.01214 80 2PY 1.19778 81 2PZ 1.08919 82 3S 0.92876 83 3PX 0.59364 84 3PY 0.72825 85 3PZ 0.67151 86 4XX 0.03510 87 4YY 0.00988 88 4ZZ 0.01937 89 4XY 0.00300 90 4XZ 0.00537 91 4YZ 0.00106 92 6 F 1S 1.99308 93 2S 0.96465 94 2PX 1.01214 95 2PY 1.19778 96 2PZ 1.08919 97 3S 0.92876 98 3PX 0.59364 99 3PY 0.72825 100 3PZ 0.67151 101 4XX 0.03510 102 4YY 0.00988 103 4ZZ 0.01937 104 4XY 0.00300 105 4XZ 0.00537 106 4YZ 0.00106 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 12.744525 0.209172 0.234210 0.234210 0.276153 0.276153 2 Cl 0.209172 17.054686 -0.086688 -0.086688 -0.011308 -0.011308 3 Cl 0.234210 -0.086688 17.176773 0.000304 -0.049258 -0.049258 4 Cl 0.234210 -0.086688 0.000304 17.176773 -0.049258 -0.049258 5 F 0.276153 -0.011308 -0.049258 -0.049258 9.089336 -0.002895 6 F 0.276153 -0.011308 -0.049258 -0.049258 -0.002895 9.089336 Mulliken charges: 1 1 P 1.025577 2 Cl -0.067866 3 Cl -0.226085 4 Cl -0.226085 5 F -0.252771 6 F -0.252771 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 1.025577 2 Cl -0.067866 3 Cl -0.226085 4 Cl -0.226085 5 F -0.252771 6 F -0.252771 Electronic spatial extent (au): = 1087.7533 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.6815 Tot= 0.6815 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.5610 YY= -64.6614 ZZ= -58.7144 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7513 YY= -3.3491 ZZ= 2.5978 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -4.5935 XYY= 0.0000 XXY= 0.0000 XXZ= -1.6904 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.3462 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -167.5026 YYYY= -724.9168 ZZZZ= -360.8901 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -155.0898 XXZZ= -93.4009 YYZZ= -192.7622 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.109645318365D+02 E-N=-5.787996288892D+03 KE= 1.915019662695D+03 Symmetry A1 KE= 1.151090170791D+03 Symmetry A2 KE= 5.213978071186D+01 Symmetry B1 KE= 2.153812706291D+02 Symmetry B2 KE= 4.964084405624D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -101.603821 136.906718 2 (A1)--O -101.558188 136.906644 3 (B2)--O -101.558188 136.906654 4 (A1)--O -77.366041 106.047955 5 (B1)--O -24.779172 37.080041 6 (A1)--O -24.779167 37.079013 7 (A1)--O -9.523240 21.544253 8 (B2)--O -9.477962 21.543693 9 (A1)--O -9.477937 21.544032 10 (A1)--O -7.287048 20.534743 11 (B1)--O -7.277708 20.551451 12 (B2)--O -7.276073 20.551667 13 (A1)--O -7.241089 20.534156 14 (B2)--O -7.241076 20.536020 15 (A1)--O -7.231967 20.551050 16 (B2)--O -7.231966 20.551400 17 (B1)--O -7.231951 20.551223 18 (A2)--O -7.231946 20.552154 19 (A1)--O -6.806104 15.707697 20 (B1)--O -4.971142 14.718913 21 (A1)--O -4.970417 14.724204 22 (B2)--O -4.967425 14.727939 23 (A1)--O -1.294046 3.611990 24 (B1)--O -1.272084 3.812671 25 (A1)--O -0.924330 2.798023 26 (B2)--O -0.856143 2.927120 27 (A1)--O -0.844012 3.217156 28 (A1)--O -0.690615 3.221701 29 (B1)--O -0.600623 3.119406 30 (A1)--O -0.565943 2.594967 31 (B2)--O -0.551911 2.696044 32 (A2)--O -0.512381 2.946917 33 (B1)--O -0.498517 3.104726 34 (A1)--O -0.497970 2.964485 35 (B2)--O -0.441762 2.510166 36 (A1)--O -0.398083 2.641302 37 (B1)--O -0.395244 2.349449 38 (B2)--O -0.378135 2.648567 39 (B1)--O -0.342672 2.402756 40 (A1)--O -0.341489 2.414996 41 (A2)--O -0.334426 2.570819 42 (B2)--O -0.325412 2.604950 43 (A1)--V -0.118720 3.598896 44 (B1)--V -0.004169 2.579011 45 (A1)--V 0.007670 3.070168 46 (B2)--V 0.008730 3.064119 47 (A1)--V 0.226704 1.745295 48 (A1)--V 0.247992 1.959481 49 (B2)--V 0.264580 1.887833 50 (B1)--V 0.309042 2.462615 51 (A1)--V 0.339973 2.252270 52 (B2)--V 0.374920 2.809003 53 (A1)--V 0.402076 2.471500 54 (A2)--V 0.421943 2.986091 55 (A1)--V 0.433244 2.349763 56 (B2)--V 0.434288 2.216230 57 (B1)--V 0.440371 2.597945 58 (B2)--V 0.473685 2.889391 59 (B1)--V 0.481295 2.736375 60 (A1)--V 0.499257 2.189090 61 (A2)--V 0.506041 2.126659 62 (B2)--V 0.521450 2.370942 63 (A1)--V 0.528492 2.320925 64 (A1)--V 0.625124 3.193435 65 (A1)--V 0.676318 3.067148 66 (B1)--V 0.680643 2.904721 67 (B2)--V 0.698223 2.406638 68 (A2)--V 0.811273 2.637688 69 (A1)--V 0.837857 2.725663 70 (B2)--V 0.842304 2.653086 71 (A2)--V 0.843802 2.644411 72 (B1)--V 0.848118 2.630457 73 (A1)--V 0.866145 2.705933 74 (B1)--V 0.886513 2.905086 75 (B1)--V 0.892914 2.858026 76 (A2)--V 0.893120 2.652474 77 (A1)--V 0.901455 2.857473 78 (B2)--V 0.902917 2.776583 79 (B2)--V 0.925848 2.716733 80 (A1)--V 1.114948 3.266228 81 (B2)--V 1.132735 3.123287 82 (B1)--V 1.141428 4.179051 83 (A1)--V 1.156787 3.753470 84 (A2)--V 1.248204 4.429239 85 (A1)--V 1.252890 3.164245 86 (B1)--V 1.259137 4.297213 87 (B2)--V 1.411294 4.451645 88 (A1)--V 1.429686 4.381818 89 (B1)--V 1.637853 3.212160 90 (A2)--V 1.750712 2.804992 91 (B2)--V 1.765396 2.841162 92 (B1)--V 1.767555 2.865134 93 (A1)--V 1.774171 3.373571 94 (B1)--V 1.819394 3.170505 95 (A1)--V 1.887673 3.111161 96 (B2)--V 1.936507 3.445163 97 (A2)--V 1.948779 3.233463 98 (A1)--V 2.107695 3.718947 99 (A1)--V 2.639035 6.288848 100 (B1)--V 2.801756 5.576311 101 (A1)--V 3.357443 10.334524 102 (B1)--V 4.063112 11.902534 103 (A1)--V 4.179491 14.814759 104 (A1)--V 4.218185 14.673903 105 (B2)--V 4.284861 14.818934 106 (A1)--V 4.643073 13.205993 Total kinetic energy from orbitals= 1.915019662695D+03 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/402311/Gau-27410.EIn" output file "/scratch/webmo-13362/402311/Gau-27410.EOu" message file "/scratch/webmo-13362/402311/Gau-27410.EMs" fchk file "/scratch/webmo-13362/402311/Gau-27410.EFC" mat. el file "/scratch/webmo-13362/402311/Gau-27410.EUF" Writing Wrt12E file "/scratch/webmo-13362/402311/Gau-27410.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 5671 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: PCl3F2 (eq,eq) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 P 1 s Cor( 1s) 2.00000 -74.58446 2 P 1 s Cor( 2s) 1.99999 -9.58750 3 P 1 s Val( 3s) 1.07002 -0.49654 4 P 1 s Ryd( 4s) 0.00224 0.34254 5 P 1 s Ryd( 5s) 0.00005 3.34981 6 P 1 px Cor( 2p) 1.99998 -4.97110 7 P 1 px Val( 3p) 0.48275 -0.13148 8 P 1 px Ryd( 4p) 0.01461 0.33020 9 P 1 py Cor( 2p) 1.99999 -4.96738 10 P 1 py Val( 3p) 0.79923 -0.22705 11 P 1 py Ryd( 4p) 0.01167 0.35004 12 P 1 pz Cor( 2p) 1.99999 -4.97039 13 P 1 pz Val( 3p) 0.64204 -0.19609 14 P 1 pz Ryd( 4p) 0.01643 0.29483 15 P 1 dxy Ryd( 3d) 0.01632 0.60142 16 P 1 dxz Ryd( 3d) 0.01814 0.84371 17 P 1 dyz Ryd( 3d) 0.01538 0.56007 18 P 1 dx2y2 Ryd( 3d) 0.03846 0.79410 19 P 1 dz2 Ryd( 3d) 0.03398 0.68552 20 Cl 2 s Cor( 1s) 2.00000 -101.53423 21 Cl 2 s Cor( 2s) 1.99999 -9.59236 22 Cl 2 s Val( 3s) 1.90688 -0.81186 23 Cl 2 s Ryd( 4s) 0.00208 0.60475 24 Cl 2 s Ryd( 5s) 0.00002 4.19235 25 Cl 2 px Cor( 2p) 2.00000 -7.27769 26 Cl 2 px Val( 3p) 1.90539 -0.37495 27 Cl 2 px Ryd( 4p) 0.00011 0.48648 28 Cl 2 py Cor( 2p) 2.00000 -7.27605 29 Cl 2 py Val( 3p) 1.96862 -0.37455 30 Cl 2 py Ryd( 4p) 0.00049 0.48299 31 Cl 2 pz Cor( 2p) 1.99999 -7.28706 32 Cl 2 pz Val( 3p) 1.39986 -0.37584 33 Cl 2 pz Ryd( 4p) 0.00136 0.50232 34 Cl 2 dxy Ryd( 3d) 0.00004 0.81043 35 Cl 2 dxz Ryd( 3d) 0.00219 0.84289 36 Cl 2 dyz Ryd( 3d) 0.00199 0.84381 37 Cl 2 dx2y2 Ryd( 3d) 0.00014 0.81989 38 Cl 2 dz2 Ryd( 3d) 0.00683 0.96187 39 Cl 3 s Cor( 1s) 2.00000 -101.49509 40 Cl 3 s Cor( 2s) 1.99999 -9.54061 41 Cl 3 s Val( 3s) 1.91294 -0.77529 42 Cl 3 s Ryd( 4s) 0.00090 0.60344 43 Cl 3 s Ryd( 5s) 0.00002 4.23569 44 Cl 3 px Cor( 2p) 2.00000 -7.23193 45 Cl 3 px Val( 3p) 1.95596 -0.33938 46 Cl 3 px Ryd( 4p) 0.00048 0.48563 47 Cl 3 py Cor( 2p) 1.99999 -7.24105 48 Cl 3 py Val( 3p) 1.45077 -0.33636 49 Cl 3 py Ryd( 4p) 0.00100 0.54001 50 Cl 3 pz Cor( 2p) 2.00000 -7.23198 51 Cl 3 pz Val( 3p) 1.96148 -0.34073 52 Cl 3 pz Ryd( 4p) 0.00055 0.49119 53 Cl 3 dxy Ryd( 3d) 0.00151 0.86238 54 Cl 3 dxz Ryd( 3d) 0.00009 0.85375 55 Cl 3 dyz Ryd( 3d) 0.00152 0.86291 56 Cl 3 dx2y2 Ryd( 3d) 0.00455 0.94670 57 Cl 3 dz2 Ryd( 3d) 0.00155 0.88731 58 Cl 4 s Cor( 1s) 2.00000 -101.49509 59 Cl 4 s Cor( 2s) 1.99999 -9.54061 60 Cl 4 s Val( 3s) 1.91294 -0.77529 61 Cl 4 s Ryd( 4s) 0.00090 0.60344 62 Cl 4 s Ryd( 5s) 0.00002 4.23569 63 Cl 4 px Cor( 2p) 2.00000 -7.23193 64 Cl 4 px Val( 3p) 1.95596 -0.33938 65 Cl 4 px Ryd( 4p) 0.00048 0.48563 66 Cl 4 py Cor( 2p) 1.99999 -7.24105 67 Cl 4 py Val( 3p) 1.45077 -0.33636 68 Cl 4 py Ryd( 4p) 0.00100 0.54001 69 Cl 4 pz Cor( 2p) 2.00000 -7.23198 70 Cl 4 pz Val( 3p) 1.96148 -0.34073 71 Cl 4 pz Ryd( 4p) 0.00055 0.49119 72 Cl 4 dxy Ryd( 3d) 0.00151 0.86238 73 Cl 4 dxz Ryd( 3d) 0.00009 0.85375 74 Cl 4 dyz Ryd( 3d) 0.00152 0.86291 75 Cl 4 dx2y2 Ryd( 3d) 0.00455 0.94670 76 Cl 4 dz2 Ryd( 3d) 0.00155 0.88731 77 F 5 s Cor( 1s) 2.00000 -24.77910 78 F 5 s Val( 2s) 1.90357 -1.15483 79 F 5 s Ryd( 3s) 0.00213 1.67636 80 F 5 s Ryd( 4s) 0.00006 3.96219 81 F 5 px Val( 2p) 1.78408 -0.51431 82 F 5 px Ryd( 3p) 0.00022 1.65073 83 F 5 py Val( 2p) 1.96477 -0.48200 84 F 5 py Ryd( 3p) 0.00032 1.30713 85 F 5 pz Val( 2p) 1.86257 -0.49194 86 F 5 pz Ryd( 3p) 0.00012 1.43469 87 F 5 dxy Ryd( 3d) 0.00197 1.83937 88 F 5 dxz Ryd( 3d) 0.00330 2.09470 89 F 5 dyz Ryd( 3d) 0.00067 1.78700 90 F 5 dx2y2 Ryd( 3d) 0.00265 2.01286 91 F 5 dz2 Ryd( 3d) 0.00164 1.84170 92 F 6 s Cor( 1s) 2.00000 -24.77910 93 F 6 s Val( 2s) 1.90357 -1.15483 94 F 6 s Ryd( 3s) 0.00213 1.67636 95 F 6 s Ryd( 4s) 0.00006 3.96219 96 F 6 px Val( 2p) 1.78408 -0.51431 97 F 6 px Ryd( 3p) 0.00022 1.65073 98 F 6 py Val( 2p) 1.96477 -0.48200 99 F 6 py Ryd( 3p) 0.00032 1.30713 100 F 6 pz Val( 2p) 1.86257 -0.49194 101 F 6 pz Ryd( 3p) 0.00012 1.43469 102 F 6 dxy Ryd( 3d) 0.00197 1.83937 103 F 6 dxz Ryd( 3d) 0.00330 2.09470 104 F 6 dyz Ryd( 3d) 0.00067 1.78700 105 F 6 dx2y2 Ryd( 3d) 0.00265 2.01286 106 F 6 dz2 Ryd( 3d) 0.00164 1.84170 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- P 1 1.83873 9.99996 2.99404 0.16727 13.16127 Cl 2 -0.19597 9.99998 7.18075 0.01524 17.19597 Cl 3 -0.29330 9.99998 7.28116 0.01217 17.29330 Cl 4 -0.29330 9.99998 7.28116 0.01217 17.29330 F 5 -0.52808 2.00000 7.51500 0.01308 9.52808 F 6 -0.52808 2.00000 7.51500 0.01308 9.52808 ==================================================================== * Total * 0.00000 43.99989 39.76710 0.23301 84.00000 Natural Population --------------------------------------------------------- Core 43.99989 ( 99.9998% of 44) Valence 39.76710 ( 99.4178% of 40) Natural Minimal Basis 83.76699 ( 99.7226% of 84) Natural Rydberg Basis 0.23301 ( 0.2774% of 84) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- P 1 [core]3s( 1.07)3p( 1.92)3d( 0.12)4p( 0.04) Cl 2 [core]3s( 1.91)3p( 5.27)3d( 0.01) Cl 3 [core]3s( 1.91)3p( 5.37)3d( 0.01) Cl 4 [core]3s( 1.91)3p( 5.37)3d( 0.01) F 5 [core]2s( 1.90)2p( 5.61)3d( 0.01) F 6 [core]2s( 1.90)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 81.96207 2.03793 22 3 0 17 2 5 2 2 1.86 82.93122 1.06878 22 5 0 15 0 5 3 2 1.75 82.93122 1.06878 22 5 0 15 0 5 4 2 1.68 82.93122 1.06878 22 5 0 15 0 5 5 2 1.66 82.58438 1.41562 22 3 0 17 0 4 6 2 1.59 82.58438 1.41562 22 3 0 17 0 4 7 2 1.86 82.93122 1.06878 22 5 0 15 0 5 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 43.99989 (100.000% of 44) Valence Lewis 38.93132 ( 97.328% of 40) ================== ============================= Total Lewis 82.93122 ( 98.728% of 84) ----------------------------------------------------- Valence non-Lewis 0.91212 ( 1.086% of 84) Rydberg non-Lewis 0.15666 ( 0.187% of 84) ================== ============================= Total non-Lewis 1.06878 ( 1.272% of 84) ------------------------------------------------------- (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. (1.99999) 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. (2.00000) 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. (1.99999) 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)Cl 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 0.0000 0.0000 0.0000 0.0000 12. (1.99999) CR ( 2)Cl 3 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 13. (2.00000) CR ( 3)Cl 3 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 14. (1.99999) CR ( 4)Cl 3 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 15. (2.00000) CR ( 5)Cl 3 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 16. (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 17. (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 18. (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 19. (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 20. (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 21. (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 22. (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 23. (1.98585) LP ( 1)Cl 2 s( 88.07%)p 0.14( 11.93%)d 0.00( 0.00%) 0.0000 0.0000 0.9384 -0.0009 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3453 -0.0068 0.0000 0.0000 0.0000 0.0007 -0.0057 24. (1.96984) LP ( 2)Cl 2 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0081 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0236 0.0000 0.0000 25. (1.90735) LP ( 3)Cl 2 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0066 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0314 0.0000 0.0000 0.0000 26. (1.98854) LP ( 1)Cl 3 s( 87.53%)p 0.14( 12.47%)d 0.00( 0.00%) 0.0000 0.0000 0.9356 -0.0003 0.0007 0.0000 0.0000 0.0000 0.0000 0.3526 -0.0064 0.0000 0.0185 0.0000 0.0000 0.0000 0.0001 0.0051 0.0032 27. (1.96392) LP ( 2)Cl 3 s( 0.11%)p99.99( 99.84%)d 0.45( 0.05%) 0.0000 0.0000 0.0337 0.0001 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.0370 0.0001 0.0000 -0.9985 -0.0093 0.0000 0.0000 0.0224 -0.0017 -0.0019 28. (1.95697) LP ( 3)Cl 3 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 0.0052 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0220 0.0030 0.0000 0.0000 0.0000 29. (1.98854) LP ( 1)Cl 4 s( 87.53%)p 0.14( 12.47%)d 0.00( 0.00%) 0.0000 0.0000 0.9356 -0.0003 0.0007 0.0000 0.0000 0.0000 0.0000 -0.3526 0.0064 0.0000 0.0185 0.0000 0.0000 0.0000 -0.0001 0.0051 0.0032 30. (1.96392) LP ( 2)Cl 4 s( 0.11%)p99.99( 99.84%)d 0.45( 0.05%) 0.0000 0.0000 0.0337 0.0001 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0370 -0.0001 0.0000 -0.9985 -0.0093 0.0000 0.0000 -0.0224 -0.0017 -0.0019 31. (1.95697) 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 0.9997 0.0052 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0220 0.0030 0.0000 0.0000 0.0000 32. (1.98282) LP ( 1) F 5 s( 74.81%)p 0.34( 25.17%)d 0.00( 0.02%) 0.0000 0.8649 -0.0038 -0.0015 -0.4351 0.0048 0.0000 0.0000 -0.2499 0.0028 0.0000 -0.0096 0.0000 -0.0078 0.0020 33. (1.96730) LP ( 2) F 5 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0027 0.0000 0.0000 0.0310 0.0000 0.0179 0.0000 0.0000 34. (1.90529) LP ( 3) F 5 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 0.0000 0.0019 0.0003 -0.0006 0.5005 0.0009 0.0000 0.0000 -0.8649 -0.0011 0.0000 -0.0190 0.0000 0.0167 -0.0286 35. (1.98282) LP ( 1) F 6 s( 74.81%)p 0.34( 25.17%)d 0.00( 0.02%) 0.0000 0.8649 -0.0038 -0.0015 0.4351 -0.0048 0.0000 0.0000 -0.2499 0.0028 0.0000 0.0096 0.0000 -0.0078 0.0020 36. (1.96730) LP ( 2) F 6 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0027 0.0000 0.0000 -0.0310 0.0000 0.0179 0.0000 0.0000 37. (1.90529) LP ( 3) F 6 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 0.0000 0.0019 0.0003 -0.0006 -0.5005 -0.0009 0.0000 0.0000 -0.8649 -0.0011 0.0000 0.0190 0.0000 0.0167 -0.0286 38. (1.91718) BD ( 1) P 1-Cl 2 ( 34.07%) 0.5837* P 1 s( 23.00%)p 2.85( 65.46%)d 0.50( 11.55%) 0.0000 0.0000 0.4793 0.0116 0.0069 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8060 0.0697 0.0000 0.0000 0.0000 0.2227 0.2567 ( 65.93%) 0.8120*Cl 2 s( 11.90%)p 7.36( 87.57%)d 0.04( 0.54%) 0.0000 0.0000 0.3448 -0.0072 -0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9354 0.0254 0.0000 0.0000 0.0000 0.0023 0.0731 39. (1.86492) BD ( 1) P 1-Cl 3 ( 28.39%) 0.5328* P 1 s( 19.39%)p 2.59( 50.24%)d 1.57( 30.37%) 0.0000 0.0000 0.4400 0.0012 -0.0169 0.0000 0.0000 0.0000 0.0000 0.7064 0.0315 0.0000 -0.0429 -0.0237 0.0000 0.0000 0.0010 -0.4876 -0.2569 ( 71.61%) 0.8463*Cl 3 s( 12.33%)p 7.07( 87.22%)d 0.04( 0.45%) 0.0000 0.0000 0.3511 -0.0053 -0.0028 0.0000 0.0000 0.0000 0.0000 -0.9325 0.0231 0.0000 0.0463 0.0020 0.0000 0.0000 -0.0079 -0.0581 -0.0328 40. (1.86492) BD ( 1) P 1-Cl 4 ( 28.39%) 0.5328* P 1 s( 19.39%)p 2.59( 50.24%)d 1.57( 30.37%) 0.0000 0.0000 0.4400 0.0012 -0.0169 0.0000 0.0000 0.0000 0.0000 -0.7064 -0.0315 0.0000 -0.0429 -0.0237 0.0000 0.0000 -0.0010 -0.4876 -0.2569 ( 71.61%) 0.8463*Cl 4 s( 12.33%)p 7.07( 87.22%)d 0.04( 0.45%) 0.0000 0.0000 0.3511 -0.0053 -0.0028 0.0000 0.0000 0.0000 0.0000 0.9325 -0.0231 0.0000 0.0463 0.0020 0.0000 0.0000 0.0079 -0.0581 -0.0328 41. (1.94579) BD ( 1) P 1- F 5 ( 15.85%) 0.3982* P 1 s( 19.18%)p 3.40( 65.15%)d 0.82( 15.67%) 0.0000 0.0000 0.4376 -0.0048 0.0159 0.0000 -0.7004 -0.0328 0.0000 0.0000 0.0000 0.0000 -0.3996 -0.0142 0.0000 0.0914 0.0000 0.3642 0.1252 ( 84.15%) 0.9173* F 5 s( 25.17%)p 2.96( 74.56%)d 0.01( 0.27%) 0.0000 0.5017 0.0008 0.0030 0.7469 -0.0029 0.0000 0.0000 0.4333 -0.0017 0.0000 0.0384 0.0000 0.0344 -0.0061 42. (1.94579) BD ( 1) P 1- F 6 ( 15.85%) 0.3982* P 1 s( 19.18%)p 3.40( 65.15%)d 0.82( 15.67%) 0.0000 0.0000 0.4376 -0.0048 0.0159 0.0000 0.7004 0.0328 0.0000 0.0000 0.0000 0.0000 -0.3996 -0.0142 0.0000 -0.0914 0.0000 0.3642 0.1252 ( 84.15%) 0.9173* F 6 s( 25.17%)p 2.96( 74.56%)d 0.01( 0.27%) 0.0000 0.5017 0.0008 0.0030 -0.7469 0.0029 0.0000 0.0000 0.4333 -0.0017 0.0000 -0.0384 0.0000 0.0344 -0.0061 ---------------- non-Lewis ---------------------------------------------------- 43. (0.18744) BD*( 1) P 1-Cl 2 ( 65.93%) 0.8120* P 1 s( 23.00%)p 2.85( 65.46%)d 0.50( 11.55%) 0.0000 0.0000 0.4793 0.0116 0.0069 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8060 0.0697 0.0000 0.0000 0.0000 0.2227 0.2567 ( 34.07%) -0.5837*Cl 2 s( 11.90%)p 7.36( 87.57%)d 0.04( 0.54%) 0.0000 0.0000 0.3448 -0.0072 -0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9354 0.0254 0.0000 0.0000 0.0000 0.0023 0.0731 44. (0.15780) BD*( 1) P 1-Cl 3 ( 71.61%) 0.8463* P 1 s( 19.39%)p 2.59( 50.24%)d 1.57( 30.37%) 0.0000 0.0000 0.4400 0.0012 -0.0169 0.0000 0.0000 0.0000 0.0000 0.7064 0.0315 0.0000 -0.0429 -0.0237 0.0000 0.0000 0.0010 -0.4876 -0.2569 ( 28.39%) -0.5328*Cl 3 s( 12.33%)p 7.07( 87.22%)d 0.04( 0.45%) 0.0000 0.0000 0.3511 -0.0053 -0.0028 0.0000 0.0000 0.0000 0.0000 -0.9325 0.0231 0.0000 0.0463 0.0020 0.0000 0.0000 -0.0079 -0.0581 -0.0328 45. (0.15780) BD*( 1) P 1-Cl 4 ( 71.61%) 0.8463* P 1 s( 19.39%)p 2.59( 50.24%)d 1.57( 30.37%) 0.0000 0.0000 0.4400 0.0012 -0.0169 0.0000 0.0000 0.0000 0.0000 -0.7064 -0.0315 0.0000 -0.0429 -0.0237 0.0000 0.0000 -0.0010 -0.4876 -0.2569 ( 28.39%) -0.5328*Cl 4 s( 12.33%)p 7.07( 87.22%)d 0.04( 0.45%) 0.0000 0.0000 0.3511 -0.0053 -0.0028 0.0000 0.0000 0.0000 0.0000 0.9325 -0.0231 0.0000 0.0463 0.0020 0.0000 0.0000 0.0079 -0.0581 -0.0328 46. (0.20454) BD*( 1) P 1- F 5 ( 84.15%) 0.9173* P 1 s( 19.18%)p 3.40( 65.15%)d 0.82( 15.67%) 0.0000 0.0000 0.4376 -0.0048 0.0159 0.0000 -0.7004 -0.0328 0.0000 0.0000 0.0000 0.0000 -0.3996 -0.0142 0.0000 0.0914 0.0000 0.3642 0.1252 ( 15.85%) -0.3982* F 5 s( 25.17%)p 2.96( 74.56%)d 0.01( 0.27%) 0.0000 0.5017 0.0008 0.0030 0.7469 -0.0029 0.0000 0.0000 0.4333 -0.0017 0.0000 0.0384 0.0000 0.0344 -0.0061 47. (0.20454) BD*( 1) P 1- F 6 ( 84.15%) 0.9173* P 1 s( 19.18%)p 3.40( 65.15%)d 0.82( 15.67%) 0.0000 0.0000 0.4376 -0.0048 0.0159 0.0000 0.7004 0.0328 0.0000 0.0000 0.0000 0.0000 -0.3996 -0.0142 0.0000 -0.0914 0.0000 0.3642 0.1252 ( 15.85%) -0.3982* F 6 s( 25.17%)p 2.96( 74.56%)d 0.01( 0.27%) 0.0000 0.5017 0.0008 0.0030 -0.7469 0.0029 0.0000 0.0000 0.4333 -0.0017 0.0000 -0.0384 0.0000 0.0344 -0.0061 48. (0.04317) RY ( 1) P 1 s( 0.04%)p99.99( 37.74%)d99.99( 62.23%) 0.0000 0.0000 0.0061 -0.0104 0.0144 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1615 -0.5927 0.0000 0.0000 0.0000 0.3829 -0.6897 49. (0.03702) RY ( 2) P 1 s( 0.00%)p 1.00( 35.07%)d 1.85( 64.93%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1322 -0.5773 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8058 0.0000 0.0000 0.0000 50. (0.01632) RY ( 3) P 1 s( 0.00%)p 0.00( 0.00%)d 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 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 51. (0.01551) RY ( 4) P 1 s( 0.00%)p 1.00( 3.37%)d28.66( 96.63%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0068 -0.1835 0.0000 0.0000 0.0000 0.0000 0.0000 0.9830 0.0000 0.0000 52. (0.01149) RY ( 5) P 1 s( 0.00%)p 1.00( 96.63%)d 0.03( 3.37%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0441 0.9820 0.0000 0.0000 0.0000 0.0000 0.0000 0.1836 0.0000 0.0000 53. (0.00750) RY ( 6) P 1 s( 0.00%)p 1.00( 66.60%)d 0.50( 33.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0373 0.8152 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5780 0.0000 0.0000 0.0000 54. (0.00609) RY ( 7) P 1 s( 13.28%)p 4.17( 55.37%)d 2.36( 31.34%) 0.0000 0.0000 0.0032 0.3644 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0260 0.7437 0.0000 0.0000 0.0000 0.2335 -0.5088 55. (0.00152) RY ( 8) P 1 s( 86.70%)p 0.10( 8.96%)d 0.05( 4.34%) 0.0000 0.0000 -0.0038 0.9309 0.0177 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0224 -0.2985 0.0000 0.0000 0.0000 -0.0855 0.1901 56. (0.00001) RY ( 9) P 1 s( 99.86%)p 0.00( 0.02%)d 0.00( 0.12%) 57. (0.00312) RY ( 1)Cl 2 s( 69.92%)p 0.37( 25.75%)d 0.06( 4.34%) 0.0000 0.0000 0.0081 0.8361 0.0094 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0334 -0.5063 0.0000 0.0000 0.0000 0.0171 -0.2075 58. (0.00105) RY ( 2)Cl 2 s( 0.00%)p 1.00( 18.89%)d 4.29( 81.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0177 0.4342 0.0000 0.0000 0.0000 0.0000 0.0000 0.9006 0.0000 0.0000 59. (0.00031) RY ( 3)Cl 2 s( 0.00%)p 1.00( 0.10%)d99.99( 99.90%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0314 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0000 0.0000 0.0000 60. (0.00020) RY ( 4)Cl 2 s( 0.00%)p 1.00( 81.17%)d 0.23( 18.83%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0175 0.9008 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4339 0.0000 0.0000 61. (0.00017) RY ( 5)Cl 2 s( 15.13%)p 0.41( 6.16%)d 5.20( 78.71%) 0.0000 0.0000 -0.0171 0.3632 -0.1382 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0666 0.2391 0.0000 0.0000 0.0000 0.1485 0.8746 62. (0.00013) RY ( 6)Cl 2 s( 4.19%)p 2.31( 9.67%)d20.56( 86.14%) 0.0000 0.0000 0.0015 0.2045 0.0083 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0042 0.3109 0.0000 0.0000 0.0000 -0.9281 -0.0113 63. (0.00004) RY ( 7)Cl 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 64. (0.00003) RY ( 8)Cl 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 65. (0.00002) RY ( 9)Cl 2 s( 15.60%)p 3.72( 57.98%)d 1.69( 26.42%) 66. (0.00000) RY (10)Cl 2 s( 95.19%)p 0.01( 0.95%)d 0.04( 3.85%) 67. (0.00154) RY ( 1)Cl 3 s( 59.09%)p 0.46( 27.01%)d 0.24( 13.90%) 0.0000 0.0000 0.0071 0.7687 -0.0053 0.0000 0.0000 0.0000 0.0000 -0.0311 -0.4936 0.0000 0.0061 0.1594 0.0000 0.0000 0.2972 0.2207 0.0437 68. (0.00069) RY ( 2)Cl 3 s( 0.00%)p 1.00( 30.27%)d 2.30( 69.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0196 -0.5499 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7966 0.2503 0.0000 0.0000 0.0000 69. (0.00046) RY ( 3)Cl 3 s( 2.20%)p 8.31( 18.28%)d36.16( 79.52%) 0.0000 0.0000 0.0054 0.1445 0.0329 0.0000 0.0000 0.0000 0.0000 -0.0237 -0.2507 0.0000 -0.0149 -0.3453 0.0000 0.0000 -0.8125 0.2186 0.2954 70. (0.00037) RY ( 4)Cl 3 s( 0.00%)p 1.00( 59.52%)d 0.68( 40.48%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0098 0.7715 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5993 -0.2135 0.0000 0.0000 0.0000 71. (0.00036) RY ( 5)Cl 3 s( 3.51%)p21.52( 75.61%)d 5.94( 20.88%) 0.0000 0.0000 -0.0017 0.1856 0.0260 0.0000 0.0000 0.0000 0.0000 0.0090 0.1370 0.0000 0.0134 -0.8585 0.0000 0.0000 0.2276 0.0530 -0.3926 72. (0.00007) RY ( 6)Cl 3 s( 30.88%)p 1.95( 60.20%)d 0.29( 8.92%) 73. (0.00003) RY ( 7)Cl 3 s( 3.88%)p 2.96( 11.48%)d21.84( 84.64%) 74. (0.00003) RY ( 8)Cl 3 s( 8.52%)p 0.39( 3.31%)d10.35( 88.17%) 75. (0.00001) RY ( 9)Cl 3 s( 0.00%)p 1.00( 10.25%)d 8.76( 89.75%) 76. (0.00000) RY (10)Cl 3 s( 91.95%)p 0.05( 4.58%)d 0.04( 3.47%) 77. (0.00154) RY ( 1)Cl 4 s( 59.09%)p 0.46( 27.01%)d 0.24( 13.90%) 0.0000 0.0000 0.0071 0.7687 -0.0053 0.0000 0.0000 0.0000 0.0000 0.0311 0.4936 0.0000 0.0061 0.1594 0.0000 0.0000 -0.2972 0.2207 0.0437 78. (0.00069) RY ( 2)Cl 4 s( 0.00%)p 1.00( 30.27%)d 2.30( 69.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0196 0.5499 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7966 -0.2503 0.0000 0.0000 0.0000 79. (0.00046) RY ( 3)Cl 4 s( 2.20%)p 8.31( 18.28%)d36.16( 79.52%) 0.0000 0.0000 0.0054 0.1445 0.0329 0.0000 0.0000 0.0000 0.0000 0.0237 0.2507 0.0000 -0.0149 -0.3453 0.0000 0.0000 0.8125 0.2186 0.2954 80. (0.00037) RY ( 4)Cl 4 s( 0.00%)p 1.00( 59.52%)d 0.68( 40.48%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0098 0.7715 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5993 -0.2135 0.0000 0.0000 0.0000 81. (0.00036) RY ( 5)Cl 4 s( 3.51%)p21.52( 75.61%)d 5.94( 20.88%) 0.0000 0.0000 -0.0017 0.1856 0.0260 0.0000 0.0000 0.0000 0.0000 -0.0090 -0.1370 0.0000 0.0134 -0.8585 0.0000 0.0000 -0.2276 0.0530 -0.3926 82. (0.00007) RY ( 6)Cl 4 s( 30.88%)p 1.95( 60.20%)d 0.29( 8.92%) 83. (0.00003) RY ( 7)Cl 4 s( 3.88%)p 2.96( 11.48%)d21.84( 84.64%) 84. (0.00003) RY ( 8)Cl 4 s( 8.52%)p 0.39( 3.31%)d10.35( 88.17%) 85. (0.00001) RY ( 9)Cl 4 s( 0.00%)p 1.00( 10.25%)d 8.76( 89.75%) 86. (0.00000) RY (10)Cl 4 s( 91.95%)p 0.05( 4.58%)d 0.04( 3.47%) 87. (0.00227) RY ( 1) F 5 s( 91.57%)p 0.09( 7.92%)d 0.01( 0.50%) 0.0000 0.0028 0.9566 -0.0242 0.0022 0.2186 0.0000 0.0000 0.0010 0.1773 0.0000 -0.0515 0.0000 -0.0297 0.0385 88. (0.00031) RY ( 2) F 5 s( 0.00%)p 1.00( 98.72%)d 0.01( 1.28%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0059 0.9936 0.0000 0.0000 0.1120 0.0000 -0.0146 0.0000 0.0000 89. (0.00012) RY ( 3) F 5 s( 22.37%)p 1.76( 39.48%)d 1.71( 38.15%) 0.0000 0.0062 0.1005 0.4621 0.0123 -0.5881 0.0000 0.0000 -0.0003 0.2209 0.0000 0.0916 0.0000 -0.5748 -0.2065 90. (0.00010) RY ( 4) F 5 s( 0.00%)p 1.00( 0.99%)d99.55( 99.01%) 91. (0.00004) RY ( 5) F 5 s( 1.76%)p28.75( 50.62%)d27.05( 47.62%) 92. (0.00004) RY ( 6) F 5 s( 21.07%)p 2.36( 49.69%)d 1.39( 29.24%) 93. (0.00003) RY ( 7) F 5 s( 0.00%)p 1.00( 0.41%)d99.99( 99.59%) 94. (0.00002) RY ( 8) F 5 s( 24.81%)p 0.04( 0.94%)d 2.99( 74.25%) 95. (0.00001) RY ( 9) F 5 s( 22.03%)p 1.41( 31.06%)d 2.13( 46.92%) 96. (0.00000) RY (10) F 5 s( 16.42%)p 1.26( 20.69%)d 3.83( 62.89%) 97. (0.00227) RY ( 1) F 6 s( 91.57%)p 0.09( 7.92%)d 0.01( 0.50%) 0.0000 0.0028 0.9566 -0.0242 -0.0022 -0.2186 0.0000 0.0000 0.0010 0.1773 0.0000 0.0515 0.0000 -0.0297 0.0385 98. (0.00031) RY ( 2) F 6 s( 0.00%)p 1.00( 98.72%)d 0.01( 1.28%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0059 0.9936 0.0000 0.0000 -0.1120 0.0000 -0.0146 0.0000 0.0000 99. (0.00012) RY ( 3) F 6 s( 22.37%)p 1.76( 39.48%)d 1.71( 38.15%) 0.0000 0.0062 0.1005 0.4621 -0.0123 0.5881 0.0000 0.0000 -0.0003 0.2209 0.0000 -0.0916 0.0000 -0.5748 -0.2065 100. (0.00010) RY ( 4) F 6 s( 0.00%)p 1.00( 0.99%)d99.55( 99.01%) 101. (0.00004) RY ( 5) F 6 s( 1.76%)p28.75( 50.62%)d27.05( 47.62%) 102. (0.00004) RY ( 6) F 6 s( 21.07%)p 2.36( 49.69%)d 1.39( 29.24%) 103. (0.00003) RY ( 7) F 6 s( 0.00%)p 1.00( 0.41%)d99.99( 99.59%) 104. (0.00002) RY ( 8) F 6 s( 24.81%)p 0.04( 0.94%)d 2.99( 74.25%) 105. (0.00001) RY ( 9) F 6 s( 22.03%)p 1.41( 31.06%)d 2.13( 46.92%) 106. (0.00000) RY (10) F 6 s( 16.42%)p 1.26( 20.69%)d 3.83( 62.89%) 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 =============================================================================== 24. LP ( 2)Cl 2 -- -- 93.2 270.0 -- -- -- -- 25. LP ( 3)Cl 2 -- -- 94.4 0.0 -- -- -- -- 27. LP ( 2)Cl 3 -- -- 174.6 270.0 -- -- -- -- 28. LP ( 3)Cl 3 -- -- 89.5 183.1 -- -- -- -- 30. LP ( 2)Cl 4 -- -- 174.6 90.0 -- -- -- -- 31. LP ( 3)Cl 4 -- -- 89.5 3.1 -- -- -- -- 32. LP ( 1) F 5 -- -- 119.9 180.0 -- -- -- -- 33. LP ( 2) F 5 -- -- 89.9 89.8 -- -- -- -- 34. LP ( 3) F 5 -- -- 149.6 0.0 -- -- -- -- 35. LP ( 1) F 6 -- -- 119.9 0.0 -- -- -- -- 36. LP ( 2) F 6 -- -- 89.9 269.8 -- -- -- -- 37. LP ( 3) F 6 -- -- 149.6 180.0 -- -- -- -- 39. BD ( 1) P 1-Cl 3 92.8 90.0 89.7 90.0 3.0 -- -- -- 40. BD ( 1) P 1-Cl 4 92.8 270.0 89.7 270.0 3.0 -- -- -- 41. BD ( 1) P 1- F 5 119.7 180.0 115.1 180.0 4.6 -- -- -- 42. BD ( 1) P 1- F 6 119.7 0.0 115.1 0.0 4.6 -- -- -- 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 23. LP ( 1)Cl 2 46. BD*( 1) P 1- F 5 1.01 0.92 0.027 23. LP ( 1)Cl 2 47. BD*( 1) P 1- F 6 1.01 0.92 0.027 23. LP ( 1)Cl 2 48. RY ( 1) P 1 0.87 1.28 0.030 23. LP ( 1)Cl 2 54. RY ( 7) P 1 1.09 1.22 0.033 23. LP ( 1)Cl 2 55. RY ( 8) P 1 0.69 1.14 0.025 24. LP ( 2)Cl 2 44. BD*( 1) P 1-Cl 3 2.84 0.52 0.034 24. LP ( 2)Cl 2 45. BD*( 1) P 1-Cl 4 2.84 0.52 0.034 24. LP ( 2)Cl 2 51. RY ( 4) P 1 2.69 0.92 0.044 25. LP ( 3)Cl 2 46. BD*( 1) P 1- F 5 7.30 0.53 0.056 25. LP ( 3)Cl 2 47. BD*( 1) P 1- F 6 7.30 0.53 0.056 25. LP ( 3)Cl 2 49. RY ( 2) P 1 2.18 1.03 0.042 25. LP ( 3)Cl 2 53. RY ( 6) P 1 0.52 0.84 0.019 26. LP ( 1)Cl 3 45. BD*( 1) P 1-Cl 4 4.32 0.87 0.055 26. LP ( 1)Cl 3 52. RY ( 5) P 1 2.82 1.10 0.050 27. LP ( 2)Cl 3 43. BD*( 1) P 1-Cl 2 3.57 0.36 0.032 27. LP ( 2)Cl 3 46. BD*( 1) P 1- F 5 1.43 0.50 0.024 27. LP ( 2)Cl 3 47. BD*( 1) P 1- F 6 1.43 0.50 0.024 27. LP ( 2)Cl 3 51. RY ( 4) P 1 2.03 0.88 0.038 28. LP ( 3)Cl 3 46. BD*( 1) P 1- F 5 3.79 0.50 0.039 28. LP ( 3)Cl 3 47. BD*( 1) P 1- F 6 3.79 0.50 0.039 28. LP ( 3)Cl 3 50. RY ( 3) P 1 1.75 0.94 0.036 29. LP ( 1)Cl 4 44. BD*( 1) P 1-Cl 3 4.32 0.87 0.055 29. LP ( 1)Cl 4 52. RY ( 5) P 1 2.82 1.10 0.050 30. LP ( 2)Cl 4 43. BD*( 1) P 1-Cl 2 3.57 0.36 0.032 30. LP ( 2)Cl 4 46. BD*( 1) P 1- F 5 1.43 0.50 0.024 30. LP ( 2)Cl 4 47. BD*( 1) P 1- F 6 1.43 0.50 0.024 30. LP ( 2)Cl 4 51. RY ( 4) P 1 2.03 0.88 0.038 31. LP ( 3)Cl 4 46. BD*( 1) P 1- F 5 3.79 0.50 0.039 31. LP ( 3)Cl 4 47. BD*( 1) P 1- F 6 3.79 0.50 0.039 31. LP ( 3)Cl 4 50. RY ( 3) P 1 1.75 0.94 0.036 32. LP ( 1) F 5 43. BD*( 1) P 1-Cl 2 1.19 0.98 0.030 32. LP ( 1) F 5 47. BD*( 1) P 1- F 6 1.27 1.12 0.034 32. LP ( 1) F 5 48. RY ( 1) P 1 0.62 1.47 0.027 32. LP ( 1) F 5 49. RY ( 2) P 1 1.14 1.62 0.038 32. LP ( 1) F 5 53. RY ( 6) P 1 2.26 1.42 0.051 32. LP ( 1) F 5 54. RY ( 7) P 1 1.21 1.42 0.037 33. LP ( 2) F 5 44. BD*( 1) P 1-Cl 3 3.99 0.63 0.045 33. LP ( 2) F 5 45. BD*( 1) P 1-Cl 4 3.99 0.63 0.045 33. LP ( 2) F 5 50. RY ( 3) P 1 3.63 1.09 0.056 33. LP ( 2) F 5 51. RY ( 4) P 1 1.02 1.03 0.029 33. LP ( 2) F 5 52. RY ( 5) P 1 0.89 0.85 0.025 34. LP ( 3) F 5 43. BD*( 1) P 1-Cl 2 8.80 0.50 0.059 34. LP ( 3) F 5 47. BD*( 1) P 1- F 6 9.70 0.64 0.070 34. LP ( 3) F 5 48. RY ( 1) P 1 5.34 0.99 0.065 34. LP ( 3) F 5 49. RY ( 2) P 1 1.29 1.14 0.034 34. LP ( 3) F 5 54. RY ( 7) P 1 0.59 0.94 0.021 35. LP ( 1) F 6 43. BD*( 1) P 1-Cl 2 1.19 0.98 0.030 35. LP ( 1) F 6 46. BD*( 1) P 1- F 5 1.27 1.12 0.034 35. LP ( 1) F 6 48. RY ( 1) P 1 0.62 1.47 0.027 35. LP ( 1) F 6 49. RY ( 2) P 1 1.14 1.62 0.038 35. LP ( 1) F 6 53. RY ( 6) P 1 2.26 1.42 0.051 35. LP ( 1) F 6 54. RY ( 7) P 1 1.21 1.42 0.037 36. LP ( 2) F 6 44. BD*( 1) P 1-Cl 3 3.99 0.63 0.045 36. LP ( 2) F 6 45. BD*( 1) P 1-Cl 4 3.99 0.63 0.045 36. LP ( 2) F 6 50. RY ( 3) P 1 3.63 1.09 0.056 36. LP ( 2) F 6 51. RY ( 4) P 1 1.02 1.03 0.029 36. LP ( 2) F 6 52. RY ( 5) P 1 0.89 0.85 0.025 37. LP ( 3) F 6 43. BD*( 1) P 1-Cl 2 8.80 0.50 0.059 37. LP ( 3) F 6 46. BD*( 1) P 1- F 5 9.70 0.64 0.070 37. LP ( 3) F 6 48. RY ( 1) P 1 5.34 0.99 0.065 37. LP ( 3) F 6 49. RY ( 2) P 1 1.29 1.14 0.034 37. LP ( 3) F 6 54. RY ( 7) P 1 0.59 0.94 0.021 38. BD ( 1) P 1-Cl 2 44. BD*( 1) P 1-Cl 3 26.65 0.77 0.128 38. BD ( 1) P 1-Cl 2 45. BD*( 1) P 1-Cl 4 26.65 0.77 0.128 38. BD ( 1) P 1-Cl 2 46. BD*( 1) P 1- F 5 0.74 0.78 0.021 38. BD ( 1) P 1-Cl 2 47. BD*( 1) P 1- F 6 0.74 0.78 0.021 38. BD ( 1) P 1-Cl 2 74. RY ( 8)Cl 3 0.65 1.71 0.030 38. BD ( 1) P 1-Cl 2 84. RY ( 8)Cl 4 0.65 1.71 0.030 39. BD ( 1) P 1-Cl 3 43. BD*( 1) P 1-Cl 2 25.98 0.54 0.106 39. BD ( 1) P 1-Cl 3 44. BD*( 1) P 1-Cl 3 3.82 0.67 0.045 39. BD ( 1) P 1-Cl 3 45. BD*( 1) P 1-Cl 4 32.03 0.67 0.131 39. BD ( 1) P 1-Cl 3 46. BD*( 1) P 1- F 5 35.40 0.68 0.139 39. BD ( 1) P 1-Cl 3 47. BD*( 1) P 1- F 6 35.40 0.68 0.139 39. BD ( 1) P 1-Cl 3 48. RY ( 1) P 1 0.51 1.04 0.021 39. BD ( 1) P 1-Cl 3 61. RY ( 5)Cl 2 0.66 1.48 0.028 39. BD ( 1) P 1-Cl 3 74. RY ( 8)Cl 3 0.69 1.61 0.030 39. BD ( 1) P 1-Cl 3 84. RY ( 8)Cl 4 1.13 1.61 0.038 39. BD ( 1) P 1-Cl 3 87. RY ( 1) F 5 1.05 2.41 0.045 39. BD ( 1) P 1-Cl 3 97. RY ( 1) F 6 1.05 2.41 0.045 40. BD ( 1) P 1-Cl 4 43. BD*( 1) P 1-Cl 2 25.98 0.54 0.106 40. BD ( 1) P 1-Cl 4 44. BD*( 1) P 1-Cl 3 32.03 0.67 0.131 40. BD ( 1) P 1-Cl 4 45. BD*( 1) P 1-Cl 4 3.82 0.67 0.045 40. BD ( 1) P 1-Cl 4 46. BD*( 1) P 1- F 5 35.40 0.68 0.139 40. BD ( 1) P 1-Cl 4 47. BD*( 1) P 1- F 6 35.40 0.68 0.139 40. BD ( 1) P 1-Cl 4 48. RY ( 1) P 1 0.51 1.04 0.021 40. BD ( 1) P 1-Cl 4 61. RY ( 5)Cl 2 0.66 1.48 0.028 40. BD ( 1) P 1-Cl 4 74. RY ( 8)Cl 3 1.13 1.61 0.038 40. BD ( 1) P 1-Cl 4 84. RY ( 8)Cl 4 0.69 1.61 0.030 40. BD ( 1) P 1-Cl 4 87. RY ( 1) F 5 1.05 2.41 0.045 40. BD ( 1) P 1-Cl 4 97. RY ( 1) F 6 1.05 2.41 0.045 41. BD ( 1) P 1- F 5 44. BD*( 1) P 1-Cl 3 21.29 1.03 0.132 41. BD ( 1) P 1- F 5 45. BD*( 1) P 1-Cl 4 21.29 1.03 0.132 41. BD ( 1) P 1- F 5 47. BD*( 1) P 1- F 6 0.67 1.04 0.024 42. BD ( 1) P 1- F 6 44. BD*( 1) P 1-Cl 3 21.29 1.03 0.132 42. BD ( 1) P 1- F 6 45. BD*( 1) P 1-Cl 4 21.29 1.03 0.132 42. BD ( 1) P 1- F 6 46. BD*( 1) P 1- F 5 0.67 1.04 0.024 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (F2PCl3) ------ Lewis -------------------------------------- 1. CR ( 1) P 1 2.00000 -74.58446 2. CR ( 2) P 1 1.99999 -9.58750 3. CR ( 3) P 1 1.99998 -4.97110 4. CR ( 4) P 1 1.99999 -4.96738 5. CR ( 5) P 1 1.99999 -4.97039 6. CR ( 1)Cl 2 2.00000 -101.53423 7. CR ( 2)Cl 2 1.99999 -9.59236 8. CR ( 3)Cl 2 2.00000 -7.27769 9. CR ( 4)Cl 2 2.00000 -7.27605 10. CR ( 5)Cl 2 1.99999 -7.28706 11. CR ( 1)Cl 3 2.00000 -101.49509 12. CR ( 2)Cl 3 1.99999 -9.54061 13. CR ( 3)Cl 3 2.00000 -7.23193 14. CR ( 4)Cl 3 1.99999 -7.24105 15. CR ( 5)Cl 3 2.00000 -7.23198 16. CR ( 1)Cl 4 2.00000 -101.49509 17. CR ( 2)Cl 4 1.99999 -9.54061 18. CR ( 3)Cl 4 2.00000 -7.23193 19. CR ( 4)Cl 4 1.99999 -7.24105 20. CR ( 5)Cl 4 2.00000 -7.23198 21. CR ( 1) F 5 2.00000 -24.77910 22. CR ( 1) F 6 2.00000 -24.77910 23. LP ( 1)Cl 2 1.98585 -0.76786 54(v),46(v),47(v),48(v) 55(v) 24. LP ( 2)Cl 2 1.96984 -0.37479 44(v),45(v),51(v) 25. LP ( 3)Cl 2 1.90735 -0.37510 46(v),47(v),49(v),53(v) 26. LP ( 1)Cl 3 1.98854 -0.72827 45(v),52(v) 27. LP ( 2)Cl 3 1.96392 -0.34137 43(v),51(v),46(v),47(v) 28. LP ( 3)Cl 3 1.95697 -0.33961 46(v),47(v),50(v) 29. LP ( 1)Cl 4 1.98854 -0.72827 44(v),52(v) 30. LP ( 2)Cl 4 1.96392 -0.34137 43(v),51(v),46(v),47(v) 31. LP ( 3)Cl 4 1.95697 -0.33961 46(v),47(v),50(v) 32. LP ( 1) F 5 1.98282 -0.96193 53(v),47(v),54(v),43(v) 49(v),48(v) 33. LP ( 2) F 5 1.96730 -0.48385 44(v),45(v),50(v),51(v) 52(v) 34. LP ( 3) F 5 1.90529 -0.48266 47(v),43(v),48(v),49(v) 54(v) 35. LP ( 1) F 6 1.98282 -0.96193 53(v),46(v),54(v),43(v) 49(v),48(v) 36. LP ( 2) F 6 1.96730 -0.48385 44(v),45(v),50(v),51(v) 52(v) 37. LP ( 3) F 6 1.90529 -0.48266 46(v),43(v),48(v),49(v) 54(v) 38. BD ( 1) P 1-Cl 2 1.91718 -0.62811 44(g),45(g),46(g),47(g) 74(v),84(v) 39. BD ( 1) P 1-Cl 3 1.86492 -0.52789 46(g),47(g),45(g),43(g) 44(g),84(v),87(v),97(v) 74(g),61(v),48(g) 40. BD ( 1) P 1-Cl 4 1.86492 -0.52789 46(g),47(g),44(g),43(g) 45(g),74(v),87(v),97(v) 84(g),61(v),48(g) 41. BD ( 1) P 1- F 5 1.94579 -0.88553 44(g),45(g),47(g) 42. BD ( 1) P 1- F 6 1.94579 -0.88553 44(g),45(g),46(g) ------ non-Lewis ---------------------------------- 43. BD*( 1) P 1-Cl 2 0.18744 0.01612 44. BD*( 1) P 1-Cl 3 0.15780 0.14636 45. BD*( 1) P 1-Cl 4 0.15780 0.14636 46. BD*( 1) P 1- F 5 0.20454 0.15604 47. BD*( 1) P 1- F 6 0.20454 0.15604 48. RY ( 1) P 1 0.04317 0.51223 49. RY ( 2) P 1 0.03702 0.65787 50. RY ( 3) P 1 0.01632 0.60142 51. RY ( 4) P 1 0.01551 0.54276 52. RY ( 5) P 1 0.01149 0.36789 53. RY ( 6) P 1 0.00750 0.46122 54. RY ( 7) P 1 0.00609 0.45636 55. RY ( 8) P 1 0.00152 0.36782 56. RY ( 9) P 1 0.00001 3.35505 57. RY ( 1)Cl 2 0.00312 0.63385 58. RY ( 2)Cl 2 0.00105 0.70984 59. RY ( 3)Cl 2 0.00031 0.84265 60. RY ( 4)Cl 2 0.00020 0.61720 61. RY ( 5)Cl 2 0.00017 0.95287 62. RY ( 6)Cl 2 0.00013 0.75893 63. RY ( 7)Cl 2 0.00004 0.81043 64. RY ( 8)Cl 2 0.00003 0.48687 65. RY ( 9)Cl 2 0.00002 0.64441 66. RY (10)Cl 2 0.00000 4.08376 67. RY ( 1)Cl 3 0.00154 0.64691 68. RY ( 2)Cl 3 0.00069 0.80046 69. RY ( 3)Cl 3 0.00046 0.74773 70. RY ( 4)Cl 3 0.00037 0.58280 71. RY ( 5)Cl 3 0.00036 0.59865 72. RY ( 6)Cl 3 0.00007 0.64790 73. RY ( 7)Cl 3 0.00003 0.84256 74. RY ( 8)Cl 3 0.00003 1.07801 75. RY ( 9)Cl 3 0.00001 0.81873 76. RY (10)Cl 3 0.00000 4.00014 77. RY ( 1)Cl 4 0.00154 0.64691 78. RY ( 2)Cl 4 0.00069 0.80046 79. RY ( 3)Cl 4 0.00046 0.74773 80. RY ( 4)Cl 4 0.00037 0.58280 81. RY ( 5)Cl 4 0.00036 0.59865 82. RY ( 6)Cl 4 0.00007 0.64790 83. RY ( 7)Cl 4 0.00003 0.84256 84. RY ( 8)Cl 4 0.00003 1.07801 85. RY ( 9)Cl 4 0.00001 0.81873 86. RY (10)Cl 4 0.00000 4.00014 87. RY ( 1) F 5 0.00227 1.88356 88. RY ( 2) F 5 0.00031 1.33088 89. RY ( 3) F 5 0.00012 1.99684 90. RY ( 4) F 5 0.00010 1.84352 91. RY ( 5) F 5 0.00004 1.49593 92. RY ( 6) F 5 0.00004 2.08057 93. RY ( 7) F 5 0.00003 1.76094 94. RY ( 8) F 5 0.00002 2.33808 95. RY ( 9) F 5 0.00001 1.91157 96. RY (10) F 5 0.00000 2.97281 97. RY ( 1) F 6 0.00227 1.88356 98. RY ( 2) F 6 0.00031 1.33088 99. RY ( 3) F 6 0.00012 1.99684 100. RY ( 4) F 6 0.00010 1.84352 101. RY ( 5) F 6 0.00004 1.49593 102. RY ( 6) F 6 0.00004 2.08057 103. RY ( 7) F 6 0.00003 1.76094 104. RY ( 8) F 6 0.00002 2.33808 105. RY ( 9) F 6 0.00001 1.91157 106. RY (10) F 6 0.00000 2.97281 ------------------------------- Total Lewis 82.93122 ( 98.7276%) Valence non-Lewis 0.91212 ( 1.0859%) Rydberg non-Lewis 0.15666 ( 0.1865%) ------------------------------- Total unit 1 84.00000 (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 : 1374438 words of 99954110 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*=1.50267, f(w)=0.69422 converged after 36 iterations Reference 2: rho*=1.36322, f(w)=0.84086 converged after 40 iterations Reference 3: rho*=1.36322, f(w)=0.84086 converged after 40 iterations Reference 4: rho*=1.20897, f(w)=0.69288 converged after 43 iterations Reference 5: rho*=1.20897, f(w)=0.69288 converged after 43 iterations Reference 6: rho*=1.06878, f(w)=0.86129 converged after 37 iterations Multi-ref( 6): D(W)=0.01740, F(W)=0.06727 converged after 149 iterations 1 reference structure has low weight (<35.0% of 12.3%); discarded Multi-ref( 5): D(W)=0.01740, F(W)=0.06727 converged after 226 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 0.16391 1.50267 0.09103 0.69422 0.90321 0.90321 2 0.18326 1.36322 0.08391 0.84086 0.93615 0.93615 3 0.18326 1.36322 0.08391 0.84086 0.93615 0.93615 4 0.23478 1.20897 0.06125 0.69288 0.89148 0.89148 5 0.23478 1.20897 0.06125 0.69288 0.89148 0.89148 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 ---- --- --- --- --- --- --- 1. P 0 1 1 1 0 1 2. Cl 1 3 0 0 0 0 3. Cl 1 0 3 0 0 0 4. Cl 1 0 0 3 0 0 5. F 0 0 0 0 4 0 6. F 1 0 0 0 0 3 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1*(2) 16.96 2*(2) 16.96 P 1- F 5, ( P 1- F 6), ( F 5), F 6 3*(2) 15.01 ( P 1-Cl 3), P 1- F 5, Cl 3, ( F 5) 4*(2) 15.01 ( P 1-Cl 4), P 1- F 5, Cl 4, ( F 5) 5*(2) 11.92 ( P 1-Cl 2), P 1- F 5, Cl 2, ( F 5) 6 1.90 P 1-Cl 2, ( P 1- F 6), (Cl 2), F 6 7 0.92 ( P 1-Cl 2), P 1- F 5, P 1- F 5, ( P 1- F 6), Cl 2, ( F 5), ( F 5), F 6 8 0.92 ( P 1-Cl 2), P 1- F 6, Cl 2, ( F 6) 9 0.90 P 1-Cl 3, ( P 1- F 6), (Cl 3), F 6 10 0.90 P 1-Cl 4, ( P 1- F 6), (Cl 4), F 6 11 (2) 0.89 ( P 1-Cl 3), P 1- F 5, P 1- F 5, ( P 1- F 6), Cl 3, ( F 5), ( F 5), F 6 12 (2) 0.89 ( P 1-Cl 3), P 1- F 6, Cl 3, ( F 6) 13 (2) 0.89 ( P 1-Cl 4), P 1- F 5, P 1- F 5, ( P 1- F 6), Cl 4, ( F 5), ( F 5), F 6 14 (2) 0.89 ( P 1-Cl 4), P 1- F 6, Cl 4, ( F 6) 15 0.47 P 1-Cl 2, ( P 1-Cl 3), (Cl 2), Cl 3 16 0.47 P 1-Cl 2, ( P 1-Cl 3), P 1- F 5, ( P 1- F 6), (Cl 2), Cl 3, ( F 5), F 6 17 0.47 P 1-Cl 2, ( P 1-Cl 4), (Cl 2), Cl 4 18 0.47 P 1-Cl 2, ( P 1-Cl 4), P 1- F 5, ( P 1- F 6), (Cl 2), Cl 4, ( F 5), F 6 19 0.46 ( P 1-Cl 2), ( P 1-Cl 3), P 1, Cl 2 20 0.46 ( P 1-Cl 2), ( P 1-Cl 3), P 1- F 5, ( P 1- F 6), P 1, Cl 2, ( F 5), F 6 21 0.46 ( P 1-Cl 2), ( P 1-Cl 4), P 1, Cl 2 22 0.46 ( P 1-Cl 2), ( P 1-Cl 4), P 1- F 5, ( P 1- F 6), P 1, Cl 2, ( F 5), F 6 23 0.43 ( P 1-Cl 2), ( P 1-Cl 3), P 1- F 5, P 1- F 5, Cl 2, Cl 3, ( F 5), ( F 5) 24 0.43 ( P 1-Cl 2), ( P 1-Cl 4), P 1- F 5, P 1- F 5, Cl 2, Cl 4, ( F 5), ( F 5) 25 0.43 ( P 1-Cl 2), ( P 1-Cl 3), P 1- F 5, P 1- F 6, Cl 2, Cl 3, ( F 5), ( F 6) 26 0.43 ( P 1-Cl 2), ( P 1-Cl 4), P 1- F 5, P 1- F 6, Cl 2, Cl 4, ( F 5), ( F 6) 27 0.43 ( P 1-Cl 2), ( P 1-Cl 3), P 1, Cl 3 28 0.43 ( P 1-Cl 2), ( P 1-Cl 3), P 1- F 5, ( P 1- F 6), P 1, Cl 3, ( F 5), F 6 29 0.43 ( P 1-Cl 2), ( P 1-Cl 4), P 1, Cl 4 30 0.43 ( P 1-Cl 2), ( P 1-Cl 4), P 1- F 5, ( P 1- F 6), P 1, Cl 4, ( F 5), F 6 31 0.40 ( P 1-Cl 3), ( P 1-Cl 4), P 1- F 5, P 1- F 5, Cl 3, Cl 4, ( F 5), ( F 5) 32 0.40 ( P 1-Cl 3), ( P 1-Cl 4), P 1- F 5, P 1- F 6, Cl 3, Cl 4, ( F 5), ( F 6) 33 0.39 ( P 1-Cl 3), ( P 1-Cl 4), P 1, Cl 3 34 0.39 ( P 1-Cl 3), ( P 1-Cl 4), P 1- F 5, ( P 1- F 6), P 1, Cl 3, ( F 5), F 6 35 0.39 ( P 1-Cl 3), ( P 1-Cl 4), P 1, Cl 4 36 0.39 ( P 1-Cl 3), ( P 1-Cl 4), P 1- F 5, ( P 1- F 6), P 1, Cl 4, ( F 5), F 6 37 0.37 P 1-Cl 2, ( P 1-Cl 3), ( P 1-Cl 4), P 1- F 5, (Cl 2), Cl 3, Cl 4, ( F 5) 38 0.36 ( P 1-Cl 2), P 1-Cl 3, Cl 2, (Cl 3) 39 0.36 ( P 1-Cl 2), P 1-Cl 3, P 1- F 5, ( P 1- F 6), Cl 2, (Cl 3), ( F 5), F 6 40 0.36 ( P 1-Cl 2), P 1-Cl 4, Cl 2, (Cl 4) 41 0.36 ( P 1-Cl 2), P 1-Cl 4, P 1- F 5, ( P 1- F 6), Cl 2, (Cl 4), ( F 5), F 6 42 0.32 ( P 1-Cl 3), ( P 1- F 6), P 1, F 6 43 0.32 ( P 1-Cl 4), ( P 1- F 6), P 1, F 6 44 0.24 ( P 1-Cl 2), ( P 1-Cl 3), ( P 1-Cl 4), P 1- F 5, P 1, Cl 2, Cl 4, ( F 5) 45 0.24 ( P 1-Cl 2), ( P 1-Cl 3), ( P 1-Cl 4), P 1- F 5, P 1, Cl 2, Cl 3, ( F 5) 46 0.24 ( P 1-Cl 3), P 1-Cl 4, Cl 3, (Cl 4) 47 0.24 ( P 1-Cl 3), P 1-Cl 4, P 1- F 5, ( P 1- F 6), Cl 3, (Cl 4), ( F 5), F 6 48 0.24 P 1-Cl 3, ( P 1-Cl 4), (Cl 3), Cl 4 49 0.24 P 1-Cl 3, ( P 1-Cl 4), P 1- F 5, ( P 1- F 6), (Cl 3), Cl 4, ( F 5), F 6 50 0.19 ( P 1-Cl 3), ( P 1- F 6), P 1, Cl 3, ( F 5), F 6 51 0.19 ( P 1-Cl 3), ( P 1- F 6), P 1, Cl 3 52 0.19 ( P 1-Cl 4), ( P 1- F 6), P 1, Cl 4, ( F 5), F 6 53 0.19 ( P 1-Cl 4), ( P 1- F 6), P 1, Cl 4 54 0.12 ( P 1-Cl 2), ( P 1-Cl 3), P 1, Cl 2, Cl 3, ( F 5) 55 0.12 ( P 1-Cl 2), ( P 1-Cl 4), P 1, Cl 2, Cl 4, ( F 5) 56 0.12 ( P 1-Cl 2), ( P 1-Cl 3), P 1- F 5, ( P 1- F 6), P 1, Cl 2, Cl 3, ( F 5) 57 0.12 ( P 1-Cl 2), ( P 1-Cl 4), P 1- F 5, ( P 1- F 6), P 1, Cl 2, Cl 4, ( F 5) 58-62 0.33 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 ---- ------ ------ ------ ------ ------ ------ 1. P t 0.0767 0.8249 0.7692 0.7692 0.7417 0.7417 c --- 0.5217 0.4516 0.4516 0.2302 0.2302 i --- 0.3031 0.3176 0.3176 0.5116 0.5116 2. Cl t 0.8249 3.1576 0.0000 0.0000 0.0000 0.0000 c 0.5217 --- 0.0000 0.0000 0.0000 0.0000 i 0.3031 --- 0.0000 0.0000 0.0000 0.0000 3. Cl t 0.7692 0.0000 3.2081 0.0000 0.0000 0.0000 c 0.4516 0.0000 --- 0.0000 0.0000 0.0000 i 0.3176 0.0000 --- 0.0000 0.0000 0.0000 4. Cl t 0.7692 0.0000 0.0000 3.2081 0.0000 0.0000 c 0.4516 0.0000 0.0000 --- 0.0000 0.0000 i 0.3176 0.0000 0.0000 --- 0.0000 0.0000 5. F t 0.7417 0.0000 0.0000 0.0000 3.2515 0.0000 c 0.2302 0.0000 0.0000 0.0000 --- 0.0000 i 0.5116 0.0000 0.0000 0.0000 --- 0.0000 6. F t 0.7417 0.0000 0.0000 0.0000 0.0000 3.2515 c 0.2302 0.0000 0.0000 0.0000 0.0000 --- i 0.5116 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. P 3.8467 1.8852 1.9615 2. Cl 0.8249 0.5217 0.3031 3. Cl 0.7692 0.4516 0.3176 4. Cl 0.7692 0.4516 0.3176 5. F 0.7417 0.2302 0.5116 6. F 0.7417 0.2302 0.5116 $NRTSTR STR ! Wgt = 16.96% 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 = 16.96% 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 = 15.01% 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 = 15.01% 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 = 11.92% 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 $END Maximum scratch memory used by NBO was 1821514 words (13.90 MB) Maximum scratch memory used by G09NBO was 65384 words (0.50 MB) Read Unf file /scratch/webmo-13362/402311/Gau-27410.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title PCl3F2 (eq,eq) NAtoms= 6 NBasis= 106 NBsUse= 106 ICharg= 0 Multip= 1 NE= 84 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= -1921.68129997 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-5\SP\RB3LYP\6-31G(d)\Cl3F2P1\ZDANOVSKAIA\29-Aug-201 9\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivit y\\PCl3F2 (eq,eq)\\0,1\P\Cl,1,2.051647\Cl,1,2.121295134,2,92.77812913\ Cl,1,2.121295134,2,92.77812913,3,180.,0\F,1,1.586266383,2,119.6873834, 3,-90.,0\F,1,1.586266383,2,119.6873834,3,90.,0\\Version=EM64L-G09RevD. 01\State=1-A1\HF=-1921.6813\RMSD=4.854e-09\Dipole=0.,0.,0.2681378\Quad rupole=-2.4899781,0.5585483,1.9314298,0.,0.,0.\PG=C02V [C2(P1Cl1),SGV( Cl2),SGV'(F2)]\\@ MISERY NO LONGER LOVES COMPANY. NOWADAYS IT INSISTS ON IT. -- BAKER'S LAW Job cpu time: 0 days 0 hours 1 minutes 9.4 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Aug 29 08:53:37 2019.