Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/402319/Gau-29121.inp" -scrdir="/scratch/webmo-13362/402319/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 29122. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 29-Aug-2019 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; ---------- PClF4 (eq) ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 P F 1 B1 F 1 B2 2 A1 F 1 B3 2 A2 3 D1 0 Cl 1 B4 2 A3 3 D2 0 F 1 B5 2 A4 3 D3 0 Variables: B1 1.5754 B2 1.60327 B3 1.60327 B4 2.03541 B5 1.5754 A1 89.80308 A2 89.80308 A3 121.33775 A4 117.3245 D1 179.3532 D2 -90.3234 D3 89.6766 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 1.575404 3 9 0 1.603256 0.000000 0.005510 4 9 0 -1.603153 -0.018098 0.005510 5 17 0 -0.009813 1.738450 -1.058581 6 9 0 0.007900 -1.399599 -0.723157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 F 1.575404 0.000000 3 F 1.603265 2.243879 0.000000 4 F 1.603265 2.243879 3.206460 0.000000 5 Cl 2.035411 3.155975 2.599324 2.599324 0.000000 6 F 1.575404 2.691156 2.243879 2.243879 3.155975 6 6 F 0.000000 Stoichiometry ClF4P Framework group C2V[C2(PCl),SGV(F2),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 -0.289164 2 9 0 0.000000 -1.345578 -1.108503 3 9 0 1.603230 0.000000 -0.299759 4 9 0 -1.603230 0.000000 -0.299759 5 17 0 0.000000 0.000000 1.746247 6 9 0 0.000000 1.345578 -1.108503 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0360165 2.2155107 1.9666223 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1941330000D+05 0.1851598923D-02 0.2909420000D+04 0.1420619174D-01 0.6613640000D+03 0.6999945928D-01 0.1857590000D+03 0.2400788603D+00 0.5919430000D+02 0.4847617180D+00 0.2003100000D+02 0.3351998050D+00 SP 6 1.00 0.000000000000 0.3394780000D+03 -0.2782170105D-02 0.4564616191D-02 0.8101010000D+02 -0.3604990135D-01 0.3369357188D-01 0.2587800000D+02 -0.1166310044D+00 0.1397548834D+00 0.9452210000D+01 0.9683280364D-01 0.3393617168D+00 0.3665660000D+01 0.6144180231D+00 0.4509206237D+00 0.1467460000D+01 0.4037980152D+00 0.2385858009D+00 SP 3 1.00 0.000000000000 0.2156230000D+01 -0.2529241139D+00 -0.1776531273D-01 0.7489970000D+00 0.3285184468D-01 0.2740581964D+00 0.2831450000D+00 0.1081254762D+01 0.7854215630D+00 SP 1 1.00 0.000000000000 0.9983170000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.5500000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.7001713090D+04 0.1819616901D-02 0.1051366090D+04 0.1391607961D-01 0.2392856900D+03 0.6840532453D-01 0.6739744530D+02 0.2331857601D+00 0.2151995730D+02 0.4712674392D+00 0.7403101300D+01 0.3566185462D+00 SP 3 1.00 0.000000000000 0.2084795280D+02 -0.1085069751D+00 0.7162872424D-01 0.4808308340D+01 -0.1464516581D+00 0.3459121027D+00 0.1344069860D+01 0.1128688581D+01 0.7224699564D+00 SP 1 1.00 0.000000000000 0.3581513930D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.7001713090D+04 0.1819616901D-02 0.1051366090D+04 0.1391607961D-01 0.2392856900D+03 0.6840532453D-01 0.6739744530D+02 0.2331857601D+00 0.2151995730D+02 0.4712674392D+00 0.7403101300D+01 0.3566185462D+00 SP 3 1.00 0.000000000000 0.2084795280D+02 -0.1085069751D+00 0.7162872424D-01 0.4808308340D+01 -0.1464516581D+00 0.3459121027D+00 0.1344069860D+01 0.1128688581D+01 0.7224699564D+00 SP 1 1.00 0.000000000000 0.3581513930D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.7001713090D+04 0.1819616901D-02 0.1051366090D+04 0.1391607961D-01 0.2392856900D+03 0.6840532453D-01 0.6739744530D+02 0.2331857601D+00 0.2151995730D+02 0.4712674392D+00 0.7403101300D+01 0.3566185462D+00 SP 3 1.00 0.000000000000 0.2084795280D+02 -0.1085069751D+00 0.7162872424D-01 0.4808308340D+01 -0.1464516581D+00 0.3459121027D+00 0.1344069860D+01 0.1128688581D+01 0.7224699564D+00 SP 1 1.00 0.000000000000 0.3581513930D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 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 0.7001713090D+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 42 symmetry adapted cartesian basis functions of A1 symmetry. There are 10 symmetry adapted cartesian basis functions of A2 symmetry. There are 23 symmetry adapted cartesian basis functions of B1 symmetry. There are 23 symmetry adapted cartesian basis functions of B2 symmetry. There are 42 symmetry adapted basis functions of A1 symmetry. There are 10 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 23 symmetry adapted basis functions of B2 symmetry. 98 basis functions, 216 primitive gaussians, 98 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 465.4153576914 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 98 RedAO= T EigKep= 4.70D-03 NBF= 42 10 23 23 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 42 10 23 23 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) (A1) (B2) (B1) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (B1) Virtual (A1) (B2) (A1) (B1) (A1) (A1) (B2) (B1) (A1) (B1) (B2) (B1) (A1) (A2) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A2) (B1) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (B1) (A2) (A1) (B1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=14853634. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1201.01481489 A.U. after 14 cycles NFock= 14 Conv=0.15D-08 -V/T= 2.0046 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) (A1) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (A1) (A1) (B2) (B1) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (B1) Virtual (A1) (B2) (A1) (B1) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (B1) (A1) (A2) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (B2) (A2) (B1) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (B1) (A2) (A1) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.58863 -77.37991 -24.76605 -24.76604 -24.72728 Alpha occ. eigenvalues -- -24.72728 -9.50845 -7.27186 -7.26314 -7.26143 Alpha occ. eigenvalues -- -6.81204 -4.97753 -4.97663 -4.97503 -1.30934 Alpha occ. eigenvalues -- -1.26119 -1.23022 -1.20919 -0.89219 -0.70033 Alpha occ. eigenvalues -- -0.59930 -0.58731 -0.57435 -0.52521 -0.50087 Alpha occ. eigenvalues -- -0.49962 -0.48769 -0.46647 -0.44265 -0.43740 Alpha occ. eigenvalues -- -0.41673 -0.41550 -0.37681 -0.35275 Alpha virt. eigenvalues -- -0.05443 0.03138 0.06592 0.16481 0.21628 Alpha virt. eigenvalues -- 0.25442 0.29480 0.33402 0.36691 0.45200 Alpha virt. eigenvalues -- 0.45545 0.50296 0.53319 0.54059 0.65147 Alpha virt. eigenvalues -- 0.71444 0.81068 0.82344 0.88056 0.90551 Alpha virt. eigenvalues -- 0.91249 1.07236 1.10058 1.13080 1.13793 Alpha virt. eigenvalues -- 1.14348 1.16689 1.18032 1.27738 1.28790 Alpha virt. eigenvalues -- 1.33782 1.38103 1.42656 1.44461 1.48322 Alpha virt. eigenvalues -- 1.52469 1.71743 1.71955 1.72879 1.74580 Alpha virt. eigenvalues -- 1.77078 1.79287 1.79843 1.82747 1.83183 Alpha virt. eigenvalues -- 1.86895 1.89754 1.96280 1.99410 2.01613 Alpha virt. eigenvalues -- 2.03149 2.09203 2.11494 2.17143 2.61616 Alpha virt. eigenvalues -- 2.61817 2.88853 2.94353 3.61971 3.88605 Alpha virt. eigenvalues -- 4.12070 4.22272 4.64745 4.66447 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (B2)--O (A1)--O (B1)--O Eigenvalues -- -101.58863 -77.37991 -24.76605 -24.76604 -24.72728 1 1 P 1S 0.00000 0.99627 0.00000 0.00002 0.00000 2 2S -0.00001 0.01421 0.00000 -0.00002 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.00016 4 2PY 0.00000 0.00000 0.00021 0.00000 0.00000 5 2PZ -0.00001 -0.00002 0.00000 0.00009 0.00000 6 3S 0.00010 -0.02675 0.00000 0.00024 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00053 8 3PY 0.00000 0.00000 -0.00111 0.00000 0.00000 9 3PZ 0.00009 0.00004 0.00000 -0.00039 0.00000 10 4S -0.00025 0.00256 0.00000 -0.00265 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 -0.00194 12 4PY 0.00000 0.00000 0.00123 0.00000 0.00000 13 4PZ -0.00011 0.00018 0.00000 0.00051 0.00000 14 5XX -0.00007 0.00949 0.00000 -0.00003 0.00000 15 5YY -0.00002 0.00950 0.00000 0.00072 0.00000 16 5ZZ 0.00005 0.00948 0.00000 0.00023 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 -0.00005 19 5YZ 0.00000 0.00000 0.00070 0.00000 0.00000 20 2 F 1S 0.00000 -0.00002 0.70210 0.70207 0.00000 21 2S 0.00002 -0.00015 0.01370 0.01347 0.00000 22 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 23 2PY 0.00000 -0.00011 0.00044 0.00041 0.00000 24 2PZ 0.00001 -0.00005 0.00024 0.00028 0.00000 25 3S -0.00004 0.00084 0.01134 0.01217 0.00000 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00002 27 3PY -0.00001 0.00029 -0.00047 -0.00008 0.00000 28 3PZ -0.00001 0.00011 -0.00016 -0.00016 0.00000 29 4XX 0.00002 -0.00006 -0.00586 -0.00597 0.00000 30 4YY 0.00002 -0.00025 -0.00615 -0.00615 0.00000 31 4ZZ 0.00001 -0.00013 -0.00593 -0.00607 0.00000 32 4XY 0.00000 0.00000 0.00000 0.00000 -0.00014 33 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00008 34 4YZ -0.00001 -0.00017 -0.00020 -0.00014 0.00000 35 3 F 1S -0.00001 0.00001 0.00000 -0.00002 0.70202 36 2S -0.00005 0.00002 0.00000 -0.00030 0.01318 37 2PX 0.00001 0.00008 0.00000 0.00000 -0.00045 38 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 2PZ -0.00001 0.00000 0.00000 0.00000 0.00001 40 3S 0.00017 0.00032 0.00000 0.00130 0.01309 41 3PX -0.00004 -0.00024 0.00000 -0.00005 0.00006 42 3PY 0.00000 0.00000 0.00006 0.00000 0.00000 43 3PZ -0.00001 -0.00003 0.00000 0.00003 -0.00002 44 4XX -0.00003 -0.00022 0.00000 -0.00030 -0.00636 45 4YY -0.00006 0.00008 0.00000 -0.00032 -0.00621 46 4ZZ -0.00005 0.00009 0.00000 -0.00025 -0.00622 47 4XY 0.00000 0.00000 -0.00016 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 -0.00008 0.00000 49 4YZ 0.00000 0.00000 -0.00008 0.00000 0.00000 50 4 F 1S -0.00001 0.00001 0.00000 -0.00002 -0.70202 51 2S -0.00005 0.00002 0.00000 -0.00030 -0.01318 52 2PX -0.00001 -0.00008 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0.00000 0.00000 89 3S 0.00000 0.00000 0.00000 0.00000 0.00001 90 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 91 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 92 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 3PX 1.12224 72 3PY 0.00000 1.04346 73 3PZ 0.00000 0.00000 0.74683 74 4S 0.00000 0.00000 0.00000 0.28558 75 4PX 0.34785 0.00000 0.00000 0.00000 0.28068 76 4PY 0.00000 0.33202 0.00000 0.00000 0.00000 77 4PZ 0.00000 0.00000 0.17763 0.00000 0.00000 78 5XX 0.00000 0.00000 0.00000 -0.00456 0.00000 79 5YY 0.00000 0.00000 0.00000 -0.00381 0.00000 80 5ZZ 0.00000 0.00000 0.00000 -0.00121 0.00000 81 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 6 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 0.00005 0.00000 86 2PX 0.00000 0.00000 0.00000 0.00000 -0.00006 87 2PY 0.00000 0.00000 0.00000 0.00014 0.00000 88 2PZ 0.00000 0.00000 -0.00001 -0.00053 0.00000 89 3S 0.00000 -0.00013 -0.00008 -0.00020 0.00000 90 3PX -0.00001 0.00000 0.00000 0.00000 -0.00048 91 3PY 0.00000 -0.00001 -0.00003 0.00091 0.00000 92 3PZ 0.00000 -0.00025 -0.00049 -0.00333 0.00000 93 4XX 0.00000 0.00000 0.00000 0.00002 0.00000 94 4YY 0.00000 0.00000 0.00000 0.00009 0.00000 95 4ZZ 0.00000 0.00001 0.00000 -0.00006 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 -0.00001 97 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 98 4YZ 0.00000 0.00000 0.00000 -0.00002 0.00000 76 77 78 79 80 76 4PY 0.27309 77 4PZ 0.00000 0.12311 78 5XX 0.00000 0.00000 0.00188 79 5YY 0.00000 0.00000 0.00049 0.00150 80 5ZZ 0.00000 0.00000 -0.00066 -0.00044 0.00827 81 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 6 F 1S 0.00001 0.00000 0.00000 0.00000 0.00000 85 2S 0.00002 0.00006 0.00000 0.00000 0.00000 86 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 87 2PY 0.00001 0.00023 0.00000 0.00000 0.00000 88 2PZ -0.00025 -0.00127 0.00000 0.00000 0.00000 89 3S -0.00174 -0.00123 0.00000 0.00000 0.00000 90 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 91 3PY 0.00002 0.00122 0.00000 0.00000 0.00000 92 3PZ -0.00175 -0.00625 0.00000 0.00001 -0.00001 93 4XX 0.00007 0.00007 0.00000 0.00000 0.00000 94 4YY 0.00012 0.00019 0.00000 0.00000 0.00000 95 4ZZ 0.00019 0.00001 0.00000 0.00000 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 -0.00006 0.00000 0.00000 0.00000 81 82 83 84 85 81 5XY 0.00004 82 5XZ 0.00000 0.00188 83 5YZ 0.00000 0.00000 0.00191 84 6 F 1S 0.00000 0.00000 0.00000 2.08425 85 2S 0.00000 0.00000 0.00000 -0.05239 0.57070 86 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 87 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 3S 0.00000 0.00000 -0.00001 -0.03701 0.41804 90 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 91 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 92 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XX 0.00000 0.00000 0.00000 -0.00047 0.00409 94 4YY 0.00000 0.00000 0.00000 -0.00062 0.01040 95 4ZZ 0.00000 0.00000 0.00000 -0.00054 0.00729 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 2PX 0.88457 87 2PY 0.00000 0.73338 88 2PZ 0.00000 0.00000 0.79154 89 3S 0.00000 0.00000 0.00000 0.60470 90 3PX 0.30033 0.00000 0.00000 0.00000 0.40985 91 3PY 0.00000 0.22715 0.00000 0.00000 0.00000 92 3PZ 0.00000 0.00000 0.26001 0.00000 0.00000 93 4XX 0.00000 0.00000 0.00000 0.00206 0.00000 94 4YY 0.00000 0.00000 0.00000 0.00793 0.00000 95 4ZZ 0.00000 0.00000 0.00000 0.00470 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 3PY 0.28523 92 3PZ 0.00000 0.34454 93 4XX 0.00000 0.00000 0.00104 94 4YY 0.00000 0.00000 0.00029 0.00470 95 4ZZ 0.00000 0.00000 0.00034 0.00035 0.00298 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 96 4XY 0.00133 97 4XZ 0.00000 0.00053 98 4YZ 0.00000 0.00000 0.00140 Gross orbital populations: 1 1 1 P 1S 1.99855 2 2S 1.98891 3 2PX 1.98942 4 2PY 1.98913 5 2PZ 1.98943 6 3S 1.10428 7 3PX 0.58280 8 3PY 0.56169 9 3PZ 0.65553 10 4S -0.00547 11 4PX 0.07463 12 4PY 0.13278 13 4PZ 0.12744 14 5XX 0.12404 15 5YY 0.04627 16 5ZZ 0.07257 17 5XY 0.08016 18 5XZ 0.07447 19 5YZ 0.10563 20 2 F 1S 1.99304 21 2S 0.96504 22 2PX 1.19574 23 2PY 1.02568 24 2PZ 1.08904 25 3S 0.91201 26 3PX 0.73080 27 3PY 0.60040 28 3PZ 0.67013 29 4XX 0.01165 30 4YY 0.03678 31 4ZZ 0.02247 32 4XY 0.00264 33 4XZ 0.00111 34 4YZ 0.00530 35 3 F 1S 1.99304 36 2S 0.95911 37 2PX 0.97932 38 2PY 1.16508 39 2PZ 1.16987 40 3S 0.92236 41 3PX 0.56462 42 3PY 0.74633 43 3PZ 0.74875 44 4XX 0.04311 45 4YY 0.01221 46 4ZZ 0.01227 47 4XY 0.00336 48 4XZ 0.00354 49 4YZ 0.00040 50 4 F 1S 1.99304 51 2S 0.95911 52 2PX 0.97932 53 2PY 1.16508 54 2PZ 1.16987 55 3S 0.92236 56 3PX 0.56462 57 3PY 0.74633 58 3PZ 0.74875 59 4XX 0.04311 60 4YY 0.01221 61 4ZZ 0.01227 62 4XY 0.00336 63 4XZ 0.00354 64 4YZ 0.00040 65 5 Cl 1S 1.99865 66 2S 1.98833 67 2PX 1.99265 68 2PY 1.99202 69 2PZ 1.98867 70 3S 1.47400 71 3PX 1.35544 72 3PY 1.28651 73 3PZ 0.99005 74 4S 0.54313 75 4PX 0.61489 76 4PY 0.61239 77 4PZ 0.31847 78 5XX -0.02346 79 5YY -0.01915 80 5ZZ 0.01785 81 5XY 0.00007 82 5XZ 0.00361 83 5YZ 0.00327 84 6 F 1S 1.99304 85 2S 0.96504 86 2PX 1.19574 87 2PY 1.02568 88 2PZ 1.08904 89 3S 0.91201 90 3PX 0.73080 91 3PY 0.60040 92 3PZ 0.67013 93 4XX 0.01165 94 4YY 0.03678 95 4ZZ 0.02247 96 4XY 0.00264 97 4XZ 0.00111 98 4YZ 0.00530 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 12.225046 0.325763 0.285023 0.285023 0.245629 0.325763 2 F 0.325763 9.024612 -0.034168 -0.034168 -0.014811 -0.005399 3 F 0.285023 -0.034168 9.149771 -0.000133 -0.042978 -0.034168 4 F 0.285023 -0.034168 -0.000133 9.149771 -0.042978 -0.034168 5 Cl 0.245629 -0.014811 -0.042978 -0.042978 17.007347 -0.014811 6 F 0.325763 -0.005399 -0.034168 -0.034168 -0.014811 9.024612 Mulliken charges: 1 1 P 1.307753 2 F -0.261830 3 F -0.323348 4 F -0.323348 5 Cl -0.137398 6 F -0.261830 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 1.307753 2 F -0.261830 3 F -0.323348 4 F -0.323348 5 Cl -0.137398 6 F -0.261830 Electronic spatial extent (au): = 655.8634 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3435 Tot= 0.3435 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.2331 YY= -44.1340 ZZ= -43.0010 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4437 YY= 0.6553 ZZ= 1.7884 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -11.7438 XYY= 0.0000 XXY= 0.0000 XXZ= -4.5034 XZZ= 0.0000 YZZ= 0.0000 YYZ= -3.1342 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -190.6135 YYYY= -139.4528 ZZZZ= -323.1498 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.4391 XXZZ= -88.8377 YYZZ= -82.5338 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.654153576914D+02 E-N=-3.785981911672D+03 KE= 1.195534825104D+03 Symmetry A1 KE= 8.307795513978D+02 Symmetry A2 KE= 1.273606192855D+01 Symmetry B1 KE= 1.760030772301D+02 Symmetry B2 KE= 1.760161345470D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -101.588628 136.906655 2 (A1)--O -77.379911 106.048250 3 (B2)--O -24.766048 37.079952 4 (A1)--O -24.766042 37.079238 5 (B1)--O -24.727275 37.077094 6 (A1)--O -24.727275 37.082255 7 (A1)--O -9.508455 21.543714 8 (A1)--O -7.271862 20.533835 9 (B2)--O -7.263138 20.551002 10 (B1)--O -7.261435 20.552194 11 (A1)--O -6.812040 15.713950 12 (B2)--O -4.977534 14.723754 13 (A1)--O -4.976633 14.728054 14 (B1)--O -4.975029 14.722638 15 (A1)--O -1.309338 3.397193 16 (B2)--O -1.261190 3.811082 17 (B1)--O -1.230219 3.737977 18 (A1)--O -1.209187 3.982919 19 (A1)--O -0.892194 3.012853 20 (A1)--O -0.700326 3.299228 21 (B2)--O -0.599303 3.060612 22 (B1)--O -0.587305 3.028507 23 (A1)--O -0.574352 2.677577 24 (A2)--O -0.525209 2.821070 25 (A1)--O -0.500872 3.132110 26 (B1)--O -0.499625 2.854473 27 (B2)--O -0.487687 3.092700 28 (A1)--O -0.466467 3.092855 29 (B2)--O -0.442645 3.256688 30 (B1)--O -0.437401 3.319981 31 (A1)--O -0.416731 3.159089 32 (A2)--O -0.415503 3.546961 33 (B2)--O -0.376812 2.432277 34 (B1)--O -0.352748 2.708676 35 (A1)--V -0.054427 3.855197 36 (B2)--V 0.031379 2.737762 37 (A1)--V 0.065919 3.232815 38 (B1)--V 0.164807 2.665920 39 (A1)--V 0.216279 1.663491 40 (A1)--V 0.254417 2.175826 41 (B2)--V 0.294797 2.206514 42 (B1)--V 0.334023 3.253469 43 (A1)--V 0.366913 2.404422 44 (B2)--V 0.452003 2.632240 45 (B1)--V 0.455453 2.794736 46 (B1)--V 0.502963 2.521420 47 (A1)--V 0.533186 2.134500 48 (A2)--V 0.540589 2.749954 49 (A1)--V 0.651470 3.210396 50 (B2)--V 0.714444 3.027839 51 (A1)--V 0.810682 2.636296 52 (A2)--V 0.823443 2.628263 53 (B1)--V 0.880563 2.688684 54 (A1)--V 0.905507 2.919997 55 (B2)--V 0.912492 2.996424 56 (A2)--V 1.072361 4.072095 57 (A1)--V 1.100576 3.705666 58 (B2)--V 1.130797 4.251347 59 (B1)--V 1.137928 4.135695 60 (A1)--V 1.143480 3.780077 61 (B2)--V 1.166886 4.248896 62 (A1)--V 1.180325 3.933435 63 (B1)--V 1.277376 4.319584 64 (A1)--V 1.287903 4.383040 65 (A2)--V 1.337820 4.387154 66 (B2)--V 1.381030 4.404526 67 (A1)--V 1.426563 3.516841 68 (B1)--V 1.444606 4.120627 69 (A1)--V 1.483217 3.903114 70 (B2)--V 1.524689 3.013555 71 (B1)--V 1.717431 2.831166 72 (A2)--V 1.719546 2.771605 73 (A1)--V 1.728794 3.182932 74 (B2)--V 1.745801 3.011084 75 (B2)--V 1.770778 2.939155 76 (A2)--V 1.792874 2.844337 77 (B1)--V 1.798429 3.232258 78 (A1)--V 1.827468 2.951481 79 (B1)--V 1.831831 2.916268 80 (B2)--V 1.868945 3.160809 81 (A1)--V 1.897536 3.515803 82 (A1)--V 1.962803 3.357478 83 (B2)--V 1.994104 3.489643 84 (B1)--V 2.016131 3.840848 85 (A2)--V 2.031492 3.506347 86 (B1)--V 2.092031 3.444420 87 (A2)--V 2.114939 3.409145 88 (A1)--V 2.171427 3.735561 89 (A1)--V 2.616157 6.463340 90 (B1)--V 2.618168 5.842888 91 (B2)--V 2.888533 5.728631 92 (A1)--V 2.943532 6.178845 93 (A1)--V 3.619715 9.376746 94 (A1)--V 3.886046 10.970766 95 (B2)--V 4.120703 11.813235 96 (A1)--V 4.222716 14.733857 97 (A1)--V 4.647450 13.175062 98 (B1)--V 4.664469 13.223734 Total kinetic energy from orbitals= 1.195534825104D+03 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/402319/Gau-29122.EIn" output file "/scratch/webmo-13362/402319/Gau-29122.EOu" message file "/scratch/webmo-13362/402319/Gau-29122.EMs" fchk file "/scratch/webmo-13362/402319/Gau-29122.EFC" mat. el file "/scratch/webmo-13362/402319/Gau-29122.EUF" Writing Wrt12E file "/scratch/webmo-13362/402319/Gau-29122.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 4851 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2017 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: PClF4 (eq) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 P 1 s Cor( 1s) 2.00000 -73.83893 2 P 1 s Cor( 2s) 1.99999 -10.35288 3 P 1 s Val( 3s) 0.86616 -0.40235 4 P 1 s Ryd( 4s) 0.00197 0.61283 5 P 1 s Ryd( 5s) 0.00020 3.09151 6 P 1 px Cor( 2p) 1.99998 -4.97498 7 P 1 px Val( 3p) 0.45014 -0.01707 8 P 1 px Ryd( 4p) 0.01192 0.33872 9 P 1 py Cor( 2p) 1.99998 -4.97749 10 P 1 py Val( 3p) 0.46556 -0.09532 11 P 1 py Ryd( 4p) 0.01174 0.31427 12 P 1 pz Cor( 2p) 1.99999 -4.97660 13 P 1 pz Val( 3p) 0.60177 -0.14611 14 P 1 pz Ryd( 4p) 0.01489 0.28686 15 P 1 dxy Ryd( 3d) 0.02025 0.69126 16 P 1 dxz Ryd( 3d) 0.02031 0.65375 17 P 1 dyz Ryd( 3d) 0.01918 0.84928 18 P 1 dx2y2 Ryd( 3d) 0.02458 1.02190 19 P 1 dz2 Ryd( 3d) 0.03315 0.77001 20 F 2 s Cor( 1s) 2.00000 -24.76596 21 F 2 s Val( 2s) 1.90661 -1.15078 22 F 2 s Ryd( 3s) 0.00095 1.87306 23 F 2 s Ryd( 4s) 0.00006 3.96026 24 F 2 px Val( 2p) 1.96292 -0.46953 25 F 2 px Ryd( 3p) 0.00045 1.30763 26 F 2 py Val( 2p) 1.78951 -0.49767 27 F 2 py Ryd( 3p) 0.00019 1.58300 28 F 2 pz Val( 2p) 1.86328 -0.48131 29 F 2 pz Ryd( 3p) 0.00015 1.41674 30 F 2 dxy Ryd( 3d) 0.00188 1.86366 31 F 2 dxz Ryd( 3d) 0.00073 1.80505 32 F 2 dyz Ryd( 3d) 0.00349 2.11391 33 F 2 dx2y2 Ryd( 3d) 0.00281 2.01910 34 F 2 dz2 Ryd( 3d) 0.00173 1.85570 35 F 3 s Cor( 1s) 2.00000 -24.72720 36 F 3 s Val( 2s) 1.91338 -1.11838 37 F 3 s Ryd( 3s) 0.00075 1.79010 38 F 3 s Ryd( 4s) 0.00015 3.88267 39 F 3 px Val( 2p) 1.74149 -0.47102 40 F 3 px Ryd( 3p) 0.00024 1.79501 41 F 3 py Val( 2p) 1.94572 -0.43922 42 F 3 py Ryd( 3p) 0.00033 1.28133 43 F 3 pz Val( 2p) 1.95479 -0.44047 44 F 3 pz Ryd( 3p) 0.00030 1.28835 45 F 3 dxy Ryd( 3d) 0.00236 1.91045 46 F 3 dxz Ryd( 3d) 0.00241 1.90391 47 F 3 dyz Ryd( 3d) 0.00006 1.81823 48 F 3 dx2y2 Ryd( 3d) 0.00343 2.19617 49 F 3 dz2 Ryd( 3d) 0.00115 1.94450 50 F 4 s Cor( 1s) 2.00000 -24.72720 51 F 4 s Val( 2s) 1.91338 -1.11838 52 F 4 s Ryd( 3s) 0.00075 1.79010 53 F 4 s Ryd( 4s) 0.00015 3.88267 54 F 4 px Val( 2p) 1.74149 -0.47102 55 F 4 px Ryd( 3p) 0.00024 1.79501 56 F 4 py Val( 2p) 1.94572 -0.43922 57 F 4 py Ryd( 3p) 0.00033 1.28133 58 F 4 pz Val( 2p) 1.95479 -0.44047 59 F 4 pz Ryd( 3p) 0.00030 1.28835 60 F 4 dxy Ryd( 3d) 0.00236 1.91045 61 F 4 dxz Ryd( 3d) 0.00241 1.90391 62 F 4 dyz Ryd( 3d) 0.00006 1.81823 63 F 4 dx2y2 Ryd( 3d) 0.00343 2.19617 64 F 4 dz2 Ryd( 3d) 0.00115 1.94450 65 Cl 5 s Cor( 1s) 2.00000 -101.50931 66 Cl 5 s Cor( 2s) 1.99999 -9.58731 67 Cl 5 s Val( 3s) 1.91560 -0.80750 68 Cl 5 s Ryd( 4s) 0.00118 0.79498 69 Cl 5 s Ryd( 5s) 0.00002 4.18948 70 Cl 5 px Cor( 2p) 2.00000 -7.26141 71 Cl 5 px Val( 3p) 1.97217 -0.36207 72 Cl 5 px Ryd( 4p) 0.00061 0.48375 73 Cl 5 py Cor( 2p) 2.00000 -7.26312 74 Cl 5 py Val( 3p) 1.91776 -0.36501 75 Cl 5 py Ryd( 4p) 0.00027 0.48055 76 Cl 5 pz Cor( 2p) 1.99999 -7.27187 77 Cl 5 pz Val( 3p) 1.43534 -0.36452 78 Cl 5 pz Ryd( 4p) 0.00124 0.54389 79 Cl 5 dxy Ryd( 3d) 0.00003 0.82288 80 Cl 5 dxz Ryd( 3d) 0.00200 0.84820 81 Cl 5 dyz Ryd( 3d) 0.00223 0.84921 82 Cl 5 dx2y2 Ryd( 3d) 0.00014 0.82800 83 Cl 5 dz2 Ryd( 3d) 0.00705 0.98382 84 F 6 s Cor( 1s) 2.00000 -24.76596 85 F 6 s Val( 2s) 1.90661 -1.15078 86 F 6 s Ryd( 3s) 0.00095 1.87306 87 F 6 s Ryd( 4s) 0.00006 3.96026 88 F 6 px Val( 2p) 1.96292 -0.46953 89 F 6 px Ryd( 3p) 0.00045 1.30763 90 F 6 py Val( 2p) 1.78951 -0.49767 91 F 6 py Ryd( 3p) 0.00019 1.58300 92 F 6 pz Val( 2p) 1.86328 -0.48131 93 F 6 pz Ryd( 3p) 0.00015 1.41674 94 F 6 dxy Ryd( 3d) 0.00188 1.86366 95 F 6 dxz Ryd( 3d) 0.00073 1.80505 96 F 6 dyz Ryd( 3d) 0.00349 2.11391 97 F 6 dx2y2 Ryd( 3d) 0.00281 2.01910 98 F 6 dz2 Ryd( 3d) 0.00173 1.85570 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- P 1 2.45824 9.99995 2.38362 0.15819 12.54176 F 2 -0.53475 2.00000 7.52232 0.01244 9.53475 F 3 -0.56656 2.00000 7.55539 0.01117 9.56656 F 4 -0.56656 2.00000 7.55539 0.01117 9.56656 Cl 5 -0.25561 9.99997 7.24088 0.01476 17.25561 F 6 -0.53475 2.00000 7.52232 0.01244 9.53475 ==================================================================== * Total * 0.00000 27.99992 39.77991 0.22017 68.00000 Natural Population --------------------------------------------------------- Core 27.99992 ( 99.9997% of 28) Valence 39.77991 ( 99.4498% of 40) Natural Minimal Basis 67.77983 ( 99.6762% of 68) Natural Rydberg Basis 0.22017 ( 0.3238% of 68) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- P 1 [core]3s( 0.87)3p( 1.52)3d( 0.12)4p( 0.04) F 2 [core]2s( 1.91)2p( 5.62)3d( 0.01) F 3 [core]2s( 1.91)2p( 5.64)3d( 0.01) F 4 [core]2s( 1.91)2p( 5.64)3d( 0.01) Cl 5 [core]3s( 1.92)3p( 5.33)3d( 0.01) F 6 [core]2s( 1.91)2p( 5.62)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 67.08991 0.91009 14 5 0 15 0 5 2 2 1.75 67.08991 0.91009 14 5 0 15 0 5 3 2 1.67 66.72432 1.27568 14 3 0 17 0 4 4 2 1.66 66.07893 1.92107 14 1 0 19 0 4 5 2 1.90 67.08991 0.91009 14 5 0 15 0 5 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 27.99992 (100.000% of 28) Valence Lewis 39.08999 ( 97.725% of 40) ================== ============================= Total Lewis 67.08991 ( 98.662% of 68) ----------------------------------------------------- Valence non-Lewis 0.75038 ( 1.104% of 68) Rydberg non-Lewis 0.15971 ( 0.235% of 68) ================== ============================= Total non-Lewis 0.91009 ( 1.338% of 68) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) CR ( 1) P 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (1.99999) CR ( 2) P 1 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (1.99998) CR ( 3) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.99998) CR ( 4) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99999) CR ( 5) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (2.00000) CR ( 1) F 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (2.00000) CR ( 1) F 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (2.00000) CR ( 1) F 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 9. (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 10. (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 11. (2.00000) 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 12. (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 13. (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 14. (2.00000) CR ( 1) F 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.98941) LP ( 1) F 2 s( 74.80%)p 0.34( 25.18%)d 0.00( 0.01%) 0.0000 0.8649 -0.0004 -0.0012 0.0000 0.0000 -0.4349 0.0049 -0.2502 0.0030 0.0000 0.0000 -0.0093 0.0075 0.0018 16. (1.96537) LP ( 2) F 2 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 0.9994 0.0003 0.0000 0.0000 0.0000 0.0000 0.0301 0.0184 0.0000 0.0000 0.0000 17. (1.91558) LP ( 3) F 2 s( 0.03%)p99.99( 99.82%)d 5.12( 0.15%) 0.0000 0.0169 -0.0001 -0.0009 0.0000 0.0000 0.5232 0.0024 -0.8512 -0.0036 0.0000 0.0000 -0.0166 -0.0176 -0.0297 18. (1.98731) LP ( 1) F 3 s( 76.29%)p 0.31( 23.70%)d 0.00( 0.01%) 0.0000 0.8734 -0.0015 -0.0011 0.4819 -0.0052 0.0000 0.0000 0.0688 0.0001 0.0000 -0.0022 0.0000 -0.0094 0.0054 19. (1.95704) LP ( 2) F 3 s( 0.41%)p99.99( 99.47%)d 0.29( 0.12%) 0.0000 0.0639 -0.0004 0.0000 0.0268 0.0002 0.0000 0.0000 -0.9970 -0.0036 0.0000 0.0346 0.0000 0.0002 -0.0002 20. (1.94803) 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 0.9994 0.0014 0.0000 0.0000 -0.0344 0.0000 0.0019 0.0000 0.0000 21. (1.98731) LP ( 1) F 4 s( 76.29%)p 0.31( 23.70%)d 0.00( 0.01%) 0.0000 0.8734 -0.0015 -0.0011 -0.4819 0.0052 0.0000 0.0000 0.0688 0.0001 0.0000 0.0022 0.0000 -0.0094 0.0054 22. (1.95704) LP ( 2) F 4 s( 0.41%)p99.99( 99.47%)d 0.29( 0.12%) 0.0000 0.0639 -0.0004 0.0000 -0.0268 -0.0002 0.0000 0.0000 -0.9970 -0.0036 0.0000 -0.0346 0.0000 0.0002 -0.0002 23. (1.94803) LP ( 3) F 4 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 0.9994 0.0014 0.0000 0.0000 0.0344 0.0000 0.0019 0.0000 0.0000 24. (1.99220) LP ( 1)Cl 5 s( 87.84%)p 0.14( 12.16%)d 0.00( 0.00%) 0.0000 0.0000 0.9372 0.0009 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3486 -0.0056 0.0000 0.0000 0.0000 -0.0009 -0.0059 25. (1.97329) LP ( 2)Cl 5 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 0.0064 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0230 0.0000 0.0000 0.0000 26. (1.91994) LP ( 3)Cl 5 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 0.0000 0.0000 0.0000 0.9994 0.0115 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0317 0.0000 0.0000 27. (1.98941) LP ( 1) F 6 s( 74.80%)p 0.34( 25.18%)d 0.00( 0.01%) 0.0000 0.8649 -0.0004 -0.0012 0.0000 0.0000 0.4349 -0.0049 -0.2502 0.0030 0.0000 0.0000 0.0093 0.0075 0.0018 28. (1.96537) LP ( 2) F 6 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 0.9994 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0301 0.0184 0.0000 0.0000 0.0000 29. (1.91558) LP ( 3) F 6 s( 0.03%)p99.99( 99.82%)d 5.12( 0.15%) 0.0000 0.0169 -0.0001 -0.0009 0.0000 0.0000 -0.5232 -0.0024 -0.8512 -0.0036 0.0000 0.0000 0.0166 -0.0176 -0.0297 30. (1.95143) BD ( 1) P 1- F 2 ( 16.19%) 0.4024* P 1 s( 19.69%)p 3.35( 65.98%)d 0.73( 14.33%) 0.0000 0.0000 0.4436 0.0102 0.0056 0.0000 0.0000 0.0000 0.0000 -0.6982 -0.0469 0.0000 -0.4117 -0.0261 0.0000 0.0000 0.1016 -0.3398 0.1323 ( 83.81%) 0.9155* F 2 s( 25.14%)p 2.97( 74.57%)d 0.01( 0.29%) 0.0000 0.5014 -0.0023 0.0024 0.0000 0.0000 0.7312 -0.0030 0.4594 -0.0015 0.0000 0.0000 0.0407 -0.0351 -0.0033 31. (1.92230) BD ( 1) P 1- F 3 ( 13.98%) 0.3739* P 1 s( 18.50%)p 2.71( 50.09%)d 1.70( 31.41%) 0.0000 0.0000 0.4293 -0.0236 -0.0119 0.0000 0.7056 0.0461 0.0000 0.0000 0.0000 0.0000 -0.0262 -0.0174 0.0000 0.0073 0.0000 0.4803 -0.2886 ( 86.02%) 0.9275* F 3 s( 23.28%)p 3.28( 76.47%)d 0.01( 0.25%) 0.0000 0.4825 -0.0005 0.0024 -0.8744 0.0051 0.0000 0.0000 0.0074 0.0015 0.0000 -0.0015 0.0000 0.0437 -0.0247 32. (1.92230) BD ( 1) P 1- F 4 ( 13.98%) 0.3739* P 1 s( 18.50%)p 2.71( 50.09%)d 1.70( 31.41%) 0.0000 0.0000 0.4293 -0.0236 -0.0119 0.0000 -0.7056 -0.0461 0.0000 0.0000 0.0000 0.0000 -0.0262 -0.0174 0.0000 -0.0073 0.0000 0.4803 -0.2886 ( 86.02%) 0.9275* F 4 s( 23.28%)p 3.28( 76.47%)d 0.01( 0.25%) 0.0000 0.4825 -0.0005 0.0024 0.8744 -0.0051 0.0000 0.0000 0.0074 0.0015 0.0000 0.0015 0.0000 0.0437 -0.0247 33. (1.93157) BD ( 1) P 1-Cl 5 ( 31.71%) 0.5631* P 1 s( 23.85%)p 2.66( 63.34%)d 0.54( 12.80%) 0.0000 0.0000 0.4876 0.0261 0.0082 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7919 0.0800 0.0000 0.0000 0.0000 -0.2174 0.2841 ( 68.29%) 0.8264*Cl 5 s( 12.12%)p 7.20( 87.35%)d 0.04( 0.53%) 0.0000 0.0000 0.3481 -0.0073 -0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9342 0.0270 0.0000 0.0000 0.0000 -0.0033 0.0724 34. (1.95143) BD ( 1) P 1- F 6 ( 16.19%) 0.4024* P 1 s( 19.69%)p 3.35( 65.98%)d 0.73( 14.33%) 0.0000 0.0000 0.4436 0.0102 0.0056 0.0000 0.0000 0.0000 0.0000 0.6982 0.0469 0.0000 -0.4117 -0.0261 0.0000 0.0000 -0.1016 -0.3398 0.1323 ( 83.81%) 0.9155* F 6 s( 25.14%)p 2.97( 74.57%)d 0.01( 0.29%) 0.0000 0.5014 -0.0023 0.0024 0.0000 0.0000 -0.7312 0.0030 0.4594 -0.0015 0.0000 0.0000 -0.0407 -0.0351 -0.0033 ---------------- non-Lewis ---------------------------------------------------- 35. (0.16660) BD*( 1) P 1- F 2 ( 83.81%) 0.9155* P 1 s( 19.69%)p 3.35( 65.98%)d 0.73( 14.33%) 0.0000 0.0000 0.4436 0.0102 0.0056 0.0000 0.0000 0.0000 0.0000 -0.6982 -0.0469 0.0000 -0.4117 -0.0261 0.0000 0.0000 0.1016 -0.3398 0.1323 ( 16.19%) -0.4024* F 2 s( 25.14%)p 2.97( 74.57%)d 0.01( 0.29%) 0.0000 0.5014 -0.0023 0.0024 0.0000 0.0000 0.7312 -0.0030 0.4594 -0.0015 0.0000 0.0000 0.0407 -0.0351 -0.0033 36. (0.13375) BD*( 1) P 1- F 3 ( 86.02%) 0.9275* P 1 s( 18.50%)p 2.71( 50.09%)d 1.70( 31.41%) 0.0000 0.0000 0.4293 -0.0236 -0.0119 0.0000 0.7056 0.0461 0.0000 0.0000 0.0000 0.0000 -0.0262 -0.0174 0.0000 0.0073 0.0000 0.4803 -0.2886 ( 13.98%) -0.3739* F 3 s( 23.28%)p 3.28( 76.47%)d 0.01( 0.25%) 0.0000 0.4825 -0.0005 0.0024 -0.8744 0.0051 0.0000 0.0000 0.0074 0.0015 0.0000 -0.0015 0.0000 0.0437 -0.0247 37. (0.13375) BD*( 1) P 1- F 4 ( 86.02%) 0.9275* P 1 s( 18.50%)p 2.71( 50.09%)d 1.70( 31.41%) 0.0000 0.0000 0.4293 -0.0236 -0.0119 0.0000 -0.7056 -0.0461 0.0000 0.0000 0.0000 0.0000 -0.0262 -0.0174 0.0000 -0.0073 0.0000 0.4803 -0.2886 ( 13.98%) -0.3739* F 4 s( 23.28%)p 3.28( 76.47%)d 0.01( 0.25%) 0.0000 0.4825 -0.0005 0.0024 0.8744 -0.0051 0.0000 0.0000 0.0074 0.0015 0.0000 0.0015 0.0000 0.0437 -0.0247 38. (0.14967) BD*( 1) P 1-Cl 5 ( 68.29%) 0.8264* P 1 s( 23.85%)p 2.66( 63.34%)d 0.54( 12.80%) 0.0000 0.0000 0.4876 0.0261 0.0082 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7919 0.0800 0.0000 0.0000 0.0000 -0.2174 0.2841 ( 31.71%) -0.5631*Cl 5 s( 12.12%)p 7.20( 87.35%)d 0.04( 0.53%) 0.0000 0.0000 0.3481 -0.0073 -0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9342 0.0270 0.0000 0.0000 0.0000 -0.0033 0.0724 39. (0.16660) BD*( 1) P 1- F 6 ( 83.81%) 0.9155* P 1 s( 19.69%)p 3.35( 65.98%)d 0.73( 14.33%) 0.0000 0.0000 0.4436 0.0102 0.0056 0.0000 0.0000 0.0000 0.0000 0.6982 0.0469 0.0000 -0.4117 -0.0261 0.0000 0.0000 -0.1016 -0.3398 0.1323 ( 16.19%) -0.4024* F 6 s( 25.14%)p 2.97( 74.57%)d 0.01( 0.29%) 0.0000 0.5014 -0.0023 0.0024 0.0000 0.0000 -0.7312 0.0030 0.4594 -0.0015 0.0000 0.0000 -0.0407 -0.0351 -0.0033 40. (0.04502) RY ( 1) P 1 s( 0.17%)p99.99( 36.40%)d99.99( 63.43%) 0.0000 0.0000 0.0084 0.0017 0.0406 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1785 -0.5763 0.0000 0.0000 0.0000 -0.4231 -0.6748 41. (0.03935) RY ( 2) P 1 s( 0.00%)p 1.00( 32.68%)d 2.06( 67.32%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1563 -0.5498 0.0000 0.0000 0.0000 0.0000 0.0000 0.8205 0.0000 0.0000 42. (0.02057) RY ( 3) P 1 s( 0.00%)p 1.00( 3.29%)d29.42( 96.71%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0219 0.1800 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9834 0.0000 0.0000 0.0000 43. (0.02025) RY ( 4) 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 44. (0.01290) RY ( 5) P 1 s( 0.00%)p 1.00( 96.72%)d 0.03( 3.28%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0623 0.9815 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1810 0.0000 0.0000 0.0000 45. (0.00476) RY ( 6) P 1 s( 0.00%)p 1.00( 69.39%)d 0.44( 30.61%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0246 0.8326 0.0000 0.0000 0.0000 0.0000 0.0000 0.5533 0.0000 0.0000 46. (0.00413) RY ( 7) P 1 s( 23.29%)p 2.18( 50.65%)d 1.12( 26.06%) 0.0000 0.0000 0.0036 0.4779 0.0668 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0114 0.7116 0.0000 0.0000 0.0000 -0.2265 -0.4575 47. (0.00113) RY ( 8) P 1 s( 79.46%)p 0.18( 13.98%)d 0.08( 6.56%) 0.0000 0.0000 -0.0037 0.8594 -0.2366 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0192 -0.3734 0.0000 0.0000 0.0000 0.1499 0.2077 48. (0.00002) RY ( 9) P 1 s( 96.85%)p 0.01( 1.39%)d 0.02( 1.76%) 49. (0.00110) RY ( 1) F 2 s( 87.57%)p 0.13( 11.46%)d 0.01( 0.96%) 0.0000 0.0017 0.9358 -0.0035 0.0000 0.0000 0.0075 0.2197 0.0029 0.2575 0.0000 0.0000 -0.0279 0.0939 -0.0059 50. (0.00053) RY ( 2) F 2 s( 0.00%)p 1.00( 84.92%)d 0.18( 15.08%) 0.0000 0.0000 0.0000 0.0000 -0.0140 0.9214 0.0000 0.0000 0.0000 0.0000 0.3409 0.1859 0.0000 0.0000 0.0000 51. (0.00014) RY ( 3) F 2 s( 17.40%)p 1.71( 29.82%)d 3.03( 52.77%) 0.0000 0.0088 0.0285 0.4161 0.0000 0.0000 0.0212 -0.5362 0.0013 0.1014 0.0000 0.0000 0.0348 0.7068 -0.1642 52. (0.00007) RY ( 4) F 2 s( 18.51%)p 3.15( 58.36%)d 1.25( 23.12%) 53. (0.00005) RY ( 5) F 2 s( 0.00%)p 1.00( 0.73%)d99.99( 99.27%) 54. (0.00004) RY ( 6) F 2 s( 0.00%)p 1.00( 14.47%)d 5.91( 85.53%) 55. (0.00003) RY ( 7) F 2 s( 5.31%)p 8.00( 42.43%)d 9.85( 52.27%) 56. (0.00002) RY ( 8) F 2 s( 8.34%)p 5.69( 47.43%)d 5.30( 44.23%) 57. (0.00001) RY ( 9) F 2 s( 57.02%)p 0.06( 3.51%)d 0.69( 39.47%) 58. (0.00000) RY (10) F 2 s( 5.88%)p 1.26( 7.40%)d14.75( 86.72%) 59. (0.00094) RY ( 1) F 3 s( 78.01%)p 0.28( 21.54%)d 0.01( 0.44%) 0.0000 0.0007 0.8812 -0.0602 -0.0032 -0.4004 0.0000 0.0000 0.0003 0.2347 0.0000 0.0482 0.0000 -0.0356 -0.0288 60. (0.00040) RY ( 2) F 3 s( 0.00%)p 1.00( 80.44%)d 0.24( 19.56%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0109 0.8968 0.0000 0.0000 -0.2980 0.0000 -0.3268 0.0000 0.0000 61. (0.00032) RY ( 3) F 3 s( 21.31%)p 2.63( 55.99%)d 1.07( 22.70%) 0.0000 0.0049 0.2156 0.4081 -0.0130 0.0479 0.0000 0.0000 0.0099 -0.7466 0.0000 0.2131 0.0000 -0.3968 -0.1553 62. (0.00015) RY ( 4) F 3 s( 48.80%)p 0.62( 30.02%)d 0.43( 21.18%) 0.0000 0.0065 0.0422 0.6973 -0.0168 0.2629 0.0000 0.0000 -0.0047 0.4803 0.0000 -0.0837 0.0000 -0.3067 0.3328 63. (0.00006) RY ( 5) F 3 s( 2.16%)p11.95( 25.79%)d33.39( 72.05%) 64. (0.00004) RY ( 6) F 3 s( 0.83%)p 2.00( 1.67%)d99.99( 97.50%) 65. (0.00003) RY ( 7) F 3 s( 0.00%)p 1.00( 2.73%)d35.68( 97.27%) 66. (0.00002) RY ( 8) F 3 s( 21.02%)p 0.37( 7.84%)d 3.39( 71.14%) 67. (0.00001) RY ( 9) F 3 s( 0.00%)p 1.00( 16.95%)d 4.90( 83.05%) 68. (0.00000) RY (10) F 3 s( 27.89%)p 2.06( 57.51%)d 0.52( 14.60%) 69. (0.00094) RY ( 1) F 4 s( 78.01%)p 0.28( 21.54%)d 0.01( 0.44%) 0.0000 0.0007 0.8812 -0.0602 0.0032 0.4004 0.0000 0.0000 0.0003 0.2347 0.0000 -0.0482 0.0000 -0.0356 -0.0288 70. (0.00040) RY ( 2) F 4 s( 0.00%)p 1.00( 80.44%)d 0.24( 19.56%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0109 0.8968 0.0000 0.0000 0.2980 0.0000 -0.3268 0.0000 0.0000 71. (0.00032) RY ( 3) F 4 s( 21.31%)p 2.63( 55.99%)d 1.07( 22.70%) 0.0000 0.0049 0.2156 0.4081 0.0130 -0.0479 0.0000 0.0000 0.0099 -0.7466 0.0000 -0.2131 0.0000 -0.3968 -0.1553 72. (0.00015) RY ( 4) F 4 s( 48.80%)p 0.62( 30.02%)d 0.43( 21.18%) 0.0000 0.0065 0.0422 0.6973 0.0168 -0.2629 0.0000 0.0000 -0.0047 0.4803 0.0000 0.0837 0.0000 -0.3067 0.3328 73. (0.00006) RY ( 5) F 4 s( 2.16%)p11.95( 25.79%)d33.39( 72.05%) 74. (0.00004) RY ( 6) F 4 s( 0.83%)p 2.00( 1.67%)d99.99( 97.50%) 75. (0.00003) RY ( 7) F 4 s( 0.00%)p 1.00( 2.73%)d35.68( 97.27%) 76. (0.00002) RY ( 8) F 4 s( 21.02%)p 0.37( 7.84%)d 3.39( 71.14%) 77. (0.00001) RY ( 9) F 4 s( 0.00%)p 1.00( 16.95%)d 4.90( 83.05%) 78. (0.00000) RY (10) F 4 s( 27.89%)p 2.06( 57.51%)d 0.52( 14.60%) 79. (0.00153) RY ( 1)Cl 5 s( 75.50%)p 0.29( 22.02%)d 0.03( 2.48%) 0.0000 0.0000 0.0066 0.8689 -0.0045 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0298 -0.4683 0.0000 0.0000 0.0000 0.0434 -0.1515 80. (0.00112) RY ( 2)Cl 5 s( 0.00%)p 1.00( 21.58%)d 3.63( 78.42%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0233 -0.4640 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8855 0.0000 0.0000 0.0000 81. (0.00036) RY ( 3)Cl 5 s( 0.00%)p 1.00( 78.47%)d 0.27( 21.53%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0050 0.8858 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4640 0.0000 0.0000 0.0000 82. (0.00030) RY ( 4)Cl 5 s( 0.00%)p 1.00( 0.76%)d99.99( 99.24%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0326 -0.0809 0.0000 0.0000 0.0000 0.0000 0.0000 0.9962 0.0000 0.0000 83. (0.00020) RY ( 5)Cl 5 s( 12.64%)p 2.13( 26.91%)d 4.78( 60.45%) 0.0000 0.0000 -0.0109 0.3438 -0.0898 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0476 0.5165 0.0000 0.0000 0.0000 0.5678 0.5312 84. (0.00010) RY ( 6)Cl 5 s( 4.55%)p 0.18( 0.83%)d20.78( 94.61%) 85. (0.00003) RY ( 7)Cl 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 86. (0.00002) RY ( 8)Cl 5 s( 0.00%)p 1.00( 99.34%)d 0.01( 0.66%) 87. (0.00000) RY ( 9)Cl 5 s( 26.22%)p 1.49( 39.02%)d 1.33( 34.76%) 88. (0.00000) RY (10)Cl 5 s( 81.12%)p 0.14( 11.72%)d 0.09( 7.16%) 89. (0.00110) RY ( 1) F 6 s( 87.57%)p 0.13( 11.46%)d 0.01( 0.96%) 0.0000 0.0017 0.9358 -0.0035 0.0000 0.0000 -0.0075 -0.2197 0.0029 0.2575 0.0000 0.0000 0.0279 0.0939 -0.0059 90. (0.00053) RY ( 2) F 6 s( 0.00%)p 1.00( 84.92%)d 0.18( 15.08%) 0.0000 0.0000 0.0000 0.0000 -0.0140 0.9214 0.0000 0.0000 0.0000 0.0000 -0.3409 0.1859 0.0000 0.0000 0.0000 91. (0.00014) RY ( 3) F 6 s( 17.40%)p 1.71( 29.82%)d 3.03( 52.77%) 0.0000 0.0088 0.0285 0.4161 0.0000 0.0000 -0.0212 0.5362 0.0013 0.1014 0.0000 0.0000 -0.0348 0.7068 -0.1642 92. (0.00007) RY ( 4) F 6 s( 18.51%)p 3.15( 58.36%)d 1.25( 23.12%) 93. (0.00005) RY ( 5) F 6 s( 0.00%)p 1.00( 0.73%)d99.99( 99.27%) 94. (0.00004) RY ( 6) F 6 s( 0.00%)p 1.00( 14.47%)d 5.91( 85.53%) 95. (0.00003) RY ( 7) F 6 s( 5.31%)p 8.00( 42.43%)d 9.85( 52.27%) 96. (0.00002) RY ( 8) F 6 s( 8.34%)p 5.69( 47.43%)d 5.30( 44.23%) 97. (0.00001) RY ( 9) F 6 s( 57.02%)p 0.06( 3.51%)d 0.69( 39.47%) 98. (0.00000) RY (10) F 6 s( 5.88%)p 1.26( 7.40%)d14.75( 86.72%) 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 =============================================================================== 15. LP ( 1) F 2 -- -- 119.9 270.0 -- -- -- -- 16. LP ( 2) F 2 -- -- 89.9 179.8 -- -- -- -- 17. LP ( 3) F 2 -- -- 148.0 90.0 -- -- -- -- 19. LP ( 2) F 3 -- -- 179.0 0.0 -- -- -- -- 20. LP ( 3) F 3 -- -- 90.0 90.3 -- -- -- -- 22. LP ( 2) F 4 -- -- 179.0 180.0 -- -- -- -- 23. LP ( 3) F 4 -- -- 90.0 270.3 -- -- -- -- 25. LP ( 2)Cl 5 -- -- 93.2 0.0 -- -- -- -- 26. LP ( 3)Cl 5 -- -- 94.5 90.0 -- -- -- -- 27. LP ( 1) F 6 -- -- 119.9 90.0 -- -- -- -- 28. LP ( 2) F 6 -- -- 89.9 180.2 -- -- -- -- 29. LP ( 3) F 6 -- -- 148.0 270.0 -- -- -- -- 30. BD ( 1) P 1- F 2 121.3 270.0 119.2 270.0 2.1 -- -- -- 31. BD ( 1) P 1- F 3 90.4 0.0 89.1 0.0 1.3 -- -- -- 32. BD ( 1) P 1- F 4 90.4 180.0 89.1 180.0 1.3 -- -- -- 34. BD ( 1) P 1- F 6 121.3 90.0 119.2 90.0 2.1 -- -- -- SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 15. LP ( 1) F 2 36. BD*( 1) P 1- F 3 0.66 1.36 0.027 15. LP ( 1) F 2 37. BD*( 1) P 1- F 4 0.66 1.36 0.027 15. LP ( 1) F 2 38. BD*( 1) P 1-Cl 5 1.09 1.03 0.030 15. LP ( 1) F 2 39. BD*( 1) P 1- F 6 0.78 1.17 0.027 15. LP ( 1) F 2 41. RY ( 2) P 1 0.68 1.60 0.029 15. LP ( 1) F 2 45. RY ( 6) P 1 1.19 1.41 0.037 15. LP ( 1) F 2 46. RY ( 7) P 1 0.82 1.40 0.030 16. LP ( 2) F 2 36. BD*( 1) P 1- F 3 4.95 0.88 0.059 16. LP ( 2) F 2 37. BD*( 1) P 1- F 4 4.95 0.88 0.059 16. LP ( 2) F 2 42. RY ( 3) P 1 1.48 1.12 0.036 16. LP ( 2) F 2 43. RY ( 4) P 1 2.98 1.16 0.053 17. LP ( 3) F 2 38. BD*( 1) P 1-Cl 5 7.27 0.55 0.056 17. LP ( 3) F 2 39. BD*( 1) P 1- F 6 9.52 0.68 0.072 17. LP ( 3) F 2 40. RY ( 1) P 1 6.16 0.98 0.069 17. LP ( 3) F 2 41. RY ( 2) P 1 1.20 1.12 0.033 17. LP ( 3) F 2 46. RY ( 7) P 1 0.55 0.92 0.020 18. LP ( 1) F 3 35. BD*( 1) P 1- F 2 0.56 1.15 0.023 18. LP ( 1) F 3 37. BD*( 1) P 1- F 4 6.24 1.34 0.082 18. LP ( 1) F 3 39. BD*( 1) P 1- F 6 0.56 1.15 0.023 18. LP ( 1) F 3 44. RY ( 5) P 1 2.94 1.27 0.055 19. LP ( 2) F 3 35. BD*( 1) P 1- F 2 2.29 0.66 0.035 19. LP ( 2) F 3 38. BD*( 1) P 1-Cl 5 5.37 0.52 0.047 19. LP ( 2) F 3 39. BD*( 1) P 1- F 6 2.29 0.66 0.035 19. LP ( 2) F 3 40. RY ( 1) P 1 0.54 0.95 0.020 19. LP ( 2) F 3 42. RY ( 3) P 1 4.76 1.09 0.064 20. LP ( 3) F 3 35. BD*( 1) P 1- F 2 5.88 0.65 0.055 20. LP ( 3) F 3 39. BD*( 1) P 1- F 6 5.88 0.65 0.055 20. LP ( 3) F 3 43. RY ( 4) P 1 4.37 1.13 0.063 21. LP ( 1) F 4 35. BD*( 1) P 1- F 2 0.56 1.15 0.023 21. LP ( 1) F 4 36. BD*( 1) P 1- F 3 6.24 1.34 0.082 21. LP ( 1) F 4 39. BD*( 1) P 1- F 6 0.56 1.15 0.023 21. LP ( 1) F 4 44. RY ( 5) P 1 2.94 1.27 0.055 22. LP ( 2) F 4 35. BD*( 1) P 1- F 2 2.29 0.66 0.035 22. LP ( 2) F 4 38. BD*( 1) P 1-Cl 5 5.37 0.52 0.047 22. LP ( 2) F 4 39. BD*( 1) P 1- F 6 2.29 0.66 0.035 22. LP ( 2) F 4 40. RY ( 1) P 1 0.54 0.95 0.020 22. LP ( 2) F 4 42. RY ( 3) P 1 4.76 1.09 0.064 23. LP ( 3) F 4 35. BD*( 1) P 1- F 2 5.88 0.65 0.055 23. LP ( 3) F 4 39. BD*( 1) P 1- F 6 5.88 0.65 0.055 23. LP ( 3) F 4 43. RY ( 4) P 1 4.37 1.13 0.063 24. LP ( 1)Cl 5 35. BD*( 1) P 1- F 2 0.86 0.97 0.026 24. LP ( 1)Cl 5 39. BD*( 1) P 1- F 6 0.86 0.97 0.026 25. LP ( 2)Cl 5 36. BD*( 1) P 1- F 3 3.35 0.77 0.045 25. LP ( 2)Cl 5 37. BD*( 1) P 1- F 4 3.35 0.77 0.045 25. LP ( 2)Cl 5 42. RY ( 3) P 1 1.72 1.01 0.037 26. LP ( 3)Cl 5 35. BD*( 1) P 1- F 2 6.40 0.58 0.054 26. LP ( 3)Cl 5 39. BD*( 1) P 1- F 6 6.40 0.58 0.054 26. LP ( 3)Cl 5 41. RY ( 2) P 1 2.32 1.01 0.043 26. LP ( 3)Cl 5 45. RY ( 6) P 1 0.65 0.82 0.021 27. LP ( 1) F 6 35. BD*( 1) P 1- F 2 0.78 1.17 0.027 27. LP ( 1) F 6 36. BD*( 1) P 1- F 3 0.66 1.36 0.027 27. LP ( 1) F 6 37. BD*( 1) P 1- F 4 0.66 1.36 0.027 27. LP ( 1) F 6 38. BD*( 1) P 1-Cl 5 1.09 1.03 0.030 27. LP ( 1) F 6 41. RY ( 2) P 1 0.68 1.60 0.029 27. LP ( 1) F 6 45. RY ( 6) P 1 1.19 1.41 0.037 27. LP ( 1) F 6 46. RY ( 7) P 1 0.82 1.40 0.030 28. LP ( 2) F 6 36. BD*( 1) P 1- F 3 4.95 0.88 0.059 28. LP ( 2) F 6 37. BD*( 1) P 1- F 4 4.95 0.88 0.059 28. LP ( 2) F 6 42. RY ( 3) P 1 1.48 1.12 0.036 28. LP ( 2) F 6 43. RY ( 4) P 1 2.98 1.16 0.053 29. LP ( 3) F 6 35. BD*( 1) P 1- F 2 9.52 0.68 0.072 29. LP ( 3) F 6 38. BD*( 1) P 1-Cl 5 7.27 0.55 0.056 29. LP ( 3) F 6 40. RY ( 1) P 1 6.16 0.98 0.069 29. LP ( 3) F 6 41. RY ( 2) P 1 1.20 1.12 0.033 29. LP ( 3) F 6 46. RY ( 7) P 1 0.55 0.92 0.020 30. BD ( 1) P 1- F 2 36. BD*( 1) P 1- F 3 26.47 1.28 0.164 30. BD ( 1) P 1- F 2 37. BD*( 1) P 1- F 4 26.47 1.28 0.164 30. BD ( 1) P 1- F 2 38. BD*( 1) P 1-Cl 5 0.61 0.95 0.022 30. BD ( 1) P 1- F 2 39. BD*( 1) P 1- F 6 0.58 1.08 0.022 31. BD ( 1) P 1- F 3 35. BD*( 1) P 1- F 2 23.18 1.00 0.136 31. BD ( 1) P 1- F 3 36. BD*( 1) P 1- F 3 1.90 1.20 0.043 31. BD ( 1) P 1- F 3 37. BD*( 1) P 1- F 4 22.94 1.20 0.148 31. BD ( 1) P 1- F 3 38. BD*( 1) P 1-Cl 5 19.52 0.87 0.116 31. BD ( 1) P 1- F 3 39. BD*( 1) P 1- F 6 23.18 1.00 0.136 31. BD ( 1) P 1- F 3 59. RY ( 1) F 3 0.56 2.84 0.036 32. BD ( 1) P 1- F 4 35. BD*( 1) P 1- F 2 23.18 1.00 0.136 32. BD ( 1) P 1- F 4 36. BD*( 1) P 1- F 3 22.94 1.20 0.148 32. BD ( 1) P 1- F 4 37. BD*( 1) P 1- F 4 1.90 1.20 0.043 32. BD ( 1) P 1- F 4 38. BD*( 1) P 1-Cl 5 19.52 0.87 0.116 32. BD ( 1) P 1- F 4 39. BD*( 1) P 1- F 6 23.18 1.00 0.136 32. BD ( 1) P 1- F 4 69. RY ( 1) F 4 0.56 2.84 0.036 33. BD ( 1) P 1-Cl 5 35. BD*( 1) P 1- F 2 1.28 0.82 0.029 33. BD ( 1) P 1-Cl 5 36. BD*( 1) P 1- F 3 32.46 1.02 0.162 33. BD ( 1) P 1-Cl 5 37. BD*( 1) P 1- F 4 32.46 1.02 0.162 33. BD ( 1) P 1-Cl 5 39. BD*( 1) P 1- F 6 1.28 0.82 0.029 33. BD ( 1) P 1-Cl 5 59. RY ( 1) F 3 1.43 2.66 0.055 33. BD ( 1) P 1-Cl 5 66. RY ( 8) F 3 0.72 2.96 0.041 33. BD ( 1) P 1-Cl 5 69. RY ( 1) F 4 1.43 2.66 0.055 33. BD ( 1) P 1-Cl 5 76. RY ( 8) F 4 0.72 2.96 0.041 34. BD ( 1) P 1- F 6 35. BD*( 1) P 1- F 2 0.58 1.08 0.022 34. BD ( 1) P 1- F 6 36. BD*( 1) P 1- F 3 26.47 1.28 0.164 34. BD ( 1) P 1- F 6 37. BD*( 1) P 1- F 4 26.47 1.28 0.164 34. BD ( 1) P 1- F 6 38. BD*( 1) P 1-Cl 5 0.61 0.95 0.022 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (F4PCl) ------ Lewis -------------------------------------- 1. CR ( 1) P 1 2.00000 -73.83893 2. CR ( 2) P 1 1.99999 -10.35288 3. CR ( 3) P 1 1.99998 -4.97498 4. CR ( 4) P 1 1.99998 -4.97749 5. CR ( 5) P 1 1.99999 -4.97660 6. CR ( 1) F 2 2.00000 -24.76596 7. CR ( 1) F 3 2.00000 -24.72720 8. CR ( 1) F 4 2.00000 -24.72720 9. CR ( 1)Cl 5 2.00000 -101.50931 10. CR ( 2)Cl 5 1.99999 -9.58731 11. CR ( 3)Cl 5 2.00000 -7.26141 12. CR ( 4)Cl 5 2.00000 -7.26312 13. CR ( 5)Cl 5 1.99999 -7.27187 14. CR ( 1) F 6 2.00000 -24.76596 15. LP ( 1) F 2 1.98941 -0.95479 45(v),38(v),46(v),39(v) 41(v),36(v),37(v) 16. LP ( 2) F 2 1.96537 -0.47123 36(v),37(v),43(v),42(v) 17. LP ( 3) F 2 1.91558 -0.47297 39(v),38(v),40(v),41(v) 46(v) 18. LP ( 1) F 3 1.98731 -0.93592 37(v),44(v),35(v),39(v) 19. LP ( 2) F 3 1.95704 -0.44470 38(v),42(v),35(v),39(v) 40(v) 20. LP ( 3) F 3 1.94803 -0.44083 35(v),39(v),43(v) 21. LP ( 1) F 4 1.98731 -0.93592 36(v),44(v),35(v),39(v) 22. LP ( 2) F 4 1.95704 -0.44470 38(v),42(v),35(v),39(v) 40(v) 23. LP ( 3) F 4 1.94803 -0.44083 35(v),39(v),43(v) 24. LP ( 1)Cl 5 1.99220 -0.75848 35(v),39(v) 25. LP ( 2)Cl 5 1.97329 -0.36229 36(v),37(v),42(v) 26. LP ( 3)Cl 5 1.91994 -0.36519 35(v),39(v),41(v),45(v) 27. LP ( 1) F 6 1.98941 -0.95479 45(v),38(v),46(v),35(v) 41(v),36(v),37(v) 28. LP ( 2) F 6 1.96537 -0.47123 36(v),37(v),43(v),42(v) 29. LP ( 3) F 6 1.91558 -0.47297 35(v),38(v),40(v),41(v) 46(v) 30. BD ( 1) P 1- F 2 1.95143 -0.87306 36(g),37(g),38(g),39(g) 31. BD ( 1) P 1- F 3 1.92230 -0.79289 35(g),39(g),37(g),38(g) 36(g),59(g) 32. BD ( 1) P 1- F 4 1.92230 -0.79289 35(g),39(g),36(g),38(g) 37(g),69(g) 33. BD ( 1) P 1-Cl 5 1.93157 -0.60929 36(g),37(g),59(v),69(v) 35(g),39(g),66(v),76(v) 34. BD ( 1) P 1- F 6 1.95143 -0.87306 36(g),37(g),38(g),35(g) ------ non-Lewis ---------------------------------- 35. BD*( 1) P 1- F 2 0.16660 0.21190 36. BD*( 1) P 1- F 3 0.13375 0.40772 37. BD*( 1) P 1- F 4 0.13375 0.40772 38. BD*( 1) P 1-Cl 5 0.14967 0.07488 39. BD*( 1) P 1- F 6 0.16660 0.21190 40. RY ( 1) P 1 0.04502 0.50471 41. RY ( 2) P 1 0.03935 0.64379 42. RY ( 3) P 1 0.02057 0.64573 43. RY ( 4) P 1 0.02025 0.69126 44. RY ( 5) P 1 0.01290 0.33897 45. RY ( 6) P 1 0.00476 0.45049 46. RY ( 7) P 1 0.00413 0.44831 47. RY ( 8) P 1 0.00113 1.05539 48. RY ( 9) P 1 0.00002 2.68703 49. RY ( 1) F 2 0.00110 2.05481 50. RY ( 2) F 2 0.00053 1.46925 51. RY ( 3) F 2 0.00014 2.07074 52. RY ( 4) F 2 0.00007 2.00249 53. RY ( 5) F 2 0.00005 1.77211 54. RY ( 6) F 2 0.00004 1.73668 55. RY ( 7) F 2 0.00003 1.61054 56. RY ( 8) F 2 0.00002 1.58763 57. RY ( 9) F 2 0.00001 3.02851 58. RY (10) F 2 0.00000 2.47313 59. RY ( 1) F 3 0.00094 2.04927 60. RY ( 2) F 3 0.00040 1.45268 61. RY ( 3) F 3 0.00032 1.91131 62. RY ( 4) F 3 0.00015 2.58504 63. RY ( 5) F 3 0.00006 1.80802 64. RY ( 6) F 3 0.00004 1.89559 65. RY ( 7) F 3 0.00003 1.85324 66. RY ( 8) F 3 0.00002 2.35228 67. RY ( 9) F 3 0.00001 1.70568 68. RY (10) F 3 0.00000 2.20450 69. RY ( 1) F 4 0.00094 2.04927 70. RY ( 2) F 4 0.00040 1.45268 71. RY ( 3) F 4 0.00032 1.91131 72. RY ( 4) F 4 0.00015 2.58504 73. RY ( 5) F 4 0.00006 1.80802 74. RY ( 6) F 4 0.00004 1.89559 75. RY ( 7) F 4 0.00003 1.85324 76. RY ( 8) F 4 0.00002 2.35228 77. RY ( 9) F 4 0.00001 1.70568 78. RY (10) F 4 0.00000 2.20450 79. RY ( 1)Cl 5 0.00153 0.84347 80. RY ( 2)Cl 5 0.00112 0.83007 81. RY ( 3)Cl 5 0.00036 0.50210 82. RY ( 4)Cl 5 0.00030 0.85973 83. RY ( 5)Cl 5 0.00020 0.73359 84. RY ( 6)Cl 5 0.00010 1.05200 85. RY ( 7)Cl 5 0.00003 0.82288 86. RY ( 8)Cl 5 0.00002 0.47020 87. RY ( 9)Cl 5 0.00000 1.50420 88. RY (10)Cl 5 0.00000 3.19904 89. RY ( 1) F 6 0.00110 2.05481 90. RY ( 2) F 6 0.00053 1.46925 91. RY ( 3) F 6 0.00014 2.07074 92. RY ( 4) F 6 0.00007 2.00249 93. RY ( 5) F 6 0.00005 1.77211 94. RY ( 6) F 6 0.00004 1.73668 95. RY ( 7) F 6 0.00003 1.61054 96. RY ( 8) F 6 0.00002 1.58763 97. RY ( 9) F 6 0.00001 3.02851 98. RY (10) F 6 0.00000 2.47313 ------------------------------- Total Lewis 67.08991 ( 98.6616%) Valence non-Lewis 0.75038 ( 1.1035%) Rydberg non-Lewis 0.15971 ( 0.2349%) ------------------------------- Total unit 1 68.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 2 3 3 3 4 3 5 3 6 3 END BOND S 1 2 S 1 3 S 1 4 S 1 5 S 1 6 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 1312678 words of 99959014 available Possible hypervalency at atom 1; restart with full density matrix 5 candidate reference structure(s) calculated by SR LEWIS Additional candidate reference structure taken from NBO search Initial loops searched 6 bonding pattern(s); 6 were retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Delocalization list threshold set to 1.00 kcal/mol for reference 2 Delocalization list threshold set to 1.00 kcal/mol for reference 3 Delocalization list threshold set to 1.00 kcal/mol for reference 4 Delocalization list threshold set to 1.00 kcal/mol for reference 5 Delocalization list threshold set to 1.00 kcal/mol for reference 6 Reference 1: rho*=1.11858, f(w)=0.66787 converged after 41 iterations Reference 2: rho*=1.03469, f(w)=0.80649 converged after 41 iterations Reference 3: rho*=1.03469, f(w)=0.80649 converged after 41 iterations Reference 4: rho*=1.37480, f(w)=0.71712 converged after 34 iterations Reference 5: rho*=1.11858, f(w)=0.66787 converged after 41 iterations Reference 6: rho*=0.91009, f(w)=0.81947 converged after 43 iterations Multi-ref( 6): D(W)=0.01795, F(W)=0.04554 converged after 180 iterations 1 reference structure has low weight (<35.0% of 14.6%); discarded Multi-ref( 5): D(W)=0.01795, F(W)=0.04554 converged after 229 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 0.17821 1.11858 0.06004 0.66787 0.88022 0.88022 2 0.25508 1.03469 0.05688 0.80649 0.91458 0.91458 3 0.25508 1.03469 0.05688 0.80649 0.91458 0.91458 4 0.13342 1.37480 0.08807 0.71712 0.90534 0.90534 5 0.17821 1.11858 0.06004 0.66787 0.88022 0.88022 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 ---- --- --- --- --- --- --- 1. P 0 1 0 1 1 1 2. F 1 3 0 0 0 0 3. F 0 0 4 0 0 0 4. F 1 0 0 3 0 0 5. Cl 1 0 0 0 3 0 6. F 1 0 0 0 0 3 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 20.86 2* 20.86 P 1- F 3, ( P 1- F 4), ( F 3), F 4 3*(3) 13.54 ( P 1- F 2), P 1- F 3, F 2, ( F 3) 4*(3) 13.54 P 1- F 3, ( P 1- F 6), ( F 3), F 6 5*(2) 9.66 P 1- F 3, ( P 1-Cl 5), ( F 3), Cl 5 6 1.21 ( P 1- F 2), P 1- F 3, P 1-Cl 5, ( P 1- F 6), F 2, ( F 3), (Cl 5), F 6 7 0.79 ( P 1- F 2), P 1- F 3, P 1- F 3, ( P 1- F 6), F 2, ( F 3), ( F 3), F 6 8 0.79 ( P 1- F 2), P 1- F 3, P 1- F 4, ( P 1- F 6), F 2, ( F 3), ( F 4), F 6 9 0.74 ( P 1- F 2), P 1- F 6, F 2, ( F 6) 10 0.74 ( P 1- F 2), P 1- F 3, ( P 1- F 4), P 1- F 6, F 2, ( F 3), F 4, ( F 6) 11 0.74 P 1- F 2, ( P 1- F 6), ( F 2), F 6 12 0.74 P 1- F 2, P 1- F 3, ( P 1- F 4), ( P 1- F 6), ( F 2), ( F 3), F 4, F 6 13 0.65 P 1- F 2, ( P 1- F 4), ( F 2), F 4 14 0.65 ( P 1- F 4), P 1- F 6, F 4, ( F 6) 15 0.61 ( P 1- F 2), P 1- F 3, ( P 1-Cl 5), P 1- F 6, F 2, ( F 3), Cl 5, ( F 6) 16 0.61 P 1- F 2, P 1- F 3, ( P 1-Cl 5), ( P 1- F 6), ( F 2), ( F 3), Cl 5, F 6 17 0.59 P 1- F 2, ( P 1-Cl 5), ( F 2), Cl 5 18 0.59 ( P 1-Cl 5), P 1- F 6, Cl 5, ( F 6) 19 0.59 P 1- F 2, P 1- F 3, ( P 1- F 4), ( P 1-Cl 5), ( F 2), ( F 3), F 4, Cl 5 20 0.59 P 1- F 3, ( P 1- F 4), ( P 1-Cl 5), P 1- F 6, ( F 3), F 4, Cl 5, ( F 6) 21 0.50 ( P 1- F 2), P 1-Cl 5, F 2, (Cl 5) 22 0.50 ( P 1- F 2), P 1- F 3, ( P 1- F 4), P 1-Cl 5, F 2, ( F 3), F 4, (Cl 5) 23 0.50 P 1-Cl 5, ( P 1- F 6), (Cl 5), F 6 24 0.50 P 1- F 3, ( P 1- F 4), P 1-Cl 5, ( P 1- F 6), ( F 3), F 4, (Cl 5), F 6 25 0.48 ( P 1- F 4), P 1-Cl 5, F 4, (Cl 5) 26 (2) 0.44 ( P 1- F 2), P 1- F 3, P 1- F 3, ( P 1- F 4), F 2, ( F 3), ( F 3), F 4 27 (2) 0.44 ( P 1- F 2), P 1- F 4, F 2, ( F 4) 28 (2) 0.44 P 1- F 4, ( P 1- F 6), ( F 4), F 6 29 (2) 0.44 P 1- F 3, P 1- F 3, ( P 1- F 4), ( P 1- F 6), ( F 3), ( F 3), F 4, F 6 30 0.39 ( P 1- F 2), P 1- F 3, P 1- F 3, ( P 1-Cl 5), F 2, ( F 3), ( F 3), Cl 5 31 0.39 ( P 1- F 2), P 1- F 3, P 1- F 4, ( P 1-Cl 5), F 2, ( F 3), ( F 4), Cl 5 32 0.39 P 1- F 3, P 1- F 3, ( P 1-Cl 5), ( P 1- F 6), ( F 3), ( F 3), Cl 5, F 6 33 0.39 P 1- F 3, P 1- F 4, ( P 1-Cl 5), ( P 1- F 6), ( F 3), ( F 4), Cl 5, F 6 34 0.27 ( P 1- F 2), ( P 1- F 4), P 1, F 2, ( F 3), F 4 35 0.27 ( P 1- F 2), ( P 1- F 4), P 1, F 2 36 0.27 ( P 1- F 4), ( P 1- F 6), P 1, F 6 37 0.27 ( P 1- F 4), ( P 1- F 6), P 1, ( F 3), F 4, F 6 38 0.27 ( P 1- F 2), ( P 1-Cl 5), P 1, F 2 39 0.27 ( P 1- F 2), P 1- F 3, ( P 1- F 4), ( P 1-Cl 5), P 1, F 2, ( F 3), F 4 40 0.27 ( P 1-Cl 5), ( P 1- F 6), P 1, F 6 41 0.27 P 1- F 3, ( P 1- F 4), ( P 1-Cl 5), ( P 1- F 6), P 1, ( F 3), F 4, F 6 42 0.24 P 1- F 4, ( P 1-Cl 5), ( F 4), Cl 5 43 0.24 P 1- F 3, P 1- F 3, ( P 1- F 4), ( P 1-Cl 5), ( F 3), ( F 3), F 4, Cl 5 44 0.21 ( P 1- F 4), ( P 1-Cl 5), P 1, F 4 45 0.18 ( P 1- F 4), ( P 1-Cl 5), P 1, Cl 5 46 0.18 ( P 1- F 4), ( P 1-Cl 5), P 1, ( F 3), F 4, Cl 5 47 0.15 ( P 1- F 2), ( P 1-Cl 5), P 1, F 2, ( F 3), Cl 5 48 0.15 ( P 1- F 2), P 1- F 3, ( P 1- F 4), ( P 1-Cl 5), P 1, F 2, ( F 3), Cl 5 49 0.15 ( P 1-Cl 5), ( P 1- F 6), P 1, ( F 3), Cl 5, F 6 50 0.15 P 1- F 3, ( P 1- F 4), ( P 1-Cl 5), ( P 1- F 6), P 1, ( F 3), Cl 5, F 6 51 0.14 ( P 1- F 2), ( P 1- F 6), P 1, F 2 52 0.14 ( P 1- F 2), P 1- F 3, ( P 1- F 4), ( P 1- F 6), P 1, F 2, ( F 3), F 4 53 0.14 ( P 1- F 2), ( P 1- F 6), P 1, F 6 54 0.14 ( P 1- F 2), P 1- F 3, ( P 1- F 4), ( P 1- F 6), P 1, ( F 3), F 4, F 6 55 0.11 ( P 1- F 2), ( P 1-Cl 5), P 1, Cl 5 56 0.11 ( P 1-Cl 5), ( P 1- F 6), P 1, Cl 5 57 0.11 ( P 1- F 2), P 1- F 3, ( P 1- F 4), ( P 1-Cl 5), P 1, ( F 3), F 4, Cl 5 58 0.11 P 1- F 3, ( P 1- F 4), ( P 1-Cl 5), ( P 1- F 6), P 1, ( F 3), F 4, Cl 5 59-62 0.31 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 ---- ------ ------ ------ ------ ------ ------ 1. P t 0.0462 0.8044 0.7204 0.7204 0.8578 0.8044 c --- 0.2570 0.2132 0.2132 0.5180 0.2570 i --- 0.5474 0.5072 0.5072 0.3398 0.5474 2. F t 0.8044 3.1897 0.0000 0.0000 0.0000 0.0000 c 0.2570 --- 0.0000 0.0000 0.0000 0.0000 i 0.5474 --- 0.0000 0.0000 0.0000 0.0000 3. F t 0.7204 0.0000 3.2687 0.0000 0.0000 0.0000 c 0.2132 0.0000 --- 0.0000 0.0000 0.0000 i 0.5072 0.0000 --- 0.0000 0.0000 0.0000 4. F t 0.7204 0.0000 0.0000 3.2687 0.0000 0.0000 c 0.2132 0.0000 0.0000 --- 0.0000 0.0000 i 0.5072 0.0000 0.0000 --- 0.0000 0.0000 5. Cl t 0.8578 0.0000 0.0000 0.0000 3.1294 0.0000 c 0.5180 0.0000 0.0000 0.0000 --- 0.0000 i 0.3398 0.0000 0.0000 0.0000 --- 0.0000 6. F t 0.8044 0.0000 0.0000 0.0000 0.0000 3.1897 c 0.2570 0.0000 0.0000 0.0000 0.0000 --- i 0.5474 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. P 3.9075 1.4583 2.4492 2. F 0.8044 0.2570 0.5474 3. F 0.7204 0.2132 0.5072 4. F 0.7204 0.2132 0.5072 5. Cl 0.8578 0.5180 0.3398 6. F 0.8044 0.2570 0.5474 $NRTSTR STR ! Wgt = 20.86% 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 = 20.86% 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 = 13.54% 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 = 13.54% 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 = 9.66% 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 $END Maximum scratch memory used by NBO was 1742390 words (13.29 MB) Maximum scratch memory used by G09NBO was 57120 words (0.44 MB) Read Unf file /scratch/webmo-13362/402319/Gau-29122.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title PClF4 (eq) NAtoms= 6 NBasis= 98 NBsUse= 98 ICharg= 0 Multip= 1 NE= 68 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 6 LenBuf= 4000 N= 6 0 0 0 0 Recovered energy= -1201.01481489 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-5\SP\RB3LYP\6-31G(d)\Cl1F4P1\ZDANOVSKAIA\29-Aug-201 9\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivit y\\PClF4 (eq)\\0,1\P\F,1,1.575403615\F,1,1.603265008,2,89.8030795\F,1, 1.603265008,2,89.8030795,3,179.3531997,0\Cl,1,2.035411,2,121.3377494,3 ,-90.32340013,0\F,1,1.575403615,2,117.3245013,3,89.67659987,0\\Version =EM64L-G09RevD.01\State=1-A1\HF=-1201.0148149\RMSD=1.521e-09\Dipole=-0 .0006514,0.1154128,-0.0702774\Quadrupole=-1.816758,1.101672,0.715086,- 0.0164735,0.0021121,-0.3741898\PG=C02V [C2(P1Cl1),SGV(F2),SGV'(F2)]\\@ FAULTILY FAULTLESS, ICILY REGULAR, SPLENDIDLY NULL... MAUDE BY TENNYSON Job cpu time: 0 days 0 hours 1 minutes 3.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Aug 29 08:59:19 2019.