Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/402309/Gau-26634.inp" -scrdir="/scratch/webmo-13362/402309/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 26635. 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 (ax,ax) -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 P Cl 1 B1 F 1 B2 2 A1 F 1 B3 2 A2 3 D1 0 Cl 1 B4 2 A3 3 D2 0 Cl 1 B5 2 A4 3 D3 0 Variables: B1 2.04912 B2 1.61862 B3 1.61862 B4 2.04912 B5 2.04912 A1 90. A2 90. A3 119.99999 A4 119.99999 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 2.049124 3 9 0 1.618618 0.000000 0.000000 4 9 0 -1.618618 0.000000 0.000000 5 17 0 0.000000 1.774594 -1.024562 6 17 0 0.000000 -1.774594 -1.024562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 Cl 2.049124 0.000000 3 F 1.618618 2.611290 0.000000 4 F 1.618618 2.611290 3.237236 0.000000 5 Cl 2.049124 3.549187 2.611290 2.611290 0.000000 6 Cl 2.049124 3.549187 2.611290 2.611290 3.549188 6 6 Cl 0.000000 Stoichiometry Cl3F2P Framework group D3H[O(P),C3(F.F),3C2(Cl)] Deg. of freedom 2 Full point group D3H NOp 12 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 0.000000 2 17 0 0.000000 2.049124 0.000000 3 9 0 0.000000 0.000000 1.618618 4 9 0 0.000000 0.000000 -1.618618 5 17 0 1.774593 -1.024562 0.000000 6 17 0 -1.774593 -1.024562 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5803203 1.5803203 1.1473029 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1941330000D+05 0.1851598923D-02 0.2909420000D+04 0.1420619174D-01 0.6613640000D+03 0.6999945928D-01 0.1857590000D+03 0.2400788603D+00 0.5919430000D+02 0.4847617180D+00 0.2003100000D+02 0.3351998050D+00 SP 6 1.00 0.000000000000 0.3394780000D+03 -0.2782170105D-02 0.4564616191D-02 0.8101010000D+02 -0.3604990135D-01 0.3369357188D-01 0.2587800000D+02 -0.1166310044D+00 0.1397548834D+00 0.9452210000D+01 0.9683280364D-01 0.3393617168D+00 0.3665660000D+01 0.6144180231D+00 0.4509206237D+00 0.1467460000D+01 0.4037980152D+00 0.2385858009D+00 SP 3 1.00 0.000000000000 0.2156230000D+01 -0.2529241139D+00 -0.1776531273D-01 0.7489970000D+00 0.3285184468D-01 0.2740581964D+00 0.2831450000D+00 0.1081254762D+01 0.7854215630D+00 SP 1 1.00 0.000000000000 0.9983170000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.5500000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.7001713090D+04 0.1819616901D-02 0.1051366090D+04 0.1391607961D-01 0.2392856900D+03 0.6840532453D-01 0.6739744530D+02 0.2331857601D+00 0.2151995730D+02 0.4712674392D+00 0.7403101300D+01 0.3566185462D+00 SP 3 1.00 0.000000000000 0.2084795280D+02 -0.1085069751D+00 0.7162872424D-01 0.4808308340D+01 -0.1464516581D+00 0.3459121027D+00 0.1344069860D+01 0.1128688581D+01 0.7224699564D+00 SP 1 1.00 0.000000000000 0.3581513930D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.7001713090D+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 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 45 symmetry adapted cartesian basis functions of A1 symmetry. There are 11 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 24 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 26 symmetry adapted basis functions of B1 symmetry. There are 24 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 614.3706735964 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 106 RedAO= T EigKep= 4.57D-03 NBF= 45 11 26 24 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 45 11 26 24 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') (E') (E') (A1') (A2") (A1') (E') (E') (A1') (E') (E') (A1') (A2') (E') (E') (E") (E") (A2") (A1') (A2") (E') (E') (A1') (A2") (A1') (E') (E') (A1') (A2") (E') (E') (E") (E") (A1') (E') (E') (E') (E') (A2") (E") (E") (A2') Virtual (A1') (E') (E') (A2") (A1') (E') (E') (E') (E') (A2") (A1') (E') (E') (E") (E") (A2") (A2') (E") (E") (E') (E') (A1') (E') (E') (A1') (A2') (E') (E') (E") (E") (A1") (A1') (E") (E") (A2") (E') (E') (A1') (E") (E") (A2") (E') (E') (A1') (E') (E') (A1') (E") (E") (E') (E') (E') (E') (A2") (E") (E") (A2") (A1') (A1') (A1') (E') (E') (A1') (A2") The electronic state of the initial guess is 1-A1'. Keep R1 ints in memory in symmetry-blocked form, NReq=20276800. 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) = -1921.69092319 A.U. after 12 cycles NFock= 12 Conv=0.61D-08 -V/T= 2.0035 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1') (E') (E') (A1') (A2") (A1') (E') (E') (A1') (E') (E') (A1') (A2') (E') (E') (E") (E") (A2") (A1') (E') (E') (A2") (A1') (A2") (A1') (E') (E') (A1') (A2") (E') (E') (E") (E") (A1') (E') (E') (E') (E') (A2") (A2') (E") (E") Virtual (A1') (E') (E') (A2") (E') (E') (A1') (E') (E') (A2") (A1') (E') (E') (E") (E") (A2") (E") (E") (A2') (E') (E') (A1') (E') (E') (A1') (A2') (E') (E') (E") (E") (A1") (A1') (E") (E") (A2") (E') (E') (A1') (E') (E') (E") (E") (A2") (A1') (E') (E') (A1') (E") (E") (E') (E') (E') (E') (A2") (E") (E") (A2") (A1') (A1') (A1') (E') (E') (A1') (A2") The electronic state is 1-A1'. Alpha occ. eigenvalues -- -101.58396-101.58396-101.58396 -77.34945 -24.72755 Alpha occ. eigenvalues -- -24.72755 -9.50378 -9.50378 -9.50377 -7.26713 Alpha occ. eigenvalues -- -7.26713 -7.26710 -7.25850 -7.25849 -7.25849 Alpha occ. eigenvalues -- -7.25681 -7.25681 -7.25681 -6.78902 -4.95287 Alpha occ. eigenvalues -- -4.95287 -4.95217 -1.24338 -1.22712 -0.90541 Alpha occ. eigenvalues -- -0.87486 -0.87486 -0.66911 -0.56842 -0.53444 Alpha occ. eigenvalues -- -0.53444 -0.47906 -0.47906 -0.44225 -0.40700 Alpha occ. eigenvalues -- -0.40700 -0.38223 -0.38223 -0.36310 -0.35535 Alpha occ. eigenvalues -- -0.34437 -0.34437 Alpha virt. eigenvalues -- -0.09700 -0.02844 -0.02844 0.12185 0.21775 Alpha virt. eigenvalues -- 0.21775 0.23895 0.34408 0.34408 0.35117 Alpha virt. eigenvalues -- 0.38296 0.43525 0.43525 0.44636 0.44636 Alpha virt. eigenvalues -- 0.47492 0.49243 0.49243 0.49884 0.54626 Alpha virt. eigenvalues -- 0.54626 0.63118 0.66422 0.66422 0.78594 Alpha virt. eigenvalues -- 0.80359 0.82432 0.82432 0.82638 0.82638 Alpha virt. eigenvalues -- 0.82695 0.85188 0.88398 0.88398 0.92969 Alpha virt. eigenvalues -- 0.98366 0.98366 1.18159 1.21247 1.21247 Alpha virt. eigenvalues -- 1.27754 1.27754 1.29210 1.29897 1.34798 Alpha virt. eigenvalues -- 1.34798 1.67002 1.80457 1.80457 1.83016 Alpha virt. eigenvalues -- 1.83016 1.86721 1.86721 1.89404 2.06054 Alpha virt. eigenvalues -- 2.06054 2.54961 2.78116 3.53919 3.94392 Alpha virt. eigenvalues -- 4.22597 4.22597 4.27206 4.85523 Molecular Orbital Coefficients: 1 2 3 4 5 (A1')--O (E')--O (E')--O (A1')--O (A2")--O Eigenvalues -- -101.58396-101.58396-101.58396 -77.34945 -24.72755 1 1 P 1S 0.00000 0.00000 0.00000 0.99626 0.00000 2 2S -0.00002 0.00000 0.00000 0.01416 0.00000 3 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 4 2PY 0.00000 -0.00001 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00014 6 3S 0.00012 0.00000 0.00000 -0.02687 0.00000 7 3PX 0.00000 0.00000 0.00011 0.00000 0.00000 8 3PY 0.00000 0.00011 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00041 10 4S -0.00032 0.00000 0.00000 0.00389 0.00000 11 4PX 0.00000 0.00000 -0.00017 0.00000 0.00000 12 4PY 0.00000 -0.00017 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00255 14 5XX 0.00003 -0.00005 0.00000 0.00940 0.00000 15 5YY 0.00003 0.00005 0.00000 0.00940 0.00000 16 5ZZ -0.00011 0.00000 0.00000 0.00947 0.00000 17 5XY 0.00000 0.00000 -0.00005 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 Cl 1S 0.57504 0.81323 0.00000 0.00000 0.00000 21 2S 0.00876 0.01238 0.00000 0.00001 0.00000 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PY -0.00003 -0.00004 0.00000 0.00002 0.00000 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 25 3S -0.01215 -0.01718 0.00000 0.00011 0.00000 26 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 27 3PY 0.00001 0.00006 0.00000 -0.00018 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 29 4S 0.00095 0.00144 0.00000 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0.11863 11 4PX 0.16337 12 4PY 0.16337 13 4PZ 0.05569 14 5XX 0.07137 15 5YY 0.07137 16 5ZZ 0.10611 17 5XY 0.07422 18 5XZ 0.06596 19 5YZ 0.06596 20 2 Cl 1S 1.99865 21 2S 1.98841 22 2PX 1.99198 23 2PY 1.98870 24 2PZ 1.99263 25 3S 1.47366 26 3PX 1.28699 27 3PY 0.98973 28 3PZ 1.35299 29 4S 0.54277 30 4PX 0.58023 31 4PY 0.30540 32 4PZ 0.61581 33 5XX -0.01972 34 5YY 0.01726 35 5ZZ -0.02379 36 5XY 0.00330 37 5XZ 0.00006 38 5YZ 0.00338 39 3 F 1S 1.99303 40 2S 0.95449 41 2PX 1.16791 42 2PY 1.16791 43 2PZ 0.97029 44 3S 0.94758 45 3PX 0.74536 46 3PY 0.74536 47 3PZ 0.57032 48 4XX 0.00939 49 4YY 0.00939 50 4ZZ 0.03976 51 4XY 0.00040 52 4XZ 0.00352 53 4YZ 0.00352 54 4 F 1S 1.99303 55 2S 0.95449 56 2PX 1.16791 57 2PY 1.16791 58 2PZ 0.97029 59 3S 0.94758 60 3PX 0.74536 61 3PY 0.74536 62 3PZ 0.57032 63 4XX 0.00939 64 4YY 0.00939 65 4ZZ 0.03976 66 4XY 0.00040 67 4XZ 0.00352 68 4YZ 0.00352 69 5 Cl 1S 1.99865 70 2S 1.98841 71 2PX 1.98952 72 2PY 1.99116 73 2PZ 1.99263 74 3S 1.47366 75 3PX 1.06405 76 3PY 1.21268 77 3PZ 1.35299 78 4S 0.54277 79 4PX 0.37410 80 4PY 0.51152 81 4PZ 0.61581 82 5XX 0.00521 83 5YY -0.01328 84 5ZZ -0.02379 85 5XY 0.00890 86 5XZ 0.00255 87 5YZ 0.00089 88 6 Cl 1S 1.99865 89 2S 1.98841 90 2PX 1.98952 91 2PY 1.99116 92 2PZ 1.99263 93 3S 1.47366 94 3PX 1.06405 95 3PY 1.21268 96 3PZ 1.35299 97 4S 0.54277 98 4PX 0.37410 99 4PY 0.51152 100 4PZ 0.61581 101 5XX 0.00521 102 5YY -0.01328 103 5ZZ -0.02379 104 5XY 0.00890 105 5XZ 0.00255 106 5YZ 0.00089 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 12.803716 0.267175 0.236495 0.236495 0.267175 0.267175 2 Cl 0.267175 16.984300 -0.042668 -0.042668 -0.038848 -0.038848 3 F 0.236495 -0.042668 9.219323 0.000409 -0.042668 -0.042668 4 F 0.236495 -0.042668 0.000409 9.219323 -0.042668 -0.042668 5 Cl 0.267175 -0.038848 -0.042668 -0.042668 16.984300 -0.038848 6 Cl 0.267175 -0.038848 -0.042668 -0.042668 -0.038848 16.984300 Mulliken charges: 1 1 P 0.921770 2 Cl -0.088442 3 F -0.328222 4 F -0.328222 5 Cl -0.088442 6 Cl -0.088442 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.921770 2 Cl -0.088442 3 F -0.328222 4 F -0.328222 5 Cl -0.088442 6 Cl -0.088442 Electronic spatial extent (au): = 1066.8303 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.2040 YY= -58.2040 ZZ= -63.4236 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7399 YY= 1.7399 ZZ= -3.4797 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 3.6324 ZZZ= 0.0000 XYY= 0.0000 XXY= -3.6324 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -501.4843 YYYY= -501.4843 ZZZZ= -216.3873 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -167.1614 XXZZ= -124.8285 YYZZ= -124.8285 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.143706735964D+02 E-N=-5.795421802264D+03 KE= 1.915081745978D+03 Symmetry A1 KE= 1.151276125832D+03 Symmetry A2 KE= 5.214283304509D+01 Symmetry B1 KE= 4.963404238217D+02 Symmetry B2 KE= 2.153223632796D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1')--O -101.583961 136.906512 2 (E')--O -101.583960 136.906732 3 (E')--O -101.583960 136.906732 4 (A1')--O -77.349448 106.048166 5 (A2")--O -24.727548 37.075631 6 (A1')--O -24.727548 37.082413 7 (E')--O -9.503781 21.543462 8 (E')--O -9.503781 21.543462 9 (A1')--O -9.503773 21.544337 10 (E')--O -7.267131 20.532551 11 (E')--O -7.267131 20.532551 12 (A1')--O -7.267099 20.538086 13 (A2')--O -7.258498 20.549192 14 (E')--O -7.258485 20.551195 15 (E')--O -7.258485 20.551195 16 (E")--O -7.256811 20.552136 17 (E")--O -7.256811 20.552136 18 (A2")--O -7.256810 20.552079 19 (A1')--O -6.789024 15.708254 20 (E')--O -4.952873 14.726433 21 (E')--O -4.952873 14.726433 22 (A2")--O -4.952170 14.718611 23 (A1')--O -1.243380 3.567398 24 (A2")--O -1.227117 3.750950 25 (A1')--O -0.905410 2.984895 26 (E')--O -0.874857 3.030876 27 (E')--O -0.874857 3.030876 28 (A1')--O -0.669112 3.149689 29 (A2")--O -0.568423 3.058968 30 (E')--O -0.534438 2.452792 31 (E')--O -0.534438 2.452792 32 (E")--O -0.479060 2.776500 33 (E")--O -0.479060 2.776500 34 (A1')--O -0.442254 2.955879 35 (E')--O -0.406998 3.107695 36 (E')--O -0.406998 3.107695 37 (E')--O -0.382228 2.300698 38 (E')--O -0.382228 2.300698 39 (A2")--O -0.363097 2.433527 40 (A2')--O -0.355350 2.468586 41 (E")--O -0.344374 2.742780 42 (E")--O -0.344374 2.742780 43 (A1')--V -0.097004 3.695994 44 (E')--V -0.028443 2.690714 45 (E')--V -0.028443 2.690714 46 (A2")--V 0.121855 2.733175 47 (E')--V 0.217755 1.836014 48 (E')--V 0.217755 1.836014 49 (A1')--V 0.238947 1.826262 50 (E')--V 0.344077 2.327299 51 (E')--V 0.344077 2.327299 52 (A2")--V 0.351169 3.063133 53 (A1')--V 0.382958 2.574889 54 (E')--V 0.435245 2.490526 55 (E')--V 0.435245 2.490526 56 (E")--V 0.446356 3.032656 57 (E")--V 0.446356 3.032656 58 (A2")--V 0.474922 2.787630 59 (E")--V 0.492433 2.132167 60 (E")--V 0.492433 2.132167 61 (A2')--V 0.498836 2.751422 62 (E')--V 0.546258 2.588199 63 (E')--V 0.546258 2.588199 64 (A1')--V 0.631176 2.468008 65 (E')--V 0.664223 2.820728 66 (E')--V 0.664223 2.820728 67 (A1')--V 0.785944 2.786452 68 (A2')--V 0.803589 2.660434 69 (E')--V 0.824319 2.649288 70 (E')--V 0.824319 2.649288 71 (E")--V 0.826383 2.625757 72 (E")--V 0.826383 2.625757 73 (A1")--V 0.826949 2.625010 74 (A1')--V 0.851884 2.874180 75 (E")--V 0.883985 2.649765 76 (E")--V 0.883985 2.649765 77 (A2")--V 0.929692 2.867806 78 (E')--V 0.983660 2.874338 79 (E')--V 0.983660 2.874338 80 (A1')--V 1.181591 3.845788 81 (E')--V 1.212469 3.110098 82 (E')--V 1.212469 3.110098 83 (E")--V 1.277538 4.406319 84 (E")--V 1.277538 4.406319 85 (A2")--V 1.292097 3.964794 86 (A1')--V 1.298967 3.706501 87 (E')--V 1.347985 4.595825 88 (E')--V 1.347985 4.595825 89 (A1')--V 1.670022 3.110053 90 (E")--V 1.804566 2.829822 91 (E")--V 1.804566 2.829822 92 (E')--V 1.830160 3.094488 93 (E')--V 1.830160 3.094488 94 (E')--V 1.867212 3.005289 95 (E')--V 1.867212 3.005289 96 (A2")--V 1.894038 3.471821 97 (E")--V 2.060537 3.368922 98 (E")--V 2.060537 3.368922 99 (A2")--V 2.549609 5.802511 100 (A1')--V 2.781164 6.892181 101 (A1')--V 3.539186 9.368696 102 (A1')--V 3.943915 11.701271 103 (E')--V 4.225969 14.839327 104 (E')--V 4.225969 14.839327 105 (A1')--V 4.272060 14.704120 106 (A2")--V 4.855230 13.753711 Total kinetic energy from orbitals= 1.915081745978D+03 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/402309/Gau-26635.EIn" output file "/scratch/webmo-13362/402309/Gau-26635.EOu" message file "/scratch/webmo-13362/402309/Gau-26635.EMs" fchk file "/scratch/webmo-13362/402309/Gau-26635.EFC" mat. el file "/scratch/webmo-13362/402309/Gau-26635.EUF" Writing Wrt12E file "/scratch/webmo-13362/402309/Gau-26635.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 (ax,ax) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 P 1 s Cor( 1s) 2.00000 -75.05616 2 P 1 s Cor( 2s) 1.99999 -9.08210 3 P 1 s Val( 3s) 1.07599 -0.48464 4 P 1 s Ryd( 4s) 0.00266 0.36850 5 P 1 s Ryd( 5s) 0.00002 3.42531 6 P 1 px Cor( 2p) 1.99999 -4.95283 7 P 1 px Val( 3p) 0.74963 -0.22588 8 P 1 px Ryd( 4p) 0.01725 0.30146 9 P 1 py Cor( 2p) 1.99999 -4.95283 10 P 1 py Val( 3p) 0.74963 -0.22588 11 P 1 py Ryd( 4p) 0.01725 0.30146 12 P 1 pz Cor( 2p) 1.99999 -4.95212 13 P 1 pz Val( 3p) 0.46934 -0.05750 14 P 1 pz Ryd( 4p) 0.01616 0.36805 15 P 1 dxy Ryd( 3d) 0.02694 0.64324 16 P 1 dxz Ryd( 3d) 0.01891 0.62573 17 P 1 dyz Ryd( 3d) 0.01891 0.62573 18 P 1 dx2y2 Ryd( 3d) 0.02694 0.64324 19 P 1 dz2 Ryd( 3d) 0.03542 0.99574 20 Cl 2 s Cor( 1s) 2.00000 -101.51272 21 Cl 2 s Cor( 2s) 1.99999 -9.57457 22 Cl 2 s Val( 3s) 1.89584 -0.79124 23 Cl 2 s Ryd( 4s) 0.00142 0.68727 24 Cl 2 s Ryd( 5s) 0.00002 4.20728 25 Cl 2 px Cor( 2p) 2.00000 -7.25847 26 Cl 2 px Val( 3p) 1.90840 -0.35935 27 Cl 2 px Ryd( 4p) 0.00024 0.49263 28 Cl 2 py Cor( 2p) 1.99999 -7.26713 29 Cl 2 py Val( 3p) 1.42903 -0.35849 30 Cl 2 py Ryd( 4p) 0.00133 0.52003 31 Cl 2 pz Cor( 2p) 2.00000 -7.25679 32 Cl 2 pz Val( 3p) 1.96612 -0.35628 33 Cl 2 pz Ryd( 4p) 0.00066 0.49848 34 Cl 2 dxy Ryd( 3d) 0.00213 0.86409 35 Cl 2 dxz Ryd( 3d) 0.00003 0.82731 36 Cl 2 dyz Ryd( 3d) 0.00186 0.86774 37 Cl 2 dx2y2 Ryd( 3d) 0.00469 0.94375 38 Cl 2 dz2 Ryd( 3d) 0.00202 0.87421 39 F 3 s Cor( 1s) 2.00000 -24.72748 40 F 3 s Val( 2s) 1.90702 -1.10874 41 F 3 s Ryd( 3s) 0.00196 1.75718 42 F 3 s Ryd( 4s) 0.00012 3.92154 43 F 3 px Val( 2p) 1.94991 -0.43941 44 F 3 px Ryd( 3p) 0.00028 1.29197 45 F 3 py Val( 2p) 1.94991 -0.43941 46 F 3 py Ryd( 3p) 0.00028 1.29197 47 F 3 pz Val( 2p) 1.74858 -0.47594 48 F 3 pz Ryd( 3p) 0.00027 1.84393 49 F 3 dxy Ryd( 3d) 0.00006 1.81662 50 F 3 dxz Ryd( 3d) 0.00227 1.89059 51 F 3 dyz Ryd( 3d) 0.00227 1.89059 52 F 3 dx2y2 Ryd( 3d) 0.00006 1.81662 53 F 3 dz2 Ryd( 3d) 0.00387 2.30613 54 F 4 s Cor( 1s) 2.00000 -24.72748 55 F 4 s Val( 2s) 1.90702 -1.10874 56 F 4 s Ryd( 3s) 0.00196 1.75718 57 F 4 s Ryd( 4s) 0.00012 3.92154 58 F 4 px Val( 2p) 1.94991 -0.43941 59 F 4 px Ryd( 3p) 0.00028 1.29197 60 F 4 py Val( 2p) 1.94991 -0.43941 61 F 4 py Ryd( 3p) 0.00028 1.29197 62 F 4 pz Val( 2p) 1.74858 -0.47594 63 F 4 pz Ryd( 3p) 0.00027 1.84393 64 F 4 dxy Ryd( 3d) 0.00006 1.81662 65 F 4 dxz Ryd( 3d) 0.00227 1.89059 66 F 4 dyz Ryd( 3d) 0.00227 1.89059 67 F 4 dx2y2 Ryd( 3d) 0.00006 1.81662 68 F 4 dz2 Ryd( 3d) 0.00387 2.30613 69 Cl 5 s Cor( 1s) 2.00000 -101.51272 70 Cl 5 s Cor( 2s) 1.99999 -9.57457 71 Cl 5 s Val( 3s) 1.89584 -0.79124 72 Cl 5 s Ryd( 4s) 0.00142 0.68727 73 Cl 5 s Ryd( 5s) 0.00002 4.20728 74 Cl 5 px Cor( 2p) 1.99999 -7.26496 75 Cl 5 px Val( 3p) 1.54887 -0.35870 76 Cl 5 px Ryd( 4p) 0.00106 0.51318 77 Cl 5 py Cor( 2p) 1.99999 -7.26063 78 Cl 5 py Val( 3p) 1.78856 -0.35913 79 Cl 5 py Ryd( 4p) 0.00051 0.49948 80 Cl 5 pz Cor( 2p) 2.00000 -7.25679 81 Cl 5 pz Val( 3p) 1.96612 -0.35628 82 Cl 5 pz Ryd( 4p) 0.00066 0.49848 83 Cl 5 dxy Ryd( 3d) 0.00405 0.92383 84 Cl 5 dxz Ryd( 3d) 0.00141 0.85763 85 Cl 5 dyz Ryd( 3d) 0.00049 0.83741 86 Cl 5 dx2y2 Ryd( 3d) 0.00277 0.88400 87 Cl 5 dz2 Ryd( 3d) 0.00202 0.87421 88 Cl 6 s Cor( 1s) 2.00000 -101.51272 89 Cl 6 s Cor( 2s) 1.99999 -9.57457 90 Cl 6 s Val( 3s) 1.89584 -0.79124 91 Cl 6 s Ryd( 4s) 0.00142 0.68727 92 Cl 6 s Ryd( 5s) 0.00002 4.20728 93 Cl 6 px Cor( 2p) 1.99999 -7.26496 94 Cl 6 px Val( 3p) 1.54887 -0.35870 95 Cl 6 px Ryd( 4p) 0.00106 0.51318 96 Cl 6 py Cor( 2p) 1.99999 -7.26063 97 Cl 6 py Val( 3p) 1.78856 -0.35913 98 Cl 6 py Ryd( 4p) 0.00051 0.49948 99 Cl 6 pz Cor( 2p) 2.00000 -7.25679 100 Cl 6 pz Val( 3p) 1.96612 -0.35628 101 Cl 6 pz Ryd( 4p) 0.00066 0.49848 102 Cl 6 dxy Ryd( 3d) 0.00405 0.92383 103 Cl 6 dxz Ryd( 3d) 0.00141 0.85763 104 Cl 6 dyz Ryd( 3d) 0.00049 0.83741 105 Cl 6 dx2y2 Ryd( 3d) 0.00277 0.88400 106 Cl 6 dz2 Ryd( 3d) 0.00202 0.87421 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- P 1 1.77497 9.99996 3.04460 0.18047 13.22503 Cl 2 -0.21376 9.99998 7.19938 0.01440 17.21376 F 3 -0.56685 2.00000 7.55542 0.01143 9.56685 F 4 -0.56685 2.00000 7.55542 0.01143 9.56685 Cl 5 -0.21376 9.99998 7.19938 0.01440 17.21376 Cl 6 -0.21376 9.99998 7.19938 0.01440 17.21376 ==================================================================== * Total * 0.00000 43.99989 39.75359 0.24652 84.00000 Natural Population --------------------------------------------------------- Core 43.99989 ( 99.9997% of 44) Valence 39.75359 ( 99.3840% of 40) Natural Minimal Basis 83.75348 ( 99.7065% of 84) Natural Rydberg Basis 0.24652 ( 0.2935% of 84) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- P 1 [core]3s( 1.08)3p( 1.97)3d( 0.13)4p( 0.05) Cl 2 [core]3s( 1.90)3p( 5.30)3d( 0.01) F 3 [core]2s( 1.91)2p( 5.65)3d( 0.01) F 4 [core]2s( 1.91)2p( 5.65)3d( 0.01) Cl 5 [core]3s( 1.90)3p( 5.30)3d( 0.01) Cl 6 [core]3s( 1.90)3p( 5.30)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 82.97796 1.02204 22 5 0 15 0 5 2 2 1.75 82.97796 1.02204 22 5 0 15 0 5 3 2 1.67 82.68975 1.31025 22 3 0 17 0 4 4 2 1.42 82.68975 1.31025 22 3 0 17 0 4 5 2 1.90 82.97796 1.02204 22 5 0 15 0 5 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 43.99989 (100.000% of 44) Valence Lewis 38.97807 ( 97.445% of 40) ================== ============================= Total Lewis 82.97796 ( 98.783% of 84) ----------------------------------------------------- Valence non-Lewis 0.84905 ( 1.011% of 84) Rydberg non-Lewis 0.17299 ( 0.206% of 84) ================== ============================= Total non-Lewis 1.02204 ( 1.217% 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. (1.99999) CR ( 3) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.99999) CR ( 4) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99999) CR ( 5) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (2.00000) CR ( 1)Cl 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99999) CR ( 2)Cl 2 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (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. (1.99999) CR ( 4)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (2.00000) CR ( 5)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (2.00000) CR ( 1) F 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (2.00000) CR ( 1) 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 13. (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 14. (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 15. (1.99999) CR ( 3)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (1.99999) 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 17. (2.00000) 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 18. (2.00000) CR ( 1)Cl 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99999) CR ( 2)Cl 6 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99999) CR ( 3)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99999) CR ( 4)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (2.00000) CR ( 5)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.98841) LP ( 1)Cl 2 s( 85.72%)p 0.17( 14.27%)d 0.00( 0.01%) 0.0000 0.0000 0.9259 0.0003 0.0007 0.0000 0.0000 0.0000 0.0000 0.3777 -0.0067 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0068 0.0030 24. (1.96713) LP ( 2)Cl 2 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0068 0.0000 0.0000 -0.0217 0.0000 0.0000 25. (1.91030) LP ( 3)Cl 2 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0087 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0304 0.0000 0.0000 0.0000 0.0000 26. (1.98040) LP ( 1) F 3 s( 75.74%)p 0.32( 24.25%)d 0.00( 0.01%) 0.0000 0.8703 -0.0047 -0.0012 0.0000 0.0000 0.0000 0.0000 0.4924 -0.0051 0.0000 0.0000 0.0000 0.0000 -0.0108 27. (1.95214) LP ( 2) F 3 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.9994 0.0021 0.0000 0.0000 0.0000 0.0000 0.0007 -0.0337 0.0000 0.0000 0.0000 28. (1.95214) LP ( 3) F 3 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0021 0.0000 0.0000 0.0000 0.0000 -0.0337 0.0007 0.0000 29. (1.98040) LP ( 1) F 4 s( 75.74%)p 0.32( 24.25%)d 0.00( 0.01%) 0.0000 0.8703 -0.0047 -0.0012 0.0000 0.0000 0.0000 0.0000 -0.4924 0.0051 0.0000 0.0000 0.0000 0.0000 -0.0108 30. (1.95214) LP ( 2) F 4 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.9994 0.0021 0.0000 0.0000 0.0000 0.0000 0.0007 0.0337 0.0000 0.0000 0.0000 31. (1.95214) LP ( 3) F 4 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0021 0.0000 0.0000 0.0000 0.0000 0.0337 0.0007 0.0000 32. (1.98841) LP ( 1)Cl 5 s( 85.72%)p 0.17( 14.27%)d 0.00( 0.01%) 0.0000 0.0000 0.9259 0.0003 0.0007 0.0000 0.3271 -0.0058 0.0000 -0.1889 0.0033 0.0000 0.0000 0.0000 0.0059 0.0000 0.0000 -0.0034 0.0030 33. (1.96713) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0068 0.0000 -0.0188 0.0108 0.0000 0.0000 34. (1.91030) LP ( 3)Cl 5 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4998 0.0043 0.0000 0.8656 0.0075 0.0000 0.0000 0.0000 -0.0152 0.0000 0.0000 -0.0263 0.0000 35. (1.98841) LP ( 1)Cl 6 s( 85.72%)p 0.17( 14.27%)d 0.00( 0.01%) 0.0000 0.0000 0.9259 0.0003 0.0007 0.0000 -0.3271 0.0058 0.0000 -0.1889 0.0033 0.0000 0.0000 0.0000 -0.0059 0.0000 0.0000 -0.0034 0.0030 36. (1.96713) LP ( 2)Cl 6 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0068 0.0000 0.0188 0.0108 0.0000 0.0000 37. (1.91030) LP ( 3)Cl 6 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4998 -0.0043 0.0000 0.8656 0.0075 0.0000 0.0000 0.0000 0.0152 0.0000 0.0000 -0.0263 0.0000 38. (1.92489) BD ( 1) P 1-Cl 2 ( 33.11%) 0.5754* P 1 s( 21.43%)p 3.05( 65.32%)d 0.62( 13.25%) 0.0000 0.0000 0.4626 0.0140 -0.0084 0.0000 0.0000 0.0000 0.0000 0.8063 0.0559 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1160 -0.3451 ( 66.89%) 0.8179*Cl 2 s( 14.24%)p 5.99( 85.26%)d 0.04( 0.50%) 0.0000 0.0000 0.3773 -0.0077 -0.0026 0.0000 0.0000 0.0000 0.0000 -0.9230 0.0250 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0597 -0.0381 39. (1.91827) BD ( 1) P 1- F 3 ( 13.69%) 0.3700* P 1 s( 17.96%)p 2.78( 50.00%)d 1.78( 32.04%) 0.0000 0.0000 0.4231 -0.0195 0.0155 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7068 0.0208 0.0000 0.0000 0.0000 0.0000 0.5660 ( 86.31%) 0.9290* F 3 s( 24.25%)p 3.12( 75.54%)d 0.01( 0.22%) 0.0000 0.4924 0.0021 0.0027 0.0000 0.0000 0.0000 0.0000 -0.8691 0.0047 0.0000 0.0000 0.0000 0.0000 0.0468 40. (1.91827) BD ( 1) P 1- F 4 ( 13.69%) 0.3700* P 1 s( 17.96%)p 2.78( 50.00%)d 1.78( 32.04%) 0.0000 0.0000 0.4231 -0.0195 0.0155 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7068 -0.0208 0.0000 0.0000 0.0000 0.0000 0.5660 ( 86.31%) 0.9290* F 4 s( 24.25%)p 3.12( 75.54%)d 0.01( 0.22%) 0.0000 0.4924 0.0021 0.0027 0.0000 0.0000 0.0000 0.0000 0.8691 -0.0047 0.0000 0.0000 0.0000 0.0000 0.0468 41. (1.92489) BD ( 1) P 1-Cl 5 ( 33.11%) 0.5754* P 1 s( 21.43%)p 3.05( 65.32%)d 0.62( 13.25%) 0.0000 0.0000 0.4626 0.0140 -0.0084 0.0000 0.6983 0.0484 0.0000 -0.4031 -0.0280 0.0000 0.0000 0.0000 -0.1005 0.0000 0.0000 0.0580 -0.3451 ( 66.89%) 0.8179*Cl 5 s( 14.24%)p 5.99( 85.26%)d 0.04( 0.50%) 0.0000 0.0000 0.3773 -0.0077 -0.0026 0.0000 -0.7993 0.0217 0.0000 0.4615 -0.0125 0.0000 0.0000 0.0000 -0.0517 0.0000 0.0000 0.0299 -0.0381 42. (1.92489) BD ( 1) P 1-Cl 6 ( 33.11%) 0.5754* P 1 s( 21.43%)p 3.05( 65.32%)d 0.62( 13.25%) 0.0000 0.0000 0.4626 0.0140 -0.0084 0.0000 -0.6983 -0.0484 0.0000 -0.4031 -0.0280 0.0000 0.0000 0.0000 0.1005 0.0000 0.0000 0.0580 -0.3451 ( 66.89%) 0.8179*Cl 6 s( 14.24%)p 5.99( 85.26%)d 0.04( 0.50%) 0.0000 0.0000 0.3773 -0.0077 -0.0026 0.0000 0.7993 -0.0217 0.0000 0.4615 -0.0125 0.0000 0.0000 0.0000 0.0517 0.0000 0.0000 0.0299 -0.0381 ---------------- non-Lewis ---------------------------------------------------- 43. (0.16861) BD*( 1) P 1-Cl 2 ( 66.89%) 0.8179* P 1 s( 21.43%)p 3.05( 65.32%)d 0.62( 13.25%) 0.0000 0.0000 0.4626 0.0140 -0.0084 0.0000 0.0000 0.0000 0.0000 0.8063 0.0559 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1160 -0.3451 ( 33.11%) -0.5754*Cl 2 s( 14.24%)p 5.99( 85.26%)d 0.04( 0.50%) 0.0000 0.0000 0.3773 -0.0077 -0.0026 0.0000 0.0000 0.0000 0.0000 -0.9230 0.0250 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0597 -0.0381 44. (0.17161) BD*( 1) P 1- F 3 ( 86.31%) 0.9290* P 1 s( 17.96%)p 2.78( 50.00%)d 1.78( 32.04%) 0.0000 0.0000 0.4231 -0.0195 0.0155 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7068 0.0208 0.0000 0.0000 0.0000 0.0000 0.5660 ( 13.69%) -0.3700* F 3 s( 24.25%)p 3.12( 75.54%)d 0.01( 0.22%) 0.0000 0.4924 0.0021 0.0027 0.0000 0.0000 0.0000 0.0000 -0.8691 0.0047 0.0000 0.0000 0.0000 0.0000 0.0468 45. (0.17161) BD*( 1) P 1- F 4 ( 86.31%) 0.9290* P 1 s( 17.96%)p 2.78( 50.00%)d 1.78( 32.04%) 0.0000 0.0000 0.4231 -0.0195 0.0155 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7068 -0.0208 0.0000 0.0000 0.0000 0.0000 0.5660 ( 13.69%) -0.3700* F 4 s( 24.25%)p 3.12( 75.54%)d 0.01( 0.22%) 0.0000 0.4924 0.0021 0.0027 0.0000 0.0000 0.0000 0.0000 0.8691 -0.0047 0.0000 0.0000 0.0000 0.0000 0.0468 46. (0.16861) BD*( 1) P 1-Cl 5 ( 66.89%) 0.8179* P 1 s( 21.43%)p 3.05( 65.32%)d 0.62( 13.25%) 0.0000 0.0000 0.4626 0.0140 -0.0084 0.0000 0.6983 0.0484 0.0000 -0.4031 -0.0280 0.0000 0.0000 0.0000 -0.1005 0.0000 0.0000 0.0580 -0.3451 ( 33.11%) -0.5754*Cl 5 s( 14.24%)p 5.99( 85.26%)d 0.04( 0.50%) 0.0000 0.0000 0.3773 -0.0077 -0.0026 0.0000 -0.7993 0.0217 0.0000 0.4615 -0.0125 0.0000 0.0000 0.0000 -0.0517 0.0000 0.0000 0.0299 -0.0381 47. (0.16861) BD*( 1) P 1-Cl 6 ( 66.89%) 0.8179* P 1 s( 21.43%)p 3.05( 65.32%)d 0.62( 13.25%) 0.0000 0.0000 0.4626 0.0140 -0.0084 0.0000 -0.6983 -0.0484 0.0000 -0.4031 -0.0280 0.0000 0.0000 0.0000 0.1005 0.0000 0.0000 0.0580 -0.3451 ( 33.11%) -0.5754*Cl 6 s( 14.24%)p 5.99( 85.26%)d 0.04( 0.50%) 0.0000 0.0000 0.3773 -0.0077 -0.0026 0.0000 0.7993 -0.0217 0.0000 0.4615 -0.0125 0.0000 0.0000 0.0000 0.0517 0.0000 0.0000 0.0299 -0.0381 48. (0.04280) RY ( 1) P 1 s( 0.00%)p 1.00( 40.48%)d 1.47( 59.52%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1538 -0.6174 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7715 0.0000 0.0000 0.0000 0.0000 49. (0.04280) RY ( 2) P 1 s( 0.00%)p 1.00( 40.48%)d 1.47( 59.52%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1538 -0.6174 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7715 0.0000 50. (0.01891) 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 0.0000 0.0000 1.0000 0.0000 0.0000 51. (0.01891) 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 0.0000 1.0000 0.0000 0.0000 0.0000 52. (0.01729) RY ( 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 0.0000 -0.0295 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 53. (0.00509) RY ( 6) P 1 s( 0.00%)p 1.00( 61.54%)d 0.63( 38.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0349 0.7837 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6202 0.0000 54. (0.00509) RY ( 7) P 1 s( 0.00%)p 1.00( 61.54%)d 0.63( 38.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0349 0.7837 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6202 0.0000 0.0000 0.0000 0.0000 55. (0.00264) RY ( 8) P 1 s( 99.87%)p 0.00( 0.00%)d 0.00( 0.13%) 0.0000 0.0000 -0.0029 0.9992 0.0137 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 0.0363 56. (0.00000) RY ( 9) P 1 s( 99.93%)p 0.00( 0.00%)d 0.00( 0.07%) 57. (0.00224) RY ( 1)Cl 2 s( 65.32%)p 0.48( 31.60%)d 0.05( 3.08%) 0.0000 0.0000 0.0075 0.8082 -0.0011 0.0000 0.0000 0.0000 0.0000 -0.0321 -0.5612 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1274 0.1206 58. (0.00115) RY ( 2)Cl 2 s( 0.00%)p 1.00( 26.42%)d 2.79( 73.58%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0221 -0.5135 0.0000 0.0000 0.8578 0.0000 0.0000 59. (0.00044) RY ( 3)Cl 2 s( 0.00%)p 1.00( 16.64%)d 5.01( 83.36%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0242 0.4072 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9130 0.0000 0.0000 0.0000 0.0000 60. (0.00036) RY ( 4)Cl 2 s( 0.00%)p 1.00( 73.63%)d 0.36( 26.37%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0053 0.8581 0.0000 0.0000 0.5135 0.0000 0.0000 61. (0.00014) RY ( 5)Cl 2 s( 8.22%)p 1.32( 10.88%)d 9.84( 80.90%) 0.0000 0.0000 -0.0079 0.2865 -0.0094 0.0000 0.0000 0.0000 0.0000 0.0357 0.3279 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7827 0.4432 62. (0.00009) RY ( 6)Cl 2 s( 5.92%)p 0.31( 1.82%)d15.58( 92.25%) 63. (0.00003) 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( 83.45%)d 0.20( 16.55%) 65. (0.00001) RY ( 9)Cl 2 s( 39.84%)p 1.10( 43.80%)d 0.41( 16.35%) 66. (0.00000) RY (10)Cl 2 s( 80.72%)p 0.15( 12.37%)d 0.09( 6.91%) 67. (0.00207) RY ( 1) F 3 s( 89.71%)p 0.11( 9.59%)d 0.01( 0.69%) 0.0000 0.0033 0.9466 -0.0328 0.0000 0.0000 0.0000 0.0000 -0.0021 -0.3097 0.0000 0.0000 0.0000 0.0000 -0.0831 68. (0.00029) RY ( 2) F 3 s( 0.00%)p 1.00( 92.33%)d 0.08( 7.67%) 0.0000 0.0000 0.0000 0.0000 -0.0052 0.9609 0.0000 0.0000 0.0000 0.0000 -0.2587 -0.0987 0.0000 0.0000 0.0000 69. (0.00029) RY ( 3) F 3 s( 0.00%)p 1.00( 92.33%)d 0.08( 7.67%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0052 0.9609 0.0000 0.0000 0.0000 0.0000 -0.0987 -0.2587 0.0000 70. (0.00014) RY ( 4) F 3 s( 71.43%)p 0.11( 7.95%)d 0.29( 20.61%) 0.0000 0.0068 0.0814 0.8412 0.0000 0.0000 0.0000 0.0000 -0.0163 0.2815 0.0000 0.0000 0.0000 0.0000 -0.4540 71. (0.00008) RY ( 5) F 3 s( 0.00%)p 1.00( 5.36%)d17.64( 94.64%) 72. (0.00008) RY ( 6) F 3 s( 0.00%)p 1.00( 5.36%)d17.64( 94.64%) 73. (0.00002) RY ( 7) F 3 s( 0.00%)p 1.00( 2.42%)d40.40( 97.58%) 74. (0.00002) RY ( 8) F 3 s( 0.00%)p 1.00( 2.42%)d40.40( 97.58%) 75. (0.00002) RY ( 9) F 3 s( 11.02%)p 2.59( 28.55%)d 5.48( 60.43%) 76. (0.00000) RY (10) F 3 s( 27.85%)p 1.94( 54.12%)d 0.65( 18.03%) 77. (0.00207) RY ( 1) F 4 s( 89.71%)p 0.11( 9.59%)d 0.01( 0.69%) 0.0000 0.0033 0.9466 -0.0328 0.0000 0.0000 0.0000 0.0000 0.0021 0.3097 0.0000 0.0000 0.0000 0.0000 -0.0831 78. (0.00029) RY ( 2) F 4 s( 0.00%)p 1.00( 92.33%)d 0.08( 7.67%) 0.0000 0.0000 0.0000 0.0000 -0.0052 0.9609 0.0000 0.0000 0.0000 0.0000 -0.2587 0.0987 0.0000 0.0000 0.0000 79. (0.00029) RY ( 3) F 4 s( 0.00%)p 1.00( 92.33%)d 0.08( 7.67%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0052 0.9609 0.0000 0.0000 0.0000 0.0000 0.0987 -0.2587 0.0000 80. (0.00014) RY ( 4) F 4 s( 71.43%)p 0.11( 7.95%)d 0.29( 20.61%) 0.0000 0.0068 0.0814 0.8412 0.0000 0.0000 0.0000 0.0000 0.0163 -0.2815 0.0000 0.0000 0.0000 0.0000 -0.4540 81. (0.00008) RY ( 5) F 4 s( 0.00%)p 1.00( 5.36%)d17.64( 94.64%) 82. (0.00008) RY ( 6) F 4 s( 0.00%)p 1.00( 5.36%)d17.64( 94.64%) 83. (0.00002) RY ( 7) F 4 s( 0.00%)p 1.00( 2.42%)d40.40( 97.58%) 84. (0.00002) RY ( 8) F 4 s( 0.00%)p 1.00( 2.42%)d40.40( 97.58%) 85. (0.00002) RY ( 9) F 4 s( 11.02%)p 2.59( 28.55%)d 5.48( 60.43%) 86. (0.00000) RY (10) F 4 s( 27.85%)p 1.94( 54.12%)d 0.65( 18.03%) 87. (0.00224) RY ( 1)Cl 5 s( 65.32%)p 0.48( 31.60%)d 0.05( 3.08%) 0.0000 0.0000 0.0075 0.8082 -0.0011 0.0000 -0.0278 -0.4860 0.0000 0.0160 0.2806 0.0000 0.0000 0.0000 0.1103 0.0000 0.0000 -0.0637 0.1206 88. (0.00115) RY ( 2)Cl 5 s( 0.00%)p 1.00( 26.42%)d 2.79( 73.58%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0221 -0.5135 0.0000 0.7429 -0.4289 0.0000 0.0000 89. (0.00044) RY ( 3)Cl 5 s( 0.00%)p 1.00( 16.64%)d 5.01( 83.36%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0121 0.2036 0.0000 0.0210 0.3526 0.0000 0.0000 0.0000 0.4565 0.0000 0.0000 0.7907 0.0000 90. (0.00036) RY ( 4)Cl 5 s( 0.00%)p 1.00( 73.63%)d 0.36( 26.37%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0053 0.8581 0.0000 0.4447 -0.2568 0.0000 0.0000 91. (0.00014) RY ( 5)Cl 5 s( 8.22%)p 1.32( 10.88%)d 9.84( 80.90%) 0.0000 0.0000 -0.0079 0.2865 -0.0094 0.0000 0.0309 0.2840 0.0000 -0.0178 -0.1640 0.0000 0.0000 0.0000 -0.6778 0.0000 0.0000 0.3913 0.4432 92. (0.00009) RY ( 6)Cl 5 s( 5.92%)p 0.31( 1.82%)d15.58( 92.25%) 93. (0.00003) RY ( 7)Cl 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 94. (0.00003) RY ( 8)Cl 5 s( 0.00%)p 1.00( 83.45%)d 0.20( 16.55%) 95. (0.00001) RY ( 9)Cl 5 s( 39.84%)p 1.10( 43.80%)d 0.41( 16.35%) 96. (0.00000) RY (10)Cl 5 s( 80.72%)p 0.15( 12.37%)d 0.09( 6.91%) 97. (0.00224) RY ( 1)Cl 6 s( 65.32%)p 0.48( 31.60%)d 0.05( 3.08%) 0.0000 0.0000 0.0075 0.8082 -0.0011 0.0000 0.0278 0.4860 0.0000 0.0160 0.2806 0.0000 0.0000 0.0000 -0.1103 0.0000 0.0000 -0.0637 0.1206 98. (0.00115) RY ( 2)Cl 6 s( 0.00%)p 1.00( 26.42%)d 2.79( 73.58%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0221 0.5135 0.0000 0.7429 0.4289 0.0000 0.0000 99. (0.00044) RY ( 3)Cl 6 s( 0.00%)p 1.00( 16.64%)d 5.01( 83.36%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0121 -0.2036 0.0000 0.0210 0.3526 0.0000 0.0000 0.0000 -0.4565 0.0000 0.0000 0.7907 0.0000 100. (0.00036) RY ( 4)Cl 6 s( 0.00%)p 1.00( 73.63%)d 0.36( 26.37%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0053 0.8581 0.0000 -0.4447 -0.2568 0.0000 0.0000 101. (0.00014) RY ( 5)Cl 6 s( 8.22%)p 1.32( 10.88%)d 9.84( 80.90%) 0.0000 0.0000 -0.0079 0.2865 -0.0094 0.0000 -0.0309 -0.2840 0.0000 -0.0178 -0.1640 0.0000 0.0000 0.0000 0.6778 0.0000 0.0000 0.3913 0.4432 102. (0.00009) RY ( 6)Cl 6 s( 5.92%)p 0.31( 1.82%)d15.58( 92.25%) 103. (0.00003) RY ( 7)Cl 6 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 104. (0.00003) RY ( 8)Cl 6 s( 0.00%)p 1.00( 83.45%)d 0.20( 16.55%) 105. (0.00001) RY ( 9)Cl 6 s( 39.84%)p 1.10( 43.80%)d 0.41( 16.35%) 106. (0.00000) RY (10)Cl 6 s( 80.72%)p 0.15( 12.37%)d 0.09( 6.91%) 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 -- -- 177.1 270.0 -- -- -- -- 25. LP ( 3)Cl 2 -- -- 90.0 184.2 -- -- -- -- 27. LP ( 2) F 3 -- -- 90.3 0.0 -- -- -- -- 28. LP ( 3) F 3 -- -- 90.3 270.0 -- -- -- -- 30. LP ( 2) F 4 -- -- 89.7 180.0 -- -- -- -- 31. LP ( 3) F 4 -- -- 89.7 270.0 -- -- -- -- 33. LP ( 2)Cl 5 -- -- 177.1 150.0 -- -- -- -- 34. LP ( 3)Cl 5 -- -- 90.0 235.8 -- -- -- -- 36. LP ( 2)Cl 6 -- -- 177.1 30.0 -- -- -- -- 37. LP ( 3)Cl 6 -- -- 90.0 304.2 -- -- -- -- 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-Cl 5 0.93 0.80 0.024 23. LP ( 1)Cl 2 47. BD*( 1) P 1-Cl 6 0.93 0.80 0.024 23. LP ( 1)Cl 2 49. RY ( 2) P 1 1.05 1.14 0.031 23. LP ( 1)Cl 2 53. RY ( 6) P 1 1.69 1.26 0.041 24. LP ( 2)Cl 2 44. BD*( 1) P 1- F 3 3.76 0.73 0.047 24. LP ( 2)Cl 2 45. BD*( 1) P 1- F 4 3.76 0.73 0.047 24. LP ( 2)Cl 2 50. RY ( 3) P 1 2.00 0.98 0.040 25. LP ( 3)Cl 2 46. BD*( 1) P 1-Cl 5 6.01 0.42 0.045 25. LP ( 3)Cl 2 47. BD*( 1) P 1-Cl 6 6.01 0.42 0.045 25. LP ( 3)Cl 2 48. RY ( 1) P 1 4.61 0.76 0.053 26. LP ( 1) F 3 45. BD*( 1) P 1- F 4 7.56 1.30 0.088 26. LP ( 1) F 3 52. RY ( 5) P 1 5.29 1.29 0.074 26. LP ( 1) F 3 55. RY ( 8) P 1 0.77 1.30 0.028 27. LP ( 2) F 3 46. BD*( 1) P 1-Cl 5 4.52 0.51 0.043 27. LP ( 2) F 3 47. BD*( 1) P 1-Cl 6 4.52 0.51 0.043 27. LP ( 2) F 3 48. RY ( 1) P 1 0.72 0.84 0.022 27. LP ( 2) F 3 51. RY ( 4) P 1 4.76 1.07 0.064 28. LP ( 3) F 3 43. BD*( 1) P 1-Cl 2 6.03 0.51 0.049 28. LP ( 3) F 3 46. BD*( 1) P 1-Cl 5 1.51 0.51 0.025 28. LP ( 3) F 3 47. BD*( 1) P 1-Cl 6 1.51 0.51 0.025 28. LP ( 3) F 3 49. RY ( 2) P 1 0.72 0.84 0.022 28. LP ( 3) F 3 50. RY ( 3) P 1 4.76 1.07 0.064 29. LP ( 1) F 4 44. BD*( 1) P 1- F 3 7.56 1.30 0.088 29. LP ( 1) F 4 52. RY ( 5) P 1 5.29 1.29 0.074 29. LP ( 1) F 4 55. RY ( 8) P 1 0.77 1.30 0.028 30. LP ( 2) F 4 46. BD*( 1) P 1-Cl 5 4.52 0.51 0.043 30. LP ( 2) F 4 47. BD*( 1) P 1-Cl 6 4.52 0.51 0.043 30. LP ( 2) F 4 48. RY ( 1) P 1 0.72 0.84 0.022 30. LP ( 2) F 4 51. RY ( 4) P 1 4.76 1.07 0.064 31. LP ( 3) F 4 43. BD*( 1) P 1-Cl 2 6.03 0.51 0.049 31. LP ( 3) F 4 46. BD*( 1) P 1-Cl 5 1.51 0.51 0.025 31. LP ( 3) F 4 47. BD*( 1) P 1-Cl 6 1.51 0.51 0.025 31. LP ( 3) F 4 49. RY ( 2) P 1 0.72 0.84 0.022 31. LP ( 3) F 4 50. RY ( 3) P 1 4.76 1.07 0.064 32. LP ( 1)Cl 5 43. BD*( 1) P 1-Cl 2 0.93 0.80 0.024 32. LP ( 1)Cl 5 47. BD*( 1) P 1-Cl 6 0.93 0.80 0.024 32. LP ( 1)Cl 5 48. RY ( 1) P 1 0.79 1.14 0.027 32. LP ( 1)Cl 5 54. RY ( 7) P 1 1.27 1.26 0.036 33. LP ( 2)Cl 5 44. BD*( 1) P 1- F 3 3.76 0.73 0.047 33. LP ( 2)Cl 5 45. BD*( 1) P 1- F 4 3.76 0.73 0.047 33. LP ( 2)Cl 5 51. RY ( 4) P 1 1.50 0.98 0.034 34. LP ( 3)Cl 5 43. BD*( 1) P 1-Cl 2 6.01 0.42 0.045 34. LP ( 3)Cl 5 47. BD*( 1) P 1-Cl 6 6.01 0.42 0.045 34. LP ( 3)Cl 5 48. RY ( 1) P 1 1.15 0.76 0.026 34. LP ( 3)Cl 5 49. RY ( 2) P 1 3.46 0.76 0.046 35. LP ( 1)Cl 6 43. BD*( 1) P 1-Cl 2 0.93 0.80 0.024 35. LP ( 1)Cl 6 46. BD*( 1) P 1-Cl 5 0.93 0.80 0.024 35. LP ( 1)Cl 6 48. RY ( 1) P 1 0.79 1.14 0.027 35. LP ( 1)Cl 6 54. RY ( 7) P 1 1.27 1.26 0.036 36. LP ( 2)Cl 6 44. BD*( 1) P 1- F 3 3.76 0.73 0.047 36. LP ( 2)Cl 6 45. BD*( 1) P 1- F 4 3.76 0.73 0.047 36. LP ( 2)Cl 6 51. RY ( 4) P 1 1.50 0.98 0.034 37. LP ( 3)Cl 6 43. BD*( 1) P 1-Cl 2 6.01 0.42 0.045 37. LP ( 3)Cl 6 46. BD*( 1) P 1-Cl 5 6.01 0.42 0.045 37. LP ( 3)Cl 6 48. RY ( 1) P 1 1.15 0.76 0.026 37. LP ( 3)Cl 6 49. RY ( 2) P 1 3.46 0.76 0.046 38. BD ( 1) P 1-Cl 2 43. BD*( 1) P 1-Cl 2 0.74 0.67 0.020 38. BD ( 1) P 1-Cl 2 44. BD*( 1) P 1- F 3 38.99 0.97 0.174 38. BD ( 1) P 1-Cl 2 45. BD*( 1) P 1- F 4 38.99 0.97 0.174 38. BD ( 1) P 1-Cl 2 46. BD*( 1) P 1-Cl 5 2.10 0.67 0.033 38. BD ( 1) P 1-Cl 2 47. BD*( 1) P 1-Cl 6 2.10 0.67 0.033 38. BD ( 1) P 1-Cl 2 67. RY ( 1) F 3 1.45 2.59 0.055 38. BD ( 1) P 1-Cl 2 75. RY ( 9) F 3 0.52 2.26 0.031 38. BD ( 1) P 1-Cl 2 76. RY (10) F 3 0.56 3.62 0.040 38. BD ( 1) P 1-Cl 2 77. RY ( 1) F 4 1.45 2.59 0.055 38. BD ( 1) P 1-Cl 2 85. RY ( 9) F 4 0.52 2.26 0.031 38. BD ( 1) P 1-Cl 2 86. RY (10) F 4 0.56 3.62 0.040 39. BD ( 1) P 1- F 3 43. BD*( 1) P 1-Cl 2 19.88 0.86 0.117 39. BD ( 1) P 1- F 3 44. BD*( 1) P 1- F 3 1.41 1.16 0.036 39. BD ( 1) P 1- F 3 45. BD*( 1) P 1- F 4 24.24 1.16 0.150 39. BD ( 1) P 1- F 3 46. BD*( 1) P 1-Cl 5 19.88 0.86 0.117 39. BD ( 1) P 1- F 3 47. BD*( 1) P 1-Cl 6 19.88 0.86 0.117 39. BD ( 1) P 1- F 3 67. RY ( 1) F 3 0.99 2.78 0.047 40. BD ( 1) P 1- F 4 43. BD*( 1) P 1-Cl 2 19.88 0.86 0.117 40. BD ( 1) P 1- F 4 44. BD*( 1) P 1- F 3 24.24 1.16 0.150 40. BD ( 1) P 1- F 4 45. BD*( 1) P 1- F 4 1.41 1.16 0.036 40. BD ( 1) P 1- F 4 46. BD*( 1) P 1-Cl 5 19.88 0.86 0.117 40. BD ( 1) P 1- F 4 47. BD*( 1) P 1-Cl 6 19.88 0.86 0.117 40. BD ( 1) P 1- F 4 77. RY ( 1) F 4 0.99 2.78 0.047 41. BD ( 1) P 1-Cl 5 43. BD*( 1) P 1-Cl 2 2.10 0.67 0.033 41. BD ( 1) P 1-Cl 5 44. BD*( 1) P 1- F 3 38.99 0.97 0.174 41. BD ( 1) P 1-Cl 5 45. BD*( 1) P 1- F 4 38.99 0.97 0.174 41. BD ( 1) P 1-Cl 5 46. BD*( 1) P 1-Cl 5 0.74 0.67 0.020 41. BD ( 1) P 1-Cl 5 47. BD*( 1) P 1-Cl 6 2.10 0.67 0.033 41. BD ( 1) P 1-Cl 5 67. RY ( 1) F 3 1.45 2.59 0.055 41. BD ( 1) P 1-Cl 5 75. RY ( 9) F 3 0.52 2.26 0.031 41. BD ( 1) P 1-Cl 5 76. RY (10) F 3 0.56 3.62 0.040 41. BD ( 1) P 1-Cl 5 77. RY ( 1) F 4 1.45 2.59 0.055 41. BD ( 1) P 1-Cl 5 85. RY ( 9) F 4 0.52 2.26 0.031 41. BD ( 1) P 1-Cl 5 86. RY (10) F 4 0.56 3.62 0.040 42. BD ( 1) P 1-Cl 6 43. BD*( 1) P 1-Cl 2 2.10 0.67 0.033 42. BD ( 1) P 1-Cl 6 44. BD*( 1) P 1- F 3 38.99 0.97 0.174 42. BD ( 1) P 1-Cl 6 45. BD*( 1) P 1- F 4 38.99 0.97 0.174 42. BD ( 1) P 1-Cl 6 46. BD*( 1) P 1-Cl 5 2.10 0.67 0.033 42. BD ( 1) P 1-Cl 6 47. BD*( 1) P 1-Cl 6 0.74 0.67 0.020 42. BD ( 1) P 1-Cl 6 67. RY ( 1) F 3 1.45 2.59 0.055 42. BD ( 1) P 1-Cl 6 75. RY ( 9) F 3 0.52 2.26 0.031 42. BD ( 1) P 1-Cl 6 76. RY (10) F 3 0.56 3.62 0.040 42. BD ( 1) P 1-Cl 6 77. RY ( 1) F 4 1.45 2.59 0.055 42. BD ( 1) P 1-Cl 6 85. RY ( 9) F 4 0.52 2.26 0.031 42. BD ( 1) P 1-Cl 6 86. RY (10) F 4 0.56 3.62 0.040 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (F2PCl3) ------ Lewis -------------------------------------- 1. CR ( 1) P 1 2.00000 -75.05616 2. CR ( 2) P 1 1.99999 -9.08210 3. CR ( 3) P 1 1.99999 -4.95283 4. CR ( 4) P 1 1.99999 -4.95283 5. CR ( 5) P 1 1.99999 -4.95212 6. CR ( 1)Cl 2 2.00000 -101.51272 7. CR ( 2)Cl 2 1.99999 -9.57457 8. CR ( 3)Cl 2 2.00000 -7.25847 9. CR ( 4)Cl 2 1.99999 -7.26713 10. CR ( 5)Cl 2 2.00000 -7.25679 11. CR ( 1) F 3 2.00000 -24.72748 12. CR ( 1) F 4 2.00000 -24.72748 13. CR ( 1)Cl 5 2.00000 -101.51272 14. CR ( 2)Cl 5 1.99999 -9.57457 15. CR ( 3)Cl 5 1.99999 -7.26496 16. CR ( 4)Cl 5 1.99999 -7.26063 17. CR ( 5)Cl 5 2.00000 -7.25679 18. CR ( 1)Cl 6 2.00000 -101.51272 19. CR ( 2)Cl 6 1.99999 -9.57457 20. CR ( 3)Cl 6 1.99999 -7.26496 21. CR ( 4)Cl 6 1.99999 -7.26063 22. CR ( 5)Cl 6 2.00000 -7.25679 23. LP ( 1)Cl 2 1.98841 -0.74065 53(v),49(v),46(v),47(v) 24. LP ( 2)Cl 2 1.96713 -0.35651 44(v),45(v),50(v) 25. LP ( 3)Cl 2 1.91030 -0.35947 46(v),47(v),48(v) 26. LP ( 1) F 3 1.98040 -0.92761 45(v),52(v),55(v) 27. LP ( 2) F 3 1.95214 -0.44104 51(v),46(v),47(v),48(v) 28. LP ( 3) F 3 1.95214 -0.44104 43(v),50(v),46(v),47(v) 49(v) 29. LP ( 1) F 4 1.98040 -0.92761 44(v),52(v),55(v) 30. LP ( 2) F 4 1.95214 -0.44104 51(v),46(v),47(v),48(v) 31. LP ( 3) F 4 1.95214 -0.44104 43(v),50(v),46(v),47(v) 49(v) 32. LP ( 1)Cl 5 1.98841 -0.74065 54(v),43(v),47(v),48(v) 33. LP ( 2)Cl 5 1.96713 -0.35651 44(v),45(v),51(v) 34. LP ( 3)Cl 5 1.91030 -0.35947 43(v),47(v),49(v),48(v) 35. LP ( 1)Cl 6 1.98841 -0.74065 54(v),43(v),46(v),48(v) 36. LP ( 2)Cl 6 1.96713 -0.35651 44(v),45(v),51(v) 37. LP ( 3)Cl 6 1.91030 -0.35947 43(v),46(v),49(v),48(v) 38. BD ( 1) P 1-Cl 2 1.92489 -0.60411 44(g),45(g),46(g),47(g) 67(v),77(v),43(g),76(v) 86(v),75(v),85(v) 39. BD ( 1) P 1- F 3 1.91827 -0.79494 45(g),43(g),46(g),47(g) 44(g),67(g) 40. BD ( 1) P 1- F 4 1.91827 -0.79494 44(g),43(g),46(g),47(g) 45(g),77(g) 41. BD ( 1) P 1-Cl 5 1.92489 -0.60411 44(g),45(g),43(g),47(g) 67(v),77(v),46(g),76(v) 86(v),75(v),85(v) 42. BD ( 1) P 1-Cl 6 1.92489 -0.60411 44(g),45(g),43(g),46(g) 67(v),77(v),47(g),76(v) 86(v),75(v),85(v) ------ non-Lewis ---------------------------------- 43. BD*( 1) P 1-Cl 2 0.16861 0.06434 44. BD*( 1) P 1- F 3 0.17161 0.36915 45. BD*( 1) P 1- F 4 0.17161 0.36915 46. BD*( 1) P 1-Cl 5 0.16861 0.06434 47. BD*( 1) P 1-Cl 6 0.16861 0.06434 48. RY ( 1) P 1 0.04280 0.39915 49. RY ( 2) P 1 0.04280 0.39915 50. RY ( 3) P 1 0.01891 0.62573 51. RY ( 4) P 1 0.01891 0.62573 52. RY ( 5) P 1 0.01729 0.36440 53. RY ( 6) P 1 0.00509 0.51756 54. RY ( 7) P 1 0.00509 0.51756 55. RY ( 8) P 1 0.00264 0.37137 56. RY ( 9) P 1 0.00000 3.42923 57. RY ( 1)Cl 2 0.00224 0.71915 58. RY ( 2)Cl 2 0.00115 0.84760 59. RY ( 3)Cl 2 0.00044 0.73326 60. RY ( 4)Cl 2 0.00036 0.51885 61. RY ( 5)Cl 2 0.00014 0.77339 62. RY ( 6)Cl 2 0.00009 1.12560 63. RY ( 7)Cl 2 0.00003 0.82731 64. RY ( 8)Cl 2 0.00003 0.62360 65. RY ( 9)Cl 2 0.00001 1.06959 66. RY (10)Cl 2 0.00000 3.53728 67. RY ( 1) F 3 0.00207 1.98440 68. RY ( 2) F 3 0.00029 1.35398 69. RY ( 3) F 3 0.00029 1.35398 70. RY ( 4) F 3 0.00014 3.17773 71. RY ( 5) F 3 0.00008 1.80917 72. RY ( 6) F 3 0.00008 1.80917 73. RY ( 7) F 3 0.00002 1.83767 74. RY ( 8) F 3 0.00002 1.83767 75. RY ( 9) F 3 0.00002 1.65222 76. RY (10) F 3 0.00000 3.01783 77. RY ( 1) F 4 0.00207 1.98440 78. RY ( 2) F 4 0.00029 1.35398 79. RY ( 3) F 4 0.00029 1.35398 80. RY ( 4) F 4 0.00014 3.17773 81. RY ( 5) F 4 0.00008 1.80917 82. RY ( 6) F 4 0.00008 1.80917 83. RY ( 7) F 4 0.00002 1.83767 84. RY ( 8) F 4 0.00002 1.83767 85. RY ( 9) F 4 0.00002 1.65222 86. RY (10) F 4 0.00000 3.01783 87. RY ( 1)Cl 5 0.00224 0.71915 88. RY ( 2)Cl 5 0.00115 0.84760 89. RY ( 3)Cl 5 0.00044 0.73326 90. RY ( 4)Cl 5 0.00036 0.51885 91. RY ( 5)Cl 5 0.00014 0.77339 92. RY ( 6)Cl 5 0.00009 1.12560 93. RY ( 7)Cl 5 0.00003 0.82731 94. RY ( 8)Cl 5 0.00003 0.62360 95. RY ( 9)Cl 5 0.00001 1.06959 96. RY (10)Cl 5 0.00000 3.53728 97. RY ( 1)Cl 6 0.00224 0.71915 98. RY ( 2)Cl 6 0.00115 0.84760 99. RY ( 3)Cl 6 0.00044 0.73326 100. RY ( 4)Cl 6 0.00036 0.51885 101. RY ( 5)Cl 6 0.00014 0.77339 102. RY ( 6)Cl 6 0.00009 1.12560 103. RY ( 7)Cl 6 0.00003 0.82731 104. RY ( 8)Cl 6 0.00003 0.62360 105. RY ( 9)Cl 6 0.00001 1.06959 106. RY (10)Cl 6 0.00000 3.53728 ------------------------------- Total Lewis 82.97796 ( 98.7833%) Valence non-Lewis 0.84905 ( 1.0108%) Rydberg non-Lewis 0.17299 ( 0.2059%) ------------------------------- 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*=1.48648, f(w)=0.71981 converged after 34 iterations Reference 2: rho*=1.09395, f(w)=0.80723 converged after 31 iterations Reference 3: rho*=1.09395, f(w)=0.80723 converged after 31 iterations Reference 4: rho*=1.48648, f(w)=0.71971 converged after 34 iterations Reference 5: rho*=1.48648, f(w)=0.71971 converged after 34 iterations Reference 6: rho*=1.02204, f(w)=0.83321 converged after 30 iterations Multi-ref( 6): D(W)=0.01725, F(W)=0.03329 converged after 211 iterations 1 reference structure has low weight (<35.0% of 17.1%); discarded Multi-ref( 5): D(W)=0.01725, F(W)=0.03329 converged after 202 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 0.12714 1.48648 0.09021 0.71981 0.90626 0.90626 2 0.30929 1.09395 0.05634 0.80723 0.91083 0.91083 3 0.30929 1.09395 0.05634 0.80723 0.91083 0.91083 4 0.12714 1.48648 0.09021 0.71971 0.90594 0.90594 5 0.12714 1.48648 0.09021 0.71971 0.90594 0.90594 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 ---- --- --- --- --- --- --- 1. P 0 1 0 1 1 1 2. Cl 1 3 0 0 0 0 3. F 0 0 4 0 0 0 4. F 1 0 0 3 0 0 5. Cl 1 0 0 0 3 0 6. Cl 1 0 0 0 0 3 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 25.05 2* 25.05 P 1- F 3, ( P 1- F 4), ( F 3), F 4 3*(2) 9.00 ( P 1-Cl 2), P 1- F 3, Cl 2, ( F 3) 4*(2) 8.91 P 1- F 3, ( P 1-Cl 5), ( F 3), Cl 5 5*(2) 8.91 P 1- F 3, ( P 1-Cl 6), ( F 3), Cl 6 6 0.92 ( P 1-Cl 2), P 1- F 3, P 1-Cl 5, ( P 1-Cl 6), Cl 2, ( F 3), (Cl 5), Cl 6 7 0.92 ( P 1-Cl 2), P 1- F 3, ( P 1-Cl 5), P 1-Cl 6, Cl 2, ( F 3), Cl 5, (Cl 6) 8 0.92 P 1-Cl 2, P 1- F 3, ( P 1-Cl 5), ( P 1-Cl 6), (Cl 2), ( F 3), Cl 5, Cl 6 9 0.74 P 1-Cl 2, ( P 1- F 4), (Cl 2), F 4 10 0.74 ( P 1- F 4), P 1-Cl 5, F 4, (Cl 5) 11 0.74 ( P 1- F 4), P 1-Cl 6, F 4, (Cl 6) 12 0.68 ( P 1-Cl 2), P 1-Cl 5, Cl 2, (Cl 5) 13 0.68 ( P 1-Cl 2), P 1- F 3, ( P 1- F 4), P 1-Cl 5, Cl 2, ( F 3), F 4, (Cl 5) 14 0.68 ( P 1-Cl 2), P 1-Cl 6, Cl 2, (Cl 6) 15 0.68 ( P 1-Cl 2), P 1- F 3, ( P 1- F 4), P 1-Cl 6, Cl 2, ( F 3), F 4, (Cl 6) 16 0.67 P 1-Cl 2, ( P 1-Cl 5), (Cl 2), Cl 5 17 0.67 P 1-Cl 2, ( P 1-Cl 6), (Cl 2), Cl 6 18 0.67 P 1-Cl 5, ( P 1-Cl 6), (Cl 5), Cl 6 19 0.67 ( P 1-Cl 5), P 1-Cl 6, Cl 5, (Cl 6) 20 0.67 P 1-Cl 2, P 1- F 3, ( P 1- F 4), ( P 1-Cl 5), (Cl 2), ( F 3), F 4, Cl 5 21 0.67 P 1-Cl 2, P 1- F 3, ( P 1- F 4), ( P 1-Cl 6), (Cl 2), ( F 3), F 4, Cl 6 22 0.67 P 1- F 3, ( P 1- F 4), P 1-Cl 5, ( P 1-Cl 6), ( F 3), F 4, (Cl 5), Cl 6 23 0.67 P 1- F 3, ( P 1- F 4), ( P 1-Cl 5), P 1-Cl 6, ( F 3), F 4, Cl 5, (Cl 6) 24 0.57 P 1- F 4, ( P 1-Cl 5), ( F 4), Cl 5 25 0.57 P 1- F 4, ( P 1-Cl 6), ( F 4), Cl 6 26 0.57 P 1- F 3, P 1- F 3, ( P 1- F 4), ( P 1-Cl 5), ( F 3), ( F 3), F 4, Cl 5 27 0.57 P 1- F 3, P 1- F 3, ( P 1- F 4), ( P 1-Cl 6), ( F 3), ( F 3), F 4, Cl 6 28 0.51 ( P 1-Cl 2), P 1- F 3, P 1- F 3, ( P 1- F 4), Cl 2, ( F 3), ( F 3), F 4 29 0.51 ( P 1-Cl 2), P 1- F 4, Cl 2, ( F 4) 30 0.35 ( P 1-Cl 2), ( P 1- F 4), P 1, F 4 31 0.35 ( P 1- F 4), ( P 1-Cl 5), P 1, F 4 32 0.35 ( P 1- F 4), ( P 1-Cl 6), P 1, F 4 33 0.28 ( P 1-Cl 2), P 1- F 3, P 1- F 3, ( P 1-Cl 5), Cl 2, ( F 3), ( F 3), Cl 5 34 0.28 ( P 1-Cl 2), P 1- F 3, P 1- F 3, ( P 1-Cl 6), Cl 2, ( F 3), ( F 3), Cl 6 35 0.28 ( P 1-Cl 2), P 1- F 3, P 1- F 4, ( P 1-Cl 5), Cl 2, ( F 3), ( F 4), Cl 5 36 0.28 ( P 1-Cl 2), P 1- F 3, P 1- F 4, ( P 1-Cl 6), Cl 2, ( F 3), ( F 4), Cl 6 37 0.26 P 1- F 3, P 1- F 3, ( P 1-Cl 5), ( P 1-Cl 6), ( F 3), ( F 3), Cl 5, Cl 6 38 0.26 P 1- F 3, P 1- F 4, ( P 1-Cl 5), ( P 1-Cl 6), ( F 3), ( F 4), Cl 5, Cl 6 39 0.22 ( P 1- F 4), ( P 1-Cl 5), P 1, Cl 5 40 0.22 ( P 1- F 4), ( P 1-Cl 6), P 1, Cl 6 41 0.22 ( P 1- F 4), ( P 1-Cl 5), P 1, ( F 3), F 4, Cl 5 42 0.22 ( P 1- F 4), ( P 1-Cl 6), P 1, ( F 3), F 4, Cl 6 43 0.22 ( P 1-Cl 2), ( P 1- F 4), P 1, Cl 2, ( F 3), F 4 44 0.22 ( P 1-Cl 2), ( P 1- F 4), P 1, Cl 2 45 0.20 ( P 1-Cl 2), ( P 1-Cl 5), P 1, Cl 2 46 0.20 ( P 1-Cl 2), P 1- F 3, ( P 1- F 4), ( P 1-Cl 5), P 1, Cl 2, ( F 3), F 4 47 0.20 ( P 1-Cl 2), ( P 1-Cl 6), P 1, Cl 2 48 0.20 ( P 1-Cl 2), P 1- F 3, ( P 1- F 4), ( P 1-Cl 6), P 1, Cl 2, ( F 3), F 4 49 0.20 ( P 1-Cl 2), ( P 1-Cl 5), P 1, Cl 5 50 0.20 ( P 1-Cl 2), ( P 1-Cl 6), P 1, Cl 6 51 0.20 ( P 1-Cl 5), ( P 1-Cl 6), P 1, Cl 6 52 0.20 ( P 1-Cl 5), ( P 1-Cl 6), P 1, Cl 5 53 0.20 ( P 1-Cl 2), P 1- F 3, ( P 1- F 4), ( P 1-Cl 5), P 1, ( F 3), F 4, Cl 5 54 0.20 ( P 1-Cl 2), P 1- F 3, ( P 1- F 4), ( P 1-Cl 6), P 1, ( F 3), F 4, Cl 6 55 0.20 P 1- F 3, ( P 1- F 4), ( P 1-Cl 5), ( P 1-Cl 6), P 1, ( F 3), F 4, Cl 6 56 0.20 P 1- F 3, ( P 1- F 4), ( P 1-Cl 5), ( P 1-Cl 6), P 1, ( F 3), F 4, Cl 5 57-62 0.36 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 ---- ------ ------ ------ ------ ------ ------ 1. P t 0.0509 0.8606 0.6578 0.6578 0.8610 0.8610 c --- 0.5445 0.1936 0.1936 0.5447 0.5447 i --- 0.3160 0.4642 0.4642 0.3162 0.3162 2. Cl t 0.8606 3.1281 0.0000 0.0000 0.0000 0.0000 c 0.5445 --- 0.0000 0.0000 0.0000 0.0000 i 0.3160 --- 0.0000 0.0000 0.0000 0.0000 3. F t 0.6578 0.0000 3.3337 0.0000 0.0000 0.0000 c 0.1936 0.0000 --- 0.0000 0.0000 0.0000 i 0.4642 0.0000 --- 0.0000 0.0000 0.0000 4. F t 0.6578 0.0000 0.0000 3.3337 0.0000 0.0000 c 0.1936 0.0000 0.0000 --- 0.0000 0.0000 i 0.4642 0.0000 0.0000 --- 0.0000 0.0000 5. Cl t 0.8610 0.0000 0.0000 0.0000 3.1276 0.0000 c 0.5447 0.0000 0.0000 0.0000 --- 0.0000 i 0.3162 0.0000 0.0000 0.0000 --- 0.0000 6. Cl t 0.8610 0.0000 0.0000 0.0000 0.0000 3.1276 c 0.5447 0.0000 0.0000 0.0000 0.0000 --- i 0.3162 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. P 3.8982 2.0212 1.8770 2. Cl 0.8606 0.5445 0.3160 3. F 0.6578 0.1936 0.4642 4. F 0.6578 0.1936 0.4642 5. Cl 0.8610 0.5447 0.3162 6. Cl 0.8610 0.5447 0.3162 $NRTSTR STR ! Wgt = 25.05% 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 = 25.05% LONE 2 3 3 3 4 4 5 3 6 3 END BOND S 1 2 S 1 3 S 1 5 S 1 6 END END STR ! Wgt = 9.00% 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 = 8.91% 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 = 8.91% LONE 2 3 3 3 4 3 5 3 6 4 END BOND S 1 2 S 1 3 S 1 4 S 1 5 END END $END Maximum scratch memory used by NBO was 1821514 words (13.90 MB) Maximum scratch memory used by G09NBO was 65384 words (0.50 MB) Read Unf file /scratch/webmo-13362/402309/Gau-26635.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title PCl3F2 (ax,ax) 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= -1921.69092319 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 (ax,ax)\\0,1\P\Cl,1,2.049124\F,1,1.618618,2,90.\F,1,1.618618 ,2,90.,3,180.,0\Cl,1,2.049124485,2,119.9999922,3,-90.,0\Cl,1,2.0491244 85,2,119.9999922,3,90.,0\\Version=EM64L-G09RevD.01\State=1-A1'\HF=-192 1.6909232\RMSD=6.089e-09\Dipole=0.,0.,0.\Quadrupole=-2.5870905,1.29354 52,1.2935452,0.,0.,0.\PG=D03H [O(P1),C3(F1.F1),3C2(Cl1)]\\@ IF YOU'RE NOT PART OF THE SOLUTION, THEN YOU'RE PART OF THE PRECIPITATE. Job cpu time: 0 days 0 hours 0 minutes 58.5 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Aug 29 08:52:18 2019.