Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/200277/Gau-10453.inp" -scrdir="/scratch/webmo-13362/200277/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 10454. 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 28-Dec-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ----------------------------------------------------------------- #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ----------------------------------------------------------------- 1/38=1,57=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=2/1,7; 99/5=1,9=1/99; ---- PCl3 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 P Cl 1 B1 Cl 1 B2 2 A1 Cl 1 B3 2 A2 3 D1 0 Variables: B1 2.08993 B2 2.08993 B3 2.08993 A1 101.27867 A2 101.27867 D1 104.07153 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 2.089929 3 17 0 2.049567 0.000000 -0.408750 4 17 0 -0.498317 -1.988065 -0.408750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 P 0.000000 2 Cl 2.089929 0.000000 3 Cl 2.089928 3.231736 0.000000 4 Cl 2.089928 3.231736 3.231736 0.000000 Stoichiometry Cl3P Framework group C3V[C3(P),3SGV(Cl)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.727525 2 17 0 0.000000 1.865844 -0.213978 3 17 0 -1.615868 -0.932922 -0.213978 4 17 0 1.615868 -0.932922 -0.213978 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4796951 2.4796951 1.3837700 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1941330000D+05 0.1851598923D-02 0.2909420000D+04 0.1420619174D-01 0.6613640000D+03 0.6999945928D-01 0.1857590000D+03 0.2400788603D+00 0.5919430000D+02 0.4847617180D+00 0.2003100000D+02 0.3351998050D+00 SP 6 1.00 0.000000000000 0.3394780000D+03 -0.2782170105D-02 0.4564616191D-02 0.8101010000D+02 -0.3604990135D-01 0.3369357188D-01 0.2587800000D+02 -0.1166310044D+00 0.1397548834D+00 0.9452210000D+01 0.9683280364D-01 0.3393617168D+00 0.3665660000D+01 0.6144180231D+00 0.4509206237D+00 0.1467460000D+01 0.4037980152D+00 0.2385858009D+00 SP 3 1.00 0.000000000000 0.2156230000D+01 -0.2529241139D+00 -0.1776531273D-01 0.7489970000D+00 0.3285184468D-01 0.2740581964D+00 0.2831450000D+00 0.1081254762D+01 0.7854215630D+00 SP 1 1.00 0.000000000000 0.9983170000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.5500000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 47 symmetry adapted cartesian basis functions of A' symmetry. There are 29 symmetry adapted cartesian basis functions of A" symmetry. There are 47 symmetry adapted basis functions of A' symmetry. There are 29 symmetry adapted basis functions of A" symmetry. 76 basis functions, 208 primitive gaussians, 76 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 335.6666388500 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 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= 76 RedAO= T EigKep= 7.80D-03 NBF= 47 29 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 47 29 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) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) Virtual (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (A2) (E) (E) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=6478251. 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) = -1721.99909597 A.U. after 12 cycles NFock= 12 Conv=0.61D-08 -V/T= 2.0030 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (A2) (E) (E) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.57353-101.57353-101.57353 -77.23158 -9.49239 Alpha occ. eigenvalues -- -9.49239 -9.49238 -7.25507 -7.25507 -7.25506 Alpha occ. eigenvalues -- -7.24688 -7.24687 -7.24687 -7.24659 -7.24659 Alpha occ. eigenvalues -- -7.24657 -6.69326 -4.85535 -4.85535 -4.85031 Alpha occ. eigenvalues -- -0.90952 -0.84994 -0.84994 -0.62595 -0.46383 Alpha occ. eigenvalues -- -0.46383 -0.41955 -0.37166 -0.37166 -0.34464 Alpha occ. eigenvalues -- -0.34464 -0.33460 -0.30248 Alpha virt. eigenvalues -- -0.07496 -0.06710 -0.06710 0.22990 0.22990 Alpha virt. eigenvalues -- 0.23377 0.28314 0.35877 0.35877 0.38056 Alpha virt. eigenvalues -- 0.38174 0.38174 0.43494 0.48867 0.48867 Alpha virt. eigenvalues -- 0.50782 0.50939 0.54311 0.54311 0.55603 Alpha virt. eigenvalues -- 0.55603 0.66966 0.66966 0.69415 0.82667 Alpha virt. eigenvalues -- 0.83884 0.83884 0.83950 0.84834 0.85515 Alpha virt. eigenvalues -- 0.85515 0.87179 0.87179 0.93883 0.93883 Alpha virt. eigenvalues -- 0.96757 1.14937 1.22160 1.22160 3.29126 Alpha virt. eigenvalues -- 4.20907 4.21740 4.21740 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (E)--O (E)--O (A1)--O (E)--O Eigenvalues -- -101.57353-101.57353-101.57353 -77.23158 -9.49239 1 1 P 1S 0.00000 0.00000 0.00000 0.99625 0.00000 2 2S -0.00003 0.00000 0.00000 0.01409 0.00000 3 2PX 0.00000 0.00000 0.00001 0.00000 -0.00013 4 2PY 0.00000 -0.00001 0.00000 0.00000 0.00000 5 2PZ 0.00001 0.00000 0.00000 -0.00014 0.00000 6 3S -0.00003 0.00000 0.00000 -0.02708 0.00000 7 3PX 0.00000 0.00000 -0.00009 0.00000 0.00029 8 3PY 0.00000 0.00009 0.00000 0.00000 0.00000 9 3PZ -0.00006 0.00000 0.00000 0.00020 0.00000 10 4S -0.00001 0.00000 0.00000 0.00553 0.00000 11 4PX 0.00000 0.00000 0.00012 0.00000 -0.00312 12 4PY 0.00000 -0.00012 0.00000 0.00000 0.00000 13 4PZ -0.00005 0.00000 0.00000 -0.00090 0.00000 14 5XX 0.00004 -0.00004 0.00000 0.00931 0.00000 15 5YY 0.00004 0.00004 0.00000 0.00931 0.00000 16 5ZZ 0.00001 0.00000 0.00000 0.00929 0.00000 17 5XY 0.00000 0.00000 0.00004 0.00000 -0.00021 18 5XZ 0.00000 0.00000 0.00005 0.00000 -0.00022 19 5YZ 0.00000 -0.00005 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 0.00004 0.00000 22 2PX 0.00000 0.00000 0.00000 0.00000 -0.00002 23 2PY -0.00002 -0.00003 0.00000 0.00002 0.00000 24 2PZ 0.00001 0.00002 0.00000 -0.00001 0.00000 25 3S -0.01213 -0.01719 0.00000 0.00013 0.00000 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00015 27 3PY 0.00002 0.00004 0.00000 -0.00016 0.00000 28 3PZ -0.00001 -0.00002 0.00000 0.00008 0.00000 29 4S 0.00084 0.00142 0.00000 -0.00099 0.00000 30 4PX 0.00000 0.00000 0.00002 0.00000 -0.00014 31 4PY 0.00003 -0.00008 0.00000 0.00034 0.00000 32 4PZ 0.00002 0.00002 0.00000 -0.00005 0.00000 33 5XX 0.00437 0.00616 0.00000 0.00007 0.00000 34 5YY 0.00435 0.00615 0.00000 0.00013 0.00000 35 5ZZ 0.00438 0.00615 0.00000 0.00010 0.00000 36 5XY 0.00000 0.00000 -0.00001 0.00000 0.00007 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00007 38 5YZ 0.00000 0.00001 0.00000 -0.00006 0.00000 39 3 Cl 1S 0.57504 -0.40661 0.70428 0.00000 -0.20127 40 2S 0.00876 -0.00619 0.01072 0.00004 0.72288 41 2PX 0.00002 -0.00001 0.00002 -0.00001 0.00234 42 2PY 0.00001 -0.00001 0.00001 -0.00001 0.00137 43 2PZ 0.00001 -0.00001 0.00001 -0.00001 0.00133 44 3S -0.01213 0.00859 -0.01488 0.00013 0.05304 45 3PX -0.00002 0.00002 -0.00003 0.00014 0.00084 46 3PY -0.00001 0.00001 -0.00002 0.00008 0.00040 47 3PZ -0.00001 0.00001 -0.00001 0.00008 0.00038 48 4S 0.00084 -0.00071 0.00123 -0.00099 -0.01149 49 4PX -0.00002 -0.00003 0.00006 -0.00030 -0.00183 50 4PY -0.00001 -0.00003 0.00003 -0.00017 -0.00097 51 4PZ 0.00002 -0.00001 0.00002 -0.00005 -0.00095 52 5XX 0.00436 -0.00307 0.00534 0.00011 -0.01145 53 5YY 0.00437 -0.00309 0.00533 0.00008 -0.01151 54 5ZZ 0.00438 -0.00308 0.00533 0.00010 -0.01152 55 5XY -0.00001 0.00000 -0.00001 0.00003 0.00012 56 5XZ 0.00000 0.00000 -0.00001 0.00005 0.00012 57 5YZ 0.00000 0.00000 0.00000 0.00003 0.00003 58 4 Cl 1S 0.57504 -0.40661 -0.70428 0.00000 0.20127 59 2S 0.00876 -0.00619 -0.01072 0.00004 -0.72288 60 2PX -0.00002 0.00001 0.00002 0.00001 0.00234 61 2PY 0.00001 -0.00001 -0.00001 -0.00001 -0.00137 62 2PZ 0.00001 -0.00001 -0.00001 -0.00001 -0.00133 63 3S -0.01213 0.00859 0.01488 0.00013 -0.05304 64 3PX 0.00002 -0.00002 -0.00003 -0.00014 0.00084 65 3PY -0.00001 0.00001 0.00002 0.00008 -0.00040 66 3PZ -0.00001 0.00001 0.00001 0.00008 -0.00038 67 4S 0.00084 -0.00071 -0.00123 -0.00099 0.01149 68 4PX 0.00002 0.00003 0.00006 0.00030 -0.00183 69 4PY -0.00001 -0.00003 -0.00003 -0.00017 0.00097 70 4PZ 0.00002 -0.00001 -0.00002 -0.00005 0.00095 71 5XX 0.00436 -0.00307 -0.00534 0.00011 0.01145 72 5YY 0.00437 -0.00309 -0.00533 0.00008 0.01151 73 5ZZ 0.00438 -0.00308 -0.00533 0.00010 0.01152 74 5XY 0.00001 0.00000 -0.00001 -0.00003 0.00012 75 5XZ 0.00000 0.00000 -0.00001 -0.00005 0.00012 76 5YZ 0.00000 0.00000 0.00000 0.00003 -0.00003 6 7 8 9 10 (E)--O (A1)--O (E)--O (E)--O (A1)--O Eigenvalues -- -9.49239 -9.49238 -7.25507 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0.00000 0.00000 74 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 75 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 5XX 0.00344 72 5YY 0.00004 0.00159 73 5ZZ 0.00001 0.00019 0.00158 74 5XY 0.00000 0.00000 0.00000 0.00228 75 5XZ 0.00000 0.00000 0.00000 0.00000 0.00233 76 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 76 5YZ 0.00098 Gross orbital populations: 1 1 1 P 1S 1.99864 2 2S 1.99197 3 2PX 1.98770 4 2PY 1.98770 5 2PZ 1.98974 6 3S 1.45822 7 3PX 0.59859 8 3PY 0.59859 9 3PZ 0.81036 10 4S 0.47047 11 4PX 0.09154 12 4PY 0.09154 13 4PZ 0.31358 14 5XX 0.01789 15 5YY 0.01789 16 5ZZ -0.01456 17 5XY 0.04372 18 5XZ 0.03616 19 5YZ 0.03616 20 2 Cl 1S 1.99865 21 2S 1.98827 22 2PX 1.99213 23 2PY 1.98959 24 2PZ 1.99170 25 3S 1.47349 26 3PX 1.29104 27 3PY 1.06226 28 3PZ 1.25139 29 4S 0.54988 30 4PX 0.63278 31 4PY 0.37507 32 4PZ 0.58568 33 5XX -0.02134 34 5YY 0.00486 35 5ZZ -0.01815 36 5XY 0.00237 37 5XZ 0.00053 38 5YZ 0.00781 39 3 Cl 1S 1.99865 40 2S 1.98827 41 2PX 1.99023 42 2PY 1.99149 43 2PZ 1.99170 44 3S 1.47349 45 3PX 1.11946 46 3PY 1.23385 47 3PZ 1.25139 48 4S 0.54988 49 4PX 0.43950 50 4PY 0.56835 51 4PZ 0.58568 52 5XX -0.00329 53 5YY -0.01640 54 5ZZ -0.01815 55 5XY 0.00558 56 5XZ 0.00599 57 5YZ 0.00235 58 4 Cl 1S 1.99865 59 2S 1.98827 60 2PX 1.99023 61 2PY 1.99149 62 2PZ 1.99170 63 3S 1.47349 64 3PX 1.11946 65 3PY 1.23385 66 3PZ 1.25139 67 4S 0.54988 68 4PX 0.43950 69 4PY 0.56835 70 4PZ 0.58568 71 5XX -0.00329 72 5YY -0.01640 73 5ZZ -0.01815 74 5XY 0.00558 75 5XZ 0.00599 76 5YZ 0.00235 Condensed to atoms (all electrons): 1 2 3 4 1 P 14.186093 0.113272 0.113272 0.113272 2 Cl 0.113272 17.136148 -0.045695 -0.045695 3 Cl 0.113272 -0.045695 17.136148 -0.045695 4 Cl 0.113272 -0.045695 -0.045695 17.136148 Mulliken charges: 1 1 P 0.474091 2 Cl -0.158030 3 Cl -0.158030 4 Cl -0.158030 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.474091 2 Cl -0.158030 3 Cl -0.158030 4 Cl -0.158030 Electronic spatial extent (au): = 785.0271 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.9926 Tot= 0.9926 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.7467 YY= -51.7467 ZZ= -50.2351 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5039 YY= -0.5039 ZZ= 1.0078 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.2554 ZZZ= -3.7121 XYY= 0.0000 XXY= -0.2554 XXZ= -1.9531 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.9531 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -444.6002 YYYY= -444.6002 ZZZZ= -112.8905 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -4.5254 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -148.2001 XXZZ= -91.7642 YYZZ= -91.7642 XXYZ= 4.5254 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.356666388500D+02 E-N=-4.763143612873D+03 KE= 1.716801840695D+03 Symmetry A' KE= 1.180994460122D+03 Symmetry A" KE= 5.358073805723D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -101.573531 136.906728 2 (E)--O -101.573530 136.906822 3 (E)--O -101.573530 136.906822 4 (A1)--O -77.231583 106.047072 5 (E)--O -9.492390 21.545003 6 (E)--O -9.492390 21.545003 7 (A1)--O -9.492378 21.545484 8 (E)--O -7.255073 20.536422 9 (E)--O -7.255073 20.536422 10 (A1)--O -7.255063 20.539381 11 (A2)--O -7.246881 20.549856 12 (E)--O -7.246866 20.553084 13 (E)--O -7.246866 20.553084 14 (E)--O -7.246589 20.551631 15 (E)--O -7.246589 20.551631 16 (A1)--O -7.246575 20.554403 17 (A1)--O -6.693257 15.691300 18 (E)--O -4.855347 14.714160 19 (E)--O -4.855347 14.714160 20 (A1)--O -4.850309 14.723635 21 (A1)--O -0.909518 2.607967 22 (E)--O -0.849935 3.121414 23 (E)--O -0.849935 3.121414 24 (A1)--O -0.625954 2.753102 25 (E)--O -0.463830 2.235408 26 (E)--O -0.463830 2.235408 27 (A1)--O -0.419553 1.859220 28 (E)--O -0.371663 2.227004 29 (E)--O -0.371663 2.227004 30 (E)--O -0.344638 2.438542 31 (E)--O -0.344638 2.438542 32 (A2)--O -0.334602 2.524347 33 (A1)--O -0.302477 2.439449 34 (A1)--V -0.074959 2.710319 35 (E)--V -0.067104 2.201909 36 (E)--V -0.067104 2.201909 37 (E)--V 0.229901 1.828351 38 (E)--V 0.229901 1.828351 39 (A1)--V 0.233768 1.867340 40 (A1)--V 0.283143 1.960999 41 (E)--V 0.358767 2.338053 42 (E)--V 0.358767 2.338053 43 (A1)--V 0.380564 2.653340 44 (E)--V 0.381738 2.737338 45 (E)--V 0.381738 2.737338 46 (A1)--V 0.434938 2.580976 47 (E)--V 0.488668 2.696337 48 (E)--V 0.488668 2.696337 49 (A1)--V 0.507822 2.031308 50 (A2)--V 0.509387 2.698210 51 (E)--V 0.543115 1.995950 52 (E)--V 0.543115 1.995950 53 (E)--V 0.556031 2.226610 54 (E)--V 0.556031 2.226610 55 (E)--V 0.669660 2.885891 56 (E)--V 0.669660 2.885891 57 (A1)--V 0.694148 2.326684 58 (A2)--V 0.826674 2.655055 59 (E)--V 0.838835 2.628402 60 (E)--V 0.838835 2.628402 61 (A1)--V 0.839502 2.628733 62 (A2)--V 0.848339 2.670462 63 (E)--V 0.855153 2.679947 64 (E)--V 0.855153 2.679947 65 (E)--V 0.871795 2.721542 66 (E)--V 0.871795 2.721542 67 (E)--V 0.938830 2.690885 68 (E)--V 0.938830 2.690885 69 (A1)--V 0.967568 2.744930 70 (A1)--V 1.149366 2.842406 71 (E)--V 1.221599 3.080425 72 (E)--V 1.221599 3.080425 73 (A1)--V 3.291263 10.988879 74 (A1)--V 4.209065 14.914011 75 (E)--V 4.217401 14.920864 76 (E)--V 4.217401 14.920864 Total kinetic energy from orbitals= 1.716801840695D+03 ******************************Gaussian NBO Version 3.1****************************** 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 ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: PCl3 Storage needed: 17752 in NPA, 23367 in NBO ( 33554320 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 P 1 S Cor( 1S) 2.00000 -76.83011 2 P 1 S Cor( 2S) 1.99984 -7.00698 3 P 1 S Val( 3S) 1.74669 -0.62403 4 P 1 S Ryd( 4S) 0.01616 0.29746 5 P 1 S Ryd( 5S) 0.00001 3.26859 6 P 1 px Cor( 2p) 1.99998 -4.85307 7 P 1 px Val( 3p) 0.63990 -0.22306 8 P 1 px Ryd( 4p) 0.00898 0.28345 9 P 1 py Cor( 2p) 1.99998 -4.85307 10 P 1 py Val( 3p) 0.63990 -0.22306 11 P 1 py Ryd( 4p) 0.00898 0.28345 12 P 1 pz Cor( 2p) 1.99998 -4.84910 13 P 1 pz Val( 3p) 1.08548 -0.24733 14 P 1 pz Ryd( 4p) 0.00492 0.29164 15 P 1 dxy Ryd( 3d) 0.01414 0.61979 16 P 1 dxz Ryd( 3d) 0.01307 0.63365 17 P 1 dyz Ryd( 3d) 0.01307 0.63365 18 P 1 dx2y2 Ryd( 3d) 0.01414 0.61979 19 P 1 dz2 Ryd( 3d) 0.00725 0.59553 20 Cl 2 S Cor( 1S) 2.00000 -100.54402 21 Cl 2 S Cor( 2S) 1.99981 -10.25193 22 Cl 2 S Val( 3S) 1.91300 -1.04391 23 Cl 2 S Ryd( 4S) 0.00036 0.64610 24 Cl 2 S Ryd( 5S) 0.00000 4.17522 25 Cl 2 px Cor( 2p) 1.99999 -7.24484 26 Cl 2 px Val( 3p) 1.93047 -0.35190 27 Cl 2 px Ryd( 4p) 0.00017 0.47874 28 Cl 2 py Cor( 2p) 1.99996 -7.25103 29 Cl 2 py Val( 3p) 1.54867 -0.35732 30 Cl 2 py Ryd( 4p) 0.00076 0.49897 31 Cl 2 pz Cor( 2p) 1.99998 -7.24589 32 Cl 2 pz Val( 3p) 1.85952 -0.35242 33 Cl 2 pz Ryd( 4p) 0.00072 0.47831 34 Cl 2 dxy Ryd( 3d) 0.00131 0.84239 35 Cl 2 dxz Ryd( 3d) 0.00036 0.84208 36 Cl 2 dyz Ryd( 3d) 0.00324 0.90129 37 Cl 2 dx2y2 Ryd( 3d) 0.00303 0.90160 38 Cl 2 dz2 Ryd( 3d) 0.00116 0.84882 39 Cl 3 S Cor( 1S) 2.00000 -100.54402 40 Cl 3 S Cor( 2S) 1.99981 -10.25193 41 Cl 3 S Val( 3S) 1.91300 -1.04391 42 Cl 3 S Ryd( 4S) 0.00036 0.64610 43 Cl 3 S Ryd( 5S) 0.00000 4.17522 44 Cl 3 px Cor( 2p) 1.99996 -7.24949 45 Cl 3 px Val( 3p) 1.64412 -0.35597 46 Cl 3 px Ryd( 4p) 0.00061 0.49391 47 Cl 3 py Cor( 2p) 1.99998 -7.24639 48 Cl 3 py Val( 3p) 1.83502 -0.35326 49 Cl 3 py Ryd( 4p) 0.00032 0.48380 50 Cl 3 pz Cor( 2p) 1.99998 -7.24589 51 Cl 3 pz Val( 3p) 1.85952 -0.35242 52 Cl 3 pz Ryd( 4p) 0.00072 0.47831 53 Cl 3 dxy Ryd( 3d) 0.00260 0.88679 54 Cl 3 dxz Ryd( 3d) 0.00252 0.88649 55 Cl 3 dyz Ryd( 3d) 0.00108 0.85688 56 Cl 3 dx2y2 Ryd( 3d) 0.00174 0.85719 57 Cl 3 dz2 Ryd( 3d) 0.00116 0.84882 58 Cl 4 S Cor( 1S) 2.00000 -100.54402 59 Cl 4 S Cor( 2S) 1.99981 -10.25193 60 Cl 4 S Val( 3S) 1.91300 -1.04391 61 Cl 4 S Ryd( 4S) 0.00036 0.64610 62 Cl 4 S Ryd( 5S) 0.00000 4.17522 63 Cl 4 px Cor( 2p) 1.99996 -7.24949 64 Cl 4 px Val( 3p) 1.64412 -0.35597 65 Cl 4 px Ryd( 4p) 0.00061 0.49391 66 Cl 4 py Cor( 2p) 1.99998 -7.24639 67 Cl 4 py Val( 3p) 1.83502 -0.35326 68 Cl 4 py Ryd( 4p) 0.00032 0.48380 69 Cl 4 pz Cor( 2p) 1.99998 -7.24589 70 Cl 4 pz Val( 3p) 1.85952 -0.35242 71 Cl 4 pz Ryd( 4p) 0.00072 0.47831 72 Cl 4 dxy Ryd( 3d) 0.00260 0.88679 73 Cl 4 dxz Ryd( 3d) 0.00252 0.88649 74 Cl 4 dyz Ryd( 3d) 0.00108 0.85688 75 Cl 4 dx2y2 Ryd( 3d) 0.00174 0.85719 76 Cl 4 dz2 Ryd( 3d) 0.00116 0.84882 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- P 1 0.78752 9.99979 4.11197 0.10072 14.21248 Cl 2 -0.26251 9.99974 7.25166 0.01110 17.26251 Cl 3 -0.26251 9.99974 7.25166 0.01110 17.26251 Cl 4 -0.26251 9.99974 7.25166 0.01110 17.26251 ======================================================================= * Total * 0.00000 39.99902 25.86695 0.13402 66.00000 Natural Population -------------------------------------------------------- Core 39.99902 ( 99.9976% of 40) Valence 25.86695 ( 99.4883% of 26) Natural Minimal Basis 65.86598 ( 99.7969% of 66) Natural Rydberg Basis 0.13402 ( 0.2031% of 66) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- P 1 [core]3S( 1.75)3p( 2.37)4S( 0.02)3d( 0.06)4p( 0.02) Cl 2 [core]3S( 1.91)3p( 5.34)3d( 0.01) Cl 3 [core]3S( 1.91)3p( 5.34)3d( 0.01) Cl 4 [core]3S( 1.91)3p( 5.34)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 65.59475 0.40525 20 3 0 10 0 3 0.07 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 39.99902 ( 99.998% of 40) Valence Lewis 25.59573 ( 98.445% of 26) ================== ============================ Total Lewis 65.59475 ( 99.386% of 66) ----------------------------------------------------- Valence non-Lewis 0.32830 ( 0.497% of 66) Rydberg non-Lewis 0.07696 ( 0.117% of 66) ================== ============================ Total non-Lewis 0.40525 ( 0.614% of 66) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99266) BD ( 1) P 1 -Cl 2 ( 32.21%) 0.5675* P 1 s( 7.72%)p11.72( 90.39%)d 0.25( 1.89%) 0.0000 0.0000 -0.2679 0.0735 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.8025 -0.0616 0.0000 0.5060 -0.0114 0.0000 0.0000 0.1075 0.0857 0.0059 ( 67.79%) 0.8234*Cl 2 s( 13.45%)p 6.41( 86.19%)d 0.03( 0.37%) 0.0000 0.0000 -0.3667 -0.0051 0.0001 0.0000 0.0000 0.0000 0.0000 0.8384 -0.0187 0.0000 -0.3982 0.0060 0.0000 0.0000 0.0377 0.0442 0.0167 2. (1.99266) BD ( 1) P 1 -Cl 3 ( 32.21%) 0.5675* P 1 s( 7.72%)p11.72( 90.39%)d 0.25( 1.89%) 0.0000 0.0000 -0.2679 0.0735 -0.0003 0.0000 0.6950 0.0533 0.0000 0.4012 0.0308 0.0000 0.5060 -0.0114 -0.0742 -0.0931 -0.0537 -0.0428 0.0059 ( 67.79%) 0.8234*Cl 3 s( 13.45%)p 6.41( 86.19%)d 0.03( 0.37%) 0.0000 0.0000 -0.3667 -0.0051 0.0001 0.0000 -0.7261 0.0162 0.0000 -0.4192 0.0094 0.0000 -0.3982 0.0060 -0.0382 -0.0327 -0.0189 -0.0221 0.0167 3. (1.99266) BD ( 1) P 1 -Cl 4 ( 32.21%) 0.5675* P 1 s( 7.72%)p11.72( 90.39%)d 0.25( 1.89%) 0.0000 0.0000 0.2679 -0.0735 0.0003 0.0000 0.6950 0.0533 0.0000 -0.4012 -0.0308 0.0000 -0.5060 0.0114 -0.0742 -0.0931 0.0537 0.0428 -0.0059 ( 67.79%) 0.8234*Cl 4 s( 13.45%)p 6.41( 86.19%)d 0.03( 0.37%) 0.0000 0.0000 0.3667 0.0051 -0.0001 0.0000 -0.7261 0.0162 0.0000 0.4192 -0.0094 0.0000 0.3982 -0.0060 -0.0382 -0.0327 0.0189 0.0221 -0.0167 4. (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 5. (1.99984) CR ( 2) P 1 s(100.00%) 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (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 7. (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 8. (1.99998) 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 9. (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 10. (1.99981) CR ( 2)Cl 2 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99999) CR ( 3)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99996) CR ( 4)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99998) 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (2.00000) CR ( 1)Cl 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99981) CR ( 2)Cl 3 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0002 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (1.99996) CR ( 3)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99998) CR ( 4)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99998) CR ( 5)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (2.00000) CR ( 1)Cl 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99981) CR ( 2)Cl 4 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0002 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99996) CR ( 3)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99998) CR ( 4)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99998) CR ( 5)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99677) LP ( 1) P 1 s( 78.31%)p 0.28( 21.68%)d 0.00( 0.01%) 0.0000 0.0001 0.8846 0.0253 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4638 -0.0415 0.0000 0.0000 0.0000 0.0000 -0.0098 25. (1.99721) LP ( 1)Cl 2 s( 83.49%)p 0.20( 16.50%)d 0.00( 0.01%) 0.0000 -0.0001 0.9137 -0.0018 0.0000 0.0000 0.0000 0.0000 0.0001 0.2453 -0.0069 0.0000 -0.3238 0.0016 0.0000 0.0000 0.0066 0.0031 -0.0015 26. (1.94464) LP ( 2)Cl 2 s( 3.04%)p31.90( 96.91%)d 0.02( 0.06%) 0.0000 -0.0003 0.1743 -0.0012 0.0002 0.0000 0.0000 0.0000 0.0001 0.4832 0.0019 -0.0001 0.8576 0.0079 0.0000 0.0000 -0.0124 0.0115 0.0165 27. (1.93180) LP ( 3)Cl 2 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0223 0.0123 0.0000 0.0000 0.0000 28. (1.99721) LP ( 1)Cl 3 s( 83.49%)p 0.20( 16.50%)d 0.00( 0.01%) 0.0000 -0.0001 0.9137 -0.0018 0.0000 -0.0001 -0.2124 0.0060 0.0000 -0.1226 0.0034 0.0000 -0.3238 0.0016 -0.0027 -0.0057 -0.0033 -0.0016 -0.0015 29. (1.94464) LP ( 2)Cl 3 s( 3.04%)p31.90( 96.91%)d 0.02( 0.06%) 0.0000 -0.0003 0.1743 -0.0012 0.0002 -0.0001 -0.4184 -0.0016 -0.0001 -0.2416 -0.0009 -0.0001 0.8576 0.0079 -0.0100 0.0107 0.0062 -0.0058 0.0165 30. (1.93180) LP ( 3)Cl 3 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4998 -0.0030 0.0000 0.8657 0.0053 0.0000 0.0000 0.0000 0.0112 -0.0062 0.0107 -0.0193 0.0000 31. (1.99721) LP ( 1)Cl 4 s( 83.49%)p 0.20( 16.50%)d 0.00( 0.01%) 0.0000 -0.0001 0.9137 -0.0018 0.0000 0.0001 0.2124 -0.0060 0.0000 -0.1226 0.0034 0.0000 -0.3238 0.0016 0.0027 0.0057 -0.0033 -0.0016 -0.0015 32. (1.94464) LP ( 2)Cl 4 s( 3.04%)p31.90( 96.91%)d 0.02( 0.06%) 0.0000 -0.0003 0.1743 -0.0012 0.0002 0.0001 0.4184 0.0016 -0.0001 -0.2416 -0.0009 -0.0001 0.8576 0.0079 0.0100 -0.0107 0.0062 -0.0058 0.0165 33. (1.93180) LP ( 3)Cl 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4998 0.0030 0.0000 0.8657 0.0053 0.0000 0.0000 0.0000 -0.0112 0.0062 0.0107 -0.0193 0.0000 34. (0.01946) RY*( 1) P 1 s( 0.00%)p 1.00( 37.62%)d 1.66( 62.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1649 -0.5908 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7243 0.3150 0.0000 0.0000 0.0000 35. (0.01946) RY*( 2) P 1 s( 0.00%)p 1.00( 37.62%)d 1.66( 62.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1649 -0.5908 0.0000 0.0000 0.0000 0.0000 0.0000 0.3150 0.7243 0.0000 36. (0.01100) RY*( 3) P 1 s( 34.50%)p 0.02( 0.72%)d 1.88( 64.78%) 0.0000 0.0000 0.0337 0.5860 0.0220 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0759 0.0378 0.0000 0.0000 0.0000 0.0000 0.8049 37. (0.00647) RY*( 4) P 1 s( 0.00%)p 1.00( 12.00%)d 7.33( 88.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0579 0.3415 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7178 0.6039 0.0000 38. (0.00647) RY*( 5) P 1 s( 0.00%)p 1.00( 12.00%)d 7.33( 88.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0579 -0.3415 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6039 0.7178 0.0000 0.0000 0.0000 39. (0.00174) RY*( 6) P 1 s( 19.17%)p 3.54( 67.88%)d 0.68( 12.95%) 0.0000 0.0000 0.0340 0.4365 -0.0068 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0226 0.8236 0.0000 0.0000 0.0000 0.0000 -0.3598 40. (0.00169) RY*( 7) P 1 s( 0.00%)p 1.00( 53.22%)d 0.88( 46.78%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0592 0.7271 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3157 0.6068 0.0000 0.0000 0.0000 41. (0.00169) RY*( 8) P 1 s( 0.00%)p 1.00( 53.22%)d 0.88( 46.78%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0592 0.7271 0.0000 0.0000 0.0000 0.0000 0.0000 0.6068 0.3157 0.0000 42. (0.00000) RY*( 9) P 1 s( 44.92%)p 0.73( 32.87%)d 0.49( 22.21%) 43. (0.00000) RY*(10) P 1 s( 99.96%)p 0.00( 0.00%)d 0.00( 0.04%) 44. (0.00157) RY*( 1)Cl 2 s( 4.08%)p 9.63( 39.23%)d13.91( 56.69%) 0.0000 0.0000 0.0076 0.2017 0.0043 0.0000 0.0000 0.0000 0.0000 -0.0294 -0.2261 0.0000 0.0227 0.5829 0.0000 0.0000 0.6812 0.1906 -0.2581 45. (0.00076) RY*( 2)Cl 2 s( 24.70%)p 1.01( 25.00%)d 2.04( 50.30%) 0.0000 0.0000 0.0044 0.4970 -0.0046 0.0000 0.0000 0.0000 0.0000 -0.0267 -0.4947 0.0000 -0.0041 0.0670 0.0000 0.0000 -0.2893 0.4009 0.5085 46. (0.00040) RY*( 3)Cl 2 s( 0.00%)p 1.00( 6.00%)d15.66( 94.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0230 0.2439 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9067 -0.3432 0.0000 0.0000 0.0000 47. (0.00012) RY*( 4)Cl 2 s( 24.00%)p 0.61( 14.65%)d 2.56( 61.35%) 0.0000 0.0000 -0.0123 0.4887 0.0322 0.0000 0.0000 0.0000 0.0000 0.0422 0.0032 0.0000 -0.0164 0.3800 0.0000 0.0000 -0.3484 -0.6760 -0.1874 48. (0.00011) RY*( 5)Cl 2 s( 0.00%)p 1.00( 72.38%)d 0.38( 27.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0088 0.8507 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3699 -0.3733 0.0000 0.0000 0.0000 49. (0.00002) RY*( 6)Cl 2 s( 1.13%)p33.58( 37.91%)d53.98( 60.96%) 50. (0.00000) RY*( 7)Cl 2 s( 0.00%)p 1.00( 21.68%)d 3.61( 78.32%) 51. (0.00000) RY*( 8)Cl 2 s( 36.30%)p 0.99( 36.01%)d 0.76( 27.69%) 52. (0.00000) RY*( 9)Cl 2 s( 99.76%)p 0.00( 0.05%)d 0.00( 0.20%) 53. (0.00000) RY*(10)Cl 2 s( 10.05%)p 4.73( 47.56%)d 4.22( 42.39%) 54. (0.00157) RY*( 1)Cl 3 s( 4.08%)p 9.63( 39.23%)d13.91( 56.69%) 0.0000 0.0000 0.0076 0.2017 0.0043 0.0000 0.0255 0.1958 0.0000 0.0147 0.1131 0.0000 0.0227 0.5829 -0.1650 -0.5899 -0.3406 -0.0953 -0.2581 55. (0.00076) RY*( 2)Cl 3 s( 24.70%)p 1.01( 25.00%)d 2.04( 50.30%) 0.0000 0.0000 0.0044 0.4970 -0.0046 0.0000 0.0231 0.4284 0.0000 0.0134 0.2474 0.0000 -0.0041 0.0670 -0.3472 0.2505 0.1446 -0.2004 0.5085 56. (0.00040) RY*( 3)Cl 3 s( 0.00%)p 1.00( 6.00%)d15.66( 94.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0115 -0.1220 0.0000 0.0199 0.2113 0.0000 0.0000 0.0000 -0.4534 0.1716 -0.2972 0.7852 0.0000 57. (0.00012) RY*( 4)Cl 3 s( 24.00%)p 0.61( 14.65%)d 2.56( 61.35%) 0.0000 0.0000 -0.0123 0.4887 0.0322 0.0000 -0.0365 -0.0028 0.0000 -0.0211 -0.0016 0.0000 -0.0164 0.3800 0.5854 0.3017 0.1742 0.3380 -0.1874 58. (0.00011) RY*( 5)Cl 3 s( 0.00%)p 1.00( 72.38%)d 0.38( 27.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0044 -0.4254 0.0000 -0.0077 0.7368 0.0000 0.0000 0.0000 0.1850 0.1866 -0.3232 -0.3204 0.0000 59. (0.00001) RY*( 6)Cl 3 s( 3.12%)p25.21( 78.53%)d 5.89( 18.36%) 60. (0.00001) RY*( 7)Cl 3 s( 7.36%)p 0.34( 2.50%)d12.25( 90.14%) 61. (0.00000) RY*( 8)Cl 3 s( 2.82%)p 8.44( 23.84%)d25.98( 73.34%) 62. (0.00000) RY*( 9)Cl 3 s( 35.27%)p 1.08( 38.03%)d 0.76( 26.69%) 63. (0.00000) RY*(10)Cl 3 s( 98.67%)p 0.00( 0.31%)d 0.01( 1.02%) 64. (0.00157) RY*( 1)Cl 4 s( 4.08%)p 9.63( 39.23%)d13.91( 56.69%) 0.0000 0.0000 0.0076 0.2017 0.0043 0.0000 -0.0255 -0.1958 0.0000 0.0147 0.1131 0.0000 0.0227 0.5829 0.1650 0.5899 -0.3406 -0.0953 -0.2581 65. (0.00076) RY*( 2)Cl 4 s( 24.70%)p 1.01( 25.00%)d 2.04( 50.30%) 0.0000 0.0000 0.0044 0.4970 -0.0046 0.0000 -0.0231 -0.4284 0.0000 0.0134 0.2474 0.0000 -0.0041 0.0670 0.3472 -0.2505 0.1446 -0.2004 0.5085 66. (0.00040) RY*( 3)Cl 4 s( 0.00%)p 1.00( 6.00%)d15.66( 94.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0115 0.1220 0.0000 0.0199 0.2113 0.0000 0.0000 0.0000 0.4534 -0.1716 -0.2972 0.7852 0.0000 67. (0.00012) RY*( 4)Cl 4 s( 24.00%)p 0.61( 14.65%)d 2.56( 61.35%) 0.0000 0.0000 -0.0123 0.4887 0.0322 0.0000 0.0365 0.0028 0.0000 -0.0211 -0.0016 0.0000 -0.0164 0.3800 -0.5854 -0.3017 0.1742 0.3380 -0.1874 68. (0.00011) RY*( 5)Cl 4 s( 0.00%)p 1.00( 72.38%)d 0.38( 27.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0044 0.4254 0.0000 -0.0077 0.7368 0.0000 0.0000 0.0000 -0.1850 -0.1866 -0.3232 -0.3204 0.0000 69. (0.00001) RY*( 6)Cl 4 s( 3.12%)p25.21( 78.53%)d 5.89( 18.36%) 70. (0.00001) RY*( 7)Cl 4 s( 7.36%)p 0.34( 2.50%)d12.25( 90.14%) 71. (0.00000) RY*( 8)Cl 4 s( 2.82%)p 8.44( 23.84%)d25.98( 73.34%) 72. (0.00000) RY*( 9)Cl 4 s( 35.27%)p 1.08( 38.03%)d 0.76( 26.69%) 73. (0.00000) RY*(10)Cl 4 s( 98.67%)p 0.00( 0.31%)d 0.01( 1.02%) 74. (0.10943) BD*( 1) P 1 -Cl 2 ( 67.79%) 0.8234* P 1 s( 7.72%)p11.72( 90.39%)d 0.25( 1.89%) 0.0000 0.0000 -0.2679 0.0735 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.8025 -0.0616 0.0000 0.5060 -0.0114 0.0000 0.0000 0.1075 0.0857 0.0059 ( 32.21%) -0.5675*Cl 2 s( 13.45%)p 6.41( 86.19%)d 0.03( 0.37%) 0.0000 0.0000 -0.3667 -0.0051 0.0001 0.0000 0.0000 0.0000 0.0000 0.8384 -0.0187 0.0000 -0.3982 0.0060 0.0000 0.0000 0.0377 0.0442 0.0167 75. (0.10943) BD*( 1) P 1 -Cl 3 ( 67.79%) 0.8234* P 1 s( 7.72%)p11.72( 90.39%)d 0.25( 1.89%) 0.0000 0.0000 -0.2679 0.0735 -0.0003 0.0000 0.6950 0.0533 0.0000 0.4012 0.0308 0.0000 0.5060 -0.0114 -0.0742 -0.0931 -0.0537 -0.0428 0.0059 ( 32.21%) -0.5675*Cl 3 s( 13.45%)p 6.41( 86.19%)d 0.03( 0.37%) 0.0000 0.0000 -0.3667 -0.0051 0.0001 0.0000 -0.7261 0.0162 0.0000 -0.4192 0.0094 0.0000 -0.3982 0.0060 -0.0382 -0.0327 -0.0189 -0.0221 0.0167 76. (0.10943) BD*( 1) P 1 -Cl 4 ( 67.79%) 0.8234* P 1 s( 7.72%)p11.72( 90.39%)d 0.25( 1.89%) 0.0000 0.0000 0.2679 -0.0735 0.0003 0.0000 0.6950 0.0533 0.0000 -0.4012 -0.0308 0.0000 -0.5060 0.0114 -0.0742 -0.0931 0.0537 0.0428 -0.0059 ( 32.21%) -0.5675*Cl 4 s( 13.45%)p 6.41( 86.19%)d 0.03( 0.37%) 0.0000 0.0000 0.3667 0.0051 -0.0001 0.0000 -0.7261 0.0162 0.0000 0.4192 -0.0094 0.0000 0.3982 -0.0060 -0.0382 -0.0327 0.0189 0.0221 -0.0167 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) P 1 -Cl 2 116.8 90.0 119.8 90.0 3.0 64.4 270.0 1.2 2. BD ( 1) P 1 -Cl 3 116.8 210.0 119.8 210.0 3.0 64.4 30.0 1.2 3. BD ( 1) P 1 -Cl 4 116.8 330.0 119.8 330.0 3.0 64.4 150.0 1.2 26. LP ( 2)Cl 2 -- -- 29.3 90.0 -- -- -- -- 27. LP ( 3)Cl 2 -- -- 90.0 0.0 -- -- -- -- 29. LP ( 2)Cl 3 -- -- 29.3 210.0 -- -- -- -- 30. LP ( 3)Cl 3 -- -- 90.0 120.0 -- -- -- -- 32. LP ( 2)Cl 4 -- -- 29.3 330.0 -- -- -- -- 33. LP ( 3)Cl 4 -- -- 90.0 60.0 -- -- -- -- 74. BD*( 1) P 1 -Cl 2 116.8 90.0 119.8 90.0 3.0 64.4 270.0 1.2 75. BD*( 1) P 1 -Cl 3 116.8 210.0 119.8 210.0 3.0 64.4 30.0 1.2 76. BD*( 1) P 1 -Cl 4 116.8 330.0 119.8 330.0 3.0 64.4 150.0 1.2 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) P 1 -Cl 2 / 75. BD*( 1) P 1 -Cl 3 0.80 0.62 0.021 1. BD ( 1) P 1 -Cl 2 / 76. BD*( 1) P 1 -Cl 4 0.80 0.62 0.021 2. BD ( 1) P 1 -Cl 3 / 74. BD*( 1) P 1 -Cl 2 0.80 0.62 0.021 2. BD ( 1) P 1 -Cl 3 / 76. BD*( 1) P 1 -Cl 4 0.80 0.62 0.021 3. BD ( 1) P 1 -Cl 4 / 74. BD*( 1) P 1 -Cl 2 0.80 0.62 0.021 3. BD ( 1) P 1 -Cl 4 / 75. BD*( 1) P 1 -Cl 3 0.80 0.62 0.021 10. CR ( 2)Cl 2 / 35. RY*( 2) P 1 1.59 10.67 0.117 15. CR ( 2)Cl 3 / 34. RY*( 1) P 1 1.19 10.67 0.101 20. CR ( 2)Cl 4 / 34. RY*( 1) P 1 1.19 10.67 0.101 24. LP ( 1) P 1 / 44. RY*( 1)Cl 2 0.55 1.18 0.023 24. LP ( 1) P 1 / 54. RY*( 1)Cl 3 0.55 1.18 0.023 24. LP ( 1) P 1 / 64. RY*( 1)Cl 4 0.55 1.18 0.023 25. LP ( 1)Cl 2 / 35. RY*( 2) P 1 1.21 1.36 0.036 25. LP ( 1)Cl 2 / 39. RY*( 6) P 1 0.57 1.30 0.024 25. LP ( 1)Cl 2 / 41. RY*( 8) P 1 0.82 1.50 0.031 26. LP ( 2)Cl 2 / 36. RY*( 3) P 1 1.12 0.81 0.027 26. LP ( 2)Cl 2 / 37. RY*( 4) P 1 1.51 0.90 0.033 26. LP ( 2)Cl 2 / 75. BD*( 1) P 1 -Cl 3 3.64 0.35 0.032 26. LP ( 2)Cl 2 / 76. BD*( 1) P 1 -Cl 4 3.64 0.35 0.032 27. LP ( 3)Cl 2 / 34. RY*( 1) P 1 1.66 0.77 0.032 27. LP ( 3)Cl 2 / 38. RY*( 5) P 1 1.16 0.88 0.029 27. LP ( 3)Cl 2 / 75. BD*( 1) P 1 -Cl 3 4.76 0.33 0.036 27. LP ( 3)Cl 2 / 76. BD*( 1) P 1 -Cl 4 4.76 0.33 0.036 28. LP ( 1)Cl 3 / 34. RY*( 1) P 1 0.91 1.36 0.031 28. LP ( 1)Cl 3 / 39. RY*( 6) P 1 0.57 1.30 0.024 28. LP ( 1)Cl 3 / 40. RY*( 7) P 1 0.62 1.50 0.027 29. LP ( 2)Cl 3 / 36. RY*( 3) P 1 1.12 0.81 0.027 29. LP ( 2)Cl 3 / 38. RY*( 5) P 1 1.13 0.90 0.029 29. LP ( 2)Cl 3 / 74. BD*( 1) P 1 -Cl 2 3.64 0.35 0.032 29. LP ( 2)Cl 3 / 76. BD*( 1) P 1 -Cl 4 3.64 0.35 0.032 30. LP ( 3)Cl 3 / 35. RY*( 2) P 1 1.24 0.77 0.028 30. LP ( 3)Cl 3 / 37. RY*( 4) P 1 0.87 0.88 0.025 30. LP ( 3)Cl 3 / 74. BD*( 1) P 1 -Cl 2 4.76 0.33 0.036 30. LP ( 3)Cl 3 / 76. BD*( 1) P 1 -Cl 4 4.76 0.33 0.036 31. LP ( 1)Cl 4 / 34. RY*( 1) P 1 0.91 1.36 0.031 31. LP ( 1)Cl 4 / 39. RY*( 6) P 1 0.57 1.30 0.024 31. LP ( 1)Cl 4 / 40. RY*( 7) P 1 0.62 1.50 0.027 32. LP ( 2)Cl 4 / 36. RY*( 3) P 1 1.12 0.81 0.027 32. LP ( 2)Cl 4 / 38. RY*( 5) P 1 1.13 0.90 0.029 32. LP ( 2)Cl 4 / 74. BD*( 1) P 1 -Cl 2 3.64 0.35 0.032 32. LP ( 2)Cl 4 / 75. BD*( 1) P 1 -Cl 3 3.64 0.35 0.032 33. LP ( 3)Cl 4 / 35. RY*( 2) P 1 1.24 0.77 0.028 33. LP ( 3)Cl 4 / 37. RY*( 4) P 1 0.87 0.88 0.025 33. LP ( 3)Cl 4 / 74. BD*( 1) P 1 -Cl 2 4.76 0.33 0.036 33. LP ( 3)Cl 4 / 75. BD*( 1) P 1 -Cl 3 4.76 0.33 0.036 74. BD*( 1) P 1 -Cl 2 / 35. RY*( 2) P 1 3.17 0.44 0.131 74. BD*( 1) P 1 -Cl 2 / 41. RY*( 8) P 1 0.56 0.58 0.068 74. BD*( 1) P 1 -Cl 2 / 44. RY*( 1)Cl 2 1.02 0.64 0.097 75. BD*( 1) P 1 -Cl 3 / 34. RY*( 1) P 1 2.38 0.44 0.114 75. BD*( 1) P 1 -Cl 3 / 35. RY*( 2) P 1 0.79 0.44 0.066 75. BD*( 1) P 1 -Cl 3 / 54. RY*( 1)Cl 3 1.02 0.64 0.097 76. BD*( 1) P 1 -Cl 4 / 34. RY*( 1) P 1 2.38 0.44 0.114 76. BD*( 1) P 1 -Cl 4 / 35. RY*( 2) P 1 0.79 0.44 0.066 76. BD*( 1) P 1 -Cl 4 / 64. RY*( 1)Cl 4 1.02 0.64 0.097 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (PCl3) 1. BD ( 1) P 1 -Cl 2 1.99266 -0.64579 75(g),76(g) 2. BD ( 1) P 1 -Cl 3 1.99266 -0.64579 74(g),76(g) 3. BD ( 1) P 1 -Cl 4 1.99266 -0.64579 74(g),75(g) 4. CR ( 1) P 1 2.00000 -76.83011 5. CR ( 2) P 1 1.99984 -7.00684 6. CR ( 3) P 1 1.99998 -4.85306 7. CR ( 4) P 1 1.99998 -4.85306 8. CR ( 5) P 1 1.99998 -4.84910 9. CR ( 1)Cl 2 2.00000 -100.54403 10. CR ( 2)Cl 2 1.99981 -10.25246 35(v) 11. CR ( 3)Cl 2 1.99999 -7.24485 12. CR ( 4)Cl 2 1.99996 -7.25101 13. CR ( 5)Cl 2 1.99998 -7.24590 14. CR ( 1)Cl 3 2.00000 -100.54403 15. CR ( 2)Cl 3 1.99981 -10.25246 34(v) 16. CR ( 3)Cl 3 1.99996 -7.24947 17. CR ( 4)Cl 3 1.99998 -7.24639 18. CR ( 5)Cl 3 1.99998 -7.24590 19. CR ( 1)Cl 4 2.00000 -100.54403 20. CR ( 2)Cl 4 1.99981 -10.25246 34(v) 21. CR ( 3)Cl 4 1.99996 -7.24947 22. CR ( 4)Cl 4 1.99998 -7.24639 23. CR ( 5)Cl 4 1.99998 -7.24590 24. LP ( 1) P 1 1.99677 -0.56002 44(v),54(v),64(v) 25. LP ( 1)Cl 2 1.99721 -0.93900 35(v),41(v),39(v) 26. LP ( 2)Cl 2 1.94464 -0.37285 75(v),76(v),37(v),36(v) 27. LP ( 3)Cl 2 1.93180 -0.35212 75(v),76(v),34(v),38(v) 28. LP ( 1)Cl 3 1.99721 -0.93900 34(v),40(v),39(v) 29. LP ( 2)Cl 3 1.94464 -0.37285 74(v),76(v),38(v),36(v) 30. LP ( 3)Cl 3 1.93180 -0.35212 74(v),76(v),35(v),37(v) 31. LP ( 1)Cl 4 1.99721 -0.93900 34(v),40(v),39(v) 32. LP ( 2)Cl 4 1.94464 -0.37285 74(v),75(v),38(v),36(v) 33. LP ( 3)Cl 4 1.93180 -0.35212 74(v),75(v),35(v),37(v) 34. RY*( 1) P 1 0.01946 0.41839 35. RY*( 2) P 1 0.01946 0.41839 36. RY*( 3) P 1 0.01100 0.44049 37. RY*( 4) P 1 0.00647 0.52685 38. RY*( 5) P 1 0.00647 0.52685 39. RY*( 6) P 1 0.00174 0.36061 40. RY*( 7) P 1 0.00169 0.55682 41. RY*( 8) P 1 0.00169 0.55682 42. RY*( 9) P 1 0.00000 0.38781 43. RY*( 10) P 1 0.00000 3.26877 44. RY*( 1)Cl 2 0.00157 0.62258 45. RY*( 2)Cl 2 0.00076 0.66541 46. RY*( 3)Cl 2 0.00040 0.79303 47. RY*( 4)Cl 2 0.00012 0.98843 48. RY*( 5)Cl 2 0.00011 0.59830 49. RY*( 6)Cl 2 0.00002 0.73946 50. RY*( 7)Cl 2 0.00000 0.77210 51. RY*( 8)Cl 2 0.00000 0.56970 52. RY*( 9)Cl 2 0.00000 4.17398 53. RY*( 10)Cl 2 0.00000 0.68635 54. RY*( 1)Cl 3 0.00157 0.62258 55. RY*( 2)Cl 3 0.00076 0.66541 56. RY*( 3)Cl 3 0.00040 0.79303 57. RY*( 4)Cl 3 0.00012 0.98843 58. RY*( 5)Cl 3 0.00011 0.59830 59. RY*( 6)Cl 3 0.00001 0.63497 60. RY*( 7)Cl 3 0.00001 0.87458 61. RY*( 8)Cl 3 0.00000 0.75743 62. RY*( 9)Cl 3 0.00000 0.59668 63. RY*( 10)Cl 3 0.00000 4.07792 64. RY*( 1)Cl 4 0.00157 0.62258 65. RY*( 2)Cl 4 0.00076 0.66541 66. RY*( 3)Cl 4 0.00040 0.79303 67. RY*( 4)Cl 4 0.00012 0.98843 68. RY*( 5)Cl 4 0.00011 0.59830 69. RY*( 6)Cl 4 0.00001 0.63497 70. RY*( 7)Cl 4 0.00001 0.87458 71. RY*( 8)Cl 4 0.00000 0.75743 72. RY*( 9)Cl 4 0.00000 0.59668 73. RY*( 10)Cl 4 0.00000 4.07792 74. BD*( 1) P 1 -Cl 2 0.10943 -0.02188 75(g),76(g),35(g),44(g) 41(g) 75. BD*( 1) P 1 -Cl 3 0.10943 -0.02188 74(g),76(g),34(g),54(g) 35(g) 76. BD*( 1) P 1 -Cl 4 0.10943 -0.02188 75(g),74(g),34(g),64(g) 35(g) ------------------------------- Total Lewis 65.59475 ( 99.3860%) Valence non-Lewis 0.32830 ( 0.4974%) Rydberg non-Lewis 0.07696 ( 0.1166%) ------------------------------- Total unit 1 66.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-0-3\SP\RB3LYP\6-31G(d)\Cl3P1\BESSELMAN\28-Dec-2017\0\ \#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity\\PC l3\\0,1\P\Cl,1,2.089928643\Cl,1,2.089928408,2,101.2786671\Cl,1,2.08992 8408,2,101.2786671,3,104.0715303,0\\Version=EM64L-G09RevD.01\State=1-A 1\HF=-1721.999096\RMSD=6.123e-09\Dipole=-0.214479,0.2748741,-0.1759286 \Quadrupole=-0.0356288,0.1821695,-0.1465407,-0.4344593,0.2780684,-0.35 63696\PG=C03V [C3(P1),3SGV(Cl1)]\\@ THE 2ND LAW OF THERMODYNAMICS HAS THE SAME DEGREE OF TRUTH AS THE STATEMENT THAT IF YOU THROW A TUMBLERFULL OF WATER INTO THE SEA, YOU CANNOT GET THE SAME TUMBLERFULL OF WATER OUT AGAIN. - J.C. MAXWELL, LETTER TO LORD RAYLEIGH, DECEMBER 6,1870 Job cpu time: 0 days 0 hours 0 minutes 15.3 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 28 06:04:30 2017.