Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/456306/Gau-15284.inp" -scrdir="/scratch/webmo-13362/456306/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 15285. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 13-Feb-2020 ****************************************** %NProcShared=6 Will use up to 6 processors via shared memory. ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,24=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=2103,126=1/1,12; 99/5=1,9=1/99; ---- PCl5 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 P Cl 1 B1 Cl 1 B2 2 A1 Cl 1 B3 2 A2 3 D1 0 Cl 1 B4 2 A3 3 D2 0 Cl 1 B5 2 A4 3 D3 0 Variables: B1 2.07075 B2 2.1777 B3 2.1777 B4 2.07075 B5 2.07075 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 2.070746 3 17 0 2.177703 0.000000 0.000000 4 17 0 -2.177703 0.000000 0.000000 5 17 0 0.000000 1.793319 -1.035373 6 17 0 0.000000 -1.793319 -1.035373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 Cl 2.070746 0.000000 3 Cl 2.177703 3.005059 0.000000 4 Cl 2.177703 3.005059 4.355406 0.000000 5 Cl 2.070746 3.586637 3.005059 3.005059 0.000000 6 Cl 2.070746 3.586637 3.005059 3.005059 3.586638 6 6 Cl 0.000000 Stoichiometry Cl5P Framework group D3H[O(P),C3(Cl.Cl),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 2.070746 0.000000 3 17 0 0.000000 0.000000 2.177703 4 17 0 0.000000 0.000000 -2.177703 5 17 0 1.793319 -1.035373 0.000000 6 17 0 -1.793319 -1.035373 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1234685 0.9079899 0.9079899 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1941330000D+05 0.1851598923D-02 0.2909420000D+04 0.1420619174D-01 0.6613640000D+03 0.6999945928D-01 0.1857590000D+03 0.2400788603D+00 0.5919430000D+02 0.4847617180D+00 0.2003100000D+02 0.3351998050D+00 SP 6 1.00 0.000000000000 0.3394780000D+03 -0.2782170105D-02 0.4564616191D-02 0.8101010000D+02 -0.3604990135D-01 0.3369357188D-01 0.2587800000D+02 -0.1166310044D+00 0.1397548834D+00 0.9452210000D+01 0.9683280364D-01 0.3393617168D+00 0.3665660000D+01 0.6144180231D+00 0.4509206237D+00 0.1467460000D+01 0.4037980152D+00 0.2385858009D+00 SP 3 1.00 0.000000000000 0.2156230000D+01 -0.2529241139D+00 -0.1776531273D-01 0.7489970000D+00 0.3285184468D-01 0.2740581964D+00 0.2831450000D+00 0.1081254762D+01 0.7854215630D+00 SP 1 1.00 0.000000000000 0.9983170000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.5500000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.2518010000D+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 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 27 symmetry adapted cartesian basis functions of B1 symmetry. There are 27 symmetry adapted cartesian basis functions of B2 symmetry. There are 48 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 27 symmetry adapted basis functions of B1 symmetry. There are 27 symmetry adapted basis functions of B2 symmetry. 114 basis functions, 312 primitive gaussians, 114 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 787.8049876360 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. NBasis= 114 RedAO= T EigKep= 5.74D-03 NBF= 48 12 27 27 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 48 12 27 27 ExpMin= 9.98D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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') (A2") (A1') (E') (E') (A1') (A2') (E') (E') (E") (E") (A2") (A1') (A2") (E") (E") (E') (E') (A1') (E') (E') (A2") (A1') (E') (E') (A2") (A1') (A1') (A2") (E') (E') (E") (E") (E') (E') (A1') (A2') (E') (E') (A2") (E") (E") Virtual (A1') (E') (E') (A2") (A1') (E') (E') (A2") (E') (E') (A1') (E") (E") (A1') (E') (E') (A2") (A2") (E') (E') (A2') (A1') (E") (E") (E') (E') (A1') (E") (E") (E') (E') (A2") (A1') (A2') (E") (E") (A1") (E") (E") (E') (E') (E') (E') (A1') (E") (E") (E') (E') (E") (E") (A2") (E') (E') (A2") (A1') (E') (E') (A1') (A1') (A1') (E') (E') (A2") (A1') The electronic state of the initial guess is 1-A1'. Keep R1 ints in memory in symmetry-blocked form, NReq=27138774. 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) = -2642.35683833 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 2.0030 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1') (E') (E') (A1') (A2") (A1') (E') (E') (A1') (A2") (A1') (E') (E') (A1') (A2') (E') (E') (E") (E") (A2") (A1') (A2") (E") (E") (E') (E') (A1') (E') (E') (A2") (A1') (E') (E') (A2") (A1') (A1') (E') (E') (A2") (E") (E") (E') (E') (A1') (A2') (A2") (E') (E') (E") (E") Virtual (A1') (E') (E') (A2") (E') (E') (A1') (A2") (E') (E') (A1') (E") (E") (A1') (E') (E') (A2") (A2") (E') (E') (A1') (A2') (E") (E") (A1') (E") (E") (E') (E') (E') (E') (A2") (A1') (A2') (E") (E") (A1") (E') (E') (E") (E") (E') (E') (A1') (E") (E") (E') (E') (E") (E") (A2") (E') (E') (A2") (A1') (E') (E') (A1') (A1') (A1') (E') (E') (A2") (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -101.59799-101.59799-101.59799-101.55572-101.55572 Alpha occ. eigenvalues -- -77.33334 -9.51714 -9.51714 -9.51713 -9.47474 Alpha occ. eigenvalues -- -9.47472 -7.28103 -7.28103 -7.28101 -7.27171 Alpha occ. eigenvalues -- -7.27170 -7.27170 -7.26988 -7.26988 -7.26987 Alpha occ. eigenvalues -- -7.23824 -7.23822 -7.22864 -7.22864 -7.22864 Alpha occ. eigenvalues -- -7.22864 -6.78098 -4.94439 -4.94439 -4.94256 Alpha occ. eigenvalues -- -0.95782 -0.88323 -0.88323 -0.84500 -0.82163 Alpha occ. eigenvalues -- -0.65580 -0.51041 -0.51041 -0.49478 -0.40632 Alpha occ. eigenvalues -- -0.40632 -0.39389 -0.39389 -0.36951 -0.36586 Alpha occ. eigenvalues -- -0.34898 -0.33336 -0.33336 -0.31436 -0.31436 Alpha virt. eigenvalues -- -0.16320 -0.06618 -0.06618 -0.02881 0.22353 Alpha virt. eigenvalues -- 0.22353 0.24847 0.29974 0.33038 0.33038 Alpha virt. eigenvalues -- 0.33570 0.36265 0.36265 0.40059 0.41736 Alpha virt. eigenvalues -- 0.41736 0.42106 0.44634 0.45994 0.45994 Alpha virt. eigenvalues -- 0.47943 0.48948 0.49156 0.49156 0.51852 Alpha virt. eigenvalues -- 0.52609 0.52609 0.54989 0.54989 0.63572 Alpha virt. eigenvalues -- 0.63572 0.70827 0.75193 0.79162 0.81540 Alpha virt. eigenvalues -- 0.81540 0.81599 0.82852 0.82852 0.84349 Alpha virt. eigenvalues -- 0.84349 0.85154 0.85154 0.87994 0.90046 Alpha virt. eigenvalues -- 0.90046 0.91834 0.91834 0.92513 0.92513 Alpha virt. eigenvalues -- 1.00361 1.01932 1.01932 1.13191 1.14226 Alpha virt. eigenvalues -- 1.20573 1.20573 1.27628 3.22498 4.17010 Alpha virt. eigenvalues -- 4.19731 4.19731 4.27993 4.28812 Molecular Orbital Coefficients: 1 2 3 4 5 (A1')--O (E')--O (E')--O (A1')--O (A2")--O Eigenvalues -- -101.59799-101.59799-101.59799-101.55572-101.55572 1 1 P 1S 0.00000 0.00000 0.00000 -0.00000 0.00000 2 2S -0.00003 -0.00000 0.00000 -0.00002 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 -0.00002 6 3S -0.00000 -0.00000 0.00000 -0.00016 0.00000 7 3PX 0.00000 0.00000 0.00009 0.00000 0.00000 8 3PY -0.00000 0.00009 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00008 10 4S 0.00000 0.00000 0.00000 0.00014 0.00000 11 4PX 0.00000 0.00000 -0.00011 0.00000 0.00000 12 4PY 0.00000 -0.00011 0.00000 -0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 14 5XX 0.00004 -0.00005 0.00000 0.00001 0.00000 15 5YY 0.00004 0.00005 0.00000 0.00001 0.00000 16 5ZZ -0.00003 -0.00000 0.00000 0.00014 0.00000 17 5XY 0.00000 0.00000 -0.00006 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 0.00002 0.00000 21 2S 0.00876 0.01238 0.00000 0.00000 0.00000 22 2PX 0.00000 0.00000 -0.00000 0.00000 0.00000 23 2PY -0.00003 -0.00004 0.00000 -0.00000 0.00000 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3S -0.01214 -0.01718 0.00000 0.00005 0.00000 26 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 27 3PY 0.00002 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0.00241 57 5YZ 0.00241 58 4 Cl 1S 1.99865 59 2S 1.98848 60 2PX 1.99232 61 2PY 1.99232 62 2PZ 1.98861 63 3S 1.46924 64 3PX 1.31395 65 3PY 1.31395 66 3PZ 0.96926 67 4S 0.55747 68 4PX 0.64764 69 4PY 0.64764 70 4PZ 0.32884 71 5XX -0.02282 72 5YY -0.02282 73 5ZZ 0.01251 74 5XY 0.00031 75 5XZ 0.00241 76 5YZ 0.00241 77 5 Cl 1S 1.99866 78 2S 1.98846 79 2PX 1.98935 80 2PY 1.99111 81 2PZ 1.99265 82 3S 1.48210 83 3PX 1.03841 84 3PY 1.20398 85 3PZ 1.35981 86 4S 0.53301 87 4PX 0.35235 88 4PY 0.49526 89 4PZ 0.60315 90 5XX 0.00483 91 5YY -0.01390 92 5ZZ -0.02414 93 5XY 0.00865 94 5XZ 0.00278 95 5YZ 0.00101 96 6 Cl 1S 1.99866 97 2S 1.98846 98 2PX 1.98935 99 2PY 1.99111 100 2PZ 1.99265 101 3S 1.48210 102 3PX 1.03841 103 3PY 1.20398 104 3PZ 1.35981 105 4S 0.53301 106 4PX 0.35235 107 4PY 0.49526 108 4PZ 0.60315 109 5XX 0.00483 110 5YY -0.01390 111 5ZZ -0.02414 112 5XY 0.00865 113 5XZ 0.00278 114 5YZ 0.00101 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 13.697354 0.181713 0.187103 0.187103 0.181713 0.181713 2 Cl 0.181713 17.060846 -0.089458 -0.089458 -0.028070 -0.028070 3 Cl 0.187103 -0.089458 17.256405 0.005259 -0.089458 -0.089458 4 Cl 0.187103 -0.089458 0.005259 17.256405 -0.089458 -0.089458 5 Cl 0.181713 -0.028070 -0.089458 -0.089458 17.060846 -0.028070 6 Cl 0.181713 -0.028070 -0.089458 -0.089458 -0.028070 17.060846 Mulliken charges: 1 1 P 0.383299 2 Cl -0.007504 3 Cl -0.180393 4 Cl -0.180393 5 Cl -0.007504 6 Cl -0.007504 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.383299 2 Cl -0.007504 3 Cl -0.180393 4 Cl -0.180393 5 Cl -0.007504 6 Cl -0.007504 Electronic spatial extent (au): = 1527.3894 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= -73.7869 YY= -73.7869 ZZ= -81.9420 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7183 YY= 2.7183 ZZ= -5.4367 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 4.9384 ZZZ= -0.0000 XYY= 0.0000 XXY= -4.9384 XXZ= -0.0000 XZZ= -0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -527.9499 YYYY= -527.9499 ZZZZ= -794.5051 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -175.9833 XXZZ= -233.8330 YYZZ= -233.8330 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.878049876360D+02 E-N=-7.853064103634D+03 KE= 2.634425928031D+03 Symmetry A1 KE= 1.471513601913D+03 Symmetry A2 KE= 9.163080676033D+01 Symmetry B1 KE= 5.356464051325D+02 Symmetry B2 KE= 5.356351142256D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1')--O -101.597986 136.906634 2 (E')--O -101.597986 136.906810 3 (E')--O -101.597986 136.906810 4 (A1')--O -101.555719 136.906748 5 (A2")--O -101.555719 136.906747 6 (A1')--O -77.333335 106.047286 7 (E')--O -9.517143 21.544186 8 (E')--O -9.517143 21.544186 9 (A1')--O -9.517129 21.545335 10 (A2")--O -9.474742 21.544620 11 (A1')--O -9.474720 21.544786 12 (E')--O -7.281033 20.533933 13 (E')--O -7.281033 20.533933 14 (A1')--O -7.281007 20.538391 15 (A2')--O -7.271708 20.549820 16 (E')--O -7.271696 20.551826 17 (E')--O -7.271696 20.551826 18 (E")--O -7.269876 20.551587 19 (E")--O -7.269876 20.551587 20 (A2")--O -7.269873 20.551826 21 (A1')--O -7.238239 20.534642 22 (A2")--O -7.238218 20.537574 23 (E")--O -7.228645 20.551558 24 (E")--O -7.228645 20.551558 25 (E')--O -7.228645 20.551585 26 (E')--O -7.228645 20.551585 27 (A1')--O -6.780981 15.699889 28 (E')--O -4.944387 14.720538 29 (E')--O -4.944387 14.720538 30 (A2")--O -4.942564 14.720895 31 (A1')--O -0.957825 2.429815 32 (E')--O -0.883231 3.054181 33 (E')--O -0.883231 3.054181 34 (A2")--O -0.845001 2.964196 35 (A1')--O -0.821631 3.310656 36 (A1')--O -0.655804 2.944774 37 (E')--O -0.510406 2.261201 38 (E')--O -0.510406 2.261201 39 (A2")--O -0.494784 2.218465 40 (E")--O -0.406322 2.072095 41 (E")--O -0.406322 2.072095 42 (E')--O -0.393895 2.254805 43 (E')--O -0.393895 2.254805 44 (A1')--O -0.369512 2.545645 45 (A2')--O -0.365864 2.471180 46 (A2")--O -0.348976 2.557831 47 (E')--O -0.333363 2.423137 48 (E')--O -0.333363 2.423137 49 (E")--O -0.314358 2.640163 50 (E")--O -0.314358 2.640163 51 (A1')--V -0.163203 3.259443 52 (E')--V -0.066176 2.520172 53 (E')--V -0.066176 2.520172 54 (A2")--V -0.028811 2.869040 55 (E')--V 0.223533 2.023563 56 (E')--V 0.223533 2.023563 57 (A1')--V 0.248468 2.056952 58 (A2")--V 0.299738 2.311608 59 (E')--V 0.330384 2.337318 60 (E')--V 0.330384 2.337318 61 (A1')--V 0.335702 2.159058 62 (E")--V 0.362646 2.831978 63 (E")--V 0.362646 2.831978 64 (A1')--V 0.400592 2.474894 65 (E')--V 0.417362 2.601637 66 (E')--V 0.417362 2.601637 67 (A2")--V 0.421060 2.209543 68 (A2")--V 0.446336 2.757583 69 (E')--V 0.459940 2.618800 70 (E')--V 0.459940 2.618800 71 (A1')--V 0.479429 1.921753 72 (A2')--V 0.489476 2.746290 73 (E")--V 0.491560 2.314268 74 (E")--V 0.491560 2.314268 75 (A1')--V 0.518521 2.743084 76 (E")--V 0.526094 2.345448 77 (E")--V 0.526094 2.345448 78 (E')--V 0.549888 2.603175 79 (E')--V 0.549888 2.603175 80 (E')--V 0.635718 2.583097 81 (E')--V 0.635718 2.583097 82 (A2")--V 0.708275 2.628831 83 (A1')--V 0.751934 3.052106 84 (A2')--V 0.791624 2.656396 85 (E")--V 0.815398 2.627433 86 (E")--V 0.815398 2.627433 87 (A1")--V 0.815988 2.625007 88 (E')--V 0.828517 2.657904 89 (E')--V 0.828517 2.657904 90 (E")--V 0.843486 2.651230 91 (E")--V 0.843486 2.651230 92 (E')--V 0.851536 2.660394 93 (E')--V 0.851536 2.660394 94 (A1')--V 0.879944 2.906331 95 (E")--V 0.900456 2.761507 96 (E")--V 0.900456 2.761507 97 (E')--V 0.918344 2.928384 98 (E')--V 0.918344 2.928384 99 (E")--V 0.925134 2.728273 100 (E")--V 0.925134 2.728273 101 (A2")--V 1.003612 2.961619 102 (E')--V 1.019319 2.779829 103 (E')--V 1.019319 2.779829 104 (A2")--V 1.131908 2.943998 105 (A1')--V 1.142256 2.867546 106 (E')--V 1.205725 3.067149 107 (E')--V 1.205725 3.067149 108 (A1')--V 1.276279 3.065972 109 (A1')--V 3.224980 10.984240 110 (A1')--V 4.170100 14.931759 111 (E')--V 4.197312 14.879608 112 (E')--V 4.197312 14.879608 113 (A2")--V 4.279926 14.844575 114 (A1')--V 4.288117 14.860347 Total kinetic energy from orbitals= 2.634425928031D+03 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/456306/Gau-15285.EIn" output file "/scratch/webmo-13362/456306/Gau-15285.EOu" message file "/scratch/webmo-13362/456306/Gau-15285.EMs" fchk file "/scratch/webmo-13362/456306/Gau-15285.EFC" mat. el file "/scratch/webmo-13362/456306/Gau-15285.EUF" Writing WrtUnf unformatted file "/scratch/webmo-13362/456306/Gau-15285.EUF" Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 Write SHELL TO ATOM MAP from file 0 offset 0 length 30 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 30 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 30 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 102 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 102 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 102 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 90 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 6 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 10 to matrix element file. Write BOND TYPES from file 0 offset 0 length 10 to matrix element file. Write ONIOM CHARGE/MULT from file 0 offset 0 length 32 to matrix element file. Write ONIOM ATOM LAYERS from file 0 offset 0 length 6 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 6 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 6 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 6 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 6 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 24 to matrix element file. Write SYMINF INTS from file 0 offset 0 length 26 to matrix element file. Write ROTTR TO SO from file 0 offset 0 length 12 to matrix element file. Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OPTIMIZATION FLAGS from file 0 offset 0 length 6 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 6 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 6 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 6 to matrix element file. Write REAL QUADRUPOLEMOMENT from file 0 offset 0 length 6 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 6 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 6 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 6 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 18 to matrix element file. Array NUCLEAR FORCE CONSTANTS on file 10585 does not exist. Write ELECTRIC DIPOLE MOMENT from file 0 offset 0 length 3 to matrix element file. Write NON-ADIABATIC COUPLING from file 10810 offset 0 length 18 to matrix element file. Write FINITE EM FIELD from file 10521 offset 0 length 35 to matrix element file. Write OVERLAP from file 10514 offset 0 length 6555 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 6555 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 6555 length 6555 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 6555 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 12996 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 19665 to matrix element file. Array DIP VEL INTEGRALS on file 10572 does not exist. Array R X DEL INTEGRALS on file 10572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 length 114 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 12996 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 6555 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 6555 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 6555 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 6555 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 7.0 *********************************** 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 (S101551) **************************** (c) Copyright 1996-2019 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program [NBO 7.0.7 (8-Sep-2019)] as: NBO 7.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, P. Karafiloglou, C. R. Landis, and F. Weinhold, Theoretical Chemistry Institute, University of Wisconsin, Madison, WI (2018) /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: PCl5 NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 P 1 s Cor( 1s) 2.00000 -75.96539 2 P 1 s Cor( 2s) 1.99999 -8.14856 3 P 1 s Val( 3s) 1.28588 -0.57081 4 P 1 s Ryd( 4s) 0.00139 0.65835 5 P 1 s Ryd( 5s) 0.00002 2.62633 6 P 1 px Cor( 2p) 1.99999 -4.94434 7 P 1 px Val( 3p) 0.80861 -0.26524 8 P 1 px Ryd( 4p) 0.01895 0.31184 9 P 1 py Cor( 2p) 1.99999 -4.94434 10 P 1 py Val( 3p) 0.80861 -0.26524 11 P 1 py Ryd( 4p) 0.01895 0.31184 12 P 1 pz Cor( 2p) 1.99999 -4.94251 13 P 1 pz Val( 3p) 0.87865 -0.26583 14 P 1 pz Ryd( 4p) 0.01239 0.39391 15 P 1 dxy Ryd( 3d) 0.02444 0.63567 16 P 1 dxz Ryd( 3d) 0.01234 0.53590 17 P 1 dyz Ryd( 3d) 0.01234 0.53590 18 P 1 dx2y2 Ryd( 3d) 0.02444 0.63567 19 P 1 dz2 Ryd( 3d) 0.04628 0.66082 20 Cl 2 s Cor( 1s) 2.00000 -101.52953 21 Cl 2 s Cor( 2s) 1.99999 -9.58514 22 Cl 2 s Val( 3s) 1.89602 -0.79802 23 Cl 2 s Ryd( 4s) 0.00269 0.66225 24 Cl 2 s Ryd( 5s) 0.00001 4.19701 25 Cl 2 px Cor( 2p) 2.00000 -7.27168 26 Cl 2 px Val( 3p) 1.89485 -0.36805 27 Cl 2 px Ryd( 4p) 0.00022 0.48308 28 Cl 2 py Cor( 2p) 1.99999 -7.28103 29 Cl 2 py Val( 3p) 1.38553 -0.36797 30 Cl 2 py Ryd( 4p) 0.00156 0.51982 31 Cl 2 pz Cor( 2p) 2.00000 -7.26985 32 Cl 2 pz Val( 3p) 1.97007 -0.36720 33 Cl 2 pz Ryd( 4p) 0.00105 0.48939 34 Cl 2 dxy Ryd( 3d) 0.00208 0.85015 35 Cl 2 dxz Ryd( 3d) 0.00005 0.81712 36 Cl 2 dyz Ryd( 3d) 0.00176 0.84980 37 Cl 2 dx2y2 Ryd( 3d) 0.00453 0.92261 38 Cl 2 dz2 Ryd( 3d) 0.00198 0.86302 39 Cl 3 s Cor( 1s) 2.00000 -101.48914 40 Cl 3 s Cor( 2s) 1.99999 -9.54094 41 Cl 3 s Val( 3s) 1.91720 -0.76903 42 Cl 3 s Ryd( 4s) 0.00189 0.58858 43 Cl 3 s Ryd( 5s) 0.00001 4.23908 44 Cl 3 px Cor( 2p) 2.00000 -7.22862 45 Cl 3 px Val( 3p) 1.96545 -0.33615 46 Cl 3 px Ryd( 4p) 0.00053 0.49516 47 Cl 3 py Cor( 2p) 2.00000 -7.22862 48 Cl 3 py Val( 3p) 1.96545 -0.33615 49 Cl 3 py Ryd( 4p) 0.00053 0.49516 50 Cl 3 pz Cor( 2p) 1.99999 -7.23822 51 Cl 3 pz Val( 3p) 1.41953 -0.32964 52 Cl 3 pz Ryd( 4p) 0.00120 0.55197 53 Cl 3 dxy Ryd( 3d) 0.00010 0.86318 54 Cl 3 dxz Ryd( 3d) 0.00125 0.86642 55 Cl 3 dyz Ryd( 3d) 0.00125 0.86642 56 Cl 3 dx2y2 Ryd( 3d) 0.00010 0.86318 57 Cl 3 dz2 Ryd( 3d) 0.00533 0.96239 58 Cl 4 s Cor( 1s) 2.00000 -101.48914 59 Cl 4 s Cor( 2s) 1.99999 -9.54094 60 Cl 4 s Val( 3s) 1.91720 -0.76903 61 Cl 4 s Ryd( 4s) 0.00189 0.58858 62 Cl 4 s Ryd( 5s) 0.00001 4.23908 63 Cl 4 px Cor( 2p) 2.00000 -7.22862 64 Cl 4 px Val( 3p) 1.96545 -0.33615 65 Cl 4 px Ryd( 4p) 0.00053 0.49516 66 Cl 4 py Cor( 2p) 2.00000 -7.22862 67 Cl 4 py Val( 3p) 1.96545 -0.33615 68 Cl 4 py Ryd( 4p) 0.00053 0.49516 69 Cl 4 pz Cor( 2p) 1.99999 -7.23822 70 Cl 4 pz Val( 3p) 1.41953 -0.32964 71 Cl 4 pz Ryd( 4p) 0.00120 0.55197 72 Cl 4 dxy Ryd( 3d) 0.00010 0.86318 73 Cl 4 dxz Ryd( 3d) 0.00125 0.86642 74 Cl 4 dyz Ryd( 3d) 0.00125 0.86642 75 Cl 4 dx2y2 Ryd( 3d) 0.00010 0.86318 76 Cl 4 dz2 Ryd( 3d) 0.00533 0.96239 77 Cl 5 s Cor( 1s) 2.00000 -101.52953 78 Cl 5 s Cor( 2s) 1.99999 -9.58514 79 Cl 5 s Val( 3s) 1.89602 -0.79802 80 Cl 5 s Ryd( 4s) 0.00269 0.66225 81 Cl 5 s Ryd( 5s) 0.00001 4.19701 82 Cl 5 px Cor( 2p) 1.99999 -7.27869 83 Cl 5 px Val( 3p) 1.51286 -0.36799 84 Cl 5 px Ryd( 4p) 0.00123 0.51063 85 Cl 5 py Cor( 2p) 2.00000 -7.27402 86 Cl 5 py Val( 3p) 1.76752 -0.36803 87 Cl 5 py Ryd( 4p) 0.00055 0.49226 88 Cl 5 pz Cor( 2p) 2.00000 -7.26985 89 Cl 5 pz Val( 3p) 1.97007 -0.36720 90 Cl 5 pz Ryd( 4p) 0.00105 0.48939 91 Cl 5 dxy Ryd( 3d) 0.00392 0.90450 92 Cl 5 dxz Ryd( 3d) 0.00133 0.84163 93 Cl 5 dyz Ryd( 3d) 0.00047 0.82529 94 Cl 5 dx2y2 Ryd( 3d) 0.00269 0.86826 95 Cl 5 dz2 Ryd( 3d) 0.00198 0.86302 96 Cl 6 s Cor( 1s) 2.00000 -101.52953 97 Cl 6 s Cor( 2s) 1.99999 -9.58514 98 Cl 6 s Val( 3s) 1.89602 -0.79802 99 Cl 6 s Ryd( 4s) 0.00269 0.66225 100 Cl 6 s Ryd( 5s) 0.00001 4.19701 101 Cl 6 px Cor( 2p) 1.99999 -7.27869 102 Cl 6 px Val( 3p) 1.51286 -0.36799 103 Cl 6 px Ryd( 4p) 0.00123 0.51063 104 Cl 6 py Cor( 2p) 2.00000 -7.27402 105 Cl 6 py Val( 3p) 1.76752 -0.36803 106 Cl 6 py Ryd( 4p) 0.00055 0.49226 107 Cl 6 pz Cor( 2p) 2.00000 -7.26985 108 Cl 6 pz Val( 3p) 1.97007 -0.36720 109 Cl 6 pz Ryd( 4p) 0.00105 0.48939 110 Cl 6 dxy Ryd( 3d) 0.00392 0.90450 111 Cl 6 dxz Ryd( 3d) 0.00133 0.84163 112 Cl 6 dyz Ryd( 3d) 0.00047 0.82529 113 Cl 6 dx2y2 Ryd( 3d) 0.00269 0.86826 114 Cl 6 dz2 Ryd( 3d) 0.00198 0.86302 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- P 1 1.04677 9.99996 3.78174 0.17153 13.95323 Cl 2 -0.16240 9.99998 7.14648 0.01594 17.16240 Cl 3 -0.27979 9.99998 7.26763 0.01218 17.27979 Cl 4 -0.27979 9.99998 7.26763 0.01218 17.27979 Cl 5 -0.16240 9.99998 7.14648 0.01594 17.16240 Cl 6 -0.16240 9.99998 7.14648 0.01594 17.16240 ==================================================================== * Total * 0.00000 59.99986 39.75643 0.24371 100.00000 Natural Population --------------------------------------------------------- Core 59.99986 ( 99.9998% of 60) Valence 39.75643 ( 99.3911% of 40) Natural Minimal Basis 99.75629 ( 99.7563% of 100) Natural Rydberg Basis 0.24371 ( 0.2437% of 100) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- P 1 [core]3s( 1.29)3p( 2.50)3d( 0.12)4p( 0.05) Cl 2 [core]3s( 1.90)3p( 5.25)3d( 0.01) Cl 3 [core]3s( 1.92)3p( 5.35)3d( 0.01) Cl 4 [core]3s( 1.92)3p( 5.35)3d( 0.01) Cl 5 [core]3s( 1.90)3p( 5.25)3d( 0.01) Cl 6 [core]3s( 1.90)3p( 5.25)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 98.58302 1.41698 30 4 0 16 4 4 2 2 1.89 98.58302 1.41698 30 4 0 16 1 4 3 3 1.90 98.58302 1.41698 30 4 0 16 4 4 4 2 1.90 98.58302 1.41698 30 4 0 16 4 4 ---------------------------------------------------------------------------- Strongly delocalized structure accepted ------------------------------------------------------- Core 59.99986 (100.000% of 60) Valence Lewis 38.58316 ( 96.458% of 40) ================== ============================= Total Lewis 98.58302 ( 98.583% of 100) ----------------------------------------------------- Valence non-Lewis 1.15859 ( 1.159% of 100) Rydberg non-Lewis 0.25839 ( 0.258% of 100) ================== ============================= Total non-Lewis 1.41698 ( 1.417% of 100) ------------------------------------------------------- (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)Cl 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99999) CR ( 2)Cl 3 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (2.00000) CR ( 3)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (2.00000) CR ( 4)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99999) CR ( 5)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (2.00000) CR ( 1)Cl 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99999) CR ( 2)Cl 4 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (2.00000) CR ( 3)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (2.00000) CR ( 4)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99999) CR ( 5)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (2.00000) CR ( 1)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 22. (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 23. (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 24. (2.00000) CR ( 4)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (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 26. (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 27. (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 28. (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 29. (2.00000) CR ( 4)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. (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 31. (1.98231) LP ( 1)Cl 2 s( 87.31%)p 0.15( 12.68%)d 0.00( 0.00%) 0.0000 0.0000 0.9344 -0.0009 0.0007 0.0000 0.0000 0.0000 0.0000 0.3560 -0.0078 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0054 0.0022 32. (1.97113) LP ( 2)Cl 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0096 0.0000 0.0000 -0.0212 0.0000 0.0000 33. (1.89658) 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 0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0299 0.0000 0.0000 0.0000 0.0000 34. (1.98442) LP ( 1)Cl 3 s( 89.33%)p 0.12( 10.67%)d 0.00( 0.00%) 0.0000 0.0000 0.9451 -0.0014 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3266 -0.0074 0.0000 0.0000 0.0000 0.0000 -0.0039 35. (1.96632) LP ( 2)Cl 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0011 -0.0200 0.0000 0.0000 0.0000 36. (1.96632) LP ( 3)Cl 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 0.0011 0.0000 37. (1.98442) LP ( 1)Cl 4 s( 89.33%)p 0.12( 10.67%)d 0.00( 0.00%) 0.0000 0.0000 0.9451 -0.0014 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3266 0.0074 0.0000 0.0000 0.0000 0.0000 -0.0039 38. (1.96632) LP ( 2)Cl 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8356 0.0052 0.0000 -0.5489 -0.0034 0.0000 0.0000 0.0000 0.0009 0.0167 -0.0110 -0.0006 0.0000 39. (1.96632) LP ( 3)Cl 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5489 0.0034 0.0000 0.8356 0.0052 0.0000 0.0000 0.0000 0.0006 0.0110 0.0167 0.0009 0.0000 40. (1.35792) LP ( 4)Cl 4 s( 10.65%)p 8.36( 88.98%)d 0.04( 0.38%) 0.0000 0.0000 0.3262 0.0060 -0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9432 -0.0153 0.0000 0.0000 0.0000 0.0000 0.0613 41. (1.98231) LP ( 1)Cl 5 s( 87.31%)p 0.15( 12.68%)d 0.00( 0.00%) 0.0000 0.0000 0.9344 -0.0009 0.0007 0.0000 0.3083 -0.0068 0.0000 -0.1780 0.0039 0.0000 0.0000 0.0000 0.0047 0.0000 0.0000 -0.0027 0.0022 42. (1.97113) LP ( 2)Cl 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0096 0.0000 -0.0184 0.0106 0.0000 0.0000 43. (1.89658) 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 0.0018 0.0000 0.8656 0.0032 0.0000 0.0000 0.0000 -0.0150 0.0000 0.0000 -0.0259 0.0000 44. (1.98231) LP ( 1)Cl 6 s( 87.31%)p 0.15( 12.68%)d 0.00( 0.00%) 0.0000 0.0000 0.9344 -0.0009 0.0007 0.0000 -0.3083 0.0068 0.0000 -0.1780 0.0039 0.0000 0.0000 0.0000 -0.0047 0.0000 0.0000 -0.0027 0.0022 45. (1.97113) LP ( 2)Cl 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0096 0.0000 0.0184 0.0106 0.0000 0.0000 46. (1.89658) 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 -0.0018 0.0000 0.8656 0.0032 0.0000 0.0000 0.0000 0.0150 0.0000 0.0000 -0.0259 0.0000 47. (1.96597) BD ( 1) P 1-Cl 2 ( 39.23%) 0.6264* P 1 s( 29.39%)p 2.34( 68.85%)d 0.06( 1.76%) 0.0000 0.0000 0.5421 -0.0013 0.0015 0.0000 0.0000 0.0000 0.0000 0.8087 0.0485 0.0000 -0.1793 -0.0017 0.0000 0.0000 0.0000 -0.1016 -0.0853 ( 60.77%) 0.7795*Cl 2 s( 12.66%)p 6.86( 86.83%)d 0.04( 0.52%) 0.0000 0.0000 0.3556 -0.0111 -0.0029 0.0000 0.0000 0.0000 0.0000 -0.9315 0.0260 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0609 -0.0381 48. (1.94317) BD ( 1) P 1-Cl 3 ( 35.89%) 0.5991* P 1 s( 11.19%)p 7.64( 85.51%)d 0.30( 3.30%) 0.0000 0.0000 0.3344 0.0070 -0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9247 0.0087 0.0000 0.0000 0.0000 0.0000 0.1818 ( 64.11%) 0.8007*Cl 3 s( 10.64%)p 8.36( 88.94%)d 0.04( 0.42%) 0.0000 0.0000 0.3262 -0.0074 -0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9428 0.0237 0.0000 0.0000 0.0000 0.0000 0.0647 49. (1.96597) BD ( 1) P 1-Cl 5 ( 39.23%) 0.6264* P 1 s( 29.39%)p 2.34( 68.85%)d 0.06( 1.76%) 0.0000 0.0000 0.5421 -0.0013 0.0015 0.0000 0.7004 0.0420 0.0000 -0.4043 -0.0243 0.0000 -0.1793 -0.0017 -0.0880 0.0000 0.0000 0.0508 -0.0853 ( 60.77%) 0.7795*Cl 5 s( 12.66%)p 6.86( 86.83%)d 0.04( 0.52%) 0.0000 0.0000 0.3556 -0.0111 -0.0029 0.0000 -0.8067 0.0226 0.0000 0.4657 -0.0130 0.0000 0.0000 0.0000 -0.0527 0.0000 0.0000 0.0304 -0.0381 50. (1.96597) BD ( 1) P 1-Cl 6 ( 39.23%) 0.6264* P 1 s( 29.39%)p 2.34( 68.85%)d 0.06( 1.76%) 0.0000 0.0000 0.5421 -0.0013 0.0015 0.0000 -0.7004 -0.0420 0.0000 -0.4043 -0.0243 0.0000 -0.1793 -0.0017 0.0880 0.0000 0.0000 0.0508 -0.0853 ( 60.77%) 0.7795*Cl 6 s( 12.66%)p 6.86( 86.83%)d 0.04( 0.52%) 0.0000 0.0000 0.3556 -0.0111 -0.0029 0.0000 0.8067 -0.0226 0.0000 0.4657 -0.0130 0.0000 0.0000 0.0000 0.0527 0.0000 0.0000 0.0304 -0.0381 ---------------- non-Lewis ---------------------------------------------------- 51. (0.28241) BD*( 1) P 1-Cl 2 ( 60.77%) 0.7795* P 1 s( 29.39%)p 2.34( 68.85%)d 0.06( 1.76%) 0.0000 0.0000 0.5421 -0.0013 0.0015 0.0000 0.0000 0.0000 0.0000 0.8087 0.0485 0.0000 -0.1793 -0.0017 0.0000 0.0000 0.0000 -0.1016 -0.0853 ( 39.23%) -0.6264*Cl 2 s( 12.66%)p 6.86( 86.83%)d 0.04( 0.52%) 0.0000 0.0000 0.3556 -0.0111 -0.0029 0.0000 0.0000 0.0000 0.0000 -0.9315 0.0260 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0609 -0.0381 52. (0.31136) BD*( 1) P 1-Cl 3 ( 64.11%) 0.8007* P 1 s( 11.19%)p 7.64( 85.51%)d 0.30( 3.30%) 0.0000 0.0000 0.3344 0.0070 -0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9247 0.0087 0.0000 0.0000 0.0000 0.0000 0.1818 ( 35.89%) -0.5991*Cl 3 s( 10.64%)p 8.36( 88.94%)d 0.04( 0.42%) 0.0000 0.0000 0.3262 -0.0074 -0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9428 0.0237 0.0000 0.0000 0.0000 0.0000 0.0647 53. (0.28241) BD*( 1) P 1-Cl 5 ( 60.77%) 0.7795* P 1 s( 29.39%)p 2.34( 68.85%)d 0.06( 1.76%) 0.0000 0.0000 0.5421 -0.0013 0.0015 0.0000 0.7004 0.0420 0.0000 -0.4043 -0.0243 0.0000 -0.1793 -0.0017 -0.0880 0.0000 0.0000 0.0508 -0.0853 ( 39.23%) -0.6264*Cl 5 s( 12.66%)p 6.86( 86.83%)d 0.04( 0.52%) 0.0000 0.0000 0.3556 -0.0111 -0.0029 0.0000 -0.8067 0.0226 0.0000 0.4657 -0.0130 0.0000 0.0000 0.0000 -0.0527 0.0000 0.0000 0.0304 -0.0381 54. (0.28241) BD*( 1) P 1-Cl 6 ( 60.77%) 0.7795* P 1 s( 29.39%)p 2.34( 68.85%)d 0.06( 1.76%) 0.0000 0.0000 0.5421 -0.0013 0.0015 0.0000 -0.7004 -0.0420 0.0000 -0.4043 -0.0243 0.0000 -0.1793 -0.0017 0.0880 0.0000 0.0000 0.0508 -0.0853 ( 39.23%) -0.6264*Cl 6 s( 12.66%)p 6.86( 86.83%)d 0.04( 0.52%) 0.0000 0.0000 0.3556 -0.0111 -0.0029 0.0000 0.8067 -0.0226 0.0000 0.4657 -0.0130 0.0000 0.0000 0.0000 0.0527 0.0000 0.0000 0.0304 -0.0381 55. (0.09547) RY ( 1) P 1 s( 0.76%)p 6.64( 5.03%)d99.99( 94.22%) 0.0000 0.0000 0.0801 0.0295 -0.0170 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2204 0.0408 0.0000 0.0000 0.0000 0.0000 0.9707 56. (0.03996) RY ( 2) P 1 s( 0.00%)p 1.00( 44.55%)d 1.24( 55.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0017 -0.0086 0.0000 0.1328 -0.6541 0.0000 0.0000 0.0000 0.0097 0.0000 0.0000 0.7446 0.0000 57. (0.03996) RY ( 3) P 1 s( 0.00%)p 1.00( 44.55%)d 1.24( 55.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1328 -0.6541 0.0000 -0.0017 0.0086 0.0000 0.0000 0.0000 0.7446 0.0000 0.0000 -0.0097 0.0000 58. (0.01246) RY ( 4) P 1 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 0.0000 0.0000 0.0034 0.0004 -0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9991 0.0000 0.0000 0.0000 0.0000 0.0416 59. (0.01234) RY ( 5) 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 60. (0.01234) RY ( 6) 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 61. (0.00684) RY ( 7) P 1 s( 0.00%)p 1.00( 57.00%)d 0.75( 43.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0371 0.7540 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6558 0.0000 0.0000 0.0000 0.0000 62. (0.00684) RY ( 8) P 1 s( 0.00%)p 1.00( 57.00%)d 0.75( 43.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0371 0.7540 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6558 0.0000 63. (0.00135) RY ( 9) P 1 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 0.0000 0.0000 -0.0026 0.9993 0.0206 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0006 -0.0009 0.0000 0.0000 0.0000 0.0000 -0.0299 64. (0.00000) RY (10) P 1 s( 99.97%)p 0.00( 0.00%)d 0.00( 0.03%) 65. (0.00427) RY ( 1)Cl 2 s( 68.86%)p 0.40( 27.68%)d 0.05( 3.45%) 0.0000 0.0000 0.0088 0.8298 0.0052 0.0000 0.0000 0.0000 0.0000 -0.0355 -0.5250 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1687 0.0778 66. (0.00142) RY ( 2)Cl 2 s( 0.00%)p 1.00( 50.04%)d 1.00( 49.96%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0082 0.7074 0.0000 0.0000 0.7068 0.0000 0.0000 67. (0.00054) RY ( 3)Cl 2 s( 0.00%)p 1.00( 31.80%)d 2.14( 68.20%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0226 0.5635 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8258 0.0000 0.0000 0.0000 0.0000 68. (0.00033) RY ( 4)Cl 2 s( 0.00%)p 1.00( 50.00%)d 1.00( 50.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0218 -0.7068 0.0000 0.0000 0.7071 0.0000 0.0000 69. (0.00017) RY ( 5)Cl 2 s( 2.55%)p 0.09( 0.24%)d38.13( 97.21%) 0.0000 0.0000 -0.0140 0.1247 -0.0987 0.0000 0.0000 0.0000 0.0000 0.0459 -0.0161 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2055 -0.9643 70. (0.00012) RY ( 6)Cl 2 s( 8.69%)p 0.51( 4.40%)d10.00( 86.91%) 0.0000 0.0000 -0.0114 0.2934 -0.0257 0.0000 0.0000 0.0000 0.0000 0.0475 0.2043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9029 0.2320 71. (0.00005) RY ( 7)Cl 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 72. (0.00003) RY ( 8)Cl 2 s( 0.00%)p 1.00( 68.29%)d 0.46( 31.71%) 73. (0.00001) RY ( 9)Cl 2 s( 28.00%)p 2.24( 62.65%)d 0.33( 9.35%) 74. (0.00000) RY (10)Cl 2 s( 91.93%)p 0.06( 5.52%)d 0.03( 2.56%) 75. (0.00306) RY ( 1)Cl 3 s( 67.32%)p 0.41( 27.38%)d 0.08( 5.29%) 0.0000 0.0000 0.0075 0.8204 0.0077 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0328 -0.5223 0.0000 0.0000 0.0000 0.0000 -0.2300 76. (0.00073) RY ( 2)Cl 3 s( 0.00%)p 1.00( 48.43%)d 1.07( 51.57%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0100 0.6958 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0310 0.7175 0.0000 0.0000 0.0000 77. (0.00073) RY ( 3)Cl 3 s( 0.00%)p 1.00( 48.43%)d 1.07( 51.57%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0100 0.6958 0.0000 0.0000 0.0000 0.0000 0.0000 0.7175 0.0310 0.0000 78. (0.00026) RY ( 4)Cl 3 s( 0.00%)p 1.00( 36.34%)d 1.75( 63.66%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0143 0.6026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5687 -0.5596 0.0000 0.0000 0.0000 79. (0.00026) RY ( 5)Cl 3 s( 0.00%)p 1.00( 36.34%)d 1.75( 63.66%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0143 0.6026 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5596 -0.5687 0.0000 80. (0.00006) RY ( 6)Cl 3 s( 4.54%)p 5.37( 24.42%)d15.63( 71.03%) 81. (0.00005) RY ( 7)Cl 3 s( 32.40%)p 1.42( 46.10%)d 0.66( 21.50%) 82. (0.00002) RY ( 8)Cl 3 s( 0.00%)p 1.00( 15.28%)d 5.54( 84.72%) 83. (0.00002) RY ( 9)Cl 3 s( 0.00%)p 1.00( 15.28%)d 5.54( 84.72%) 84. (0.00000) RY (10)Cl 3 s( 95.76%)p 0.03( 2.49%)d 0.02( 1.76%) 85. (0.00271) RY ( 1)Cl 4 s( 67.14%)p 0.41( 27.39%)d 0.08( 5.47%) 0.0000 0.0000 0.0023 0.8194 0.0077 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0177 0.5231 0.0000 0.0000 0.0000 0.0000 -0.2338 86. (0.00073) RY ( 2)Cl 4 s( 0.00%)p 1.00( 48.43%)d 1.07( 51.57%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0100 -0.6958 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0310 0.7175 0.0000 0.0000 0.0000 87. (0.00073) RY ( 3)Cl 4 s( 0.00%)p 1.00( 48.43%)d 1.07( 51.57%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0100 -0.6958 0.0000 0.0000 0.0000 0.0000 0.0000 0.7175 -0.0310 0.0000 88. (0.00026) RY ( 4)Cl 4 s( 0.00%)p 1.00( 36.34%)d 1.75( 63.66%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0143 0.6026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5687 0.5596 0.0000 0.0000 0.0000 89. (0.00026) RY ( 5)Cl 4 s( 0.00%)p 1.00( 36.34%)d 1.75( 63.66%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0143 0.6026 0.0000 0.0000 0.0000 0.0000 0.0000 0.5596 -0.5687 0.0000 90. (0.00006) RY ( 6)Cl 4 s( 4.62%)p 5.42( 25.03%)d15.24( 70.36%) 91. (0.00005) RY ( 7)Cl 4 s( 32.51%)p 1.40( 45.45%)d 0.68( 22.04%) 92. (0.00002) RY ( 8)Cl 4 s( 0.00%)p 1.00( 15.28%)d 5.54( 84.72%) 93. (0.00002) RY ( 9)Cl 4 s( 0.00%)p 1.00( 15.28%)d 5.54( 84.72%) 94. (0.00000) RY (10)Cl 4 s( 95.75%)p 0.03( 2.49%)d 0.02( 1.76%) 95. (0.00427) RY ( 1)Cl 5 s( 68.86%)p 0.40( 27.68%)d 0.05( 3.45%) 0.0000 0.0000 0.0088 0.8298 0.0052 0.0000 -0.0307 -0.4546 0.0000 0.0177 0.2625 0.0000 0.0000 0.0000 0.1461 0.0000 0.0000 -0.0844 0.0778 96. (0.00142) RY ( 2)Cl 5 s( 0.00%)p 1.00( 50.04%)d 1.00( 49.96%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0082 0.7074 0.0000 0.6121 -0.3534 0.0000 0.0000 97. (0.00054) RY ( 3)Cl 5 s( 0.00%)p 1.00( 31.80%)d 2.14( 68.20%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0113 0.2817 0.0000 0.0196 0.4880 0.0000 0.0000 0.0000 0.4129 0.0000 0.0000 0.7152 0.0000 98. (0.00033) RY ( 4)Cl 5 s( 0.00%)p 1.00( 50.00%)d 1.00( 50.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0218 0.7068 0.0000 -0.6124 0.3535 0.0000 0.0000 99. (0.00017) RY ( 5)Cl 5 s( 2.55%)p 0.09( 0.24%)d38.13( 97.21%) 0.0000 0.0000 -0.0140 0.1247 -0.0987 0.0000 0.0397 -0.0140 0.0000 -0.0229 0.0081 0.0000 0.0000 0.0000 -0.1779 0.0000 0.0000 0.1027 -0.9643 100. (0.00012) RY ( 6)Cl 5 s( 8.69%)p 0.51( 4.40%)d10.00( 86.91%) 0.0000 0.0000 -0.0114 0.2934 -0.0257 0.0000 0.0411 0.1770 0.0000 -0.0237 -0.1022 0.0000 0.0000 0.0000 -0.7820 0.0000 0.0000 0.4515 0.2320 101. (0.00005) RY ( 7)Cl 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 102. (0.00003) RY ( 8)Cl 5 s( 0.00%)p 1.00( 68.29%)d 0.46( 31.71%) 103. (0.00001) RY ( 9)Cl 5 s( 28.00%)p 2.24( 62.65%)d 0.33( 9.35%) 104. (0.00000) RY (10)Cl 5 s( 91.93%)p 0.06( 5.52%)d 0.03( 2.56%) 105. (0.00427) RY ( 1)Cl 6 s( 68.86%)p 0.40( 27.68%)d 0.05( 3.45%) 0.0000 0.0000 0.0088 0.8298 0.0052 0.0000 0.0307 0.4546 0.0000 0.0177 0.2625 0.0000 0.0000 0.0000 -0.1461 0.0000 0.0000 -0.0844 0.0778 106. (0.00142) RY ( 2)Cl 6 s( 0.00%)p 1.00( 50.04%)d 1.00( 49.96%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0082 0.7074 0.0000 -0.6121 -0.3534 0.0000 0.0000 107. (0.00054) RY ( 3)Cl 6 s( 0.00%)p 1.00( 31.80%)d 2.14( 68.20%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0113 -0.2817 0.0000 0.0196 0.4880 0.0000 0.0000 0.0000 -0.4129 0.0000 0.0000 0.7152 0.0000 108. (0.00033) RY ( 4)Cl 6 s( 0.00%)p 1.00( 50.00%)d 1.00( 50.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0218 0.7068 0.0000 0.6124 0.3535 0.0000 0.0000 109. (0.00017) RY ( 5)Cl 6 s( 2.55%)p 0.09( 0.24%)d38.13( 97.21%) 0.0000 0.0000 -0.0140 0.1247 -0.0987 0.0000 -0.0397 0.0140 0.0000 -0.0229 0.0081 0.0000 0.0000 0.0000 0.1779 0.0000 0.0000 0.1027 -0.9643 110. (0.00012) RY ( 6)Cl 6 s( 8.69%)p 0.51( 4.40%)d10.00( 86.91%) 0.0000 0.0000 -0.0114 0.2934 -0.0257 0.0000 -0.0411 -0.1770 0.0000 -0.0237 -0.1022 0.0000 0.0000 0.0000 0.7820 0.0000 0.0000 0.4515 0.2320 111. (0.00005) RY ( 7)Cl 6 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 112. (0.00003) RY ( 8)Cl 6 s( 0.00%)p 1.00( 68.29%)d 0.46( 31.71%) 113. (0.00001) RY ( 9)Cl 6 s( 28.00%)p 2.24( 62.65%)d 0.33( 9.35%) 114. (0.00000) RY (10)Cl 6 s( 91.93%)p 0.06( 5.52%)d 0.03( 2.56%) 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 =============================================================================== 32. LP ( 2)Cl 2 -- -- 177.2 270.0 -- -- -- -- 33. LP ( 3)Cl 2 -- -- 90.0 184.1 -- -- -- -- 35. LP ( 2)Cl 3 -- -- 92.8 179.8 -- -- -- -- 36. LP ( 3)Cl 3 -- -- 92.8 270.0 -- -- -- -- 38. LP ( 2)Cl 4 -- -- 87.2 146.7 -- -- -- -- 39. LP ( 3)Cl 4 -- -- 87.2 56.5 -- -- -- -- 42. LP ( 2)Cl 5 -- -- 2.8 150.0 -- -- -- -- 43. LP ( 3)Cl 5 -- -- 90.0 64.1 -- -- -- -- 45. LP ( 2)Cl 6 -- -- 177.2 30.0 -- -- -- -- 46. LP ( 3)Cl 6 -- -- 90.0 115.9 -- -- -- -- 47. BD ( 1) P 1-Cl 2 90.0 90.0 98.1 90.0 8.1 -- -- -- 49. BD ( 1) P 1-Cl 5 90.0 330.0 98.1 330.0 8.1 -- -- -- 50. BD ( 1) P 1-Cl 6 90.0 210.0 98.1 210.0 8.1 -- -- -- 3-Center, 4-Electron A:-B-:C Hyperbonds (A-B :C <=> A: B-C) [threshold for detection: 33.3%] NBOs 3-center hybrids ------------- ---------------- Hyperbond A:-B-:C %A-B/%B-C occ BD(A-B) LP(C) h(A) h(B) h(C) ------------------- --------- ------ ------- ----- ---- ---- ---- 1. Cl 3:- P 1-:Cl 4 66.5/33.5 3.6124 48 40 49 50 40 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol (Intermolecular threshold: 0.05 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 31. LP ( 1)Cl 2 53. BD*( 1) P 1-Cl 5 1.30 0.68 0.027 31. LP ( 1)Cl 2 54. BD*( 1) P 1-Cl 6 1.30 0.68 0.027 31. LP ( 1)Cl 2 56. RY ( 2) P 1 1.48 1.15 0.037 31. LP ( 1)Cl 2 62. RY ( 8) P 1 2.49 1.29 0.050 32. LP ( 2)Cl 2 52. BD*( 1) P 1-Cl 3 6.46 0.31 0.040 32. LP ( 2)Cl 2 60. RY ( 6) P 1 2.39 0.90 0.041 33. LP ( 3)Cl 2 53. BD*( 1) P 1-Cl 5 8.67 0.29 0.045 33. LP ( 3)Cl 2 54. BD*( 1) P 1-Cl 6 8.67 0.29 0.045 33. LP ( 3)Cl 2 57. RY ( 3) P 1 4.15 0.76 0.050 34. LP ( 1)Cl 3 58. RY ( 4) P 1 3.77 1.13 0.058 35. LP ( 2)Cl 3 53. BD*( 1) P 1-Cl 5 3.00 0.26 0.025 35. LP ( 2)Cl 3 54. BD*( 1) P 1-Cl 6 3.00 0.26 0.025 35. LP ( 2)Cl 3 59. RY ( 5) P 1 1.72 0.87 0.035 36. LP ( 3)Cl 3 51. BD*( 1) P 1-Cl 2 3.99 0.26 0.029 36. LP ( 3)Cl 3 53. BD*( 1) P 1-Cl 5 1.00 0.26 0.014 36. LP ( 3)Cl 3 54. BD*( 1) P 1-Cl 6 1.00 0.26 0.014 36. LP ( 3)Cl 3 60. RY ( 6) P 1 1.72 0.87 0.035 41. LP ( 1)Cl 5 51. BD*( 1) P 1-Cl 2 1.30 0.68 0.027 41. LP ( 1)Cl 5 54. BD*( 1) P 1-Cl 6 1.30 0.68 0.027 41. LP ( 1)Cl 5 57. RY ( 3) P 1 1.13 1.15 0.032 41. LP ( 1)Cl 5 61. RY ( 7) P 1 1.87 1.29 0.044 41. LP ( 1)Cl 5 62. RY ( 8) P 1 0.62 1.29 0.025 42. LP ( 2)Cl 5 52. BD*( 1) P 1-Cl 3 6.46 0.31 0.040 42. LP ( 2)Cl 5 59. RY ( 5) P 1 1.79 0.90 0.036 42. LP ( 2)Cl 5 60. RY ( 6) P 1 0.60 0.90 0.021 43. LP ( 3)Cl 5 51. BD*( 1) P 1-Cl 2 8.67 0.29 0.045 43. LP ( 3)Cl 5 54. BD*( 1) P 1-Cl 6 8.67 0.29 0.045 43. LP ( 3)Cl 5 56. RY ( 2) P 1 3.16 0.76 0.044 43. LP ( 3)Cl 5 57. RY ( 3) P 1 0.99 0.76 0.025 44. LP ( 1)Cl 6 51. BD*( 1) P 1-Cl 2 1.30 0.68 0.027 44. LP ( 1)Cl 6 53. BD*( 1) P 1-Cl 5 1.30 0.68 0.027 44. LP ( 1)Cl 6 57. RY ( 3) P 1 1.10 1.15 0.032 44. LP ( 1)Cl 6 61. RY ( 7) P 1 1.87 1.29 0.044 44. LP ( 1)Cl 6 62. RY ( 8) P 1 0.62 1.29 0.025 45. LP ( 2)Cl 6 52. BD*( 1) P 1-Cl 3 6.46 0.31 0.040 45. LP ( 2)Cl 6 59. RY ( 5) P 1 1.79 0.90 0.036 45. LP ( 2)Cl 6 60. RY ( 6) P 1 0.60 0.90 0.021 46. LP ( 3)Cl 6 51. BD*( 1) P 1-Cl 2 8.67 0.29 0.045 46. LP ( 3)Cl 6 53. BD*( 1) P 1-Cl 5 8.67 0.29 0.045 46. LP ( 3)Cl 6 56. RY ( 2) P 1 3.06 0.76 0.043 46. LP ( 3)Cl 6 57. RY ( 3) P 1 1.08 0.76 0.026 47. BD ( 1) P 1-Cl 2 51. BD*( 1) P 1-Cl 2 1.77 0.59 0.029 47. BD ( 1) P 1-Cl 2 52. BD*( 1) P 1-Cl 3 5.54 0.60 0.052 47. BD ( 1) P 1-Cl 2 53. BD*( 1) P 1-Cl 5 3.15 0.59 0.038 47. BD ( 1) P 1-Cl 2 54. BD*( 1) P 1-Cl 6 3.15 0.59 0.038 47. BD ( 1) P 1-Cl 2 55. RY ( 1) P 1 0.57 1.27 0.024 48. BD ( 1) P 1-Cl 3 51. BD*( 1) P 1-Cl 2 2.55 0.50 0.032 48. BD ( 1) P 1-Cl 3 52. BD*( 1) P 1-Cl 3 1.81 0.52 0.027 48. BD ( 1) P 1-Cl 3 53. BD*( 1) P 1-Cl 5 2.55 0.50 0.032 48. BD ( 1) P 1-Cl 3 54. BD*( 1) P 1-Cl 6 2.55 0.50 0.032 48. BD ( 1) P 1-Cl 3 55. RY ( 1) P 1 2.34 1.18 0.047 48. BD ( 1) P 1-Cl 3 66. RY ( 2)Cl 2 0.52 1.16 0.022 48. BD ( 1) P 1-Cl 3 96. RY ( 2)Cl 5 0.52 1.16 0.022 48. BD ( 1) P 1-Cl 3 106. RY ( 2)Cl 6 0.52 1.16 0.022 49. BD ( 1) P 1-Cl 5 51. BD*( 1) P 1-Cl 2 3.15 0.59 0.038 49. BD ( 1) P 1-Cl 5 52. BD*( 1) P 1-Cl 3 5.54 0.60 0.052 49. BD ( 1) P 1-Cl 5 53. BD*( 1) P 1-Cl 5 1.77 0.59 0.029 49. BD ( 1) P 1-Cl 5 54. BD*( 1) P 1-Cl 6 3.15 0.59 0.038 49. BD ( 1) P 1-Cl 5 55. RY ( 1) P 1 0.57 1.27 0.024 50. BD ( 1) P 1-Cl 6 51. BD*( 1) P 1-Cl 2 3.15 0.59 0.038 50. BD ( 1) P 1-Cl 6 52. BD*( 1) P 1-Cl 3 5.54 0.60 0.052 50. BD ( 1) P 1-Cl 6 53. BD*( 1) P 1-Cl 5 3.15 0.59 0.038 50. BD ( 1) P 1-Cl 6 54. BD*( 1) P 1-Cl 6 1.77 0.59 0.029 50. BD ( 1) P 1-Cl 6 55. RY ( 1) P 1 0.57 1.27 0.024 from unit 1 to unit 2 32. LP ( 2)Cl 2 91. RY ( 7)Cl 4 0.05 0.88 0.006 42. LP ( 2)Cl 5 91. RY ( 7)Cl 4 0.05 0.88 0.006 45. LP ( 2)Cl 6 91. RY ( 7)Cl 4 0.05 0.88 0.006 47. BD ( 1) P 1-Cl 2 85. RY ( 1)Cl 4 0.65 1.31 0.026 47. BD ( 1) P 1-Cl 2 87. RY ( 3)Cl 4 0.23 1.29 0.015 48. BD ( 1) P 1-Cl 3 85. RY ( 1)Cl 4 0.34 1.22 0.018 49. BD ( 1) P 1-Cl 5 85. RY ( 1)Cl 4 0.65 1.31 0.026 49. BD ( 1) P 1-Cl 5 86. RY ( 2)Cl 4 0.17 1.29 0.013 49. BD ( 1) P 1-Cl 5 87. RY ( 3)Cl 4 0.06 1.29 0.008 50. BD ( 1) P 1-Cl 6 85. RY ( 1)Cl 4 0.65 1.31 0.026 50. BD ( 1) P 1-Cl 6 86. RY ( 2)Cl 4 0.17 1.29 0.013 50. BD ( 1) P 1-Cl 6 87. RY ( 3)Cl 4 0.06 1.29 0.008 from unit 2 to unit 1 37. LP ( 1)Cl 4 51. BD*( 1) P 1-Cl 2 1.33 0.66 0.026 37. LP ( 1)Cl 4 52. BD*( 1) P 1-Cl 3 12.87 0.67 0.083 37. LP ( 1)Cl 4 53. BD*( 1) P 1-Cl 5 1.33 0.66 0.026 37. LP ( 1)Cl 4 54. BD*( 1) P 1-Cl 6 1.33 0.66 0.026 37. LP ( 1)Cl 4 55. RY ( 1) P 1 1.48 1.34 0.040 37. LP ( 1)Cl 4 58. RY ( 4) P 1 3.61 1.13 0.057 37. LP ( 1)Cl 4 63. RY ( 9) P 1 0.19 1.42 0.015 37. LP ( 1)Cl 4 66. RY ( 2)Cl 2 0.05 1.32 0.007 37. LP ( 1)Cl 4 96. RY ( 2)Cl 5 0.05 1.32 0.007 37. LP ( 1)Cl 4 106. RY ( 2)Cl 6 0.05 1.32 0.007 38. LP ( 2)Cl 4 51. BD*( 1) P 1-Cl 2 1.20 0.26 0.016 38. LP ( 2)Cl 4 53. BD*( 1) P 1-Cl 5 3.98 0.26 0.029 38. LP ( 2)Cl 4 54. BD*( 1) P 1-Cl 6 0.81 0.26 0.013 38. LP ( 2)Cl 4 56. RY ( 2) P 1 0.14 0.73 0.009 38. LP ( 2)Cl 4 57. RY ( 3) P 1 0.34 0.73 0.014 38. LP ( 2)Cl 4 59. RY ( 5) P 1 1.20 0.87 0.029 38. LP ( 2)Cl 4 60. RY ( 6) P 1 0.52 0.87 0.019 38. LP ( 2)Cl 4 61. RY ( 7) P 1 0.14 0.87 0.010 38. LP ( 2)Cl 4 62. RY ( 8) P 1 0.06 0.87 0.006 38. LP ( 2)Cl 4 95. RY ( 1)Cl 5 0.06 1.05 0.007 38. LP ( 2)Cl 4 99. RY ( 5)Cl 5 0.08 1.28 0.009 39. LP ( 3)Cl 4 51. BD*( 1) P 1-Cl 2 2.79 0.26 0.024 39. LP ( 3)Cl 4 54. BD*( 1) P 1-Cl 6 3.19 0.26 0.026 39. LP ( 3)Cl 4 56. RY ( 2) P 1 0.34 0.73 0.014 39. LP ( 3)Cl 4 57. RY ( 3) P 1 0.14 0.73 0.009 39. LP ( 3)Cl 4 59. RY ( 5) P 1 0.52 0.87 0.019 39. LP ( 3)Cl 4 60. RY ( 6) P 1 1.20 0.87 0.029 39. LP ( 3)Cl 4 61. RY ( 7) P 1 0.06 0.87 0.006 39. LP ( 3)Cl 4 62. RY ( 8) P 1 0.14 0.87 0.010 39. LP ( 3)Cl 4 69. RY ( 5)Cl 2 0.06 1.28 0.008 39. LP ( 3)Cl 4 109. RY ( 5)Cl 6 0.06 1.28 0.008 40. LP ( 4)Cl 4 51. BD*( 1) P 1-Cl 2 26.24 0.29 0.078 40. LP ( 4)Cl 4 52. BD*( 1) P 1-Cl 3 64.65 0.31 0.126 40. LP ( 4)Cl 4 53. BD*( 1) P 1-Cl 5 26.24 0.29 0.078 40. LP ( 4)Cl 4 54. BD*( 1) P 1-Cl 6 26.24 0.29 0.078 40. LP ( 4)Cl 4 55. RY ( 1) P 1 29.06 0.97 0.150 40. LP ( 4)Cl 4 58. RY ( 4) P 1 0.09 0.76 0.008 40. LP ( 4)Cl 4 75. RY ( 1)Cl 3 0.18 1.01 0.012 within unit 2 40. LP ( 4)Cl 4 85. RY ( 1)Cl 4 2.37 1.01 0.044 40. LP ( 4)Cl 4 90. RY ( 6)Cl 4 1.13 1.42 0.036 40. LP ( 4)Cl 4 91. RY ( 7)Cl 4 2.48 0.88 0.042 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (PCl4) ------ Lewis -------------------------------------- 1. CR ( 1) P 1 2.00000 -75.96539 2. CR ( 2) P 1 1.99999 -8.14856 3. CR ( 3) P 1 1.99999 -4.94434 4. CR ( 4) P 1 1.99999 -4.94434 5. CR ( 5) P 1 1.99999 -4.94251 6. CR ( 1)Cl 2 2.00000 -101.52953 7. CR ( 2)Cl 2 1.99999 -9.58514 8. CR ( 3)Cl 2 2.00000 -7.27168 9. CR ( 4)Cl 2 1.99999 -7.28103 10. CR ( 5)Cl 2 2.00000 -7.26985 11. CR ( 1)Cl 3 2.00000 -101.48914 12. CR ( 2)Cl 3 1.99999 -9.54094 13. CR ( 3)Cl 3 2.00000 -7.22862 14. CR ( 4)Cl 3 2.00000 -7.22862 15. CR ( 5)Cl 3 1.99999 -7.23822 21. CR ( 1)Cl 5 2.00000 -101.52953 22. CR ( 2)Cl 5 1.99999 -9.58514 23. CR ( 3)Cl 5 1.99999 -7.27869 24. CR ( 4)Cl 5 2.00000 -7.27402 25. CR ( 5)Cl 5 2.00000 -7.26985 26. CR ( 1)Cl 6 2.00000 -101.52953 27. CR ( 2)Cl 6 1.99999 -9.58514 28. CR ( 3)Cl 6 1.99999 -7.27869 29. CR ( 4)Cl 6 2.00000 -7.27402 30. CR ( 5)Cl 6 2.00000 -7.26985 31. LP ( 1)Cl 2 1.98231 -0.75528 62(v),56(v),53(v),54(v) 32. LP ( 2)Cl 2 1.97113 -0.36741 52(v),60(v),91(r) 33. LP ( 3)Cl 2 1.89658 -0.36809 53(v),54(v),57(v) 34. LP ( 1)Cl 3 1.98442 -0.73084 58(v) 35. LP ( 2)Cl 3 1.96632 -0.33637 53(v),54(v),59(v) 36. LP ( 3)Cl 3 1.96632 -0.33637 51(v),60(v),53(v),54(v) 41. LP ( 1)Cl 5 1.98231 -0.75528 61(v),51(v),54(v),57(v) 62(v) 42. LP ( 2)Cl 5 1.97113 -0.36741 52(v),59(v),60(v),91(r) 43. LP ( 3)Cl 5 1.89658 -0.36809 51(v),54(v),56(v),57(v) 44. LP ( 1)Cl 6 1.98231 -0.75528 61(v),51(v),53(v),57(v) 62(v) 45. LP ( 2)Cl 6 1.97113 -0.36741 52(v),59(v),60(v),91(r) 46. LP ( 3)Cl 6 1.89658 -0.36809 51(v),53(v),56(v),57(v) 47. BD ( 1) P 1-Cl 2 1.96597 -0.66155 52(g),53(g),54(g),51(g) 85(r),55(g),87(r) 48. BD ( 1) P 1-Cl 3 1.94317 -0.57440 51(g),53(g),54(g),55(g) 52(g),66(v),96(v),106(v) 85(r) 49. BD ( 1) P 1-Cl 5 1.96597 -0.66155 52(g),51(g),54(g),53(g) 85(r),55(g),86(r),87(r) 50. BD ( 1) P 1-Cl 6 1.96597 -0.66155 52(g),51(g),53(g),54(g) 85(r),55(g),86(r),87(r) ------ non-Lewis ---------------------------------- 51. BD*( 1) P 1-Cl 2 0.28241 -0.07515 52. BD*( 1) P 1-Cl 3 0.31136 -0.05828 53. BD*( 1) P 1-Cl 5 0.28241 -0.07515 54. BD*( 1) P 1-Cl 6 0.28241 -0.07515 55. RY ( 1) P 1 0.09547 0.60827 56. RY ( 2) P 1 0.03996 0.39506 57. RY ( 3) P 1 0.03996 0.39506 58. RY ( 4) P 1 0.01246 0.39436 59. RY ( 5) P 1 0.01234 0.53590 60. RY ( 6) P 1 0.01234 0.53590 61. RY ( 7) P 1 0.00684 0.53011 62. RY ( 8) P 1 0.00684 0.53011 63. RY ( 9) P 1 0.00135 0.68728 64. RY (10) P 1 0.00000 2.59658 65. RY ( 1)Cl 2 0.00427 0.71195 66. RY ( 2)Cl 2 0.00142 0.58851 67. RY ( 3)Cl 2 0.00054 0.65060 68. RY ( 4)Cl 2 0.00033 0.75088 69. RY ( 5)Cl 2 0.00017 0.94168 70. RY ( 6)Cl 2 0.00012 0.84754 71. RY ( 7)Cl 2 0.00005 0.81712 72. RY ( 8)Cl 2 0.00003 0.68266 73. RY ( 9)Cl 2 0.00001 0.73194 74. RY (10)Cl 2 0.00000 3.92431 75. RY ( 1)Cl 3 0.00306 0.64453 76. RY ( 2)Cl 3 0.00073 0.62511 77. RY ( 3)Cl 3 0.00073 0.62511 78. RY ( 4)Cl 3 0.00026 0.78111 79. RY ( 5)Cl 3 0.00026 0.78111 80. RY ( 6)Cl 3 0.00006 1.05624 81. RY ( 7)Cl 3 0.00005 0.51066 82. RY ( 8)Cl 3 0.00002 0.81874 83. RY ( 9)Cl 3 0.00002 0.81874 84. RY (10)Cl 3 0.00000 4.12579 95. RY ( 1)Cl 5 0.00427 0.71195 96. RY ( 2)Cl 5 0.00142 0.58851 97. RY ( 3)Cl 5 0.00054 0.65060 98. RY ( 4)Cl 5 0.00033 0.75088 99. RY ( 5)Cl 5 0.00017 0.94168 100. RY ( 6)Cl 5 0.00012 0.84754 101. RY ( 7)Cl 5 0.00005 0.81712 102. RY ( 8)Cl 5 0.00003 0.68266 103. RY ( 9)Cl 5 0.00001 0.73194 104. RY (10)Cl 5 0.00000 3.92431 105. RY ( 1)Cl 6 0.00427 0.71195 106. RY ( 2)Cl 6 0.00142 0.58851 107. RY ( 3)Cl 6 0.00054 0.65060 108. RY ( 4)Cl 6 0.00033 0.75088 109. RY ( 5)Cl 6 0.00017 0.94168 110. RY ( 6)Cl 6 0.00012 0.84754 111. RY ( 7)Cl 6 0.00005 0.81712 112. RY ( 8)Cl 6 0.00003 0.68266 113. RY ( 9)Cl 6 0.00001 0.73194 114. RY (10)Cl 6 0.00000 3.92431 ------------------------------- Total Lewis 81.30807 ( 98.2929%) Valence non-Lewis 1.15859 ( 1.4006%) Rydberg non-Lewis 0.25356 ( 0.3065%) ------------------------------- Total unit 1 82.72021 (100.0000%) Charge unit 1 0.27979 Molecular unit 2 (Cl) ------ Lewis -------------------------------------- 16. CR ( 1)Cl 4 2.00000 -101.48914 17. CR ( 2)Cl 4 1.99999 -9.54094 18. CR ( 3)Cl 4 2.00000 -7.22862 19. CR ( 4)Cl 4 2.00000 -7.22862 20. CR ( 5)Cl 4 1.99999 -7.23822 37. LP ( 1)Cl 4 1.98442 -0.73084 52(r),58(r),55(r),51(r) 53(r),54(r),63(r),66(r) 96(r),106(r) 38. LP ( 2)Cl 4 1.96632 -0.33637 53(r),51(r),59(r),54(r) 60(r),57(r),61(r),56(r) 99(r),62(r),95(r) 39. LP ( 3)Cl 4 1.96632 -0.33637 54(r),51(r),60(r),59(r) 56(r),62(r),57(r),109(r) 61(r),69(r) 40. LP ( 4)Cl 4 1.35792 -0.36465 52(r),55(r),51(r),53(r) 54(r),91(g),85(g),90(g) 75(r),58(r) ------ non-Lewis ---------------------------------- 85. RY ( 1)Cl 4 0.00271 0.64564 86. RY ( 2)Cl 4 0.00073 0.62511 87. RY ( 3)Cl 4 0.00073 0.62511 88. RY ( 4)Cl 4 0.00026 0.78111 89. RY ( 5)Cl 4 0.00026 0.78111 90. RY ( 6)Cl 4 0.00006 1.05437 91. RY ( 7)Cl 4 0.00005 0.51308 92. RY ( 8)Cl 4 0.00002 0.81874 93. RY ( 9)Cl 4 0.00002 0.81874 94. RY (10)Cl 4 0.00000 4.12576 ------------------------------- Total Lewis 17.27495 ( 99.9720%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00483 ( 0.0280%) ------------------------------- Total unit 2 17.27979 (100.0000%) Charge unit 2 -0.27979 $CHOOSE 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 NATURAL RESONANCE THEORY ANALYSIS: Parent structure threshold: 50% of leading weight Delocalization list threshold: 1 kcal/mol Maximum search cycles: 3 D3h symmetry, 12 symmetry operator(s), 12 unique atom permutation(s) 2 initial TOPO matrices: NLS = 1; NBI = 0; SYM = 1 cycle structures D(w) kmax CHOOSE ION E2 SYM dbmax dbrms ------------------------------------------------------------------------------ 1 2/2 0.09663416 2 2 0 45 0 1.000 0.837 2 29/53 0.08899255 28 87 0 15 0 0.226 0.186 3 8/74 0.08797932 30 33 0 0 0 0.041 0.034 QPNRT(8/74): D(0)=0.11152762; D(w)=0.08797932; dbmax=0.041; dbrms=0.034 Timing(sec): search=1.26; Gram matrix=0.09; minimize=0.01; other=0.13 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 ---- --- --- --- --- --- --- 1. P 0 1 1 0 1 1 2. Cl 1 3 0 0 0 0 3. Cl 1 0 3 0 0 0 4. Cl 0 0 0 4 0 0 5. Cl 1 0 0 0 3 0 6. Cl 1 0 0 0 0 3 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1 31.47 2 31.47 ( P 1-Cl 3), P 1-Cl 4, Cl 3, (Cl 4) 3 12.18 ( P 1-Cl 2), P 1-Cl 4, P 1-Cl 5, ( P 1-Cl 6), Cl 2, (Cl 4), (Cl 5), Cl 6 4 12.18 ( P 1-Cl 2), P 1-Cl 4, ( P 1-Cl 5), P 1-Cl 6, Cl 2, (Cl 4), Cl 5, (Cl 6) 5 12.18 P 1-Cl 2, P 1-Cl 4, ( P 1-Cl 5), ( P 1-Cl 6), (Cl 2), (Cl 4), Cl 5, Cl 6 6 0.17 P 1-Cl 4, ( P 1-Cl 5), (Cl 4), Cl 5 7 0.17 P 1-Cl 4, ( P 1-Cl 6), (Cl 4), Cl 6 8 0.17 ( P 1-Cl 2), P 1-Cl 4, Cl 2, (Cl 4) others 0.00 --------------------------------------------------------------------------- 100.00 * Total * Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 ---- ------ ------ ------ ------ ------ ------ 1. P t 0.0000 0.8765 0.6853 0.6853 0.8765 0.8765 c --- 0.6053 0.5141 0.5141 0.6053 0.6053 i --- 0.2712 0.1712 0.1712 0.2712 0.2712 2. Cl t 0.8765 3.1235 0.0000 0.0000 0.0000 0.0000 c 0.6053 --- 0.0000 0.0000 0.0000 0.0000 i 0.2712 --- 0.0000 0.0000 0.0000 0.0000 3. Cl t 0.6853 0.0000 3.3147 0.0000 0.0000 0.0000 c 0.5141 0.0000 --- 0.0000 0.0000 0.0000 i 0.1712 0.0000 --- 0.0000 0.0000 0.0000 4. Cl t 0.6853 0.0000 0.0000 3.3147 0.0000 0.0000 c 0.5141 0.0000 0.0000 --- 0.0000 0.0000 i 0.1712 0.0000 0.0000 --- 0.0000 0.0000 5. Cl t 0.8765 0.0000 0.0000 0.0000 3.1235 0.0000 c 0.6053 0.0000 0.0000 0.0000 --- 0.0000 i 0.2712 0.0000 0.0000 0.0000 --- 0.0000 6. Cl t 0.8765 0.0000 0.0000 0.0000 0.0000 3.1235 c 0.6053 0.0000 0.0000 0.0000 0.0000 --- i 0.2712 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies and Electron Counts: Co- Electro- Electron Atom Valency Valency Valency Count ---- ------- ------- ------- ------- 1. P 4.0000 2.8441 1.1559 8.0000 2. Cl 0.8765 0.6053 0.2712 8.0000 3. Cl 0.6853 0.5141 0.1712 8.0000 4. Cl 0.6853 0.5141 0.1712 8.0000 5. Cl 0.8765 0.6053 0.2712 8.0000 6. Cl 0.8765 0.6053 0.2712 8.0000 $NRTSTR STR ! Wgt=31.47%; rhoNL=1.41698; D(0)=0.11153 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=31.47%; rhoNL=1.41698; D(0)=0.11153 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=12.18%; rhoNL=2.04036; D(0)=0.13382 LONE 2 4 3 3 4 3 5 2 6 4 END BOND S 1 3 S 1 4 D 1 5 END END STR ! Wgt=12.18%; rhoNL=2.04036; D(0)=0.13382 LONE 2 4 3 3 4 3 5 4 6 2 END BOND S 1 3 S 1 4 D 1 6 END END STR ! Wgt=12.18%; rhoNL=2.04036; D(0)=0.13382 LONE 2 2 3 3 4 3 5 4 6 4 END BOND D 1 2 S 1 3 S 1 4 END END $END NBO analysis completed in 1.97 CPU seconds (2 wall seconds) Maximum scratch memory used by NBO was 51190095 words (390.55 MB) Maximum scratch memory used by G16NBO was 28517 words (0.22 MB) Opening RunExU unformatted file "/scratch/webmo-13362/456306/Gau-15285.EUF" Read unf file /scratch/webmo-13362/456306/Gau-15285.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title PCl5 NAtoms= 6 NBasis= 114 NBsUse= 114 ICharg= 0 Multip= 1 NE= 100 Len12L=8 Len4L=8 IOpCl= 0 ICGU=111 GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2 NRI=1 N= 1000 NPA CHARGES NI= 0 NR= 1 NTot= 6 LenBuf= 2048 NRI=1 N= 6 Recovered energy= -2642.35683833 dipole= -0.000000000000 0.000000000000 0.000000000000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-5\SP\RB3LYP\6-31G(d)\Cl5P1\ZDANOVSKAIA\13-Feb-2020\ 0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\ \PCl5\\0,1\P\Cl,1,2.070746\Cl,1,2.177703,2,90.\Cl,1,2.177703,2,90.,3,1 80.,0\Cl,1,2.070746311,2,119.999995,3,-90.,0\Cl,1,2.070746311,2,119.99 9995,3,90.,0\\Version=ES64L-G16RevC.01\State=1-A1'\HF=-2642.3568383\RM SD=4.549e-09\Dipole=0.,0.,0.\Quadrupole=-4.0420521,2.021026,2.021026,0 .,0.,0.\PG=D03H [O(P1),C3(Cl1.Cl1),3C2(Cl1)]\\@ The archive entry for this job was punched. KNIGHT- SIRE, I'VE JUST RETURNED FROM THE FRONT KING- HOW GOES THE BATTLE KNIGHT- THE SITUATION IS QUITE FLUID KING- WHAT DOES *THAT* MEAN KNIGHT- WE'RE UP THE CREEK THE WIZARD OF ID Job cpu time: 0 days 0 hours 0 minutes 26.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 5.1 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Feb 13 08:43:01 2020.