Entering Gaussian System, Link 0=g16 Initial command: /opt/cms/q-ch/gaussian/A03/g16/l1.exe "/scr/a.zhugayevych/174434/Gau-23346.inp" -scrdir="/scr/a.zhugayevych/174434/" Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = /opt/cms/q-ch/gaussian/A03/g16/l1.exe PID= 23347. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, 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 A.03, 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, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 7-Oct-2020 ****************************************** %rwf=PCl5_molec_B3LYPp2p_nbo.rwf ---------------------------------------------------------------------- #P B3LYP 6-31G* int(ultrafine) gfprint nosymm pop(NBO,SaveNBOs) Densit y ---------------------------------------------------------------------- 1/30=1,38=1,172=1/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,24=100,25=1,30=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,22=-1,28=1,40=1,73=1/1,7; 99/5=1,9=1/99; Leave Link 1 at Wed Oct 7 10:37:57 2020, MaxMem= 0 cpu: 0.5 elap: 0.1 (Enter /opt/cms/q-ch/gaussian/A03/g16/l101.exe) Symbolic Z-matrix: Charge = 0 Multiplicity = 1 P 0. 0. 0. Cl 2.07023 0. 0. Cl -1.03511 1.79287 0. Cl -1.03511 -1.79287 0. Cl 0. 0. 2.17681 Cl 0. 0. -2.17681 ITRead= 0 0 0 0 0 0 MicOpt= -1 -1 -1 -1 -1 -1 NAtoms= 6 NQM= 6 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 IAtWgt= 31 35 35 35 35 35 AtmWgt= 30.9737634 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 NucSpn= 1 3 3 3 3 3 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 -8.1650000 -8.1650000 -8.1650000 -8.1650000 -8.1650000 NMagM= 1.1316000 0.8218740 0.8218740 0.8218740 0.8218740 0.8218740 AtZNuc= 15.0000000 17.0000000 17.0000000 17.0000000 17.0000000 17.0000000 Leave Link 101 at Wed Oct 7 10:37:57 2020, MaxMem= 7068979123 cpu: 1.5 elap: 0.2 (Enter /opt/cms/q-ch/gaussian/A03/g16/l202.exe) 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 2.070228 0.000000 0.000000 3 17 0 -1.035114 1.792870 0.000000 4 17 0 -1.035114 -1.792870 0.000000 5 17 0 0.000000 0.000000 2.176807 6 17 0 0.000000 0.000000 -2.176807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 Cl 2.070228 0.000000 3 Cl 2.070228 3.585740 0.000000 4 Cl 2.070228 3.585740 3.585740 0.000000 5 Cl 2.176807 3.004053 3.004053 3.004053 0.000000 6 Cl 2.176807 3.004053 3.004053 3.004053 4.353614 6 6 Cl 0.000000 Symmetry turned off by external request. Stoichiometry Cl5P Framework group D3H[O(P),C3(Cl.Cl),3C2(Cl)] Deg. of freedom 2 Full point group D3H NOp 12 Rotational constants (GHZ): 1.1240308 0.9086191 0.9086191 Leave Link 202 at Wed Oct 7 10:37:57 2020, MaxMem= 7068979123 cpu: 0.0 elap: 0.0 (Enter /opt/cms/q-ch/gaussian/A03/g16/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. AO basis set (Overlap normalization): Atom P1 Shell 1 S 6 bf 1 - 1 0.000000000000 0.000000000000 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 Atom P1 Shell 2 SP 6 bf 2 - 5 0.000000000000 0.000000000000 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 Atom P1 Shell 3 SP 3 bf 6 - 9 0.000000000000 0.000000000000 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 Atom P1 Shell 4 SP 1 bf 10 - 13 0.000000000000 0.000000000000 0.000000000000 0.9983170000D-01 0.1000000000D+01 0.1000000000D+01 Atom P1 Shell 5 D 1 bf 14 - 19 0.000000000000 0.000000000000 0.000000000000 0.5500000000D+00 0.1000000000D+01 Atom Cl2 Shell 6 S 6 bf 20 - 20 3.912163897612 0.000000000000 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 Atom Cl2 Shell 7 SP 6 bf 21 - 24 3.912163897612 0.000000000000 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 Atom Cl2 Shell 8 SP 3 bf 25 - 28 3.912163897612 0.000000000000 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 Atom Cl2 Shell 9 SP 1 bf 29 - 32 3.912163897612 0.000000000000 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 Atom Cl2 Shell 10 D 1 bf 33 - 38 3.912163897612 0.000000000000 0.000000000000 0.7500000000D+00 0.1000000000D+01 Atom Cl3 Shell 11 S 6 bf 39 - 39 -1.956081948806 3.388033314743 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 Atom Cl3 Shell 12 SP 6 bf 40 - 43 -1.956081948806 3.388033314743 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 Atom Cl3 Shell 13 SP 3 bf 44 - 47 -1.956081948806 3.388033314743 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 Atom Cl3 Shell 14 SP 1 bf 48 - 51 -1.956081948806 3.388033314743 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 Atom Cl3 Shell 15 D 1 bf 52 - 57 -1.956081948806 3.388033314743 0.000000000000 0.7500000000D+00 0.1000000000D+01 Atom Cl4 Shell 16 S 6 bf 58 - 58 -1.956081948806 -3.388033314743 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 Atom Cl4 Shell 17 SP 6 bf 59 - 62 -1.956081948806 -3.388033314743 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 Atom Cl4 Shell 18 SP 3 bf 63 - 66 -1.956081948806 -3.388033314743 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 Atom Cl4 Shell 19 SP 1 bf 67 - 70 -1.956081948806 -3.388033314743 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 Atom Cl4 Shell 20 D 1 bf 71 - 76 -1.956081948806 -3.388033314743 0.000000000000 0.7500000000D+00 0.1000000000D+01 Atom Cl5 Shell 21 S 6 bf 77 - 77 0.000000000000 0.000000000000 4.113569056036 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 Atom Cl5 Shell 22 SP 6 bf 78 - 81 0.000000000000 0.000000000000 4.113569056036 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 Atom Cl5 Shell 23 SP 3 bf 82 - 85 0.000000000000 0.000000000000 4.113569056036 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 Atom Cl5 Shell 24 SP 1 bf 86 - 89 0.000000000000 0.000000000000 4.113569056036 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 Atom Cl5 Shell 25 D 1 bf 90 - 95 0.000000000000 0.000000000000 4.113569056036 0.7500000000D+00 0.1000000000D+01 Atom Cl6 Shell 26 S 6 bf 96 - 96 0.000000000000 0.000000000000 -4.113569056036 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 Atom Cl6 Shell 27 SP 6 bf 97 - 100 0.000000000000 0.000000000000 -4.113569056036 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 Atom Cl6 Shell 28 SP 3 bf 101 - 104 0.000000000000 0.000000000000 -4.113569056036 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 Atom Cl6 Shell 29 SP 1 bf 105 - 108 0.000000000000 0.000000000000 -4.113569056036 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 Atom Cl6 Shell 30 D 1 bf 109 - 114 0.000000000000 0.000000000000 -4.113569056036 0.7500000000D+00 0.1000000000D+01 114 basis functions, 312 primitive gaussians, 114 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 788.0536596751 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Wed Oct 7 10:37:57 2020, MaxMem= 7068979123 cpu: 0.5 elap: 0.1 (Enter /opt/cms/q-ch/gaussian/A03/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 114 RedAO= T EigKep= 5.73D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 113 113 113 113 113 MxSgAt= 6 MxSgA2= 6. Leave Link 302 at Wed Oct 7 10:37:57 2020, MaxMem= 7068979123 cpu: 1.3 elap: 0.2 (Enter /opt/cms/q-ch/gaussian/A03/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Oct 7 10:37:57 2020, MaxMem= 7068979123 cpu: 0.3 elap: 0.1 (Enter /opt/cms/q-ch/gaussian/A03/g16/l401.exe) 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 Symmetry not used in FoFCou. Harris En= -2642.04073280837 JPrj=0 DoOrth=F DoCkMO=F. Leave Link 401 at Wed Oct 7 10:37:58 2020, MaxMem= 7068979123 cpu: 2.6 elap: 0.3 (Enter /opt/cms/q-ch/gaussian/A03/g16/l502.exe) Keep R1 ints in memory in canonical form, NReq=28988962. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 7068979123 LenX= 7047463989 LenY= 7047450552 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. Cycle 1 Pass 0 IDiag 1: E= -2642.22262530103 DIIS: error= 2.87D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2642.22262530103 IErMin= 1 ErrMin= 2.87D-02 ErrMax= 2.87D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-01 BMatP= 1.44D-01 IDIUse=3 WtCom= 7.13D-01 WtEn= 2.87D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.073 Goal= None Shift= 0.000 GapD= 0.073 DampG=0.500 DampE=0.500 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=1.10D-02 MaxDP=4.64D-01 OVMax= 2.56D-01 Cycle 2 Pass 0 IDiag 1: E= -2642.26969602706 Delta-E= -0.047070726027 Rises=F Damp=T DIIS: error= 2.16D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2642.26969602706 IErMin= 2 ErrMin= 2.16D-02 ErrMax= 2.16D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-02 BMatP= 1.44D-01 IDIUse=3 WtCom= 7.84D-01 WtEn= 2.16D-01 Coeff-Com: -0.526D+00 0.153D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.413D+00 0.141D+01 Gap= 0.143 Goal= None Shift= 0.000 RMSDP=1.72D-03 MaxDP=3.49D-02 DE=-4.71D-02 OVMax= 1.79D-01 Cycle 3 Pass 0 IDiag 1: E= -2642.35567039299 Delta-E= -0.085974365934 Rises=F Damp=F DIIS: error= 3.07D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2642.35567039299 IErMin= 3 ErrMin= 3.07D-03 ErrMax= 3.07D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-03 BMatP= 3.33D-02 IDIUse=3 WtCom= 9.69D-01 WtEn= 3.07D-02 Coeff-Com: -0.159D+00 0.305D+00 0.854D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.154D+00 0.296D+00 0.858D+00 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=4.93D-04 MaxDP=1.23D-02 DE=-8.60D-02 OVMax= 4.91D-03 Cycle 4 Pass 0 IDiag 1: E= -2642.35679342845 Delta-E= -0.001123035459 Rises=F Damp=F DIIS: error= 4.84D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2642.35679342845 IErMin= 4 ErrMin= 4.84D-04 ErrMax= 4.84D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.66D-05 BMatP= 1.28D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.84D-03 Coeff-Com: -0.438D-01 0.632D-01 0.196D+00 0.785D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.436D-01 0.629D-01 0.195D+00 0.786D+00 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=1.08D-04 MaxDP=5.55D-03 DE=-1.12D-03 OVMax= 1.36D-03 Cycle 5 Pass 0 IDiag 1: E= -2642.35684341482 Delta-E= -0.000049986366 Rises=F Damp=F DIIS: error= 1.25D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2642.35684341482 IErMin= 5 ErrMin= 1.25D-04 ErrMax= 1.25D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-06 BMatP= 4.66D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.25D-03 Coeff-Com: -0.180D-01 0.250D-01 0.631D-01 0.293D+00 0.637D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.180D-01 0.250D-01 0.630D-01 0.293D+00 0.637D+00 Gap= 0.151 Goal= None Shift= 0.000 RMSDP=2.59D-05 MaxDP=6.17D-04 DE=-5.00D-05 OVMax= 1.04D-03 Cycle 6 Pass 0 IDiag 1: E= -2642.35684541525 Delta-E= -0.000002000433 Rises=F Damp=F DIIS: error= 5.01D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2642.35684541525 IErMin= 6 ErrMin= 5.01D-05 ErrMax= 5.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.37D-07 BMatP= 2.10D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.165D-02 0.168D-02-0.103D-01-0.126D-01 0.363D+00 0.659D+00 Coeff: -0.165D-02 0.168D-02-0.103D-01-0.126D-01 0.363D+00 0.659D+00 Gap= 0.151 Goal= None Shift= 0.000 RMSDP=9.55D-06 MaxDP=1.82D-04 DE=-2.00D-06 OVMax= 2.66D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -2642.35683841812 Delta-E= 0.000006997125 Rises=F Damp=F DIIS: error= 1.64D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2642.35683841812 IErMin= 1 ErrMin= 1.64D-05 ErrMax= 1.64D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-08 BMatP= 2.57D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.151 Goal= None Shift= 0.000 RMSDP=9.55D-06 MaxDP=1.82D-04 DE= 7.00D-06 OVMax= 5.48D-05 Cycle 8 Pass 1 IDiag 1: E= -2642.35683844432 Delta-E= -0.000000026192 Rises=F Damp=F DIIS: error= 7.35D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2642.35683844432 IErMin= 2 ErrMin= 7.35D-06 ErrMax= 7.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.09D-09 BMatP= 2.57D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.269D+00 0.731D+00 Coeff: 0.269D+00 0.731D+00 Gap= 0.151 Goal= None Shift= 0.000 RMSDP=2.06D-06 MaxDP=5.04D-05 DE=-2.62D-08 OVMax= 6.33D-05 Cycle 9 Pass 1 IDiag 1: E= -2642.35683844554 Delta-E= -0.000000001221 Rises=F Damp=F DIIS: error= 6.91D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2642.35683844554 IErMin= 3 ErrMin= 6.91D-06 ErrMax= 6.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.20D-09 BMatP= 7.09D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.205D-01 0.486D+00 0.534D+00 Coeff: -0.205D-01 0.486D+00 0.534D+00 Gap= 0.151 Goal= None Shift= 0.000 RMSDP=1.00D-06 MaxDP=3.31D-05 DE=-1.22D-09 OVMax= 2.62D-05 Cycle 10 Pass 1 IDiag 1: E= -2642.35683845269 Delta-E= -0.000000007153 Rises=F Damp=F DIIS: error= 6.24D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2642.35683845269 IErMin= 4 ErrMin= 6.24D-07 ErrMax= 6.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.60D-11 BMatP= 6.20D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.149D-01 0.221D+00 0.261D+00 0.533D+00 Coeff: -0.149D-01 0.221D+00 0.261D+00 0.533D+00 Gap= 0.151 Goal= None Shift= 0.000 RMSDP=1.63D-07 MaxDP=4.97D-06 DE=-7.15D-09 OVMax= 4.08D-06 Cycle 11 Pass 1 IDiag 1: E= -2642.35683845279 Delta-E= -0.000000000100 Rises=F Damp=F DIIS: error= 2.47D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2642.35683845279 IErMin= 5 ErrMin= 2.47D-07 ErrMax= 2.47D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.10D-12 BMatP= 8.60D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.670D-02 0.760D-01 0.934D-01 0.290D+00 0.547D+00 Coeff: -0.670D-02 0.760D-01 0.934D-01 0.290D+00 0.547D+00 Gap= 0.151 Goal= None Shift= 0.000 RMSDP=4.68D-08 MaxDP=8.07D-07 DE=-9.96D-11 OVMax= 1.60D-06 Cycle 12 Pass 1 IDiag 1: E= -2642.35683845280 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 3.34D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2642.35683845280 IErMin= 6 ErrMin= 3.34D-08 ErrMax= 3.34D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-13 BMatP= 9.10D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.369D-03 0.183D-02 0.278D-02 0.385D-01 0.158D+00 0.800D+00 Coeff: -0.369D-03 0.183D-02 0.278D-02 0.385D-01 0.158D+00 0.800D+00 Gap= 0.151 Goal= None Shift= 0.000 RMSDP=7.38D-09 MaxDP=1.71D-07 DE=-6.82D-12 OVMax= 1.85D-07 SCF Done: E(RB3LYP) = -2642.35683845 A.U. after 12 cycles NFock= 12 Conv=0.74D-08 -V/T= 2.0030 KE= 2.634430514894D+03 PE=-7.853566520819D+03 EE= 1.788725507797D+03 Leave Link 502 at Wed Oct 7 10:38:00 2020, MaxMem= 7068979123 cpu: 13.8 elap: 2.0 (Enter /opt/cms/q-ch/gaussian/A03/g16/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.59793-101.59793-101.59793-101.55568-101.55568 Alpha occ. eigenvalues -- -77.33326 -9.51710 -9.51710 -9.51709 -9.47472 Alpha occ. eigenvalues -- -9.47470 -7.28099 -7.28099 -7.28096 -7.27167 Alpha occ. eigenvalues -- -7.27165 -7.27165 -7.26983 -7.26983 -7.26983 Alpha occ. eigenvalues -- -7.23822 -7.23820 -7.22863 -7.22863 -7.22863 Alpha occ. eigenvalues -- -7.22863 -6.78092 -4.94433 -4.94433 -4.94250 Alpha occ. eigenvalues -- -0.95801 -0.88328 -0.88328 -0.84512 -0.82165 Alpha occ. eigenvalues -- -0.65574 -0.51047 -0.51047 -0.49487 -0.40640 Alpha occ. eigenvalues -- -0.40640 -0.39392 -0.39392 -0.36954 -0.36585 Alpha occ. eigenvalues -- -0.34896 -0.33337 -0.33337 -0.31432 -0.31432 Alpha virt. eigenvalues -- -0.16292 -0.06600 -0.06600 -0.02846 0.22354 Alpha virt. eigenvalues -- 0.22354 0.24843 0.29970 0.33038 0.33038 Alpha virt. eigenvalues -- 0.33567 0.36275 0.36276 0.40055 0.41735 Alpha virt. eigenvalues -- 0.41735 0.42105 0.44629 0.45996 0.45996 Alpha virt. eigenvalues -- 0.47926 0.48951 0.49143 0.49143 0.51867 Alpha virt. eigenvalues -- 0.52591 0.52591 0.54981 0.54981 0.63591 Alpha virt. eigenvalues -- 0.63591 0.70850 0.75235 0.79164 0.81540 Alpha virt. eigenvalues -- 0.81540 0.81599 0.82854 0.82854 0.84348 Alpha virt. eigenvalues -- 0.84348 0.85154 0.85154 0.88019 0.90060 Alpha virt. eigenvalues -- 0.90060 0.91858 0.91859 0.92545 0.92545 Alpha virt. eigenvalues -- 1.00390 1.01953 1.01953 1.13204 1.14242 Alpha virt. eigenvalues -- 1.20606 1.20606 1.27680 3.22501 4.17025 Alpha virt. eigenvalues -- 4.19740 4.19741 4.28003 4.28816 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 13.697299 0.181918 0.181888 0.181888 0.187041 0.187041 2 Cl 0.181918 17.060992 -0.028141 -0.028141 -0.089609 -0.089609 3 Cl 0.181888 -0.028141 17.061033 -0.028141 -0.089612 -0.089612 4 Cl 0.181888 -0.028141 -0.028141 17.061033 -0.089612 -0.089612 5 Cl 0.187041 -0.089609 -0.089612 -0.089612 17.256859 0.005275 6 Cl 0.187041 -0.089609 -0.089612 -0.089612 0.005275 17.256859 Mulliken charges: 1 1 P 0.382925 2 Cl -0.007410 3 Cl -0.007416 4 Cl -0.007416 5 Cl -0.180342 6 Cl -0.180342 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.382925 2 Cl -0.007410 3 Cl -0.007416 4 Cl -0.007416 5 Cl -0.180342 6 Cl -0.180342 Electronic spatial extent (au): = 1526.5157 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= -73.7851 YY= -73.7852 ZZ= -81.9329 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7160 YY= 2.7158 ZZ= -5.4318 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.9330 YYY= -0.0000 ZZZ= 0.0000 XYY= -4.9327 XXY= -0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -527.7279 YYYY= -527.7288 ZZZZ= -793.8901 XXXY= -0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -175.9095 XXZZ= -233.6824 YYZZ= -233.6824 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 7.880536596751D+02 E-N=-7.853566509117D+03 KE= 2.634430514894D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Oct 7 10:38:00 2020, MaxMem= 7068979123 cpu: 1.2 elap: 0.2 (Enter /opt/cms/q-ch/gaussian/A03/g16/l607.exe) ******************************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 Analyzing the SCF density Job title: Storage needed: 39564 in NPA, 52381 in NBO (7068978871 available) GSVD: LWork= 6732 too small for GESVD, short by 5310 words or 5310 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 P 1 S Cor( 1S) 2.00000 -76.99933 2 P 1 S Cor( 2S) 1.99971 -7.03449 3 P 1 S Val( 3S) 1.28113 -0.63418 4 P 1 S Ryd( 4S) 0.00159 0.63240 5 P 1 S Ryd( 5S) 0.00001 2.70168 6 P 1 px Cor( 2p) 1.99997 -4.94076 7 P 1 px Val( 3p) 0.81279 -0.30076 8 P 1 px Ryd( 4p) 0.01977 0.30405 9 P 1 py Cor( 2p) 1.99997 -4.94076 10 P 1 py Val( 3p) 0.81279 -0.30076 11 P 1 py Ryd( 4p) 0.01977 0.30406 12 P 1 pz Cor( 2p) 1.99996 -4.93910 13 P 1 pz Val( 3p) 0.88350 -0.30474 14 P 1 pz Ryd( 4p) 0.01357 0.39185 15 P 1 dxy Ryd( 3d) 0.02519 0.61795 16 P 1 dxz Ryd( 3d) 0.01234 0.52853 17 P 1 dyz Ryd( 3d) 0.01234 0.52853 18 P 1 dx2y2 Ryd( 3d) 0.02519 0.61795 19 P 1 dz2 Ryd( 3d) 0.04654 0.63908 20 Cl 2 S Cor( 1S) 2.00000 -100.41798 21 Cl 2 S Cor( 2S) 1.99972 -10.35459 22 Cl 2 S Val( 3S) 1.89256 -1.11271 23 Cl 2 S Ryd( 4S) 0.00287 0.63004 24 Cl 2 S Ryd( 5S) 0.00002 4.19572 25 Cl 2 px Cor( 2p) 1.99991 -7.27798 26 Cl 2 px Val( 3p) 1.38814 -0.37775 27 Cl 2 px Ryd( 4p) 0.00184 0.49698 28 Cl 2 py Cor( 2p) 1.99999 -7.26955 29 Cl 2 py Val( 3p) 1.89501 -0.37012 30 Cl 2 py Ryd( 4p) 0.00023 0.47723 31 Cl 2 pz Cor( 2p) 1.99998 -7.26775 32 Cl 2 pz Val( 3p) 1.97004 -0.36916 33 Cl 2 pz Ryd( 4p) 0.00106 0.47316 34 Cl 2 dxy Ryd( 3d) 0.00164 0.87051 35 Cl 2 dxz Ryd( 3d) 0.00168 0.85862 36 Cl 2 dyz Ryd( 3d) 0.00004 0.81698 37 Cl 2 dx2y2 Ryd( 3d) 0.00345 0.96397 38 Cl 2 dz2 Ryd( 3d) 0.00157 0.87845 39 Cl 3 S Cor( 1S) 2.00000 -100.41798 40 Cl 3 S Cor( 2S) 1.99972 -10.35459 41 Cl 3 S Val( 3S) 1.89256 -1.11271 42 Cl 3 S Ryd( 4S) 0.00287 0.63003 43 Cl 3 S Ryd( 5S) 0.00002 4.19570 44 Cl 3 px Cor( 2p) 1.99997 -7.27166 45 Cl 3 px Val( 3p) 1.76829 -0.37203 46 Cl 3 px Ryd( 4p) 0.00064 0.48217 47 Cl 3 py Cor( 2p) 1.99993 -7.27587 48 Cl 3 py Val( 3p) 1.51485 -0.37584 49 Cl 3 py Ryd( 4p) 0.00144 0.49205 50 Cl 3 pz Cor( 2p) 1.99998 -7.26775 51 Cl 3 pz Val( 3p) 1.97004 -0.36916 52 Cl 3 pz Ryd( 4p) 0.00106 0.47317 53 Cl 3 dxy Ryd( 3d) 0.00300 0.94061 54 Cl 3 dxz Ryd( 3d) 0.00045 0.82739 55 Cl 3 dyz Ryd( 3d) 0.00127 0.84821 56 Cl 3 dx2y2 Ryd( 3d) 0.00209 0.89388 57 Cl 3 dz2 Ryd( 3d) 0.00157 0.87844 58 Cl 4 S Cor( 1S) 2.00000 -100.41798 59 Cl 4 S Cor( 2S) 1.99972 -10.35459 60 Cl 4 S Val( 3S) 1.89256 -1.11271 61 Cl 4 S Ryd( 4S) 0.00287 0.63003 62 Cl 4 S Ryd( 5S) 0.00002 4.19570 63 Cl 4 px Cor( 2p) 1.99997 -7.27166 64 Cl 4 px Val( 3p) 1.76829 -0.37203 65 Cl 4 px Ryd( 4p) 0.00064 0.48217 66 Cl 4 py Cor( 2p) 1.99993 -7.27587 67 Cl 4 py Val( 3p) 1.51485 -0.37584 68 Cl 4 py Ryd( 4p) 0.00144 0.49205 69 Cl 4 pz Cor( 2p) 1.99998 -7.26775 70 Cl 4 pz Val( 3p) 1.97004 -0.36916 71 Cl 4 pz Ryd( 4p) 0.00106 0.47317 72 Cl 4 dxy Ryd( 3d) 0.00300 0.94061 73 Cl 4 dxz Ryd( 3d) 0.00045 0.82739 74 Cl 4 dyz Ryd( 3d) 0.00127 0.84821 75 Cl 4 dx2y2 Ryd( 3d) 0.00209 0.89388 76 Cl 4 dz2 Ryd( 3d) 0.00157 0.87844 77 Cl 5 S Cor( 1S) 2.00000 -100.47050 78 Cl 5 S Cor( 2S) 1.99984 -10.23367 79 Cl 5 S Val( 3S) 1.91457 -1.07356 80 Cl 5 S Ryd( 4S) 0.00197 0.50156 81 Cl 5 S Ryd( 5S) 0.00001 4.21233 82 Cl 5 px Cor( 2p) 1.99999 -7.22684 83 Cl 5 px Val( 3p) 1.96557 -0.33788 84 Cl 5 px Ryd( 4p) 0.00039 0.50862 85 Cl 5 py Cor( 2p) 1.99999 -7.22684 86 Cl 5 py Val( 3p) 1.96557 -0.33788 87 Cl 5 py Ryd( 4p) 0.00039 0.50863 88 Cl 5 pz Cor( 2p) 1.99993 -7.23564 89 Cl 5 pz Val( 3p) 1.42007 -0.33605 90 Cl 5 pz Ryd( 4p) 0.00074 0.64553 91 Cl 5 dxy Ryd( 3d) 0.00010 0.86557 92 Cl 5 dxz Ryd( 3d) 0.00129 0.86660 93 Cl 5 dyz Ryd( 3d) 0.00129 0.86660 94 Cl 5 dx2y2 Ryd( 3d) 0.00010 0.86557 95 Cl 5 dz2 Ryd( 3d) 0.00549 0.95491 96 Cl 6 S Cor( 1S) 2.00000 -100.47050 97 Cl 6 S Cor( 2S) 1.99984 -10.23367 98 Cl 6 S Val( 3S) 1.91457 -1.07356 99 Cl 6 S Ryd( 4S) 0.00197 0.50156 100 Cl 6 S Ryd( 5S) 0.00001 4.21233 101 Cl 6 px Cor( 2p) 1.99999 -7.22684 102 Cl 6 px Val( 3p) 1.96557 -0.33788 103 Cl 6 px Ryd( 4p) 0.00039 0.50862 104 Cl 6 py Cor( 2p) 1.99999 -7.22684 105 Cl 6 py Val( 3p) 1.96557 -0.33788 106 Cl 6 py Ryd( 4p) 0.00039 0.50863 107 Cl 6 pz Cor( 2p) 1.99993 -7.23564 108 Cl 6 pz Val( 3p) 1.42007 -0.33605 109 Cl 6 pz Ryd( 4p) 0.00074 0.64553 110 Cl 6 dxy Ryd( 3d) 0.00010 0.86557 111 Cl 6 dxz Ryd( 3d) 0.00129 0.86660 112 Cl 6 dyz Ryd( 3d) 0.00129 0.86660 113 Cl 6 dx2y2 Ryd( 3d) 0.00010 0.86557 114 Cl 6 dz2 Ryd( 3d) 0.00549 0.95491 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- P 1 1.03387 9.99960 3.79020 0.17633 13.96613 Cl 2 -0.15976 9.99959 7.14575 0.01442 17.15976 Cl 3 -0.15976 9.99959 7.14575 0.01442 17.15976 Cl 4 -0.15976 9.99959 7.14575 0.01442 17.15976 Cl 5 -0.27729 9.99975 7.26579 0.01176 17.27729 Cl 6 -0.27729 9.99975 7.26579 0.01176 17.27729 ======================================================================= * Total * -0.00000 59.99788 39.75902 0.24309 100.00000 Natural Population -------------------------------------------------------- Core 59.99788 ( 99.9965% of 60) Valence 39.75902 ( 99.3976% of 40) Natural Minimal Basis 99.75691 ( 99.7569% of 100) Natural Rydberg Basis 0.24309 ( 0.2431% of 100) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- P 1 [core]3S( 1.28)3p( 2.51)3d( 0.12)4p( 0.05) Cl 2 [core]3S( 1.89)3p( 5.25)3d( 0.01) Cl 3 [core]3S( 1.89)3p( 5.25)3d( 0.01) Cl 4 [core]3S( 1.89)3p( 5.25)3d( 0.01) Cl 5 [core]3S( 1.91)3p( 5.35)3d( 0.01) Cl 6 [core]3S( 1.91)3p( 5.35)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 98.43767 1.56233 30 7 0 13 6 7 0.09 2(2) 1.90 98.12403 1.87597 30 6 0 14 6 6 0.90 3(3) 1.90 98.12404 1.87596 30 6 0 14 6 6 0.90 4(4) 1.90 98.43767 1.56233 30 7 0 13 6 7 0.09 5(1) 1.80 98.77774 1.22226 30 5 0 15 0 5 0.09 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 59.99787 ( 99.996% of 60) Valence Lewis 38.77987 ( 96.950% of 40) ================== ============================ Total Lewis 98.77774 ( 98.778% of 100) ----------------------------------------------------- Valence non-Lewis 1.05539 ( 1.055% of 100) Rydberg non-Lewis 0.16687 ( 0.167% of 100) ================== ============================ Total non-Lewis 1.22226 ( 1.222% of 100) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.90977) BD ( 1) P 1 -Cl 2 ( 35.62%) 0.5968* P 1 s( 21.10%)p 3.11( 65.60%)d 0.63( 13.30%) -0.0000 0.0001 0.4593 -0.0051 0.0037 0.0000 0.8086 0.0475 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.1032 -0.3498 ( 64.38%) 0.8024*Cl 2 s( 13.06%)p 6.63( 86.55%)d 0.03( 0.39%) -0.0000 0.0000 0.3611 -0.0151 0.0036 -0.0000 -0.9299 0.0291 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0528 -0.0336 2. (1.90977) BD ( 1) P 1 -Cl 3 ( 35.62%) 0.5968* P 1 s( 21.10%)p 3.11( 65.60%)d 0.63( 13.30%) -0.0000 0.0001 0.4593 -0.0051 0.0037 -0.0000 -0.4043 -0.0238 0.0000 0.7002 0.0412 0.0000 0.0000 0.0000 -0.0894 -0.0000 0.0000 -0.0516 -0.3498 ( 64.38%) 0.8024*Cl 3 s( 13.06%)p 6.63( 86.55%)d 0.03( 0.39%) -0.0000 0.0000 0.3611 -0.0151 0.0036 0.0000 0.4649 -0.0146 -0.0000 -0.8053 0.0252 0.0000 0.0000 0.0000 -0.0457 0.0000 0.0000 -0.0264 -0.0336 3. (1.90977) BD ( 1) P 1 -Cl 4 ( 35.62%) 0.5968* P 1 s( 21.10%)p 3.11( 65.60%)d 0.63( 13.30%) -0.0000 0.0001 0.4593 -0.0051 0.0037 -0.0000 -0.4043 -0.0238 -0.0000 -0.7002 -0.0412 0.0000 0.0000 0.0000 0.0894 -0.0000 0.0000 -0.0516 -0.3498 ( 64.38%) 0.8024*Cl 4 s( 13.06%)p 6.63( 86.55%)d 0.03( 0.39%) -0.0000 0.0000 0.3611 -0.0151 0.0036 0.0000 0.4649 -0.0146 0.0000 0.8053 -0.0252 0.0000 0.0000 0.0000 0.0457 0.0000 0.0000 -0.0264 -0.0336 4. (1.83580) BD ( 1) P 1 -Cl 5 ( 29.52%) 0.5433* P 1 s( 18.38%)p 2.72( 50.00%)d 1.72( 31.62%) -0.0000 0.0002 0.4285 0.0120 -0.0059 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.7071 0.0078 -0.0000 0.0000 0.0000 -0.0000 0.5623 ( 70.48%) 0.8395*Cl 5 s( 10.96%)p 8.08( 88.61%)d 0.04( 0.43%) -0.0000 0.0000 0.3310 0.0080 -0.0007 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.9412 0.0168 0.0000 0.0000 0.0000 -0.0000 0.0655 5. (1.83580) BD ( 1) P 1 -Cl 6 ( 29.52%) 0.5433* P 1 s( 18.38%)p 2.72( 50.00%)d 1.72( 31.62%) -0.0000 0.0002 0.4285 0.0120 -0.0059 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.7071 -0.0078 -0.0000 -0.0000 0.0000 -0.0000 0.5623 ( 70.48%) 0.8395*Cl 6 s( 10.96%)p 8.08( 88.61%)d 0.04( 0.43%) -0.0000 0.0000 0.3310 0.0080 -0.0007 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.9412 -0.0168 0.0000 -0.0000 0.0000 -0.0000 0.0655 6. (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 7. (1.99971) CR ( 2) P 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 -0.0003 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0001 8. (1.99997) 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 9. (1.99997) 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 10. (1.99996) 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 -0.0001 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 11. (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 12. (1.99972) CR ( 2)Cl 2 s(100.00%)p 0.00( 0.00%) -0.0000 1.0000 0.0004 0.0000 -0.0000 0.0000 0.0002 -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. (1.99990) CR ( 3)Cl 2 s( 0.00%)p 1.00(100.00%) -0.0000 -0.0000 0.0003 0.0000 -0.0000 -1.0000 0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 14. (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 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 15. (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 16. (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 17. (1.99972) CR ( 2)Cl 3 s(100.00%)p 0.00( 0.00%) -0.0000 1.0000 0.0004 0.0000 -0.0000 -0.0000 -0.0001 0.0000 0.0000 0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99997) CR ( 3)Cl 3 s( 0.00%)p 1.00(100.00%) -0.0000 -0.0000 0.0001 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99993) CR ( 4)Cl 3 s( 0.00%)p 1.00(100.00%) -0.0000 -0.0000 0.0002 0.0000 -0.0000 -0.0000 -0.0001 0.0000 -1.0000 0.0001 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 20. (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 21. (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 22. (1.99972) CR ( 2)Cl 4 s(100.00%)p 0.00( 0.00%) -0.0000 1.0000 0.0004 0.0000 -0.0000 -0.0000 -0.0001 0.0000 -0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99997) CR ( 3)Cl 4 s( 0.00%)p 1.00(100.00%) -0.0000 -0.0000 0.0001 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99993) CR ( 4)Cl 4 s( 0.00%)p 1.00(100.00%) -0.0000 -0.0000 0.0002 0.0000 -0.0000 -0.0000 -0.0001 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 25. (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 26. (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 27. (1.99984) CR ( 2)Cl 5 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 0.0000 0.0000 0.0000 0.0001 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 28. (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 0.0001 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. (1.99999) CR ( 4)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 30. (1.99993) CR ( 5)Cl 5 s( 0.00%)p 1.00(100.00%) -0.0000 -0.0000 0.0002 -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 31. (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 32. (1.99984) CR ( 2)Cl 6 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 0.0000 0.0000 -0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 33. (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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 34. (1.99999) CR ( 4)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35. (1.99993) CR ( 5)Cl 6 s( 0.00%)p 1.00(100.00%) -0.0000 -0.0000 0.0002 -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 36. (1.98128) LP ( 1)Cl 2 s( 86.93%)p 0.15( 13.07%)d 0.00( 0.00%) -0.0000 -0.0004 0.9323 0.0001 -0.0009 0.0003 0.3615 -0.0078 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0045 0.0018 37. (1.97104) 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 -0.0001 0.9997 0.0107 0.0000 -0.0198 0.0000 0.0000 0.0000 38. (1.89641) LP ( 3)Cl 2 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.9996 0.0042 0.0000 0.0000 0.0000 -0.0268 0.0000 0.0000 0.0000 0.0000 39. (1.98128) LP ( 1)Cl 3 s( 86.93%)p 0.15( 13.07%)d 0.00( 0.00%) -0.0000 -0.0004 0.9323 0.0001 -0.0009 -0.0001 -0.1807 0.0039 0.0003 0.3130 -0.0067 0.0000 0.0000 0.0000 0.0039 0.0000 0.0000 0.0023 0.0018 40. (1.97104) 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 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.9997 0.0107 0.0000 0.0099 -0.0171 0.0000 0.0000 41. (1.89641) LP ( 3)Cl 3 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0001 0.8657 0.0036 -0.0000 0.4998 0.0021 0.0000 0.0000 0.0000 -0.0134 0.0000 0.0000 0.0232 -0.0000 42. (1.98128) LP ( 1)Cl 4 s( 86.93%)p 0.15( 13.07%)d 0.00( 0.00%) -0.0000 -0.0004 0.9323 0.0001 -0.0009 -0.0001 -0.1807 0.0039 -0.0003 -0.3130 0.0067 0.0000 0.0000 0.0000 -0.0039 0.0000 0.0000 0.0023 0.0018 43. (1.97104) 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 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.9997 0.0107 0.0000 0.0099 0.0171 0.0000 0.0000 44. (1.89641) LP ( 3)Cl 4 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0001 0.8657 0.0036 0.0000 -0.4998 -0.0021 0.0000 0.0000 0.0000 0.0134 0.0000 0.0000 0.0232 -0.0000 45. (1.98353) LP ( 1)Cl 5 s( 89.02%)p 0.12( 10.98%)d 0.00( 0.00%) -0.0000 -0.0002 0.9435 -0.0047 0.0001 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0002 0.3313 -0.0039 0.0000 -0.0000 0.0000 0.0000 -0.0053 46. (1.96643) 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 -0.0001 0.9998 0.0039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0204 0.0000 -0.0009 0.0000 47. (1.96643) LP ( 3)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 -0.0001 0.9998 0.0039 0.0000 0.0000 0.0000 0.0009 0.0000 -0.0204 0.0000 0.0000 48. (1.98353) LP ( 1)Cl 6 s( 89.02%)p 0.12( 10.98%)d 0.00( 0.00%) -0.0000 -0.0002 0.9435 -0.0047 0.0001 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0002 -0.3313 0.0039 0.0000 0.0000 0.0000 0.0000 -0.0053 49. (1.96643) 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 -0.0001 0.9998 0.0039 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0204 0.0000 -0.0009 0.0000 50. (1.96643) LP ( 3)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 -0.0001 0.9998 0.0039 0.0000 0.0000 0.0000 0.0009 0.0000 0.0204 0.0000 0.0000 51. (0.04105) RY*( 1) P 1 s( 0.00%)p 1.00( 44.89%)d 1.23( 55.11%) 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.1334 -0.6566 0.0000 -0.0000 -0.0000 0.7424 -0.0000 0.0000 -0.0000 0.0000 52. (0.04105) RY*( 2) P 1 s( 0.00%)p 1.00( 44.89%)d 1.23( 55.11%) -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1334 0.6566 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.7424 -0.0000 53. (0.01383) RY*( 3) P 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0110 0.9999 0.0000 -0.0003 0.0000 0.0000 0.0000 54. (0.01234) RY*( 4) P 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 55. (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 0.0003 0.0000 1.0000 0.0000 0.0000 -0.0000 56. (0.00721) RY*( 6) P 1 s( 0.00%)p 1.00( 56.71%)d 0.76( 43.29%) 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0398 0.7520 0.0000 0.0000 0.0000 0.6580 0.0000 0.0000 0.0000 0.0000 57. (0.00721) RY*( 7) P 1 s( 0.00%)p 1.00( 56.71%)d 0.76( 43.29%) 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0398 0.7520 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.6580 -0.0000 58. (0.00158) RY*( 8) P 1 s( 99.96%)p 0.00( 0.00%)d 0.00( 0.04%) 0.0000 -0.0000 -0.0033 0.9998 0.0063 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0187 59. (0.00000) RY*( 9) P 1 s( 99.99%)p 0.00( 0.00%)d 0.00( 0.01%) 60. (0.00459) RY*( 1)Cl 2 s( 68.41%)p 0.43( 29.19%)d 0.04( 2.40%) -0.0000 0.0000 0.0091 0.8271 -0.0014 0.0000 -0.0372 -0.5390 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1354 0.0751 61. (0.00155) RY*( 2)Cl 2 s( 0.00%)p 1.00( 47.05%)d 1.13( 52.95%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0070 0.6859 0.0000 0.7276 0.0000 0.0000 0.0000 62. (0.00045) RY*( 3)Cl 2 s( 0.00%)p 1.00( 40.53%)d 1.47( 59.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0180 0.6364 0.0000 0.0000 0.0000 0.7712 0.0000 0.0000 0.0000 0.0000 63. (0.00020) RY*( 4)Cl 2 s( 0.00%)p 1.00( 52.99%)d 0.89( 47.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0214 0.7276 0.0000 -0.6857 0.0000 0.0000 0.0000 64. (0.00018) RY*( 5)Cl 2 s( 5.28%)p 0.13( 0.70%)d17.79( 94.02%) 0.0000 -0.0000 -0.0159 0.2095 0.0932 -0.0000 0.0536 0.0642 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.5738 -0.7816 65. (0.00013) RY*( 6)Cl 2 s( 4.59%)p 1.13( 5.17%)d19.68( 90.24%) 0.0000 -0.0000 -0.0040 0.2117 0.0318 -0.0000 0.0213 0.2264 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7255 0.6132 66. (0.00003) RY*( 7)Cl 2 s( 0.00%)p 1.00( 59.54%)d 0.68( 40.46%) 67. (0.00004) RY*( 8)Cl 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 68. (0.00002) RY*( 9)Cl 2 s( 23.39%)p 2.78( 65.02%)d 0.50( 11.59%) 69. (0.00000) RY*(10)Cl 2 s( 98.34%)p 0.00( 0.30%)d 0.01( 1.36%) 70. (0.00459) RY*( 1)Cl 3 s( 68.41%)p 0.43( 29.19%)d 0.04( 2.40%) -0.0000 0.0000 0.0091 0.8271 -0.0014 0.0000 0.0186 0.2695 -0.0000 -0.0322 -0.4668 0.0000 0.0000 0.0000 0.1173 0.0000 0.0000 0.0677 0.0750 71. (0.00155) RY*( 2)Cl 3 s( 0.00%)p 1.00( 47.06%)d 1.12( 52.94%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0070 0.6860 0.0000 -0.3638 0.6301 0.0000 0.0000 72. (0.00045) RY*( 3)Cl 3 s( 0.00%)p 1.00( 40.54%)d 1.47( 59.46%) -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0156 -0.5512 0.0000 -0.0090 -0.3182 0.0000 0.0000 0.0000 -0.3855 0.0000 0.0000 0.6678 0.0000 73. (0.00020) RY*( 4)Cl 3 s( 0.00%)p 1.00( 52.98%)d 0.89( 47.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0214 -0.7275 0.0000 -0.3428 0.5939 0.0000 0.0000 74. (0.00018) RY*( 5)Cl 3 s( 5.28%)p 0.13( 0.70%)d17.80( 94.02%) 0.0000 -0.0000 -0.0159 0.2095 0.0932 -0.0000 -0.0268 -0.0321 0.0000 0.0464 0.0556 -0.0000 -0.0000 -0.0000 -0.4969 -0.0000 -0.0000 -0.2869 -0.7816 75. (0.00013) RY*( 6)Cl 3 s( 4.59%)p 1.13( 5.17%)d19.68( 90.24%) 0.0000 -0.0000 -0.0040 0.2117 0.0319 -0.0000 -0.0107 -0.1132 0.0000 0.0184 0.1960 -0.0000 -0.0000 -0.0000 -0.6283 -0.0000 -0.0000 -0.3627 0.6133 76. (0.00004) RY*( 7)Cl 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 77. (0.00003) RY*( 8)Cl 3 s( 0.00%)p 1.00( 59.53%)d 0.68( 40.47%) 78. (0.00002) RY*( 9)Cl 3 s( 23.39%)p 2.78( 65.02%)d 0.50( 11.58%) 79. (0.00000) RY*(10)Cl 3 s( 98.34%)p 0.00( 0.30%)d 0.01( 1.36%) 80. (0.00459) RY*( 1)Cl 4 s( 68.41%)p 0.43( 29.19%)d 0.04( 2.40%) -0.0000 0.0000 0.0091 0.8271 -0.0014 0.0000 0.0186 0.2695 0.0000 0.0322 0.4668 0.0000 0.0000 0.0000 -0.1173 0.0000 0.0000 0.0677 0.0750 81. (0.00155) RY*( 2)Cl 4 s( 0.00%)p 1.00( 47.06%)d 1.12( 52.94%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0070 0.6860 0.0000 -0.3638 -0.6301 0.0000 0.0000 82. (0.00045) RY*( 3)Cl 4 s( 0.00%)p 1.00( 40.54%)d 1.47( 59.46%) -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0156 -0.5512 -0.0000 0.0090 0.3182 0.0000 0.0000 0.0000 0.3855 0.0000 0.0000 0.6678 0.0000 83. (0.00020) RY*( 4)Cl 4 s( 0.00%)p 1.00( 52.98%)d 0.89( 47.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0214 0.7275 0.0000 0.3428 0.5939 0.0000 0.0000 84. (0.00018) RY*( 5)Cl 4 s( 5.28%)p 0.13( 0.70%)d17.80( 94.02%) 0.0000 -0.0000 -0.0159 0.2095 0.0932 -0.0000 -0.0268 -0.0321 -0.0000 -0.0464 -0.0556 -0.0000 -0.0000 -0.0000 0.4969 -0.0000 -0.0000 -0.2869 -0.7816 85. (0.00013) RY*( 6)Cl 4 s( 4.59%)p 1.13( 5.17%)d19.68( 90.24%) 0.0000 -0.0000 -0.0040 0.2117 0.0319 -0.0000 -0.0107 -0.1132 -0.0000 -0.0184 -0.1960 0.0000 0.0000 0.0000 0.6283 0.0000 0.0000 -0.3627 0.6133 86. (0.00004) RY*( 7)Cl 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 87. (0.00003) RY*( 8)Cl 4 s( 0.00%)p 1.00( 59.53%)d 0.68( 40.47%) 88. (0.00002) RY*( 9)Cl 4 s( 23.39%)p 2.78( 65.02%)d 0.50( 11.58%) 89. (0.00000) RY*(10)Cl 4 s( 98.34%)p 0.00( 0.30%)d 0.01( 1.36%) 90. (0.00228) RY*( 1)Cl 5 s( 67.89%)p 0.34( 23.03%)d 0.13( 9.08%) 0.0000 -0.0000 0.0074 0.8238 0.0136 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0199 -0.4795 0.0000 -0.0000 0.0000 0.0000 -0.3013 91. (0.00056) RY*( 2)Cl 5 s( 0.00%)p 1.00( 24.58%)d 3.07( 75.42%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0155 0.4956 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8599 0.0000 -0.1215 -0.0000 92. (0.00056) RY*( 3)Cl 5 s( 0.00%)p 1.00( 24.59%)d 3.07( 75.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0155 0.4957 0.0000 0.0000 0.0000 0.1215 0.0000 0.8598 0.0000 0.0000 93. (0.00036) RY*( 4)Cl 5 s( 0.00%)p 1.00( 61.43%)d 0.63( 38.57%) -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0104 0.7837 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.3823 0.0000 0.4895 -0.0001 94. (0.00036) RY*( 5)Cl 5 s( 0.00%)p 1.00( 61.42%)d 0.63( 38.58%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0104 0.7836 0.0000 0.0000 0.0000 -0.4895 0.0000 -0.3824 0.0000 0.0000 95. (0.00014) RY*( 6)Cl 5 s( 19.32%)p 3.80( 73.48%)d 0.37( 7.19%) 0.0000 -0.0000 0.0036 0.4037 -0.1738 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0015 0.8572 0.0000 -0.0000 0.0000 -0.0001 -0.2682 96. (0.00007) RY*( 7)Cl 5 s( 15.47%)p 0.09( 1.39%)d 5.37( 83.14%) 97. (0.00001) RY*( 8)Cl 5 s( 0.00%)p 1.00( 14.03%)d 6.13( 85.97%) 98. (0.00001) RY*( 9)Cl 5 s( 0.00%)p 1.00( 14.03%)d 6.13( 85.97%) 99. (0.00000) RY*(10)Cl 5 s( 97.33%)p 0.03( 2.50%)d 0.00( 0.16%) 100. (0.00228) RY*( 1)Cl 6 s( 67.89%)p 0.34( 23.03%)d 0.13( 9.08%) 0.0000 0.0000 0.0074 0.8238 0.0136 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0199 0.4795 0.0000 0.0000 0.0000 0.0000 -0.3013 101. (0.00056) RY*( 2)Cl 6 s( 0.00%)p 1.00( 24.58%)d 3.07( 75.42%) -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0155 -0.4956 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8599 0.0000 0.1215 0.0000 102. (0.00056) RY*( 3)Cl 6 s( 0.00%)p 1.00( 24.59%)d 3.07( 75.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0155 -0.4957 0.0000 0.0000 0.0000 -0.1215 0.0000 0.8598 0.0000 0.0000 103. (0.00036) RY*( 4)Cl 6 s( 0.00%)p 1.00( 61.43%)d 0.63( 38.57%) -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0104 0.7837 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.3823 0.0000 0.4895 -0.0001 104. (0.00036) RY*( 5)Cl 6 s( 0.00%)p 1.00( 61.42%)d 0.63( 38.58%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0104 0.7836 0.0000 0.0000 0.0000 -0.4895 0.0000 0.3824 0.0000 0.0000 105. (0.00014) RY*( 6)Cl 6 s( 19.32%)p 3.80( 73.48%)d 0.37( 7.19%) -0.0000 -0.0000 0.0036 0.4037 -0.1738 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0015 -0.8572 -0.0000 0.0000 -0.0000 -0.0001 -0.2682 106. (0.00007) RY*( 7)Cl 6 s( 15.47%)p 0.09( 1.39%)d 5.37( 83.14%) 107. (0.00001) RY*( 8)Cl 6 s( 0.00%)p 1.00( 14.03%)d 6.13( 85.97%) 108. (0.00001) RY*( 9)Cl 6 s( 0.00%)p 1.00( 14.03%)d 6.13( 85.97%) 109. (0.00000) RY*(10)Cl 6 s( 97.33%)p 0.03( 2.50%)d 0.00( 0.16%) 110. (0.20969) BD*( 1) P 1 -Cl 2 ( 64.38%) 0.8024* P 1 s( 21.10%)p 3.11( 65.60%)d 0.63( 13.30%) -0.0000 0.0001 0.4593 -0.0051 0.0037 0.0000 0.8086 0.0475 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.1032 -0.3498 ( 35.62%) -0.5968*Cl 2 s( 13.06%)p 6.63( 86.55%)d 0.03( 0.39%) -0.0000 0.0000 0.3611 -0.0151 0.0036 -0.0000 -0.9299 0.0291 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0528 -0.0336 111. (0.20969) BD*( 1) P 1 -Cl 3 ( 64.38%) 0.8024* P 1 s( 21.10%)p 3.11( 65.60%)d 0.63( 13.30%) -0.0000 0.0001 0.4593 -0.0051 0.0037 -0.0000 -0.4043 -0.0238 0.0000 0.7002 0.0412 0.0000 0.0000 0.0000 -0.0894 -0.0000 0.0000 -0.0516 -0.3498 ( 35.62%) -0.5968*Cl 3 s( 13.06%)p 6.63( 86.55%)d 0.03( 0.39%) -0.0000 0.0000 0.3611 -0.0151 0.0036 0.0000 0.4649 -0.0146 -0.0000 -0.8053 0.0252 0.0000 0.0000 0.0000 -0.0457 0.0000 0.0000 -0.0264 -0.0336 112. (0.20969) BD*( 1) P 1 -Cl 4 ( 64.38%) 0.8024* P 1 s( 21.10%)p 3.11( 65.60%)d 0.63( 13.30%) -0.0000 0.0001 0.4593 -0.0051 0.0037 -0.0000 -0.4043 -0.0238 -0.0000 -0.7002 -0.0412 0.0000 0.0000 0.0000 0.0894 -0.0000 0.0000 -0.0516 -0.3498 ( 35.62%) -0.5968*Cl 4 s( 13.06%)p 6.63( 86.55%)d 0.03( 0.39%) -0.0000 0.0000 0.3611 -0.0151 0.0036 0.0000 0.4649 -0.0146 0.0000 0.8053 -0.0252 0.0000 0.0000 0.0000 0.0457 0.0000 0.0000 -0.0264 -0.0336 113. (0.21316) BD*( 1) P 1 -Cl 5 ( 70.48%) 0.8395* P 1 s( 18.38%)p 2.72( 50.00%)d 1.72( 31.62%) -0.0000 0.0002 0.4285 0.0120 -0.0059 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.7071 0.0078 -0.0000 0.0000 0.0000 -0.0000 0.5623 ( 29.52%) -0.5433*Cl 5 s( 10.96%)p 8.08( 88.61%)d 0.04( 0.43%) -0.0000 0.0000 0.3310 0.0080 -0.0007 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.9412 0.0168 0.0000 0.0000 0.0000 -0.0000 0.0655 114. (0.21316) BD*( 1) P 1 -Cl 6 ( 70.48%) 0.8395* P 1 s( 18.38%)p 2.72( 50.00%)d 1.72( 31.62%) -0.0000 0.0002 0.4285 0.0120 -0.0059 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.7071 -0.0078 -0.0000 -0.0000 0.0000 -0.0000 0.5623 ( 29.52%) -0.5433*Cl 6 s( 10.96%)p 8.08( 88.61%)d 0.04( 0.43%) -0.0000 0.0000 0.3310 0.0080 -0.0007 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.9412 -0.0168 0.0000 -0.0000 0.0000 -0.0000 0.0655 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 ======================================================================================== 37. LP ( 2)Cl 2 -- -- 0.0 0.0 -- -- -- -- 38. LP ( 3)Cl 2 -- -- 90.0 90.0 -- -- -- -- 40. LP ( 2)Cl 3 -- -- 0.0 0.0 -- -- -- -- 41. LP ( 3)Cl 3 -- -- 90.0 30.0 -- -- -- -- 43. LP ( 2)Cl 4 -- -- 0.0 0.0 -- -- -- -- 44. LP ( 3)Cl 4 -- -- 90.0 330.0 -- -- -- -- 46. LP ( 2)Cl 5 -- -- 90.0 0.0 -- -- -- -- 47. LP ( 3)Cl 5 -- -- 90.0 90.0 -- -- -- -- 49. LP ( 2)Cl 6 -- -- 90.0 0.0 -- -- -- -- 50. LP ( 3)Cl 6 -- -- 90.0 90.0 -- -- -- -- 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 / 52. RY*( 2) P 1 0.81 1.07 0.027 1. BD ( 1) P 1 -Cl 2 / 96. RY*( 7)Cl 5 1.04 1.56 0.037 1. BD ( 1) P 1 -Cl 2 /106. RY*( 7)Cl 6 1.04 1.56 0.037 1. BD ( 1) P 1 -Cl 2 /111. BD*( 1) P 1 -Cl 3 1.22 0.69 0.027 1. BD ( 1) P 1 -Cl 2 /112. BD*( 1) P 1 -Cl 4 1.22 0.69 0.027 1. BD ( 1) P 1 -Cl 2 /113. BD*( 1) P 1 -Cl 5 30.97 0.79 0.144 1. BD ( 1) P 1 -Cl 2 /114. BD*( 1) P 1 -Cl 6 30.97 0.79 0.144 2. BD ( 1) P 1 -Cl 3 / 51. RY*( 1) P 1 0.61 1.07 0.023 2. BD ( 1) P 1 -Cl 3 / 96. RY*( 7)Cl 5 1.04 1.56 0.037 2. BD ( 1) P 1 -Cl 3 /106. RY*( 7)Cl 6 1.04 1.56 0.037 2. BD ( 1) P 1 -Cl 3 /110. BD*( 1) P 1 -Cl 2 1.22 0.69 0.027 2. BD ( 1) P 1 -Cl 3 /112. BD*( 1) P 1 -Cl 4 1.22 0.69 0.027 2. BD ( 1) P 1 -Cl 3 /113. BD*( 1) P 1 -Cl 5 30.97 0.79 0.144 2. BD ( 1) P 1 -Cl 3 /114. BD*( 1) P 1 -Cl 6 30.97 0.79 0.144 3. BD ( 1) P 1 -Cl 4 / 51. RY*( 1) P 1 0.61 1.07 0.023 3. BD ( 1) P 1 -Cl 4 / 96. RY*( 7)Cl 5 1.04 1.56 0.037 3. BD ( 1) P 1 -Cl 4 /106. RY*( 7)Cl 6 1.04 1.56 0.037 3. BD ( 1) P 1 -Cl 4 /110. BD*( 1) P 1 -Cl 2 1.22 0.69 0.027 3. BD ( 1) P 1 -Cl 4 /111. BD*( 1) P 1 -Cl 3 1.22 0.69 0.027 3. BD ( 1) P 1 -Cl 4 /113. BD*( 1) P 1 -Cl 5 30.97 0.79 0.144 3. BD ( 1) P 1 -Cl 4 /114. BD*( 1) P 1 -Cl 6 30.97 0.79 0.144 4. BD ( 1) P 1 -Cl 5 / 53. RY*( 3) P 1 0.61 0.95 0.022 4. BD ( 1) P 1 -Cl 5 / 64. RY*( 5)Cl 2 0.62 1.57 0.029 4. BD ( 1) P 1 -Cl 5 / 74. RY*( 5)Cl 3 0.62 1.57 0.029 4. BD ( 1) P 1 -Cl 5 / 84. RY*( 5)Cl 4 0.62 1.57 0.029 4. BD ( 1) P 1 -Cl 5 / 96. RY*( 7)Cl 5 0.72 1.43 0.030 4. BD ( 1) P 1 -Cl 5 /106. RY*( 7)Cl 6 1.14 1.43 0.038 4. BD ( 1) P 1 -Cl 5 /110. BD*( 1) P 1 -Cl 2 28.61 0.56 0.115 4. BD ( 1) P 1 -Cl 5 /111. BD*( 1) P 1 -Cl 3 28.61 0.56 0.115 4. BD ( 1) P 1 -Cl 5 /112. BD*( 1) P 1 -Cl 4 28.61 0.56 0.115 4. BD ( 1) P 1 -Cl 5 /113. BD*( 1) P 1 -Cl 5 2.36 0.66 0.036 4. BD ( 1) P 1 -Cl 5 /114. BD*( 1) P 1 -Cl 6 40.10 0.66 0.146 5. BD ( 1) P 1 -Cl 6 / 53. RY*( 3) P 1 0.61 0.95 0.022 5. BD ( 1) P 1 -Cl 6 / 64. RY*( 5)Cl 2 0.62 1.57 0.029 5. BD ( 1) P 1 -Cl 6 / 74. RY*( 5)Cl 3 0.62 1.57 0.029 5. BD ( 1) P 1 -Cl 6 / 84. RY*( 5)Cl 4 0.62 1.57 0.029 5. BD ( 1) P 1 -Cl 6 / 96. RY*( 7)Cl 5 1.14 1.43 0.038 5. BD ( 1) P 1 -Cl 6 /106. RY*( 7)Cl 6 0.72 1.43 0.030 5. BD ( 1) P 1 -Cl 6 /110. BD*( 1) P 1 -Cl 2 28.61 0.56 0.115 5. BD ( 1) P 1 -Cl 6 /111. BD*( 1) P 1 -Cl 3 28.61 0.56 0.115 5. BD ( 1) P 1 -Cl 6 /112. BD*( 1) P 1 -Cl 4 28.61 0.56 0.115 5. BD ( 1) P 1 -Cl 6 /113. BD*( 1) P 1 -Cl 5 40.10 0.66 0.146 5. BD ( 1) P 1 -Cl 6 /114. BD*( 1) P 1 -Cl 6 2.36 0.66 0.036 7. CR ( 2) P 1 /110. BD*( 1) P 1 -Cl 2 1.17 7.04 0.086 7. CR ( 2) P 1 /111. BD*( 1) P 1 -Cl 3 1.17 7.04 0.086 7. CR ( 2) P 1 /112. BD*( 1) P 1 -Cl 4 1.17 7.04 0.086 7. CR ( 2) P 1 /113. BD*( 1) P 1 -Cl 5 1.97 7.13 0.112 7. CR ( 2) P 1 /114. BD*( 1) P 1 -Cl 6 1.97 7.13 0.112 12. CR ( 2)Cl 2 / 52. RY*( 2) P 1 3.51 10.73 0.175 12. CR ( 2)Cl 2 / 57. RY*( 7) P 1 1.21 10.88 0.102 12. CR ( 2)Cl 2 /111. BD*( 1) P 1 -Cl 3 0.89 10.36 0.090 12. CR ( 2)Cl 2 /112. BD*( 1) P 1 -Cl 4 0.89 10.36 0.090 17. CR ( 2)Cl 3 / 51. RY*( 1) P 1 2.63 10.73 0.151 17. CR ( 2)Cl 3 / 52. RY*( 2) P 1 0.88 10.73 0.087 17. CR ( 2)Cl 3 / 56. RY*( 6) P 1 0.90 10.88 0.089 17. CR ( 2)Cl 3 /110. BD*( 1) P 1 -Cl 2 0.89 10.36 0.090 17. CR ( 2)Cl 3 /112. BD*( 1) P 1 -Cl 4 0.89 10.36 0.090 22. CR ( 2)Cl 4 / 51. RY*( 1) P 1 2.63 10.73 0.151 22. CR ( 2)Cl 4 / 52. RY*( 2) P 1 0.88 10.73 0.087 22. CR ( 2)Cl 4 / 56. RY*( 6) P 1 0.90 10.88 0.089 22. CR ( 2)Cl 4 /110. BD*( 1) P 1 -Cl 2 0.89 10.36 0.090 22. CR ( 2)Cl 4 /111. BD*( 1) P 1 -Cl 3 0.89 10.36 0.090 26. CR ( 1)Cl 5 /114. BD*( 1) P 1 -Cl 6 0.62 100.56 0.237 27. CR ( 2)Cl 5 / 53. RY*( 3) P 1 2.67 10.63 0.151 27. CR ( 2)Cl 5 /114. BD*( 1) P 1 -Cl 6 4.53 10.33 0.204 31. CR ( 1)Cl 6 /113. BD*( 1) P 1 -Cl 5 0.62 100.56 0.237 32. CR ( 2)Cl 6 / 53. RY*( 3) P 1 2.67 10.63 0.151 32. CR ( 2)Cl 6 /113. BD*( 1) P 1 -Cl 5 4.53 10.33 0.204 36. LP ( 1)Cl 2 / 52. RY*( 2) P 1 3.94 1.41 0.067 36. LP ( 1)Cl 2 / 57. RY*( 7) P 1 3.72 1.56 0.068 36. LP ( 1)Cl 2 /111. BD*( 1) P 1 -Cl 3 2.14 1.04 0.044 36. LP ( 1)Cl 2 /112. BD*( 1) P 1 -Cl 4 2.14 1.04 0.044 37. LP ( 2)Cl 2 / 53. RY*( 3) P 1 0.51 0.76 0.018 37. LP ( 2)Cl 2 / 55. RY*( 5) P 1 2.35 0.90 0.041 37. LP ( 2)Cl 2 /113. BD*( 1) P 1 -Cl 5 2.56 0.46 0.032 37. LP ( 2)Cl 2 /114. BD*( 1) P 1 -Cl 6 2.56 0.46 0.032 38. LP ( 3)Cl 2 / 51. RY*( 1) P 1 4.02 0.74 0.050 38. LP ( 3)Cl 2 /111. BD*( 1) P 1 -Cl 3 6.61 0.37 0.046 38. LP ( 3)Cl 2 /112. BD*( 1) P 1 -Cl 4 6.61 0.37 0.046 39. LP ( 1)Cl 3 / 51. RY*( 1) P 1 2.95 1.41 0.058 39. LP ( 1)Cl 3 / 52. RY*( 2) P 1 0.98 1.41 0.033 39. LP ( 1)Cl 3 / 56. RY*( 6) P 1 2.79 1.56 0.059 39. LP ( 1)Cl 3 / 57. RY*( 7) P 1 0.93 1.56 0.034 39. LP ( 1)Cl 3 /110. BD*( 1) P 1 -Cl 2 2.14 1.04 0.044 39. LP ( 1)Cl 3 /112. BD*( 1) P 1 -Cl 4 2.14 1.04 0.044 40. LP ( 2)Cl 3 / 53. RY*( 3) P 1 0.51 0.76 0.018 40. LP ( 2)Cl 3 / 54. RY*( 4) P 1 1.77 0.90 0.036 40. LP ( 2)Cl 3 / 55. RY*( 5) P 1 0.59 0.90 0.021 40. LP ( 2)Cl 3 /113. BD*( 1) P 1 -Cl 5 2.56 0.46 0.032 40. LP ( 2)Cl 3 /114. BD*( 1) P 1 -Cl 6 2.56 0.46 0.032 41. LP ( 3)Cl 3 / 51. RY*( 1) P 1 1.00 0.74 0.025 41. LP ( 3)Cl 3 / 52. RY*( 2) P 1 3.01 0.74 0.043 41. LP ( 3)Cl 3 /110. BD*( 1) P 1 -Cl 2 6.61 0.37 0.046 41. LP ( 3)Cl 3 /112. BD*( 1) P 1 -Cl 4 6.61 0.37 0.046 42. LP ( 1)Cl 4 / 51. RY*( 1) P 1 2.95 1.41 0.058 42. LP ( 1)Cl 4 / 52. RY*( 2) P 1 0.98 1.41 0.033 42. LP ( 1)Cl 4 / 56. RY*( 6) P 1 2.79 1.56 0.059 42. LP ( 1)Cl 4 / 57. RY*( 7) P 1 0.93 1.56 0.034 42. LP ( 1)Cl 4 /110. BD*( 1) P 1 -Cl 2 2.14 1.04 0.044 42. LP ( 1)Cl 4 /111. BD*( 1) P 1 -Cl 3 2.14 1.04 0.044 43. LP ( 2)Cl 4 / 53. RY*( 3) P 1 0.51 0.76 0.018 43. LP ( 2)Cl 4 / 54. RY*( 4) P 1 1.77 0.90 0.036 43. LP ( 2)Cl 4 / 55. RY*( 5) P 1 0.59 0.90 0.021 43. LP ( 2)Cl 4 /113. BD*( 1) P 1 -Cl 5 2.56 0.46 0.032 43. LP ( 2)Cl 4 /114. BD*( 1) P 1 -Cl 6 2.56 0.46 0.032 44. LP ( 3)Cl 4 / 51. RY*( 1) P 1 1.00 0.74 0.025 44. LP ( 3)Cl 4 / 52. RY*( 2) P 1 3.01 0.74 0.043 44. LP ( 3)Cl 4 /110. BD*( 1) P 1 -Cl 2 6.61 0.37 0.046 44. LP ( 3)Cl 4 /111. BD*( 1) P 1 -Cl 3 6.61 0.37 0.046 45. LP ( 1)Cl 5 / 53. RY*( 3) P 1 6.54 1.40 0.085 45. LP ( 1)Cl 5 /114. BD*( 1) P 1 -Cl 6 9.37 1.10 0.095 46. LP ( 2)Cl 5 / 52. RY*( 2) P 1 0.51 0.71 0.017 46. LP ( 2)Cl 5 / 55. RY*( 5) P 1 1.69 0.87 0.034 46. LP ( 2)Cl 5 /110. BD*( 1) P 1 -Cl 2 3.03 0.34 0.030 46. LP ( 2)Cl 5 /111. BD*( 1) P 1 -Cl 3 0.76 0.34 0.015 46. LP ( 2)Cl 5 /112. BD*( 1) P 1 -Cl 4 0.76 0.34 0.015 47. LP ( 3)Cl 5 / 51. RY*( 1) P 1 0.51 0.71 0.017 47. LP ( 3)Cl 5 / 54. RY*( 4) P 1 1.69 0.87 0.034 47. LP ( 3)Cl 5 /111. BD*( 1) P 1 -Cl 3 2.28 0.34 0.026 47. LP ( 3)Cl 5 /112. BD*( 1) P 1 -Cl 4 2.28 0.34 0.026 48. LP ( 1)Cl 6 / 53. RY*( 3) P 1 6.54 1.40 0.085 48. LP ( 1)Cl 6 /113. BD*( 1) P 1 -Cl 5 9.37 1.10 0.095 49. LP ( 2)Cl 6 / 52. RY*( 2) P 1 0.51 0.71 0.017 49. LP ( 2)Cl 6 / 55. RY*( 5) P 1 1.69 0.87 0.034 49. LP ( 2)Cl 6 /110. BD*( 1) P 1 -Cl 2 3.03 0.34 0.030 49. LP ( 2)Cl 6 /111. BD*( 1) P 1 -Cl 3 0.76 0.34 0.015 49. LP ( 2)Cl 6 /112. BD*( 1) P 1 -Cl 4 0.76 0.34 0.015 50. LP ( 3)Cl 6 / 51. RY*( 1) P 1 0.51 0.71 0.017 50. LP ( 3)Cl 6 / 54. RY*( 4) P 1 1.69 0.87 0.034 50. LP ( 3)Cl 6 /111. BD*( 1) P 1 -Cl 3 2.28 0.34 0.026 50. LP ( 3)Cl 6 /112. BD*( 1) P 1 -Cl 4 2.28 0.34 0.026 110. BD*( 1) P 1 -Cl 2 / 52. RY*( 2) P 1 4.89 0.37 0.107 110. BD*( 1) P 1 -Cl 2 / 57. RY*( 7) P 1 1.64 0.52 0.079 110. BD*( 1) P 1 -Cl 2 / 60. RY*( 1)Cl 2 2.82 0.68 0.119 110. BD*( 1) P 1 -Cl 2 / 64. RY*( 5)Cl 2 1.72 1.01 0.115 110. BD*( 1) P 1 -Cl 2 /113. BD*( 1) P 1 -Cl 5 47.77 0.09 0.129 110. BD*( 1) P 1 -Cl 2 /114. BD*( 1) P 1 -Cl 6 47.77 0.09 0.129 111. BD*( 1) P 1 -Cl 3 / 51. RY*( 1) P 1 3.67 0.37 0.093 111. BD*( 1) P 1 -Cl 3 / 52. RY*( 2) P 1 1.22 0.37 0.054 111. BD*( 1) P 1 -Cl 3 / 56. RY*( 6) P 1 1.23 0.52 0.069 111. BD*( 1) P 1 -Cl 3 / 70. RY*( 1)Cl 3 2.82 0.68 0.119 111. BD*( 1) P 1 -Cl 3 / 74. RY*( 5)Cl 3 1.72 1.01 0.115 111. BD*( 1) P 1 -Cl 3 /113. BD*( 1) P 1 -Cl 5 47.77 0.09 0.129 111. BD*( 1) P 1 -Cl 3 /114. BD*( 1) P 1 -Cl 6 47.77 0.09 0.129 112. BD*( 1) P 1 -Cl 4 / 51. RY*( 1) P 1 3.67 0.37 0.093 112. BD*( 1) P 1 -Cl 4 / 52. RY*( 2) P 1 1.22 0.37 0.054 112. BD*( 1) P 1 -Cl 4 / 56. RY*( 6) P 1 1.23 0.52 0.069 112. BD*( 1) P 1 -Cl 4 / 80. RY*( 1)Cl 4 2.82 0.68 0.119 112. BD*( 1) P 1 -Cl 4 / 84. RY*( 5)Cl 4 1.72 1.01 0.115 112. BD*( 1) P 1 -Cl 4 /113. BD*( 1) P 1 -Cl 5 47.77 0.09 0.129 112. BD*( 1) P 1 -Cl 4 /114. BD*( 1) P 1 -Cl 6 47.77 0.09 0.129 113. BD*( 1) P 1 -Cl 5 / 90. RY*( 1)Cl 5 1.43 0.50 0.073 113. BD*( 1) P 1 -Cl 5 / 96. RY*( 7)Cl 5 3.89 0.77 0.150 113. BD*( 1) P 1 -Cl 5 /105. RY*( 6)Cl 6 0.53 0.54 0.046 113. BD*( 1) P 1 -Cl 5 /106. RY*( 7)Cl 6 0.68 0.77 0.063 114. BD*( 1) P 1 -Cl 6 / 95. RY*( 6)Cl 5 0.53 0.54 0.046 114. BD*( 1) P 1 -Cl 6 / 96. RY*( 7)Cl 5 0.68 0.77 0.063 114. BD*( 1) P 1 -Cl 6 /100. RY*( 1)Cl 6 1.43 0.50 0.073 114. BD*( 1) P 1 -Cl 6 /106. RY*( 7)Cl 6 3.89 0.77 0.150 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (PCl5) 1. BD ( 1) P 1 -Cl 2 1.90977 -0.69143 113(g),114(g),111(g),112(g) 96(v),106(v),52(g) 2. BD ( 1) P 1 -Cl 3 1.90977 -0.69142 113(g),114(g),110(g),112(g) 96(v),106(v),51(g) 3. BD ( 1) P 1 -Cl 4 1.90977 -0.69142 113(g),114(g),110(g),111(g) 96(v),106(v),51(g) 4. BD ( 1) P 1 -Cl 5 1.83580 -0.56075 114(g),111(g),112(g),110(g) 113(g),106(v),96(g),64(v) 74(v),84(v),53(g) 5. BD ( 1) P 1 -Cl 6 1.83580 -0.56075 113(g),111(g),112(g),110(g) 114(g),96(v),106(g),64(v) 74(v),84(v),53(g) 6. CR ( 1) P 1 2.00000 -76.99934 7. CR ( 2) P 1 1.99971 -7.03411 113(g),114(g),110(g),111(g) 112(g) 8. CR ( 3) P 1 1.99997 -4.94076 9. CR ( 4) P 1 1.99997 -4.94076 10. CR ( 5) P 1 1.99996 -4.93908 11. CR ( 1)Cl 2 2.00000 -100.41799 12. CR ( 2)Cl 2 1.99972 -10.35589 52(v),57(v),111(v),112(v) 13. CR ( 3)Cl 2 1.99990 -7.27795 14. CR ( 4)Cl 2 1.99999 -7.26957 15. CR ( 5)Cl 2 1.99998 -7.26777 16. CR ( 1)Cl 3 2.00000 -100.41799 17. CR ( 2)Cl 3 1.99972 -10.35589 51(v),110(v),112(v),56(v) 52(v) 18. CR ( 3)Cl 3 1.99997 -7.27166 19. CR ( 4)Cl 3 1.99993 -7.27585 20. CR ( 5)Cl 3 1.99998 -7.26777 21. CR ( 1)Cl 4 2.00000 -100.41799 22. CR ( 2)Cl 4 1.99972 -10.35589 51(v),110(v),111(v),56(v) 52(v) 23. CR ( 3)Cl 4 1.99997 -7.27166 24. CR ( 4)Cl 4 1.99993 -7.27585 25. CR ( 5)Cl 4 1.99998 -7.26777 26. CR ( 1)Cl 5 2.00000 -100.47051 114(v) 27. CR ( 2)Cl 5 1.99984 -10.23443 114(v),53(v) 28. CR ( 3)Cl 5 1.99999 -7.22685 29. CR ( 4)Cl 5 1.99999 -7.22685 30. CR ( 5)Cl 5 1.99993 -7.23561 31. CR ( 1)Cl 6 2.00000 -100.47051 113(v) 32. CR ( 2)Cl 6 1.99984 -10.23443 113(v),53(v) 33. CR ( 3)Cl 6 1.99999 -7.22685 34. CR ( 4)Cl 6 1.99999 -7.22685 35. CR ( 5)Cl 6 1.99993 -7.23561 36. LP ( 1)Cl 2 1.98128 -1.03294 52(v),57(v),111(v),112(v) 37. LP ( 2)Cl 2 1.97104 -0.36930 113(v),114(v),55(v),53(v) 38. LP ( 3)Cl 2 1.89641 -0.37015 111(v),112(v),51(v) 39. LP ( 1)Cl 3 1.98128 -1.03294 51(v),56(v),110(v),112(v) 52(v),57(v) 40. LP ( 2)Cl 3 1.97104 -0.36930 113(v),114(v),54(v),55(v) 53(v) 41. LP ( 3)Cl 3 1.89641 -0.37015 110(v),112(v),52(v),51(v) 42. LP ( 1)Cl 4 1.98128 -1.03294 51(v),56(v),110(v),111(v) 52(v),57(v) 43. LP ( 2)Cl 4 1.97104 -0.36930 113(v),114(v),54(v),55(v) 53(v) 44. LP ( 3)Cl 4 1.89641 -0.37015 110(v),111(v),52(v),51(v) 45. LP ( 1)Cl 5 1.98353 -1.00523 114(v),53(v) 46. LP ( 2)Cl 5 1.96643 -0.33810 110(v),55(v),111(v),112(v) 52(v) 47. LP ( 3)Cl 5 1.96643 -0.33810 111(v),112(v),54(v),51(v) 48. LP ( 1)Cl 6 1.98353 -1.00523 113(v),53(v) 49. LP ( 2)Cl 6 1.96643 -0.33810 110(v),55(v),111(v),112(v) 52(v) 50. LP ( 3)Cl 6 1.96643 -0.33810 111(v),112(v),54(v),51(v) 51. RY*( 1) P 1 0.04105 0.37378 52. RY*( 2) P 1 0.04105 0.37378 53. RY*( 3) P 1 0.01383 0.39172 54. RY*( 4) P 1 0.01234 0.52853 55. RY*( 5) P 1 0.01234 0.52853 56. RY*( 6) P 1 0.00721 0.52443 57. RY*( 7) P 1 0.00721 0.52443 58. RY*( 8) P 1 0.00158 0.62380 59. RY*( 9) P 1 0.00000 2.70987 60. RY*( 1)Cl 2 0.00459 0.68115 61. RY*( 2)Cl 2 0.00155 0.61188 62. RY*( 3)Cl 2 0.00045 0.63457 63. RY*( 4)Cl 2 0.00020 0.72005 64. RY*( 5)Cl 2 0.00018 1.01423 65. RY*( 6)Cl 2 0.00013 0.80227 66. RY*( 7)Cl 2 0.00003 0.71322 67. RY*( 8)Cl 2 0.00004 0.81698 68. RY*( 9)Cl 2 0.00002 0.49069 69. RY*( 10)Cl 2 0.00000 4.16926 70. RY*( 1)Cl 3 0.00459 0.68114 71. RY*( 2)Cl 3 0.00155 0.61186 72. RY*( 3)Cl 3 0.00045 0.63454 73. RY*( 4)Cl 3 0.00020 0.72008 74. RY*( 5)Cl 3 0.00018 1.01422 75. RY*( 6)Cl 3 0.00013 0.80228 76. RY*( 7)Cl 3 0.00004 0.81698 77. RY*( 8)Cl 3 0.00003 0.71326 78. RY*( 9)Cl 3 0.00002 0.49069 79. RY*( 10)Cl 3 0.00000 4.16923 80. RY*( 1)Cl 4 0.00459 0.68114 81. RY*( 2)Cl 4 0.00155 0.61186 82. RY*( 3)Cl 4 0.00045 0.63454 83. RY*( 4)Cl 4 0.00020 0.72008 84. RY*( 5)Cl 4 0.00018 1.01422 85. RY*( 6)Cl 4 0.00013 0.80228 86. RY*( 7)Cl 4 0.00004 0.81698 87. RY*( 8)Cl 4 0.00003 0.71326 88. RY*( 9)Cl 4 0.00002 0.49069 89. RY*( 10)Cl 4 0.00000 4.16923 90. RY*( 1)Cl 5 0.00228 0.59341 91. RY*( 2)Cl 5 0.00056 0.71330 92. RY*( 3)Cl 5 0.00056 0.71327 93. RY*( 4)Cl 5 0.00036 0.70446 94. RY*( 5)Cl 5 0.00036 0.70449 95. RY*( 6)Cl 5 0.00014 0.63597 96. RY*( 7)Cl 5 0.00007 0.86697 97. RY*( 8)Cl 5 0.00001 0.82327 98. RY*( 9)Cl 5 0.00001 0.82327 99. RY*( 10)Cl 5 0.00000 4.21411 100. RY*( 1)Cl 6 0.00228 0.59341 101. RY*( 2)Cl 6 0.00056 0.71330 102. RY*( 3)Cl 6 0.00056 0.71327 103. RY*( 4)Cl 6 0.00036 0.70446 104. RY*( 5)Cl 6 0.00036 0.70449 105. RY*( 6)Cl 6 0.00014 0.63597 106. RY*( 7)Cl 6 0.00007 0.86697 107. RY*( 8)Cl 6 0.00001 0.82327 108. RY*( 9)Cl 6 0.00001 0.82327 109. RY*( 10)Cl 6 0.00000 4.21411 110. BD*( 1) P 1 -Cl 2 0.20969 0.00254 112(g),111(g),113(g),114(g) 52(g),60(g),64(g),57(g) 111. BD*( 1) P 1 -Cl 3 0.20969 0.00254 112(g),110(g),113(g),114(g) 51(g),70(g),74(g),56(g) 52(g) 112. BD*( 1) P 1 -Cl 4 0.20969 0.00254 111(g),110(g),113(g),114(g) 51(g),80(g),84(g),56(g) 52(g) 113. BD*( 1) P 1 -Cl 5 0.21316 0.09446 114(g),111(g),112(g),110(g) 96(g),90(g),106(v),105(v) 114. BD*( 1) P 1 -Cl 6 0.21316 0.09446 113(g),111(g),112(g),110(g) 106(g),100(g),96(v),95(v) ------------------------------- Total Lewis 98.77774 ( 98.7777%) Valence non-Lewis 1.05539 ( 1.0554%) Rydberg non-Lewis 0.16687 ( 0.1669%) ------------------------------- Total unit 1 100.00000 (100.0000%) Charge unit 1 0.00000 Sorting of NBOs: 31 26 11 16 21 6 12 22 17 27 Sorting of NBOs: 32 13 19 24 18 23 14 15 25 20 Sorting of NBOs: 35 30 33 28 29 34 7 8 9 10 Sorting of NBOs: 39 42 36 45 48 1 3 2 5 4 Sorting of NBOs: 38 44 41 37 43 40 47 50 49 46 Sorting of NBOs: 110 112 111 113 114 51 52 53 68 78 Sorting of NBOs: 88 57 56 55 54 90 100 81 71 61 Sorting of NBOs: 58 72 82 62 95 105 80 70 60 103 Sorting of NBOs: 93 94 104 66 87 77 102 92 101 91 Sorting of NBOs: 63 83 73 65 85 75 67 76 86 97 Sorting of NBOs: 107 98 108 106 96 74 84 64 59 89 Sorting of NBOs: 79 69 99 109 Reordering of NBOs for storage: 31 26 11 16 21 6 12 22 17 27 Reordering of NBOs for storage: 32 13 19 24 18 23 14 15 25 20 Reordering of NBOs for storage: 35 30 33 28 29 34 7 8 9 10 Reordering of NBOs for storage: 39 42 36 45 48 1 3 2 5 4 Reordering of NBOs for storage: 38 44 41 37 43 40 47 50 49 46 Reordering of NBOs for storage: 110 112 111 113 114 51 52 53 68 78 Reordering of NBOs for storage: 88 57 56 55 54 90 100 81 71 61 Reordering of NBOs for storage: 58 72 82 62 95 105 80 70 60 103 Reordering of NBOs for storage: 93 94 104 66 87 77 102 92 101 91 Reordering of NBOs for storage: 63 83 73 65 85 75 67 76 86 97 Reordering of NBOs for storage: 107 98 108 106 96 74 84 64 59 89 Reordering of NBOs for storage: 79 69 99 109 Labels of output orbitals: CR CR CR CR CR CR CR CR CR CR CR CR CR CR CR CR CR CR CR CR Labels of output orbitals: CR CR CR CR CR CR CR CR CR CR LP LP LP LP LP BD BD BD BD BD Labels of output orbitals: LP LP LP LP LP LP LP LP LP LP BD* BD* BD* BD* BD* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* GSVD: LWork= -2900 too small for GESVD, short by 13250 words or 13250 for optimal perf. GSVD: LWork= -4608 too small for GESVD, short by 21440 words or 21440 for optimal perf. Leave Link 607 at Wed Oct 7 10:38:05 2020, MaxMem= 7068979123 cpu: 37.8 elap: 4.8 (Enter /opt/cms/q-ch/gaussian/A03/g16/l9999.exe) 1\1\GINC-NODE-AMG01\SP\RB3LYP\6-31G(d)\Cl5P1\A.ZHUGAYEVYCH\07-Oct-2020 \0\\#P B3LYP 6-31G* int(ultrafine) gfprint nosymm pop(NBO,SaveNBOs) De nsity\\\0,1\P,0,0.,0.,0.\Cl,0,2.07022798,0.,0.\Cl,0,-1.03511399,1.7928 7002,0.\Cl,0,-1.03511399,-1.79287002,0.\Cl,0,0.,0.,2.176807\Cl,0,0.,0. ,-2.176807\\Version=ES64L-G16RevA.03\HF=-2642.3568385\RMSD=7.382e-09\D ipole=0.0000147,0.,0.\Quadrupole=2.0192444,2.019163,-4.0384074,0.,0.,0 .\PG=D03H [O(P1),C3(Cl1.Cl1),3C2(Cl1)]\\@ ... UNTIL SCIENCE IS MIXED WITH EMOTION AND APPEALS TO THE HEART AND IMAGINATION , IT IS LIKE DEAD INORGANIC MATTER; AND WHEN IT IS SO MIXED AND SO TRANSFORMED IT IS LITERATURE. -- JOHN BURROUGHS Job cpu time: 0 days 0 hours 1 minutes 3.1 seconds. Elapsed time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Wed Oct 7 10:38:08 2020.