Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/350899/Gau-24508.inp" -scrdir="/scratch/webmo-13362/350899/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 24509. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 21-Mar-2019 ****************************************** --------------------------------------------------------------- #N MP2/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity --------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=9,16=1,24=10,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/10=2/1; 9/16=-3/6; 6/7=3,40=2/1,7; 99/5=1,9=1/99; ---- BCl3 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B Cl 1 B1 Cl 1 B2 2 A1 Cl 1 B3 2 A2 3 D1 0 Variables: B1 1.73736 B2 1.73736 B3 1.73736 A1 119.99999 A2 119.99999 D1 180. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 17 0 0.000000 0.000000 1.737356 3 17 0 1.504595 0.000000 -0.868678 4 17 0 -1.504595 0.000000 -0.868678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 Cl 1.737356 0.000000 3 Cl 1.737356 3.009189 0.000000 4 Cl 1.737356 3.009189 3.009190 0.000000 Stoichiometry BCl3 Framework group D3H[O(B),3C2(Cl)] Deg. of freedom 1 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 17 0 0.000000 1.737356 0.000000 3 17 0 1.504594 -0.868678 0.000000 4 17 0 -1.504594 -0.868678 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1920296 3.1920296 1.5960148 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 0.2068882250D+04 0.1866274590D-02 0.3106495700D+03 0.1425148170D-01 0.7068303300D+02 0.6955161850D-01 0.1986108030D+02 0.2325729330D+00 0.6299304840D+01 0.4670787120D+00 0.2127026970D+01 0.3634314400D+00 SP 3 1.00 0.000000000000 0.4727971071D+01 -0.1303937974D+00 0.7459757992D-01 0.1190337736D+01 -0.1307889514D+00 0.3078466771D+00 0.3594116829D+00 0.1130944484D+01 0.7434568342D+00 SP 1 1.00 0.000000000000 0.1267512469D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 32 symmetry adapted cartesian basis functions of A1 symmetry. There are 7 symmetry adapted cartesian basis functions of A2 symmetry. There are 21 symmetry adapted cartesian basis functions of B1 symmetry. There are 12 symmetry adapted cartesian basis functions of B2 symmetry. There are 32 symmetry adapted basis functions of A1 symmetry. There are 7 symmetry adapted basis functions of A2 symmetry. There are 21 symmetry adapted basis functions of B1 symmetry. There are 12 symmetry adapted basis functions of B2 symmetry. 72 basis functions, 184 primitive gaussians, 72 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 230.1350741171 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.39D-02 NBF= 32 7 21 12 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 32 7 21 12 ExpMin= 1.27D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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 (E') (E') (A1') (E') (E') (A1') (A1') (E') (E') (A2') (E") (E") (A2") (E') (E') (A1') (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') Virtual (A2") (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (A1') (E') (E') (E") (E") (A2") (A2') (A1') (E') (E') (E") (E") (A1") (E") (E") (E') (E') (A2') (A1') (A2") (E') (E') (A1') (E') (E') (E") (E") (A1') (E') (E') (A1') (A1') (E') (E') The electronic state of the initial guess is 1-A1'. Keep R1 ints in memory in symmetry-blocked form, NReq=4412567. 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. SCF Done: E(RHF) = -1403.25422137 A.U. after 10 cycles NFock= 10 Conv=0.81D-08 -V/T= 2.0003 ExpMin= 1.27D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 17 72 NBasis= 72 NAE= 28 NBE= 28 NFC= 16 NFV= 0 NROrb= 56 NOA= 12 NOB= 12 NVA= 44 NVB= 44 Fully in-core method, ICMem= 13707492. JobTyp=1 Pass 1 fully in-core, NPsUse= 1. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2478399579D-01 E2= -0.6432706502D-01 alpha-beta T2 = 0.1259604509D+00 E2= -0.3412070418D+00 beta-beta T2 = 0.2478399579D-01 E2= -0.6432706502D-01 ANorm= 0.1084217894D+01 E2 = -0.4698611718D+00 EUMP2 = -0.14037240825440D+04 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (E') (E') (A1') (E') (E') (A1') (A1') (E') (E') (E") (E") (A2") (A2') (E') (E') (A1') (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') Virtual (A2") (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (A1') (E') (E') (E") (E") (A2") (A2') (A1') (E') (E') (E") (E") (A1") (E') (E') (E") (E") (A2') (A1') (E') (E') (A2") (A1') (E') (E') (E") (E") (A1') (E') (E') (A1') (A1') (E') (E') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -104.85030-104.85030-104.85030 -10.58674 -10.58674 Alpha occ. eigenvalues -- -10.58671 -8.05561 -8.05561 -8.05561 -8.05325 Alpha occ. eigenvalues -- -8.05325 -8.05324 -8.05277 -8.05277 -8.05277 Alpha occ. eigenvalues -- -7.77706 -1.18791 -1.12461 -1.12461 -0.71054 Alpha occ. eigenvalues -- -0.61666 -0.61666 -0.55981 -0.49575 -0.49575 Alpha occ. eigenvalues -- -0.48546 -0.48546 -0.45984 Alpha virt. eigenvalues -- 0.07742 0.20168 0.26059 0.26059 0.42950 Alpha virt. eigenvalues -- 0.51980 0.51980 0.55573 0.56264 0.56264 Alpha virt. eigenvalues -- 0.60339 0.62570 0.62570 0.64210 0.64210 Alpha virt. eigenvalues -- 0.69416 0.69826 0.80534 0.86771 0.86771 Alpha virt. eigenvalues -- 0.94025 0.94025 1.11625 1.11733 1.11733 Alpha virt. eigenvalues -- 1.11820 1.11820 1.14241 1.14512 1.24406 Alpha virt. eigenvalues -- 1.24406 1.26054 1.32839 1.50484 1.50484 Alpha virt. eigenvalues -- 1.70762 1.70762 1.98644 2.14358 2.14358 Alpha virt. eigenvalues -- 3.71023 4.66718 4.71790 4.71790 Molecular Orbital Coefficients: 1 2 3 4 5 (E')--O (E')--O (A1')--O (E')--O (E')--O Eigenvalues -- -104.85030-104.85030-104.85030 -10.58674 -10.58674 1 1 B 1S 0.00000 0.00000 0.00002 0.00000 0.00000 2 2S 0.00000 0.00000 0.00025 0.00000 0.00000 3 2PX 0.00000 0.00009 0.00000 -0.00063 0.00000 4 2PY 0.00009 0.00000 0.00000 0.00000 -0.00063 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 -0.00041 0.00000 0.00000 7 3PX 0.00000 -0.00027 0.00000 0.00436 0.00000 8 3PY -0.00027 0.00000 0.00000 0.00000 0.00436 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00005 0.00000 -0.00004 0.00000 0.00034 11 4YY -0.00005 0.00000 -0.00004 0.00000 -0.00034 12 4ZZ 0.00000 0.00000 -0.00002 0.00000 0.00000 13 4XY 0.00000 0.00005 0.00000 0.00039 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 Cl 1S 0.81332 0.00000 0.57511 0.00000 -0.23410 17 2S 0.01196 0.00000 0.00846 0.00000 0.84155 18 2PX 0.00000 0.00000 0.00000 0.00003 0.00000 19 2PY -0.00004 0.00000 -0.00003 0.00000 -0.00273 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.01454 0.00000 -0.01022 0.00000 0.02205 22 3PX 0.00000 0.00000 0.00000 -0.00017 0.00000 23 3PY 0.00004 0.00000 0.00003 0.00000 -0.00119 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4S 0.00147 0.00000 0.00090 0.00000 -0.00923 26 4PX 0.00000 -0.00001 0.00000 -0.00034 0.00000 27 4PY -0.00019 0.00000 -0.00006 0.00000 0.00294 28 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 5XX 0.00511 0.00000 0.00361 0.00000 -0.00124 30 5YY 0.00513 0.00000 0.00361 0.00000 -0.00093 31 5ZZ 0.00510 0.00000 0.00362 0.00000 -0.00113 32 5XY 0.00000 0.00002 0.00000 0.00011 0.00000 33 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3 Cl 1S -0.40666 0.70436 0.57511 -0.20273 0.11705 36 2S -0.00598 0.01035 0.00846 0.72880 -0.42077 37 2PX 0.00002 -0.00003 -0.00003 -0.00204 0.00119 38 2PY -0.00001 0.00002 0.00002 0.00119 -0.00066 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 3S 0.00727 -0.01259 -0.01022 0.01909 -0.01102 41 3PX -0.00001 0.00003 0.00003 -0.00094 0.00044 42 3PY 0.00001 -0.00001 -0.00002 0.00044 -0.00042 43 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4S -0.00074 0.00128 0.00090 -0.00800 0.00462 45 4PX 0.00008 -0.00014 -0.00006 0.00212 -0.00142 46 4PY -0.00005 0.00008 0.00003 -0.00142 0.00048 47 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 5XX -0.00255 0.00445 0.00361 -0.00083 0.00058 49 5YY -0.00257 0.00442 0.00361 -0.00105 0.00051 50 5ZZ -0.00255 0.00442 0.00362 -0.00098 0.00057 51 5XY 0.00001 -0.00001 0.00000 -0.00011 0.00012 52 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 4 Cl 1S -0.40666 -0.70436 0.57511 0.20273 0.11705 55 2S -0.00598 -0.01035 0.00846 -0.72880 -0.42077 56 2PX -0.00002 -0.00003 0.00003 -0.00204 -0.00119 57 2PY -0.00001 -0.00002 0.00002 -0.00119 -0.00066 58 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 3S 0.00727 0.01259 -0.01022 -0.01909 -0.01102 60 3PX 0.00001 0.00003 -0.00003 -0.00094 -0.00044 61 3PY 0.00001 0.00001 -0.00002 -0.00044 -0.00042 62 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 4S -0.00074 -0.00128 0.00090 0.00800 0.00462 64 4PX -0.00008 -0.00014 0.00006 0.00212 0.00142 65 4PY -0.00005 -0.00008 0.00003 0.00142 0.00048 66 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 5XX -0.00255 -0.00445 0.00361 0.00083 0.00058 68 5YY -0.00257 -0.00442 0.00361 0.00105 0.00051 69 5ZZ -0.00255 -0.00442 0.00362 0.00098 0.00057 70 5XY -0.00001 -0.00001 0.00000 -0.00011 -0.00012 71 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (A1')--O (A1')--O (E')--O (E')--O (E")--O Eigenvalues -- -10.58671 -8.05561 -8.05561 -8.05561 -8.05325 1 1 B 1S -0.00011 -0.00190 0.00000 0.00000 0.00000 2 2S 0.00006 -0.00116 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00133 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00133 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 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0.00000 0.00000 0.00000 0.00000 0.00000 70 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 71 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 3PX 0.84527 42 3PY 0.00000 0.99385 43 3PZ 0.00000 0.00000 0.98608 44 4S 0.00000 0.00000 0.00000 0.33260 45 4PX 0.20751 0.00000 0.00000 0.00000 0.14508 46 4PY 0.00000 0.30205 0.00000 0.00000 0.00000 47 4PZ 0.00000 0.00000 0.33270 0.00000 0.00000 48 5XX 0.00000 0.00000 0.00000 -0.00526 0.00000 49 5YY 0.00000 0.00000 0.00000 0.00033 0.00000 50 5ZZ 0.00000 0.00000 0.00000 0.00333 0.00000 51 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 52 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 4 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 2S 0.00000 0.00000 0.00000 0.00002 0.00015 56 2PX 0.00000 0.00000 0.00000 0.00005 0.00032 57 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 3S -0.00017 0.00000 0.00000 -0.00017 -0.00198 60 3PX -0.00120 0.00000 0.00000 -0.00253 -0.01328 61 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 62 3PZ 0.00000 0.00000 -0.00005 0.00000 0.00000 63 4S -0.00253 0.00000 0.00000 -0.00099 -0.00589 64 4PX -0.01328 0.00000 0.00000 -0.00589 -0.02777 65 4PY 0.00000 0.00029 0.00000 0.00000 0.00000 66 4PZ 0.00000 0.00000 -0.00135 0.00000 0.00000 67 5XX 0.00002 0.00000 0.00000 -0.00017 -0.00014 68 5YY 0.00000 0.00000 0.00000 0.00006 -0.00001 69 5ZZ 0.00000 0.00000 0.00000 0.00001 0.00004 70 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 71 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 4PY 0.24629 47 4PZ 0.00000 0.29058 48 5XX 0.00000 0.00000 0.00424 49 5YY 0.00000 0.00000 -0.00016 0.00068 50 5ZZ 0.00000 0.00000 -0.00047 0.00003 0.00071 51 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 52 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 4 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 2S 0.00000 0.00000 0.00000 0.00000 0.00000 56 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 2PY -0.00001 0.00000 0.00000 0.00000 0.00000 58 2PZ 0.00000 0.00002 0.00000 0.00000 0.00000 59 3S 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PX 0.00000 0.00000 0.00002 0.00000 0.00000 61 3PY 0.00029 0.00000 0.00000 0.00000 0.00000 62 3PZ 0.00000 -0.00135 0.00000 0.00000 0.00000 63 4S 0.00000 0.00000 -0.00017 0.00006 0.00001 64 4PX 0.00000 0.00000 -0.00014 -0.00001 0.00004 65 4PY 0.00128 0.00000 0.00000 0.00000 0.00000 66 4PZ 0.00000 -0.00548 0.00000 0.00000 0.00000 67 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 68 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 69 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 5XY 0.00004 0.00000 0.00000 0.00000 0.00000 71 5XZ 0.00000 0.00003 0.00000 0.00000 0.00000 72 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 5XY 0.00386 52 5XZ 0.00000 0.00133 53 5YZ 0.00000 0.00000 0.00045 54 4 Cl 1S 0.00000 0.00000 0.00000 2.16218 55 2S 0.00000 0.00000 0.00000 -0.16637 2.40353 56 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 3S 0.00000 0.00000 0.00000 0.00077 -0.16513 60 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 62 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 4S 0.00000 0.00000 0.00000 0.00237 -0.07633 64 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 65 4PY 0.00004 0.00000 0.00000 0.00000 0.00000 66 4PZ 0.00000 0.00003 0.00000 0.00000 0.00000 67 5XX 0.00000 0.00000 0.00000 0.00004 -0.00095 68 5YY 0.00000 0.00000 0.00000 0.00003 -0.00061 69 5ZZ 0.00000 0.00000 0.00000 0.00003 -0.00049 70 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 71 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 2PX 2.10241 57 2PY 0.00000 2.12199 58 2PZ 0.00000 0.00000 2.12112 59 3S 0.00000 0.00000 0.00000 1.07410 60 3PX -0.09347 0.00000 0.00000 0.00000 0.84527 61 3PY 0.00000 -0.11129 0.00000 0.00000 0.00000 62 3PZ 0.00000 0.00000 -0.11053 0.00000 0.00000 63 4S 0.00000 0.00000 0.00000 0.45159 0.00000 64 4PX -0.01003 0.00000 0.00000 0.00000 0.20751 65 4PY 0.00000 -0.01403 0.00000 0.00000 0.00000 66 4PZ 0.00000 0.00000 -0.01542 0.00000 0.00000 67 5XX 0.00000 0.00000 0.00000 0.00436 0.00000 68 5YY 0.00000 0.00000 0.00000 0.00126 0.00000 69 5ZZ 0.00000 0.00000 0.00000 0.00028 0.00000 70 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 71 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 3PY 0.99385 62 3PZ 0.00000 0.98608 63 4S 0.00000 0.00000 0.33260 64 4PX 0.00000 0.00000 0.00000 0.14508 65 4PY 0.30205 0.00000 0.00000 0.00000 0.24629 66 4PZ 0.00000 0.33270 0.00000 0.00000 0.00000 67 5XX 0.00000 0.00000 -0.00526 0.00000 0.00000 68 5YY 0.00000 0.00000 0.00033 0.00000 0.00000 69 5ZZ 0.00000 0.00000 0.00333 0.00000 0.00000 70 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 71 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 4PZ 0.29058 67 5XX 0.00000 0.00424 68 5YY 0.00000 -0.00016 0.00068 69 5ZZ 0.00000 -0.00047 0.00003 0.00071 70 5XY 0.00000 0.00000 0.00000 0.00000 0.00386 71 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 71 5XZ 0.00133 72 5YZ 0.00000 0.00045 Gross orbital populations: 1 1 1 B 1S 1.99712 2 2S 0.53138 3 2PX 0.55854 4 2PY 0.55854 5 2PZ 0.18929 6 3S 0.27984 7 3PX 0.12774 8 3PY 0.12774 9 3PZ 0.16619 10 4XX 0.06550 11 4YY 0.06550 12 4ZZ -0.01151 13 4XY 0.04147 14 4XZ 0.01683 15 4YZ 0.01683 16 2 Cl 1S 1.99889 17 2S 1.99842 18 2PX 1.99488 19 2PY 1.99236 20 2PZ 1.99432 21 3S 1.34645 22 3PX 1.31493 23 3PY 1.05190 24 3PZ 1.23985 25 4S 0.59015 26 4PX 0.61568 27 4PY 0.28500 28 4PZ 0.63264 29 5XX -0.00051 30 5YY 0.02859 31 5ZZ -0.00012 32 5XY 0.00277 33 5XZ 0.00004 34 5YZ 0.00343 35 3 Cl 1S 1.99889 36 2S 1.99842 37 2PX 1.99299 38 2PY 1.99425 39 2PZ 1.99432 40 3S 1.34645 41 3PX 1.11766 42 3PY 1.24918 43 3PZ 1.23985 44 4S 0.59015 45 4PX 0.36767 46 4PY 0.53301 47 4PZ 0.63264 48 5XX 0.01724 49 5YY 0.00269 50 5ZZ -0.00012 51 5XY 0.01093 52 5XZ 0.00259 53 5YZ 0.00089 54 4 Cl 1S 1.99889 55 2S 1.99842 56 2PX 1.99299 57 2PY 1.99425 58 2PZ 1.99432 59 3S 1.34645 60 3PX 1.11766 61 3PY 1.24918 62 3PZ 1.23985 63 4S 0.59015 64 4PX 0.36767 65 4PY 0.53301 66 4PZ 0.63264 67 5XX 0.01724 68 5YY 0.00269 69 5ZZ -0.00012 70 5XY 0.01093 71 5XZ 0.00259 72 5YZ 0.00089 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.686964 0.348004 0.348004 0.348004 2 Cl 0.348004 16.908671 -0.083501 -0.083501 3 Cl 0.348004 -0.083501 16.908671 -0.083501 4 Cl 0.348004 -0.083501 -0.083501 16.908671 Mulliken charges: 1 1 B 0.269023 2 Cl -0.089674 3 Cl -0.089674 4 Cl -0.089674 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.269023 2 Cl -0.089674 3 Cl -0.089674 4 Cl -0.089674 Electronic spatial extent (au): = 647.8232 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= -44.7469 YY= -44.7469 ZZ= -42.4515 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7651 YY= -0.7651 ZZ= 1.5302 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 2.3796 ZZZ= 0.0000 XYY= 0.0000 XXY= -2.3796 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -377.2919 YYYY= -377.2919 ZZZZ= -47.3555 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -125.7640 XXZZ= -73.9176 YYZZ= -73.9176 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.301350741171D+02 E-N=-3.799686246715D+03 KE= 1.402779774283D+03 Symmetry A1 KE= 8.050760091335D+02 Symmetry A2 KE= 4.583304145155D+01 Symmetry B1 KE= 4.610722635785D+02 Symmetry B2 KE= 9.079846011891D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (E')--O -104.850300 136.943625 2 (E')--O -104.850300 136.943625 3 (A1')--O -104.850298 136.943937 4 (E')--O -10.586739 21.871097 5 (E')--O -10.586739 21.871097 6 (A1')--O -10.586714 21.871654 7 (A1')--O -8.055612 20.615587 8 (E')--O -8.055606 20.615988 9 (E')--O -8.055606 20.615988 10 (E")--O -8.053246 20.636817 11 (E")--O -8.053246 20.636817 12 (A2")--O -8.053240 20.637461 13 (A2')--O -8.052774 20.639323 14 (E')--O -8.052773 20.640488 15 (E')--O -8.052773 20.640488 16 (A1')--O -7.777056 10.906682 17 (A1')--O -1.187908 2.543070 18 (E')--O -1.124611 2.913661 19 (E')--O -1.124611 2.913661 20 (A1')--O -0.710539 2.258085 21 (E')--O -0.616657 2.079760 22 (E')--O -0.616657 2.079760 23 (A2")--O -0.559807 1.845248 24 (E')--O -0.495748 2.334371 25 (E')--O -0.495748 2.334371 26 (E")--O -0.485456 2.279704 27 (E")--O -0.485456 2.279704 28 (A2')--O -0.459841 2.497818 29 (A2")--V 0.077418 1.254231 30 (A1')--V 0.201684 2.029048 31 (E')--V 0.260594 1.430167 32 (E')--V 0.260594 1.430167 33 (A1')--V 0.429499 1.554120 34 (E')--V 0.519802 1.873938 35 (E')--V 0.519802 1.873938 36 (A2")--V 0.555725 2.161343 37 (E')--V 0.562642 2.096590 38 (E')--V 0.562642 2.096590 39 (A1')--V 0.603387 2.884404 40 (E')--V 0.625704 2.862532 41 (E')--V 0.625704 2.862532 42 (E")--V 0.642103 2.683090 43 (E")--V 0.642103 2.683090 44 (A2")--V 0.694155 2.193179 45 (A2')--V 0.698263 2.625397 46 (A1')--V 0.805344 1.979045 47 (E')--V 0.867710 2.800247 48 (E')--V 0.867710 2.800247 49 (E")--V 0.940246 2.293485 50 (E")--V 0.940246 2.293485 51 (A1")--V 1.116247 2.625597 52 (E')--V 1.117331 2.603831 53 (E')--V 1.117331 2.603831 54 (E")--V 1.118203 2.633414 55 (E")--V 1.118203 2.633414 56 (A2')--V 1.142412 2.735448 57 (A1')--V 1.145119 2.571619 58 (E')--V 1.244055 2.745252 59 (E')--V 1.244055 2.745252 60 (A2")--V 1.260544 2.732864 61 (A1')--V 1.328394 2.760638 62 (E')--V 1.504837 3.001459 63 (E')--V 1.504837 3.001459 64 (E")--V 1.707617 2.736338 65 (E")--V 1.707617 2.736338 66 (A1')--V 1.986441 3.394498 67 (E')--V 2.143581 3.764968 68 (E')--V 2.143581 3.764968 69 (A1')--V 3.710235 8.193510 70 (A1')--V 4.667184 14.657351 71 (E')--V 4.717898 14.834527 72 (E')--V 4.717898 14.834527 Total kinetic energy from orbitals= 1.402779774283D+03 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: BCl3 Storage needed: 15960 in NPA, 20987 in NBO ( 33554320 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 B 1 S Cor( 1S) 1.99986 -7.72742 2 B 1 S Val( 2S) 0.72826 -0.18967 3 B 1 S Ryd( 3S) 0.00401 0.82748 4 B 1 S Ryd( 4S) 0.00001 3.28808 5 B 1 px Val( 2p) 0.66096 -0.05047 6 B 1 px Ryd( 3p) 0.02425 0.59912 7 B 1 py Val( 2p) 0.66096 -0.05047 8 B 1 py Ryd( 3p) 0.02425 0.59912 9 B 1 pz Val( 2p) 0.40156 -0.01123 10 B 1 pz Ryd( 3p) 0.00358 0.59549 11 B 1 dxy Ryd( 3d) 0.00613 1.85334 12 B 1 dxz Ryd( 3d) 0.00305 1.48092 13 B 1 dyz Ryd( 3d) 0.00305 1.48092 14 B 1 dx2y2 Ryd( 3d) 0.00613 1.85334 15 B 1 dz2 Ryd( 3d) 0.00230 1.78368 16 Cl 2 S Cor( 1S) 2.00000 -103.29619 17 Cl 2 S Cor( 2S) 1.99946 -11.69715 18 Cl 2 S Val( 3S) 1.80033 -1.33412 19 Cl 2 S Ryd( 4S) 0.00111 0.74501 20 Cl 2 S Ryd( 5S) 0.00001 4.65621 21 Cl 2 px Cor( 2p) 1.99998 -8.04632 22 Cl 2 px Val( 3p) 1.94354 -0.48085 23 Cl 2 px Ryd( 4p) 0.00098 0.65732 24 Cl 2 py Cor( 2p) 1.99984 -8.04736 25 Cl 2 py Val( 3p) 1.54001 -0.42135 26 Cl 2 py Ryd( 4p) 0.00186 0.65039 27 Cl 2 pz Cor( 2p) 1.99998 -8.04674 28 Cl 2 pz Val( 3p) 1.85988 -0.46882 29 Cl 2 pz Ryd( 4p) 0.00110 0.64388 30 Cl 2 dxy Ryd( 3d) 0.00091 1.27815 31 Cl 2 dxz Ryd( 3d) 0.00002 1.11793 32 Cl 2 dyz Ryd( 3d) 0.00194 1.18171 33 Cl 2 dx2y2 Ryd( 3d) 0.00494 1.39458 34 Cl 2 dz2 Ryd( 3d) 0.00133 1.21322 35 Cl 3 S Cor( 1S) 2.00000 -103.29619 36 Cl 3 S Cor( 2S) 1.99946 -11.69715 37 Cl 3 S Val( 3S) 1.80033 -1.33412 38 Cl 3 S Ryd( 4S) 0.00111 0.74501 39 Cl 3 S Ryd( 5S) 0.00001 4.65621 40 Cl 3 px Cor( 2p) 1.99987 -8.04710 41 Cl 3 px Val( 3p) 1.64089 -0.43622 42 Cl 3 px Ryd( 4p) 0.00164 0.65212 43 Cl 3 py Cor( 2p) 1.99994 -8.04658 44 Cl 3 py Val( 3p) 1.84266 -0.46598 45 Cl 3 py Ryd( 4p) 0.00120 0.65558 46 Cl 3 pz Cor( 2p) 1.99998 -8.04674 47 Cl 3 pz Val( 3p) 1.85988 -0.46882 48 Cl 3 pz Ryd( 4p) 0.00110 0.64388 49 Cl 3 dxy Ryd( 3d) 0.00393 1.36547 50 Cl 3 dxz Ryd( 3d) 0.00146 1.16576 51 Cl 3 dyz Ryd( 3d) 0.00050 1.13387 52 Cl 3 dx2y2 Ryd( 3d) 0.00191 1.30726 53 Cl 3 dz2 Ryd( 3d) 0.00133 1.21322 54 Cl 4 S Cor( 1S) 2.00000 -103.29619 55 Cl 4 S Cor( 2S) 1.99946 -11.69715 56 Cl 4 S Val( 3S) 1.80033 -1.33412 57 Cl 4 S Ryd( 4S) 0.00111 0.74501 58 Cl 4 S Ryd( 5S) 0.00001 4.65621 59 Cl 4 px Cor( 2p) 1.99987 -8.04710 60 Cl 4 px Val( 3p) 1.64089 -0.43622 61 Cl 4 px Ryd( 4p) 0.00164 0.65212 62 Cl 4 py Cor( 2p) 1.99994 -8.04658 63 Cl 4 py Val( 3p) 1.84266 -0.46598 64 Cl 4 py Ryd( 4p) 0.00120 0.65558 65 Cl 4 pz Cor( 2p) 1.99998 -8.04674 66 Cl 4 pz Val( 3p) 1.85988 -0.46882 67 Cl 4 pz Ryd( 4p) 0.00110 0.64388 68 Cl 4 dxy Ryd( 3d) 0.00393 1.36547 69 Cl 4 dxz Ryd( 3d) 0.00146 1.16576 70 Cl 4 dyz Ryd( 3d) 0.00050 1.13387 71 Cl 4 dx2y2 Ryd( 3d) 0.00191 1.30726 72 Cl 4 dz2 Ryd( 3d) 0.00133 1.21322 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 0.47164 1.99986 2.45173 0.07677 4.52836 Cl 2 -0.15721 9.99926 7.14376 0.01419 17.15721 Cl 3 -0.15721 9.99926 7.14376 0.01419 17.15721 Cl 4 -0.15721 9.99926 7.14376 0.01419 17.15721 ======================================================================= * Total * 0.00000 31.99765 23.88302 0.11933 56.00000 Natural Population -------------------------------------------------------- Core 31.99765 ( 99.9927% of 32) Valence 23.88302 ( 99.5126% of 24) Natural Minimal Basis 55.88067 ( 99.7869% of 56) Natural Rydberg Basis 0.11933 ( 0.2131% of 56) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- B 1 [core]2S( 0.73)2p( 1.72)3p( 0.05)3d( 0.02) Cl 2 [core]3S( 1.80)3p( 5.34)3d( 0.01) Cl 3 [core]3S( 1.80)3p( 5.34)3d( 0.01) Cl 4 [core]3S( 1.80)3p( 5.34)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 55.49227 0.50773 16 4 0 8 2 1 0.16 2(2) 1.90 55.49227 0.50773 16 4 0 8 2 1 0.16 3(1) 1.80 55.35526 0.64474 16 3 0 9 0 1 0.16 4(2) 1.80 55.35526 0.64474 16 3 0 9 0 1 0.16 5(1) 1.70 55.35526 0.64474 16 3 0 9 0 1 0.16 6(2) 1.70 55.35526 0.64474 16 3 0 9 0 1 0.16 7(1) 1.60 55.35526 0.64474 16 3 0 9 0 1 0.16 8(2) 1.60 55.35526 0.64474 16 3 0 9 0 1 0.16 9(1) 1.50 55.35526 0.64474 16 3 0 9 0 1 0.16 10(2) 1.50 55.35526 0.64474 16 3 0 9 0 1 0.16 11(1) 1.90 55.49227 0.50773 16 4 0 8 2 1 0.16 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 31.99763 ( 99.993% of 32) Valence Lewis 23.49464 ( 97.894% of 24) ================== ============================ Total Lewis 55.49227 ( 99.093% of 56) ----------------------------------------------------- Valence non-Lewis 0.42562 ( 0.760% of 56) Rydberg non-Lewis 0.08211 ( 0.147% of 56) ================== ============================ Total non-Lewis 0.50773 ( 0.907% of 56) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99773) BD ( 1) B 1 -Cl 2 ( 32.46%) 0.5697* B 1 s( 33.24%)p 1.99( 66.27%)d 0.01( 0.49%) 0.0000 -0.5765 -0.0035 0.0000 0.0000 0.0000 -0.8124 -0.0518 0.0000 0.0000 0.0000 0.0000 0.0000 0.0627 0.0312 ( 67.54%) 0.8218*Cl 2 s( 29.44%)p 2.38( 70.18%)d 0.01( 0.38%) 0.0000 0.0000 -0.5423 0.0166 -0.0022 0.0000 0.0000 0.0000 0.0000 0.8373 -0.0280 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0546 0.0288 2. (1.99773) BD ( 1) B 1 -Cl 3 ( 32.46%) 0.5697* B 1 s( 33.24%)p 1.99( 66.27%)d 0.01( 0.49%) 0.0000 0.5765 0.0035 0.0000 0.7036 0.0448 -0.4062 -0.0259 0.0000 0.0000 -0.0543 0.0000 0.0000 0.0313 -0.0312 ( 67.54%) 0.8218*Cl 3 s( 29.44%)p 2.38( 70.18%)d 0.01( 0.38%) 0.0000 0.0000 0.5423 -0.0166 0.0022 0.0000 -0.7251 0.0242 0.0000 0.4186 -0.0140 0.0000 0.0000 0.0000 -0.0473 0.0000 0.0000 0.0273 -0.0288 3. (1.99773) BD ( 1) B 1 -Cl 4 ( 32.46%) 0.5697* B 1 s( 33.24%)p 1.99( 66.27%)d 0.01( 0.49%) 0.0000 0.5765 0.0035 0.0000 -0.7036 -0.0448 -0.4062 -0.0259 0.0000 0.0000 0.0543 0.0000 0.0000 0.0313 -0.0312 ( 67.54%) 0.8218*Cl 4 s( 29.44%)p 2.38( 70.18%)d 0.01( 0.38%) 0.0000 0.0000 0.5423 -0.0166 0.0022 0.0000 0.7251 -0.0242 0.0000 0.4186 -0.0140 0.0000 0.0000 0.0000 0.0473 0.0000 0.0000 0.0273 -0.0288 4. (1.99918) BD ( 2) B 1 -Cl 4 ( 7.89%) 0.2810* B 1 s( 0.00%)p 1.00( 98.81%)d 0.01( 1.19%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9897 -0.0931 0.0000 -0.0943 -0.0545 0.0000 0.0000 ( 92.11%) 0.9597*Cl 4 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0135 0.0000 0.0279 0.0161 0.0000 0.0000 5. (1.99986) CR ( 1) B 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 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. (1.99946) CR ( 2)Cl 2 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99998) CR ( 3)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99984) CR ( 4)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (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 0.0000 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. (1.99946) CR ( 2)Cl 3 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0006 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99987) CR ( 3)Cl 3 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 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99994) CR ( 4)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0002 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. (1.99998) 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 0.0000 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. (1.99946) CR ( 2)Cl 4 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0006 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99987) CR ( 3)Cl 4 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 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99994) CR ( 4)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 -0.0002 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. (1.99998) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.98156) LP ( 1)Cl 2 s( 70.57%)p 0.42( 29.39%)d 0.00( 0.05%) 0.0000 -0.0007 0.8400 0.0062 -0.0011 0.0000 0.0000 0.0000 0.0004 0.5418 -0.0169 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0192 0.0100 22. (1.94442) 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 -0.0001 0.9998 0.0099 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0188 0.0000 0.0000 0.0000 0.0000 23. (1.86217) LP ( 3)Cl 2 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0155 0.0000 0.0000 -0.0315 0.0000 0.0000 24. (1.98156) LP ( 1)Cl 3 s( 70.57%)p 0.42( 29.39%)d 0.00( 0.05%) 0.0000 -0.0007 0.8400 0.0062 -0.0011 0.0003 0.4692 -0.0146 -0.0002 -0.2709 0.0085 0.0000 0.0000 0.0000 0.0166 0.0000 0.0000 -0.0096 0.0100 25. (1.94442) 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 -0.0001 0.4999 0.0050 -0.0001 0.8658 0.0086 0.0000 0.0000 0.0000 -0.0094 0.0000 0.0000 -0.0163 0.0000 26. (1.86217) LP ( 3)Cl 3 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0155 0.0000 -0.0273 0.0158 0.0000 0.0000 27. (1.98156) LP ( 1)Cl 4 s( 70.57%)p 0.42( 29.39%)d 0.00( 0.05%) 0.0000 -0.0007 0.8400 0.0062 -0.0011 -0.0003 -0.4692 0.0146 -0.0002 -0.2709 0.0085 0.0000 0.0000 0.0000 -0.0166 0.0000 0.0000 -0.0096 0.0100 28. (1.94442) 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 0.0001 -0.4999 -0.0050 -0.0001 0.8658 0.0086 0.0000 0.0000 0.0000 0.0094 0.0000 0.0000 -0.0163 0.0000 29. (0.02665) RY*( 1) B 1 s( 0.00%)p 1.00( 90.89%)d 0.10( 9.11%) 0.0000 0.0000 0.0000 0.0000 -0.0838 0.9497 0.0000 0.0000 0.0000 0.0000 -0.3019 0.0000 0.0000 0.0000 0.0000 30. (0.02665) RY*( 2) B 1 s( 0.00%)p 1.00( 90.89%)d 0.10( 9.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0838 0.9497 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3019 0.0000 31. (0.00782) RY*( 3) B 1 s( 0.00%)p 1.00( 1.19%)d83.30( 98.81%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1085 -0.0101 0.0000 0.8609 0.4970 0.0000 0.0000 32. (0.00412) RY*( 4) B 1 s( 97.83%)p 0.00( 0.00%)d 0.02( 2.17%) 0.0000 0.0020 0.9891 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1472 33. (0.00305) RY*( 5) B 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 -0.5000 0.8660 0.0000 0.0000 34. (0.00239) RY*( 6) B 1 s( 0.00%)p 1.00( 9.70%)d 9.31( 90.30%) 0.0000 0.0000 0.0000 0.0000 0.0537 0.3068 0.0000 0.0000 0.0000 0.0000 0.9503 0.0000 0.0000 0.0000 0.0000 35. (0.00239) RY*( 7) B 1 s( 0.00%)p 1.00( 9.70%)d 9.31( 90.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0537 0.3068 0.0000 0.0000 0.0000 0.0000 0.0000 0.9503 0.0000 36. (0.00003) RY*( 8) B 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 37. (0.00001) RY*( 9) B 1 s(100.00%) 38. (0.00001) RY*(10) B 1 s( 2.46%)p 0.00( 0.00%)d39.66( 97.54%) 39. (0.00115) RY*( 1)Cl 2 s( 67.57%)p 0.44( 29.46%)d 0.04( 2.97%) 0.0000 0.0000 0.0020 0.8197 0.0613 0.0000 0.0000 0.0000 0.0000 -0.0251 -0.5422 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1568 0.0716 40. (0.00100) RY*( 2)Cl 2 s( 0.00%)p 1.00( 78.66%)d 0.27( 21.34%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.8869 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4620 0.0000 0.0000 0.0000 0.0000 41. (0.00075) RY*( 3)Cl 2 s( 0.00%)p 1.00( 87.66%)d 0.14( 12.34%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0034 0.9363 0.0000 0.0000 0.3513 0.0000 0.0000 42. (0.00006) RY*( 4)Cl 2 s( 4.90%)p 5.24( 25.71%)d14.15( 69.39%) 43. (0.00001) RY*( 5)Cl 2 s( 27.82%)p 1.44( 40.18%)d 1.15( 31.99%) 44. (0.00002) RY*( 6)Cl 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 45. (0.00000) RY*( 7)Cl 2 s( 99.66%)p 0.00( 0.00%)d 0.00( 0.34%) 46. (0.00000) RY*( 8)Cl 2 s( 0.00%)p 1.00( 12.44%)d 7.04( 87.56%) 47. (0.00001) RY*( 9)Cl 2 s( 0.00%)p 1.00( 21.38%)d 3.68( 78.62%) 48. (0.00000) RY*(10)Cl 2 s( 0.03%)p99.99( 5.08%)d99.99( 94.88%) 49. (0.00115) RY*( 1)Cl 3 s( 67.57%)p 0.44( 29.46%)d 0.04( 2.97%) 0.0000 0.0000 0.0020 0.8197 0.0613 0.0000 -0.0217 -0.4695 0.0000 0.0126 0.2711 0.0000 0.0000 0.0000 -0.1358 0.0000 0.0000 0.0784 0.0716 50. (0.00100) RY*( 2)Cl 3 s( 0.00%)p 1.00( 78.66%)d 0.27( 21.34%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.4434 0.0000 -0.0001 0.7681 0.0000 0.0000 0.0000 0.2310 0.0000 0.0000 0.4001 0.0000 51. (0.00075) RY*( 3)Cl 3 s( 0.00%)p 1.00( 87.66%)d 0.14( 12.34%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0034 0.9363 0.0000 0.3042 -0.1756 0.0000 0.0000 52. (0.00006) RY*( 4)Cl 3 s( 4.90%)p 5.24( 25.71%)d14.15( 69.39%) 53. (0.00001) RY*( 5)Cl 3 s( 0.00%)p 1.00( 3.44%)d28.10( 96.56%) 54. (0.00001) RY*( 6)Cl 3 s( 24.36%)p 1.54( 37.60%)d 1.56( 38.04%) 55. (0.00001) RY*( 7)Cl 3 s( 0.00%)p 1.00( 9.00%)d10.11( 91.00%) 56. (0.00000) RY*( 8)Cl 3 s( 99.64%)p 0.00( 0.00%)d 0.00( 0.36%) 57. (0.00001) RY*( 9)Cl 3 s( 3.47%)p 6.83( 23.71%)d20.97( 72.82%) 58. (0.00000) RY*(10)Cl 3 s( 0.05%)p98.42( 5.33%)d99.99( 94.61%) 59. (0.00115) RY*( 1)Cl 4 s( 67.57%)p 0.44( 29.46%)d 0.04( 2.97%) 0.0000 0.0000 0.0020 0.8197 0.0613 0.0000 0.0217 0.4695 0.0000 0.0126 0.2711 0.0000 0.0000 0.0000 0.1358 0.0000 0.0000 0.0784 0.0716 60. (0.00100) RY*( 2)Cl 4 s( 0.00%)p 1.00( 78.66%)d 0.27( 21.34%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.4434 0.0000 -0.0001 0.7681 0.0000 0.0000 0.0000 -0.2310 0.0000 0.0000 0.4001 0.0000 61. (0.00076) RY*( 3)Cl 4 s( 0.00%)p 1.00( 87.67%)d 0.14( 12.33%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0013 0.9363 0.0000 -0.3041 -0.1756 0.0000 0.0000 62. (0.00006) RY*( 4)Cl 4 s( 4.90%)p 5.24( 25.71%)d14.15( 69.39%) 63. (0.00001) RY*( 5)Cl 4 s( 24.06%)p 1.56( 37.41%)d 1.60( 38.53%) 64. (0.00002) RY*( 6)Cl 4 s( 0.00%)p 1.00( 2.81%)d34.56( 97.19%) 65. (0.00001) RY*( 7)Cl 4 s( 0.00%)p 1.00( 9.63%)d 9.39( 90.37%) 66. (0.00000) RY*( 8)Cl 4 s( 99.65%)p 0.00( 0.00%)d 0.00( 0.34%) 67. (0.00001) RY*( 9)Cl 4 s( 3.76%)p 6.37( 23.93%)d19.25( 72.31%) 68. (0.00000) RY*(10)Cl 4 s( 0.05%)p99.99( 5.30%)d99.99( 94.65%) 69. (0.05410) BD*( 1) B 1 -Cl 2 ( 67.54%) 0.8218* B 1 s( 33.24%)p 1.99( 66.27%)d 0.01( 0.49%) 0.0000 -0.5765 -0.0035 0.0000 0.0000 0.0000 -0.8124 -0.0518 0.0000 0.0000 0.0000 0.0000 0.0000 0.0627 0.0312 ( 32.46%) -0.5697*Cl 2 s( 29.44%)p 2.38( 70.18%)d 0.01( 0.38%) 0.0000 0.0000 -0.5423 0.0166 -0.0022 0.0000 0.0000 0.0000 0.0000 0.8373 -0.0280 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0546 0.0288 70. (0.05410) BD*( 1) B 1 -Cl 3 ( 67.54%) 0.8218* B 1 s( 33.24%)p 1.99( 66.27%)d 0.01( 0.49%) 0.0000 0.5765 0.0035 0.0000 0.7036 0.0448 -0.4062 -0.0259 0.0000 0.0000 -0.0543 0.0000 0.0000 0.0313 -0.0312 ( 32.46%) -0.5697*Cl 3 s( 29.44%)p 2.38( 70.18%)d 0.01( 0.38%) 0.0000 0.0000 0.5423 -0.0166 0.0022 0.0000 -0.7251 0.0242 0.0000 0.4186 -0.0140 0.0000 0.0000 0.0000 -0.0473 0.0000 0.0000 0.0273 -0.0288 71. (0.05410) BD*( 1) B 1 -Cl 4 ( 67.54%) 0.8218* B 1 s( 33.24%)p 1.99( 66.27%)d 0.01( 0.49%) 0.0000 0.5765 0.0035 0.0000 -0.7036 -0.0448 -0.4062 -0.0259 0.0000 0.0000 0.0543 0.0000 0.0000 0.0313 -0.0312 ( 32.46%) -0.5697*Cl 4 s( 29.44%)p 2.38( 70.18%)d 0.01( 0.38%) 0.0000 0.0000 0.5423 -0.0166 0.0022 0.0000 0.7251 -0.0242 0.0000 0.4186 -0.0140 0.0000 0.0000 0.0000 0.0473 0.0000 0.0000 0.0273 -0.0288 72. (0.26332) BD*( 2) B 1 -Cl 4 ( 92.11%) 0.9597* B 1 s( 0.00%)p 1.00( 98.81%)d 0.01( 1.19%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9897 -0.0931 0.0000 -0.0943 -0.0545 0.0000 0.0000 ( 7.89%) -0.2810*Cl 4 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0135 0.0000 0.0279 0.0161 0.0000 0.0000 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 ======================================================================================== 4. BD ( 2) B 1 -Cl 4 90.0 210.0 0.0 0.0 90.0 0.0 0.0 90.0 21. LP ( 1)Cl 2 -- -- 90.0 90.0 -- -- -- -- 22. LP ( 2)Cl 2 -- -- 90.0 0.0 -- -- -- -- 23. LP ( 3)Cl 2 -- -- 0.0 0.0 -- -- -- -- 24. LP ( 1)Cl 3 -- -- 90.0 330.0 -- -- -- -- 25. LP ( 2)Cl 3 -- -- 90.0 60.0 -- -- -- -- 26. LP ( 3)Cl 3 -- -- 0.0 0.0 -- -- -- -- 27. LP ( 1)Cl 4 -- -- 90.0 210.0 -- -- -- -- 28. LP ( 2)Cl 4 -- -- 90.0 120.0 -- -- -- -- 72. BD*( 2) B 1 -Cl 4 90.0 210.0 0.0 0.0 90.0 0.0 0.0 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) B 1 -Cl 2 / 30. RY*( 2) B 1 2.48 1.73 0.059 2. BD ( 1) B 1 -Cl 3 / 29. RY*( 1) B 1 1.86 1.73 0.051 2. BD ( 1) B 1 -Cl 3 / 30. RY*( 2) B 1 0.62 1.73 0.029 3. BD ( 1) B 1 -Cl 4 / 29. RY*( 1) B 1 1.86 1.73 0.051 3. BD ( 1) B 1 -Cl 4 / 30. RY*( 2) B 1 0.62 1.73 0.029 6. CR ( 1)Cl 2 / 30. RY*( 2) B 1 1.14 103.96 0.309 7. CR ( 2)Cl 2 / 30. RY*( 2) B 1 9.27 12.37 0.304 7. CR ( 2)Cl 2 / 32. RY*( 4) B 1 0.83 12.50 0.091 7. CR ( 2)Cl 2 / 70. BD*( 1) B 1 -Cl 3 0.84 12.10 0.091 7. CR ( 2)Cl 2 / 71. BD*( 1) B 1 -Cl 4 0.84 12.10 0.091 11. CR ( 1)Cl 3 / 29. RY*( 1) B 1 0.85 103.96 0.267 12. CR ( 2)Cl 3 / 29. RY*( 1) B 1 6.96 12.37 0.264 12. CR ( 2)Cl 3 / 30. RY*( 2) B 1 2.32 12.37 0.152 12. CR ( 2)Cl 3 / 32. RY*( 4) B 1 0.83 12.50 0.091 12. CR ( 2)Cl 3 / 69. BD*( 1) B 1 -Cl 2 0.84 12.10 0.091 12. CR ( 2)Cl 3 / 71. BD*( 1) B 1 -Cl 4 0.84 12.10 0.091 16. CR ( 1)Cl 4 / 29. RY*( 1) B 1 0.85 103.96 0.267 17. CR ( 2)Cl 4 / 29. RY*( 1) B 1 6.96 12.37 0.264 17. CR ( 2)Cl 4 / 30. RY*( 2) B 1 2.32 12.37 0.152 17. CR ( 2)Cl 4 / 32. RY*( 4) B 1 0.83 12.50 0.091 17. CR ( 2)Cl 4 / 69. BD*( 1) B 1 -Cl 2 0.84 12.10 0.091 17. CR ( 2)Cl 4 / 70. BD*( 1) B 1 -Cl 3 0.84 12.10 0.091 21. LP ( 1)Cl 2 / 30. RY*( 2) B 1 17.76 1.83 0.161 21. LP ( 1)Cl 2 / 32. RY*( 4) B 1 2.15 1.96 0.058 21. LP ( 1)Cl 2 / 70. BD*( 1) B 1 -Cl 3 1.67 1.56 0.046 21. LP ( 1)Cl 2 / 71. BD*( 1) B 1 -Cl 4 1.67 1.56 0.046 22. LP ( 2)Cl 2 / 29. RY*( 1) B 1 2.51 1.15 0.048 22. LP ( 2)Cl 2 / 34. RY*( 6) B 1 0.95 2.24 0.042 22. LP ( 2)Cl 2 / 70. BD*( 1) B 1 -Cl 3 13.30 0.88 0.097 22. LP ( 2)Cl 2 / 71. BD*( 1) B 1 -Cl 4 13.30 0.88 0.097 23. LP ( 3)Cl 2 / 31. RY*( 3) B 1 1.44 1.93 0.049 23. LP ( 3)Cl 2 / 33. RY*( 5) B 1 1.84 1.95 0.055 23. LP ( 3)Cl 2 / 41. RY*( 3)Cl 2 0.56 1.15 0.023 23. LP ( 3)Cl 2 / 72. BD*( 2) B 1 -Cl 4 51.87 0.52 0.151 24. LP ( 1)Cl 3 / 29. RY*( 1) B 1 13.32 1.83 0.140 24. LP ( 1)Cl 3 / 30. RY*( 2) B 1 4.44 1.83 0.081 24. LP ( 1)Cl 3 / 32. RY*( 4) B 1 2.15 1.96 0.058 24. LP ( 1)Cl 3 / 69. BD*( 1) B 1 -Cl 2 1.67 1.56 0.046 24. LP ( 1)Cl 3 / 71. BD*( 1) B 1 -Cl 4 1.67 1.56 0.046 25. LP ( 2)Cl 3 / 29. RY*( 1) B 1 0.63 1.15 0.024 25. LP ( 2)Cl 3 / 30. RY*( 2) B 1 1.88 1.15 0.042 25. LP ( 2)Cl 3 / 35. RY*( 7) B 1 0.71 2.24 0.036 25. LP ( 2)Cl 3 / 69. BD*( 1) B 1 -Cl 2 13.30 0.88 0.097 25. LP ( 2)Cl 3 / 71. BD*( 1) B 1 -Cl 4 13.30 0.88 0.097 26. LP ( 3)Cl 3 / 31. RY*( 3) B 1 1.44 1.93 0.049 26. LP ( 3)Cl 3 / 33. RY*( 5) B 1 1.84 1.95 0.055 26. LP ( 3)Cl 3 / 51. RY*( 3)Cl 3 0.56 1.15 0.023 26. LP ( 3)Cl 3 / 72. BD*( 2) B 1 -Cl 4 51.87 0.52 0.151 27. LP ( 1)Cl 4 / 29. RY*( 1) B 1 13.32 1.83 0.140 27. LP ( 1)Cl 4 / 30. RY*( 2) B 1 4.44 1.83 0.081 27. LP ( 1)Cl 4 / 32. RY*( 4) B 1 2.15 1.96 0.058 27. LP ( 1)Cl 4 / 69. BD*( 1) B 1 -Cl 2 1.67 1.56 0.046 27. LP ( 1)Cl 4 / 70. BD*( 1) B 1 -Cl 3 1.67 1.56 0.046 28. LP ( 2)Cl 4 / 29. RY*( 1) B 1 0.63 1.15 0.024 28. LP ( 2)Cl 4 / 30. RY*( 2) B 1 1.88 1.15 0.042 28. LP ( 2)Cl 4 / 35. RY*( 7) B 1 0.71 2.24 0.036 28. LP ( 2)Cl 4 / 69. BD*( 1) B 1 -Cl 2 13.30 0.88 0.097 28. LP ( 2)Cl 4 / 70. BD*( 1) B 1 -Cl 3 13.30 0.88 0.097 72. BD*( 2) B 1 -Cl 4 / 31. RY*( 3) B 1 3.44 1.42 0.169 72. BD*( 2) B 1 -Cl 4 / 41. RY*( 3)Cl 2 1.23 0.63 0.068 72. BD*( 2) B 1 -Cl 4 / 51. RY*( 3)Cl 3 1.23 0.63 0.068 72. BD*( 2) B 1 -Cl 4 / 61. RY*( 3)Cl 4 2.29 0.63 0.093 72. BD*( 2) B 1 -Cl 4 / 65. RY*( 7)Cl 4 0.73 1.10 0.069 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (BCl3) 1. BD ( 1) B 1 -Cl 2 1.99773 -1.05946 30(g) 2. BD ( 1) B 1 -Cl 3 1.99773 -1.05946 29(g),30(g) 3. BD ( 1) B 1 -Cl 4 1.99773 -1.05946 29(g),30(g) 4. BD ( 2) B 1 -Cl 4 1.99918 -0.52007 5. CR ( 1) B 1 1.99986 -7.72739 6. CR ( 1)Cl 2 2.00000 -103.29619 30(v) 7. CR ( 2)Cl 2 1.99946 -11.69976 30(v),70(v),71(v),32(v) 8. CR ( 3)Cl 2 1.99998 -8.04638 9. CR ( 4)Cl 2 1.99984 -8.04726 10. CR ( 5)Cl 2 1.99998 -8.04674 11. CR ( 1)Cl 3 2.00000 -103.29619 29(v) 12. CR ( 2)Cl 3 1.99946 -11.69976 29(v),30(v),69(v),71(v) 32(v) 13. CR ( 3)Cl 3 1.99987 -8.04704 14. CR ( 4)Cl 3 1.99994 -8.04660 15. CR ( 5)Cl 3 1.99998 -8.04674 16. CR ( 1)Cl 4 2.00000 -103.29619 29(v) 17. CR ( 2)Cl 4 1.99946 -11.69976 29(v),30(v),69(v),70(v) 32(v) 18. CR ( 3)Cl 4 1.99987 -8.04704 19. CR ( 4)Cl 4 1.99994 -8.04660 20. CR ( 5)Cl 4 1.99998 -8.04674 21. LP ( 1)Cl 2 1.98156 -1.15908 30(v),32(v),70(v),71(v) 22. LP ( 2)Cl 2 1.94442 -0.48088 70(v),71(v),29(v),34(v) 23. LP ( 3)Cl 2 1.86217 -0.46938 72(v),33(v),31(v),41(g) 24. LP ( 1)Cl 3 1.98156 -1.15908 29(v),30(v),32(v),69(v) 71(v) 25. LP ( 2)Cl 3 1.94442 -0.48088 69(v),71(v),30(v),35(v) 29(v) 26. LP ( 3)Cl 3 1.86217 -0.46938 72(v),33(v),31(v),51(g) 27. LP ( 1)Cl 4 1.98156 -1.15908 29(v),30(v),32(v),69(v) 70(v) 28. LP ( 2)Cl 4 1.94442 -0.48088 69(v),70(v),30(v),35(v) 29(v) 29. RY*( 1) B 1 0.02665 0.66842 30. RY*( 2) B 1 0.02665 0.66842 31. RY*( 3) B 1 0.00782 1.46310 32. RY*( 4) B 1 0.00412 0.79823 33. RY*( 5) B 1 0.00305 1.48092 34. RY*( 6) B 1 0.00239 1.75846 35. RY*( 7) B 1 0.00239 1.75846 36. RY*( 8) B 1 0.00003 0.60580 37. RY*( 9) B 1 0.00001 3.28842 38. RY*( 10) B 1 0.00001 1.80715 39. RY*( 1)Cl 2 0.00115 0.83686 40. RY*( 2)Cl 2 0.00100 0.71757 41. RY*( 3)Cl 2 0.00075 0.67579 42. RY*( 4)Cl 2 0.00006 1.19680 43. RY*( 5)Cl 2 0.00001 0.85635 44. RY*( 6)Cl 2 0.00002 1.11793 45. RY*( 7)Cl 2 0.00000 4.62644 46. RY*( 8)Cl 2 0.00000 1.15036 47. RY*( 9)Cl 2 0.00001 1.21798 48. RY*( 10)Cl 2 0.00000 1.13037 49. RY*( 1)Cl 3 0.00115 0.83686 50. RY*( 2)Cl 3 0.00100 0.71757 51. RY*( 3)Cl 3 0.00075 0.67579 52. RY*( 4)Cl 3 0.00006 1.19680 53. RY*( 5)Cl 3 0.00001 1.12689 54. RY*( 6)Cl 3 0.00001 0.90055 55. RY*( 7)Cl 3 0.00001 1.14140 56. RY*( 8)Cl 3 0.00000 4.62822 57. RY*( 9)Cl 3 0.00001 1.17275 58. RY*( 10)Cl 3 0.00000 1.12961 59. RY*( 1)Cl 4 0.00115 0.83686 60. RY*( 2)Cl 4 0.00100 0.71757 61. RY*( 3)Cl 4 0.00076 0.67569 62. RY*( 4)Cl 4 0.00006 1.19680 63. RY*( 5)Cl 4 0.00001 0.90520 64. RY*( 6)Cl 4 0.00002 1.12526 65. RY*( 7)Cl 4 0.00001 1.14302 66. RY*( 8)Cl 4 0.00000 4.62686 67. RY*( 9)Cl 4 0.00001 1.16933 68. RY*( 10)Cl 4 0.00000 1.12974 69. BD*( 1) B 1 -Cl 2 0.05410 0.40016 70. BD*( 1) B 1 -Cl 3 0.05410 0.40016 71. BD*( 1) B 1 -Cl 4 0.05410 0.40016 72. BD*( 2) B 1 -Cl 4 0.26332 0.04707 31(g),61(g),41(v),51(v) 65(g) ------------------------------- Total Lewis 55.49227 ( 99.0933%) Valence non-Lewis 0.42562 ( 0.7600%) Rydberg non-Lewis 0.08211 ( 0.1466%) ------------------------------- Total unit 1 56.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-0-6\SP\RMP2-FC\6-31G(d)\B1Cl3\ZDANOVSKAIA\21-Mar-2019 \0\\#N MP2/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity\\B Cl3\\0,1\B\Cl,1,1.737356\Cl,1,1.737356492,2,119.9999906\Cl,1,1.7373564 92,2,119.9999906,3,180.,0\\Version=EM64L-G09RevD.01\State=1-A1'\HF=-14 03.2542214\MP2=-1403.7240825\RMSD=8.148e-09\PG=D03H [O(B1),3C2(Cl1)]\\ @ I WOULD TAKE COUNSEL OF MYSELF. I WOULD STOP AND LOOK WITHIN AND LOOKING WITHIN, LOOK BACK, ALSO THAT I MAY LOOK AHEAD WITH CLEARER UNDERSTANDING OF THE WAY I HAVE BEEN MOVING, AND IN WHAT DIRECTION. I NEED TO KNOW IF I AM GOING FORWARD OR RETREATING, WHETHER I HAVE BEEN WASTING, OR ENJOYING THE PRECIOUS MOMENTS OF LIFE. THERE HAVE BEEN FRICTIONS, ANNOYANCES AND SOMETIMES WRATH, BUT WERE THEY BECAUSE I WAS RIGHT AND OTHERS WRONG..... HAVE I HAD MY THOUGHTS TOO SHARPLY FOCUSED ON THAT WHICH PLEASED ME, SERVED MY SELF-ESTEEM, UNDERGIRDED MY SECURITY, OF WHICH I DID NOT INQUIRE WHETHER IT SERVED OR HAMPERED OTHERS..... HAVE I BEEN TRYING TO STOP THE CLOCK TO HOLD THE WORLD IN PERPETUATION OF WHAT WAS AN IS ALREADY SLIPPING AWAY..... HAVE I BEEN CRITICAL OF OTHERS FOR WHAT REALLY NEEDED CHANGING IN ME... LET ME INDEED TAKE COUNSEL OF MYSELF AND SET MY DIRECTIONS STRAIGHT. R.T. WESTON AS ADAPTED BY D. OSBORN 1967 Job cpu time: 0 days 0 hours 0 minutes 2.2 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 21 19:28:32 2019.