Entering Link 1 = C:\G03W\l1.exe PID= 1620. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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. 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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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 08-Mar-2010 ****************************************** %chk=pierre_bcl3_mo %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. ---------------------------------------------- # b3lyp/3-21g pop=(nbo,full) geom=connectivity ---------------------------------------------- 1/38=1,57=2/1; 2/17=6,18=5,40=1/2; 3/5=5,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,32=1,38=5/2; 6/7=3,28=1/1,7; 99/5=1,9=1/99; ----------------------- BCl3 molecular orbitals ----------------------- 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 1.86592 B2 1.86592 B3 1.86592 A1 120. A2 120. 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 1.865922 3 17 0 1.615936 0.000000 -0.932961 4 17 0 -1.615936 0.000000 -0.932961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 Cl 1.865922 0.000000 3 Cl 1.865922 3.231872 0.000000 4 Cl 1.865922 3.231872 3.231872 0.000000 Stoichiometry BCl3 Framework group D3H[O(B),3C2(Cl)] Deg. of freedom 1 Full point group D3H 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 1.865922 0.000000 3 17 0 1.615936 -0.932961 0.000000 4 17 0 -1.615936 -0.932961 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7673085 2.7673085 1.3836543 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 8 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 48 basis functions, 96 primitive gaussians, 48 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 214.2782770609 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 48 RedAO= T NBF= 22 3 15 8 NBsUse= 48 1.00D-06 NBFU= 22 3 15 8 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.24D-01 ExpMax= 1.38D+03 ExpMxC= 1.38D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') (A2') (A2") (E") (E") (E') (E') (A1') (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') Virtual (A2") (A1') (E') (E') (E') (E') (A2") (A1') (E') (E') (E") (E") (A1') (A2") (E') (E') (A2') (E') (E') (A1') The electronic state of the initial guess is 1-A1'. Warning! Cutoffs for single-point calculations used. Requested convergence on RMS density matrix=1.00D-04 within 128 cycles. Requested convergence on MAX density matrix=1.00D-02. Requested convergence on energy=5.00D-05. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 2411896. SCF Done: E(RB+HF-LYP) = -1398.79485176 A.U. after 5 cycles Convg = 0.9465D-05 -V/T = 2.0032 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') (A2") (E") (E") (A2') (E') (E') (A1') (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') Virtual (A2") (A1') (E') (E') (A2") (E') (E') (A1') (E') (E') (A1') (E") (E") (E') (E') (A2") (A2') (E') (E') (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -100.86240-100.86240-100.86210 -9.43153 -9.43153 Alpha occ. eigenvalues -- -9.43039 -7.20240 -7.20240 -7.20210 -7.19431 Alpha occ. eigenvalues -- -7.19425 -7.19425 -7.19250 -7.19225 -7.19225 Alpha occ. eigenvalues -- -6.91737 -0.89864 -0.86055 -0.86055 -0.53744 Alpha occ. eigenvalues -- -0.46019 -0.46019 -0.41275 -0.36389 -0.36389 Alpha occ. eigenvalues -- -0.35883 -0.35883 -0.33969 Alpha virt. eigenvalues -- -0.10438 -0.04082 0.06540 0.06540 0.39438 Alpha virt. eigenvalues -- 0.39508 0.39508 0.46886 0.52364 0.52364 Alpha virt. eigenvalues -- 0.56955 0.57433 0.57433 0.62018 0.62018 Alpha virt. eigenvalues -- 0.62093 0.66259 0.79213 0.79213 0.79776 Molecular Orbital Coefficients 1 2 3 4 5 (E')--O (E')--O (A1')--O (E')--O (E')--O EIGENVALUES -- -100.86240-100.86240-100.86210 -9.43153 -9.43153 1 1 B 1S 0.00000 0.00000 0.00009 0.00000 0.00000 2 2S 0.00000 0.00000 0.00130 0.00000 0.00000 3 2PX 0.00029 0.00000 0.00000 -0.00206 0.00000 4 2PY 0.00000 0.00029 0.00000 0.00000 -0.00206 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 -0.00827 0.00000 0.00000 7 3PX -0.00661 0.00000 0.00000 0.04258 0.00000 8 3PY 0.00000 -0.00661 0.00000 0.00000 0.04258 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 Cl 1S 0.00000 0.80487 0.56914 0.00000 -0.24896 11 2S 0.00000 0.04381 0.03088 0.00000 0.79657 12 2PX 0.00000 0.00000 0.00000 -0.00002 0.00000 13 2PY 0.00000 -0.00022 -0.00008 0.00000 -0.00807 14 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 3S 0.00000 -0.01692 -0.01123 0.00000 0.13671 16 3PX -0.00003 0.00000 0.00000 0.00032 0.00000 17 3PY 0.00000 0.00092 0.00028 0.00000 -0.00705 18 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 4S 0.00000 0.01325 0.00779 0.00000 -0.08629 20 4PX 0.00109 0.00000 0.00000 -0.00713 0.00000 21 4PY 0.00000 -0.00398 -0.00202 0.00000 0.02569 22 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 3 Cl 1S 0.69704 -0.40243 0.56914 -0.21561 0.12448 24 2S 0.03794 -0.02190 0.03088 0.68985 -0.39828 25 2PX -0.00017 0.00009 -0.00007 -0.00605 0.00349 26 2PY 0.00009 -0.00006 0.00004 0.00349 -0.00203 27 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 3S -0.01465 0.00846 -0.01123 0.11839 -0.06835 29 3PX 0.00068 -0.00041 0.00025 -0.00521 0.00319 30 3PY -0.00041 0.00021 -0.00014 0.00319 -0.00152 31 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4S 0.01148 -0.00663 0.00779 -0.07473 0.04314 33 4PX -0.00271 0.00220 -0.00175 0.01748 -0.01421 34 4PY 0.00220 -0.00018 0.00101 -0.01421 0.00107 35 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4 Cl 1S -0.69704 -0.40243 0.56914 0.21561 0.12448 37 2S -0.03794 -0.02190 0.03088 -0.68985 -0.39828 38 2PX -0.00017 -0.00009 0.00007 -0.00605 -0.00349 39 2PY -0.00009 -0.00006 0.00004 -0.00349 -0.00203 40 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 3S 0.01465 0.00846 -0.01123 -0.11839 -0.06835 42 3PX 0.00068 0.00041 -0.00025 -0.00521 -0.00319 43 3PY 0.00041 0.00021 -0.00014 -0.00319 -0.00152 44 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4S -0.01148 -0.00663 0.00779 0.07473 0.04314 46 4PX -0.00271 -0.00220 0.00175 0.01748 0.01421 47 4PY -0.00220 -0.00018 0.00101 0.01421 0.00107 48 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (A1')--O (E')--O (E')--O (A1')--O (A2")--O EIGENVALUES -- -9.43039 -7.20240 -7.20240 -7.20210 -7.19431 1 1 B 1S -0.00105 0.00000 0.00000 0.00198 0.00000 2 2S -0.00858 0.00000 0.00000 0.00202 0.00000 3 2PX 0.00000 0.00224 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00224 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00163 6 3S 0.05405 0.00000 0.00000 -0.02411 0.00000 7 3PX 0.00000 -0.01439 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 -0.01439 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.01019 10 2 Cl 1S -0.17613 0.00000 -0.00306 -0.00207 0.00000 11 2S 0.56382 0.00000 0.01046 0.00692 0.00000 12 2PX 0.00000 0.00560 0.00000 0.00000 0.00000 13 2PY -0.00599 0.00000 0.79224 0.56047 0.00000 14 2PZ 0.00000 0.00000 0.00000 0.00000 0.56074 15 3S 0.09240 0.00000 -0.00667 -0.00214 0.00000 16 3PX 0.00000 0.00098 0.00000 0.00000 0.00000 17 3PY -0.00282 0.00000 0.07494 0.05160 0.00000 18 3PZ 0.00000 0.00000 0.00000 0.00000 0.05097 19 4S -0.05138 0.00000 0.01644 0.00753 0.00000 20 4PX 0.00000 0.00051 0.00000 0.00000 0.00000 21 4PY 0.01344 0.00000 -0.03225 -0.02023 0.00000 22 4PZ 0.00000 0.00000 0.00000 0.00000 -0.01781 23 3 Cl 1S -0.17613 -0.00265 0.00153 -0.00207 0.00000 24 2S 0.56382 0.00905 -0.00523 0.00692 0.00000 25 2PX -0.00519 0.59558 -0.34062 0.48539 0.00000 26 2PY 0.00300 -0.34062 0.20226 -0.28024 0.00000 27 2PZ 0.00000 0.00000 0.00000 0.00000 0.56074 28 3S 0.09240 -0.00578 0.00334 -0.00214 0.00000 29 3PX -0.00245 0.05645 -0.03203 0.04469 0.00000 30 3PY 0.00141 -0.03203 0.01947 -0.02580 0.00000 31 3PZ 0.00000 0.00000 0.00000 0.00000 0.05097 32 4S -0.05138 0.01424 -0.00822 0.00753 0.00000 33 4PX 0.01164 -0.02406 0.01419 -0.01752 0.00000 34 4PY -0.00672 0.01419 -0.00768 0.01011 0.00000 35 4PZ 0.00000 0.00000 0.00000 0.00000 -0.01781 36 4 Cl 1S -0.17613 0.00265 0.00153 -0.00207 0.00000 37 2S 0.56382 -0.00905 -0.00523 0.00692 0.00000 38 2PX 0.00519 0.59558 0.34062 -0.48539 0.00000 39 2PY 0.00300 0.34062 0.20226 -0.28024 0.00000 40 2PZ 0.00000 0.00000 0.00000 0.00000 0.56074 41 3S 0.09240 0.00578 0.00334 -0.00214 0.00000 42 3PX 0.00245 0.05645 0.03203 -0.04469 0.00000 43 3PY 0.00141 0.03203 0.01947 -0.02580 0.00000 44 3PZ 0.00000 0.00000 0.00000 0.00000 0.05097 45 4S -0.05138 -0.01424 -0.00822 0.00753 0.00000 46 4PX -0.01164 -0.02406 -0.01419 0.01752 0.00000 47 4PY -0.00672 -0.01419 -0.00768 0.01011 0.00000 48 4PZ 0.00000 0.00000 0.00000 0.00000 -0.01781 11 12 13 14 15 (E")--O (E")--O (A2')--O (E')--O (E')--O EIGENVALUES -- -7.19425 -7.19425 -7.19250 -7.19225 -7.19225 1 1 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.00180 4 2PY 0.00000 0.00000 0.00000 -0.00180 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.01499 8 3PY 0.00000 0.00000 0.00000 0.01499 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 Cl 1S 0.00000 0.00000 0.00000 0.00001 0.00000 11 2S 0.00000 0.00000 0.00000 0.00001 0.00000 12 2PX 0.00000 0.00000 0.56063 0.00000 0.79310 13 2PY 0.00000 0.00000 0.00000 -0.00579 0.00000 14 2PZ 0.00000 0.79308 0.00000 0.00000 0.00000 15 3S 0.00000 0.00000 0.00000 0.00073 0.00000 16 3PX 0.00000 0.00000 0.05154 0.00000 0.07153 17 3PY 0.00000 0.00000 0.00000 -0.00001 0.00000 18 3PZ 0.00000 0.07155 0.00000 0.00000 0.00000 19 4S 0.00000 0.00000 0.00000 -0.00781 0.00000 20 4PX 0.00000 0.00000 -0.01769 0.00000 -0.02422 21 4PY 0.00000 0.00000 0.00000 0.00327 0.00000 22 4PZ 0.00000 -0.02184 0.00000 0.00000 0.00000 23 3 Cl 1S 0.00000 0.00000 0.00000 -0.00001 0.00001 24 2S 0.00000 0.00000 0.00000 0.00000 0.00000 25 2PX 0.00000 0.00000 -0.28031 0.34593 0.19394 26 2PY 0.00000 0.00000 -0.48552 0.59338 0.34593 27 2PZ 0.68683 -0.39654 0.00000 0.00000 0.00000 28 3S 0.00000 0.00000 0.00000 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(A1')--O (A1')--O (E')--O (E')--O (A1')--O EIGENVALUES -- -6.91737 -0.89864 -0.86055 -0.86055 -0.53744 1 1 B 1S 0.98691 -0.09499 0.00000 0.00000 -0.16103 2 2S 0.10003 0.13193 0.00000 0.00000 0.22412 3 2PX 0.00000 0.00000 0.13192 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.13192 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.05769 0.10932 0.00000 0.00000 0.44190 7 3PX 0.00000 0.00000 -0.01143 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.01143 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 Cl 1S -0.00017 0.04347 0.00000 0.06689 -0.02195 11 2S 0.00085 -0.25089 0.00000 -0.38699 0.12966 12 2PX 0.00000 0.00000 -0.00539 0.00000 0.00000 13 2PY -0.00214 0.03464 0.00000 0.03608 0.11517 14 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 3S -0.00352 0.32203 0.00000 0.49126 -0.15843 16 3PX 0.00000 0.00000 0.01128 0.00000 0.00000 17 3PY 0.00119 -0.07276 0.00000 -0.07617 -0.24457 18 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 4S 0.01297 0.22610 0.00000 0.39732 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0.36303 0.00000 0.00000 0.00000 0.44271 21 4PY 0.00000 0.20670 0.00000 0.00000 0.00000 22 4PZ 0.00000 0.00000 0.34948 0.00000 0.00000 23 3 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 2S 0.00000 0.00000 0.00000 0.00001 0.00000 25 2PX 0.00000 0.00000 0.00000 0.00000 0.00001 26 2PY 0.00000 0.00000 0.00000 0.00002 0.00003 27 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 3S 0.00000 0.00000 0.00000 0.00002 -0.00008 29 3PX 0.00000 -0.00001 0.00000 0.00022 -0.00026 30 3PY -0.00002 -0.00005 0.00000 -0.00149 -0.00161 31 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4S -0.00085 -0.00042 0.00000 -0.00040 -0.00471 33 4PX -0.00054 -0.00081 0.00000 0.00102 -0.00154 34 4PY -0.00208 -0.00324 0.00000 -0.00840 -0.01046 35 4PZ 0.00000 0.00000 -0.00044 0.00000 0.00000 36 4 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 2S 0.00000 0.00000 0.00000 0.00001 0.00000 38 2PX 0.00000 0.00000 0.00000 0.00000 0.00001 39 2PY 0.00000 0.00000 0.00000 0.00002 0.00003 40 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 3S 0.00000 0.00000 0.00000 0.00002 -0.00008 42 3PX 0.00000 -0.00001 0.00000 0.00022 -0.00026 43 3PY -0.00002 -0.00005 0.00000 -0.00149 -0.00161 44 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4S -0.00085 -0.00042 0.00000 -0.00040 -0.00471 46 4PX -0.00054 -0.00081 0.00000 0.00102 -0.00154 47 4PY -0.00208 -0.00324 0.00000 -0.00840 -0.01046 48 4PZ 0.00000 0.00000 -0.00044 0.00000 0.00000 21 22 23 24 25 21 4PY 0.22747 22 4PZ 0.00000 0.44506 23 3 Cl 1S 0.00000 0.00000 2.14378 24 2S 0.00004 0.00000 -0.14849 2.39025 25 2PX 0.00001 0.00000 0.00000 0.00000 2.01816 26 2PY 0.00009 0.00000 0.00000 0.00000 0.00000 27 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 28 3S -0.00029 0.00000 -0.00213 -0.12437 0.00000 29 3PX -0.00033 0.00000 0.00000 0.00000 -0.03629 30 3PY -0.00447 0.00000 0.00000 0.00000 0.00000 31 3PZ 0.00000 -0.00044 0.00000 0.00000 0.00000 32 4S -0.00267 0.00000 0.00617 -0.18014 0.00000 33 4PX -0.00185 0.00000 0.00000 0.00000 -0.01796 34 4PY -0.01985 0.00000 0.00000 0.00000 0.00000 35 4PZ 0.00000 -0.00380 0.00000 0.00000 0.00000 36 4 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 2S 0.00004 0.00000 0.00000 0.00000 0.00000 38 2PX 0.00001 0.00000 0.00000 0.00000 0.00000 39 2PY 0.00009 0.00000 0.00000 0.00000 0.00000 40 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 41 3S -0.00029 0.00000 0.00000 0.00000 0.00000 42 3PX -0.00033 0.00000 0.00000 0.00000 0.00000 43 3PY -0.00447 0.00000 0.00000 0.00000 0.00000 44 3PZ 0.00000 -0.00044 0.00000 0.00000 0.00000 45 4S -0.00267 0.00000 0.00000 0.00001 0.00002 46 4PX -0.00185 0.00000 0.00000 0.00004 0.00014 47 4PY -0.01985 0.00000 0.00000 0.00000 0.00000 48 4PZ 0.00000 -0.00380 0.00000 0.00000 0.00000 26 27 28 29 30 26 2PY 2.04182 27 2PZ 0.00000 2.04235 28 3S 0.00000 0.00000 0.82154 29 3PX 0.00000 0.00000 0.00000 0.63850 30 3PY -0.05317 0.00000 0.00000 0.00000 0.74939 31 3PZ 0.00000 -0.05315 0.00000 0.00000 0.00000 32 4S 0.00000 0.00000 0.51518 0.00000 0.00000 33 4PX 0.00000 0.00000 0.00000 0.24578 0.00000 34 4PY -0.02136 0.00000 0.00000 0.00000 0.32395 35 4PZ 0.00000 -0.02221 0.00000 0.00000 0.00000 36 4 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 2S 0.00000 0.00000 0.00000 0.00000 0.00000 38 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 3S 0.00000 0.00000 0.00000 -0.00001 0.00000 42 3PX 0.00000 0.00000 -0.00001 -0.00009 0.00000 43 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4S 0.00000 0.00000 0.00002 -0.00128 0.00000 46 4PX 0.00000 0.00000 -0.00037 -0.00679 0.00000 47 4PY 0.00000 0.00000 0.00000 0.00000 0.00012 48 4PZ 0.00000 0.00001 0.00000 0.00000 0.00000 31 32 33 34 35 31 3PZ 0.74157 32 4S 0.00000 0.66927 33 4PX 0.00000 0.00000 0.28128 34 4PY 0.00000 0.00000 0.00000 0.38890 35 4PZ 0.34948 0.00000 0.00000 0.00000 0.44506 36 4 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 2S 0.00000 0.00001 0.00004 0.00000 0.00000 38 2PX 0.00000 0.00002 0.00014 0.00000 0.00000 39 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 41 3S 0.00000 0.00002 -0.00037 0.00000 0.00000 42 3PX 0.00000 -0.00128 -0.00679 0.00000 0.00000 43 3PY 0.00000 0.00000 0.00000 0.00012 0.00000 44 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00044 45 4S 0.00000 -0.00040 -0.00738 0.00000 0.00000 46 4PX 0.00000 -0.00738 -0.03517 0.00000 0.00000 47 4PY 0.00000 0.00000 0.00000 0.00146 0.00000 48 4PZ -0.00044 0.00000 0.00000 0.00000 -0.00380 36 37 38 39 40 36 4 Cl 1S 2.14378 37 2S -0.14849 2.39025 38 2PX 0.00000 0.00000 2.01816 39 2PY 0.00000 0.00000 0.00000 2.04182 40 2PZ 0.00000 0.00000 0.00000 0.00000 2.04235 41 3S -0.00213 -0.12437 0.00000 0.00000 0.00000 42 3PX 0.00000 0.00000 -0.03629 0.00000 0.00000 43 3PY 0.00000 0.00000 0.00000 -0.05317 0.00000 44 3PZ 0.00000 0.00000 0.00000 0.00000 -0.05315 45 4S 0.00617 -0.18014 0.00000 0.00000 0.00000 46 4PX 0.00000 0.00000 -0.01796 0.00000 0.00000 47 4PY 0.00000 0.00000 0.00000 -0.02136 0.00000 48 4PZ 0.00000 0.00000 0.00000 0.00000 -0.02221 41 42 43 44 45 41 3S 0.82154 42 3PX 0.00000 0.63850 43 3PY 0.00000 0.00000 0.74939 44 3PZ 0.00000 0.00000 0.00000 0.74157 45 4S 0.51518 0.00000 0.00000 0.00000 0.66927 46 4PX 0.00000 0.24578 0.00000 0.00000 0.00000 47 4PY 0.00000 0.00000 0.32395 0.00000 0.00000 48 4PZ 0.00000 0.00000 0.00000 0.34948 0.00000 46 47 48 46 4PX 0.28128 47 4PY 0.00000 0.38890 48 4PZ 0.00000 0.00000 0.44506 Gross orbital populations: 1 1 1 B 1S 1.98430 2 2S 0.42974 3 2PX 0.47049 4 2PY 0.47049 5 2PZ 0.21134 6 3S 0.59280 7 3PX 0.20830 8 3PY 0.20830 9 3PZ 0.27733 10 2 Cl 1S 1.99854 11 2S 1.95473 12 2PX 1.96833 13 2PY 1.95933 14 2PZ 1.96644 15 3S 1.18830 16 3PX 1.12914 17 3PY 0.88438 18 3PZ 1.05935 19 4S 0.83925 20 4PX 0.80132 21 4PY 0.48854 22 4PZ 0.81132 23 3 Cl 1S 1.99854 24 2S 1.95473 25 2PX 1.96158 26 2PY 1.96608 27 2PZ 1.96644 28 3S 1.18830 29 3PX 0.94557 30 3PY 1.06795 31 3PZ 1.05935 32 4S 0.83925 33 4PX 0.56673 34 4PY 0.72312 35 4PZ 0.81132 36 4 Cl 1S 1.99854 37 2S 1.95473 38 2PX 1.96158 39 2PY 1.96608 40 2PZ 1.96644 41 3S 1.18830 42 3PX 0.94557 43 3PY 1.06795 44 3PZ 1.05935 45 4S 0.83925 46 4PX 0.56673 47 4PY 0.72312 48 4PZ 0.81132 Condensed to atoms (all electrons): 1 2 3 4 1 B 4.090621 0.254161 0.254161 0.254161 2 Cl 0.254161 16.934459 -0.069827 -0.069827 3 Cl 0.254161 -0.069827 16.934459 -0.069827 4 Cl 0.254161 -0.069827 -0.069827 16.934459 Mulliken atomic charges: 1 1 B 0.146896 2 Cl -0.048965 3 Cl -0.048965 4 Cl -0.048965 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 B 0.146896 2 Cl -0.048965 3 Cl -0.048965 4 Cl -0.048965 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 735.0818 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= -46.1782 YY= -46.1782 ZZ= -43.4731 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9017 YY= -0.9017 ZZ= 1.8034 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.8239 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.8239 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -434.0700 YYYY= -434.0700 ZZZZ= -49.2762 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -144.6900 XXZZ= -82.5571 YYZZ= -82.5571 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.142782770609D+02 E-N=-3.752057720867D+03 KE= 1.394316552304D+03 Symmetry A1 KE= 8.011228566314D+02 Symmetry A2 KE= 4.532995489791D+01 Symmetry B1 KE= 4.583343893074D+02 Symmetry B2 KE= 8.952935146779D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (E')--O -100.86240 136.04054 2 (E')--O -100.86240 136.04054 3 (A1')--O -100.86210 136.04797 4 (E')--O -9.43153 22.14915 5 (E')--O -9.43153 22.14915 6 (A1')--O -9.43039 22.17594 7 (E')--O -7.20240 20.23421 8 (E')--O -7.20240 20.23421 9 (A1')--O -7.20210 20.24798 10 (A2")--O -7.19431 20.26105 11 (E")--O -7.19425 20.26404 12 (E")--O -7.19425 20.26404 13 (A2')--O -7.19250 20.25532 14 (E')--O -7.19225 20.26592 15 (E')--O -7.19225 20.26592 16 (A1')--O -6.91737 10.75952 17 (A1')--O -0.89864 2.75375 18 (E')--O -0.86055 3.11622 19 (E')--O -0.86055 3.11622 20 (A1')--O -0.53744 2.24023 21 (E')--O -0.46019 2.12422 22 (E')--O -0.46019 2.12422 23 (A2")--O -0.41275 1.83865 24 (E')--O -0.36389 2.40578 25 (E')--O -0.36389 2.40578 26 (E")--O -0.35883 2.40093 27 (E")--O -0.35883 2.40093 28 (A2')--O -0.33969 2.57583 29 (A2")--V -0.10438 1.54932 30 (A1')--V -0.04082 2.70776 31 (E')--V 0.06540 2.07426 32 (E')--V 0.06540 2.07426 33 (A2")--V 0.39438 1.76893 34 (E')--V 0.39508 2.10227 35 (E')--V 0.39508 2.10227 36 (A1')--V 0.46886 2.93598 37 (E')--V 0.52364 3.36959 38 (E')--V 0.52364 3.36959 39 (A1')--V 0.56955 3.09645 40 (E")--V 0.57433 3.49705 41 (E")--V 0.57433 3.49705 42 (E')--V 0.62018 2.83167 43 (E')--V 0.62018 2.83167 44 (A2")--V 0.62093 3.17573 45 (A2')--V 0.66259 3.51039 46 (E')--V 0.79213 3.56733 47 (E')--V 0.79213 3.56733 48 (A1')--V 0.79776 1.99127 Total kinetic energy from orbitals= 1.394316552304D+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 Analyzing the SCF density Job title: BCl3 molecular orbitals Storage needed: 7188 in NPA, 9389 in NBO ( 6291389 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 B 1 S Cor( 1S) 1.99983 -6.88285 2 B 1 S Val( 2S) 0.81657 -0.33767 3 B 1 S Ryd( 3S) 0.00239 0.60278 4 B 1 px Val( 2p) 0.63409 -0.17218 5 B 1 px Ryd( 3p) 0.01831 0.40589 6 B 1 py Val( 2p) 0.63409 -0.17218 7 B 1 py Ryd( 3p) 0.01831 0.40589 8 B 1 pz Val( 2p) 0.48962 -0.17748 9 B 1 pz Ryd( 3p) 0.00176 0.39863 10 Cl 2 S Cor( 1S) 2.00000 -100.56005 11 Cl 2 S Cor( 2S) 1.99963 -9.26663 12 Cl 2 S Val( 3S) 1.85425 -1.18704 13 Cl 2 S Ryd( 4S) 0.00258 0.69666 14 Cl 2 px Cor( 2p) 1.99995 -7.18645 15 Cl 2 px Val( 3p) 1.93650 -0.35546 16 Cl 2 px Ryd( 4p) 0.00029 0.61674 17 Cl 2 py Cor( 2p) 1.99984 -7.19536 18 Cl 2 py Val( 3p) 1.49865 -0.36194 19 Cl 2 py Ryd( 4p) 0.00044 0.55767 20 Cl 2 pz Cor( 2p) 1.99997 -7.18844 21 Cl 2 pz Val( 3p) 1.83596 -0.35661 22 Cl 2 pz Ryd( 4p) 0.00028 0.58678 23 Cl 3 S Cor( 1S) 2.00000 -100.56005 24 Cl 3 S Cor( 2S) 1.99963 -9.26663 25 Cl 3 S Val( 3S) 1.85425 -1.18704 26 Cl 3 S Ryd( 4S) 0.00258 0.69666 27 Cl 3 px Cor( 2p) 1.99987 -7.19313 28 Cl 3 px Val( 3p) 1.60811 -0.36032 29 Cl 3 px Ryd( 4p) 0.00041 0.57244 30 Cl 3 py Cor( 2p) 1.99993 -7.18868 31 Cl 3 py Val( 3p) 1.82704 -0.35708 32 Cl 3 py Ryd( 4p) 0.00033 0.60197 33 Cl 3 pz Cor( 2p) 1.99997 -7.18844 34 Cl 3 pz Val( 3p) 1.83596 -0.35661 35 Cl 3 pz Ryd( 4p) 0.00028 0.58678 36 Cl 4 S Cor( 1S) 2.00000 -100.56005 37 Cl 4 S Cor( 2S) 1.99963 -9.26663 38 Cl 4 S Val( 3S) 1.85425 -1.18704 39 Cl 4 S Ryd( 4S) 0.00258 0.69666 40 Cl 4 px Cor( 2p) 1.99987 -7.19313 41 Cl 4 px Val( 3p) 1.60811 -0.36032 42 Cl 4 px Ryd( 4p) 0.00041 0.57244 43 Cl 4 py Cor( 2p) 1.99993 -7.18868 44 Cl 4 py Val( 3p) 1.82704 -0.35708 45 Cl 4 py Ryd( 4p) 0.00033 0.60197 46 Cl 4 pz Cor( 2p) 1.99997 -7.18844 47 Cl 4 pz Val( 3p) 1.83596 -0.35661 48 Cl 4 pz Ryd( 4p) 0.00028 0.58678 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 0.38502 1.99983 2.57437 0.04078 4.61498 Cl 2 -0.12834 9.99938 7.12536 0.00360 17.12834 Cl 3 -0.12834 9.99938 7.12536 0.00360 17.12834 Cl 4 -0.12834 9.99938 7.12536 0.00360 17.12834 ======================================================================= * Total * 0.00000 31.99798 23.95045 0.05157 56.00000 Natural Population -------------------------------------------------------- Core 31.99798 ( 99.9937% of 32) Valence 23.95045 ( 99.7936% of 24) Natural Minimal Basis 55.94843 ( 99.9079% of 56) Natural Rydberg Basis 0.05157 ( 0.0921% of 56) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- B 1 [core]2S( 0.82)2p( 1.76)3p( 0.04) Cl 2 [core]3S( 1.85)3p( 5.27) Cl 3 [core]3S( 1.85)3p( 5.27) Cl 4 [core]3S( 1.85)3p( 5.27) 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 55.40893 0.59107 16 4 0 8 2 1 0.17 2(2) 1.90 55.40893 0.59107 16 4 0 8 2 1 0.17 3(1) 1.80 55.24520 0.75480 16 3 0 9 0 1 0.17 4(2) 1.80 55.24520 0.75480 16 3 0 9 0 1 0.17 5(1) 1.70 55.24520 0.75480 16 3 0 9 0 1 0.17 6(2) 1.70 55.24520 0.75480 16 3 0 9 0 1 0.17 7(1) 1.60 55.24520 0.75480 16 3 0 9 0 1 0.17 8(2) 1.60 55.24520 0.75480 16 3 0 9 0 1 0.17 9(1) 1.50 55.24520 0.75480 16 3 0 9 0 1 0.17 10(2) 1.50 55.24520 0.75480 16 3 0 9 0 1 0.17 11(1) 1.90 55.40893 0.59107 16 4 0 8 2 1 0.17 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 31.99797 ( 99.994% of 32) Valence Lewis 23.41097 ( 97.546% of 24) ================== ============================ Total Lewis 55.40893 ( 98.945% of 56) ----------------------------------------------------- Valence non-Lewis 0.54395 ( 0.971% of 56) Rydberg non-Lewis 0.04712 ( 0.084% of 56) ================== ============================ Total non-Lewis 0.59107 ( 1.055% of 56) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99241) BD ( 1) B 1 -Cl 2 ( 32.42%) 0.5694* B 1 s( 33.33%)p 2.00( 66.67%) -0.0001 -0.5773 0.0025 0.0000 0.0000 -0.8152 -0.0468 0.0000 0.0000 ( 67.58%) 0.8221*Cl 2 s( 21.23%)p 3.71( 78.77%) 0.0000 0.0000 -0.4598 0.0291 0.0000 0.0000 0.0000 0.0000 0.8874 0.0121 0.0000 0.0000 0.0000 2. (1.99973) BD ( 1) B 1 -Cl 3 ( 9.79%) 0.3129* B 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9983 -0.0584 ( 90.21%) 0.9498*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 -0.0024 3. (1.99241) BD ( 2) B 1 -Cl 3 ( 32.42%) 0.5694* B 1 s( 33.33%)p 2.00( 66.67%) 0.0001 0.5773 -0.0025 0.7059 0.0405 -0.4076 -0.0234 0.0000 0.0000 ( 67.58%) 0.8221*Cl 3 s( 21.23%)p 3.71( 78.77%) 0.0000 0.0000 0.4598 -0.0291 0.0000 -0.7686 -0.0105 0.0000 0.4437 0.0061 0.0000 0.0000 0.0000 4. (1.99241) BD ( 1) B 1 -Cl 4 ( 32.42%) 0.5694* B 1 s( 33.33%)p 2.00( 66.67%) 0.0001 0.5773 -0.0025 -0.7059 -0.0405 -0.4076 -0.0234 0.0000 0.0000 ( 67.58%) 0.8221*Cl 4 s( 21.23%)p 3.71( 78.77%) 0.0000 0.0000 0.4598 -0.0291 0.0000 0.7686 0.0105 0.0000 0.4437 0.0061 0.0000 0.0000 0.0000 5. (1.99983) CR ( 1) B 1 s(100.00%) 1.0000 -0.0001 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 7. (1.99962) CR ( 2)Cl 2 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 8. (1.99995) CR ( 3)Cl 2 s( 0.00%)p 1.00(100.00%) 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 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 -1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 10. (1.99997) 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 1.0000 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 12. (1.99962) CR ( 2)Cl 3 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0004 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0001 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 0.0002 0.0000 -1.0000 0.0001 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 14. (1.99993) CR ( 4)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0002 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 15. (1.99997) 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 1.0000 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 17. (1.99962) CR ( 2)Cl 4 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0004 0.0000 0.0000 -0.0002 0.0000 0.0000 -0.0001 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 0.0002 0.0000 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 19. (1.99993) CR ( 4)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0002 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 20. (1.99997) 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 1.0000 0.0000 0.0000 21. (1.98414) LP ( 1)Cl 2 s( 78.86%)p 0.27( 21.14%) 0.0000 -0.0005 0.8880 0.0088 0.0000 0.0000 0.0000 0.0003 0.4598 0.0038 0.0000 0.0000 0.0000 22. (1.93654) LP ( 2)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 -0.0002 1.0000 -0.0046 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.83599) LP ( 3)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 -0.0039 24. (1.98414) LP ( 1)Cl 3 s( 78.86%)p 0.27( 21.14%) 0.0000 -0.0005 0.8880 0.0088 0.0003 0.3982 0.0033 -0.0002 -0.2299 -0.0019 0.0000 0.0000 0.0000 25. (1.93654) LP ( 2)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 -0.0001 0.5000 -0.0023 -0.0002 0.8660 -0.0040 0.0000 0.0000 0.0000 26. (1.98414) LP ( 1)Cl 4 s( 78.86%)p 0.27( 21.14%) 0.0000 -0.0005 0.8880 0.0088 -0.0003 -0.3982 -0.0033 -0.0002 -0.2299 -0.0019 0.0000 0.0000 0.0000 27. (1.93654) LP ( 2)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0001 -0.5000 0.0023 -0.0002 0.8660 -0.0040 0.0000 0.0000 0.0000 28. (1.83599) LP ( 3)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 -0.0039 29. (0.01869) RY*( 1) B 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.0573 0.9984 0.0000 0.0000 0.0000 0.0000 30. (0.01869) RY*( 2) B 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0573 0.9984 0.0000 0.0000 31. (0.00241) RY*( 3) B 1 s(100.00%) 0.0000 0.0043 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. (0.00008) RY*( 4) B 1 s( 0.00%)p 1.00(100.00%) 33. (0.00185) RY*( 1)Cl 2 s( 88.11%)p 0.13( 11.89%) 0.0000 0.0000 0.0060 0.9386 0.0000 0.0000 0.0000 0.0000 -0.0324 0.3433 0.0000 0.0000 0.0000 34. (0.00025) RY*( 2)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0046 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35. (0.00025) RY*( 3)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 0.0039 1.0000 36. (0.00006) RY*( 4)Cl 2 s( 11.80%)p 7.47( 88.20%) 37. (0.00185) RY*( 1)Cl 3 s( 88.11%)p 0.13( 11.89%) 0.0000 0.0000 0.0060 0.9386 0.0000 -0.0280 0.2973 0.0000 0.0162 -0.1717 0.0000 0.0000 0.0000 38. (0.00025) RY*( 2)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0023 0.5000 0.0000 0.0040 0.8660 0.0000 0.0000 0.0000 39. (0.00025) RY*( 3)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 0.0024 1.0000 40. (0.00006) RY*( 4)Cl 3 s( 11.80%)p 7.47( 88.20%) 41. (0.00185) RY*( 1)Cl 4 s( 88.11%)p 0.13( 11.89%) 0.0000 0.0000 0.0060 0.9386 0.0000 0.0280 -0.2973 0.0000 0.0162 -0.1717 0.0000 0.0000 0.0000 42. (0.00025) RY*( 2)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0023 -0.5000 0.0000 0.0040 0.8660 0.0000 0.0000 0.0000 43. (0.00025) RY*( 3)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 0.0039 1.0000 44. (0.00006) RY*( 4)Cl 4 s( 11.80%)p 7.47( 88.20%) 45. (0.07213) BD*( 1) B 1 -Cl 2 ( 67.58%) 0.8221* B 1 s( 33.33%)p 2.00( 66.67%) -0.0001 -0.5773 0.0025 0.0000 0.0000 -0.8152 -0.0468 0.0000 0.0000 ( 32.42%) -0.5694*Cl 2 s( 21.23%)p 3.71( 78.77%) 0.0000 0.0000 -0.4598 0.0291 0.0000 0.0000 0.0000 0.0000 0.8874 0.0121 0.0000 0.0000 0.0000 46. (0.32755) BD*( 1) B 1 -Cl 3 ( 90.21%) 0.9498* B 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9983 -0.0584 ( 9.79%) -0.3129*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 -0.0024 47. (0.07213) BD*( 2) B 1 -Cl 3 ( 67.58%) 0.8221* B 1 s( 33.33%)p 2.00( 66.67%) 0.0001 0.5773 -0.0025 0.7059 0.0405 -0.4076 -0.0234 0.0000 0.0000 ( 32.42%) -0.5694*Cl 3 s( 21.23%)p 3.71( 78.77%) 0.0000 0.0000 0.4598 -0.0291 0.0000 -0.7686 -0.0105 0.0000 0.4437 0.0061 0.0000 0.0000 0.0000 48. (0.07213) BD*( 1) B 1 -Cl 4 ( 67.58%) 0.8221* B 1 s( 33.33%)p 2.00( 66.67%) 0.0001 0.5773 -0.0025 -0.7059 -0.0405 -0.4076 -0.0234 0.0000 0.0000 ( 32.42%) -0.5694*Cl 4 s( 21.23%)p 3.71( 78.77%) 0.0000 0.0000 0.4598 -0.0291 0.0000 0.7686 0.0105 0.0000 0.4437 0.0061 0.0000 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 ======================================================================================== 2. BD ( 1) B 1 -Cl 3 90.0 330.0 0.0 0.0 90.0 0.0 0.0 90.0 22. LP ( 2)Cl 2 -- -- 90.0 0.0 -- -- -- -- 23. LP ( 3)Cl 2 -- -- 0.0 0.0 -- -- -- -- 25. LP ( 2)Cl 3 -- -- 90.0 60.0 -- -- -- -- 27. LP ( 2)Cl 4 -- -- 90.0 120.0 -- -- -- -- 28. LP ( 3)Cl 4 -- -- 0.0 0.0 -- -- -- -- 46. BD*( 1) B 1 -Cl 3 90.0 330.0 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 1.90 1.19 0.043 3. BD ( 2) B 1 -Cl 3 / 29. RY*( 1) B 1 1.43 1.19 0.037 4. BD ( 1) B 1 -Cl 4 / 29. RY*( 1) B 1 1.43 1.19 0.037 6. CR ( 1)Cl 2 / 30. RY*( 2) B 1 0.68 100.96 0.235 7. CR ( 2)Cl 2 / 30. RY*( 2) B 1 6.60 9.67 0.227 7. CR ( 2)Cl 2 / 31. RY*( 3) B 1 0.77 9.87 0.078 11. CR ( 1)Cl 3 / 29. RY*( 1) B 1 0.51 100.96 0.203 12. CR ( 2)Cl 3 / 29. RY*( 1) B 1 4.95 9.67 0.196 12. CR ( 2)Cl 3 / 30. RY*( 2) B 1 1.65 9.67 0.113 12. CR ( 2)Cl 3 / 31. RY*( 3) B 1 0.77 9.87 0.078 16. CR ( 1)Cl 4 / 29. RY*( 1) B 1 0.51 100.96 0.203 17. CR ( 2)Cl 4 / 29. RY*( 1) B 1 4.95 9.67 0.196 17. CR ( 2)Cl 4 / 30. RY*( 2) B 1 1.65 9.67 0.113 17. CR ( 2)Cl 4 / 31. RY*( 3) B 1 0.77 9.87 0.078 21. LP ( 1)Cl 2 / 30. RY*( 2) B 1 12.41 1.44 0.119 21. LP ( 1)Cl 2 / 31. RY*( 3) B 1 1.29 1.64 0.041 21. LP ( 1)Cl 2 / 47. BD*( 2) B 1 -Cl 3 0.71 1.08 0.025 21. LP ( 1)Cl 2 / 48. BD*( 1) B 1 -Cl 4 0.71 1.08 0.025 22. LP ( 2)Cl 2 / 29. RY*( 1) B 1 0.96 0.76 0.024 22. LP ( 2)Cl 2 / 47. BD*( 2) B 1 -Cl 3 9.08 0.40 0.054 22. LP ( 2)Cl 2 / 48. BD*( 1) B 1 -Cl 4 9.08 0.40 0.054 23. LP ( 3)Cl 2 / 46. BD*( 1) B 1 -Cl 3 32.92 0.21 0.077 24. LP ( 1)Cl 3 / 29. RY*( 1) B 1 9.31 1.44 0.103 24. LP ( 1)Cl 3 / 30. RY*( 2) B 1 3.10 1.44 0.060 24. LP ( 1)Cl 3 / 31. RY*( 3) B 1 1.29 1.64 0.041 24. LP ( 1)Cl 3 / 45. BD*( 1) B 1 -Cl 2 0.71 1.08 0.025 24. LP ( 1)Cl 3 / 48. BD*( 1) B 1 -Cl 4 0.71 1.08 0.025 25. LP ( 2)Cl 3 / 30. RY*( 2) B 1 0.72 0.76 0.021 25. LP ( 2)Cl 3 / 45. BD*( 1) B 1 -Cl 2 9.08 0.40 0.054 25. LP ( 2)Cl 3 / 48. BD*( 1) B 1 -Cl 4 9.08 0.40 0.054 26. LP ( 1)Cl 4 / 29. RY*( 1) B 1 9.31 1.44 0.103 26. LP ( 1)Cl 4 / 30. RY*( 2) B 1 3.10 1.44 0.060 26. LP ( 1)Cl 4 / 31. RY*( 3) B 1 1.29 1.64 0.041 26. LP ( 1)Cl 4 / 45. BD*( 1) B 1 -Cl 2 0.71 1.08 0.025 26. LP ( 1)Cl 4 / 47. BD*( 2) B 1 -Cl 3 0.71 1.08 0.025 27. LP ( 2)Cl 4 / 30. RY*( 2) B 1 0.72 0.76 0.021 27. LP ( 2)Cl 4 / 45. BD*( 1) B 1 -Cl 2 9.08 0.40 0.054 27. LP ( 2)Cl 4 / 47. BD*( 2) B 1 -Cl 3 9.08 0.40 0.054 28. LP ( 3)Cl 4 / 46. BD*( 1) B 1 -Cl 3 32.92 0.21 0.077 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (BCl3) 1. BD ( 1) B 1 -Cl 2 1.99241 -0.78300 30(g) 2. BD ( 1) B 1 -Cl 3 1.99973 -0.38594 46(g) 3. BD ( 2) B 1 -Cl 3 1.99241 -0.78300 29(g) 4. BD ( 1) B 1 -Cl 4 1.99241 -0.78300 29(g) 5. CR ( 1) B 1 1.99983 -6.88279 6. CR ( 1)Cl 2 2.00000 -100.56017 30(v) 7. CR ( 2)Cl 2 1.99962 -9.26824 30(v),31(v) 8. CR ( 3)Cl 2 1.99995 -7.18654 9. CR ( 4)Cl 2 1.99984 -7.19530 10. CR ( 5)Cl 2 1.99997 -7.18844 11. CR ( 1)Cl 3 2.00000 -100.56017 29(v) 12. CR ( 2)Cl 3 1.99962 -9.26824 29(v),30(v),31(v) 13. CR ( 3)Cl 3 1.99987 -7.19311 14. CR ( 4)Cl 3 1.99993 -7.18873 15. CR ( 5)Cl 3 1.99997 -7.18844 16. CR ( 1)Cl 4 2.00000 -100.56017 29(v) 17. CR ( 2)Cl 4 1.99962 -9.26824 29(v),30(v),31(v) 18. CR ( 3)Cl 4 1.99987 -7.19311 19. CR ( 4)Cl 4 1.99993 -7.18873 20. CR ( 5)Cl 4 1.99997 -7.18844 21. LP ( 1)Cl 2 1.98414 -1.03422 30(v),31(v),47(v),48(v) 22. LP ( 2)Cl 2 1.93654 -0.35541 47(v),48(v),29(v) 23. LP ( 3)Cl 2 1.83599 -0.35668 46(v) 24. LP ( 1)Cl 3 1.98414 -1.03422 29(v),30(v),31(v),45(v) 48(v) 25. LP ( 2)Cl 3 1.93654 -0.35541 45(v),48(v),30(v) 26. LP ( 1)Cl 4 1.98414 -1.03422 29(v),30(v),31(v),45(v) 47(v) 27. LP ( 2)Cl 4 1.93654 -0.35541 45(v),47(v),30(v) 28. LP ( 3)Cl 4 1.83599 -0.35668 46(v) 29. RY*( 1) B 1 0.01869 0.40374 30. RY*( 2) B 1 0.01869 0.40374 31. RY*( 3) B 1 0.00241 0.60327 32. RY*( 4) B 1 0.00008 0.39886 33. RY*( 1)Cl 2 0.00185 0.70726 34. RY*( 2)Cl 2 0.00025 0.61677 35. RY*( 3)Cl 2 0.00025 0.58685 36. RY*( 4)Cl 2 0.00006 0.54322 37. RY*( 1)Cl 3 0.00185 0.70726 38. RY*( 2)Cl 3 0.00025 0.61677 39. RY*( 3)Cl 3 0.00025 0.58683 40. RY*( 4)Cl 3 0.00006 0.54322 41. RY*( 1)Cl 4 0.00185 0.70726 42. RY*( 2)Cl 4 0.00025 0.61677 43. RY*( 3)Cl 4 0.00025 0.58685 44. RY*( 4)Cl 4 0.00006 0.54322 45. BD*( 1) B 1 -Cl 2 0.07213 0.04768 46. BD*( 1) B 1 -Cl 3 0.32755 -0.14843 47. BD*( 2) B 1 -Cl 3 0.07213 0.04768 48. BD*( 1) B 1 -Cl 4 0.07213 0.04768 ------------------------------- Total Lewis 55.40893 ( 98.9445%) Valence non-Lewis 0.54395 ( 0.9713%) Rydberg non-Lewis 0.04712 ( 0.0841%) ------------------------------- Total unit 1 56.00000 (100.0000%) Charge unit 1 0.00000 1|1|UNPC-UNK|SP|RB3LYP|3-21G|B1Cl3|PCUSER|08-Mar-2010|0||# b3lyp/3-21g pop=(nbo,full) geom=connectivity||BCl3 molecular orbitals||0,1|B|Cl,1 ,1.865922|Cl,1,1.86592213,2,119.99999775|Cl,1,1.86592213,2,119.9999977 5,3,180.,0||Version=IA32W-G03RevE.01|State=1-A1'|HF=-1398.7948518|RMSD =9.465e-006|Thermal=0.|Dipole=0.,0.,0.|PG=D03H [O(B1),3C2(Cl1)]||@ THOSE WHO TRY TO PASS CHEMISTRY OFF AS A NEW SCIENCE SHOW HOW LITTLE KNOWLEDGE THEY HAVE OF THE CHARACTER AND LITERATURE OF THE ANCIENTS. -- NICOLAS LEFEVRE "COURS DE CHYMIE" J.-N.LELOUP, PARIS, 1751 Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Mon Mar 08 12:49:47 2010.