Entering Link 1 = C:\G03W\l1.exe PID= 1392. 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 09-Mar-2011 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\bw08\Desktop\brian wilson_BCl3_freq.chk --------------------------------------------------- # freq b3lyp/3-21g geom=connectivity pop=(full,nbo) --------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 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=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; -------------- BCl3 frequency -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0. 0. 0. Cl 0. 1.77503 0. Cl 1.53722 -0.88751 0. Cl -1.53722 -0.88751 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 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 1.775028 0.000000 3 17 0 1.537220 -0.887514 0.000000 4 17 0 -1.537220 -0.887514 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 Cl 1.775028 0.000000 3 Cl 1.775029 3.074439 0.000000 4 Cl 1.775029 3.074439 3.074440 0.000000 Stoichiometry BCl3 Framework group C3H[O(B),SGH(Cl3)] Deg. of freedom 1 Full point group C3H Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 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 1.775028 0.000000 3 17 0 1.537219 -0.887514 0.000000 4 17 0 -1.537219 -0.887514 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0579765 3.0579765 1.5289882 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 11 symmetry adapted basis functions of A" 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 225.2508419533 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= 37 11 NBsUse= 48 1.00D-06 NBFU= 37 11 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') (A') (E') (E') (A') (E') (E') (A') (A') (A") (E") (E") (E') (E') (A') (A') (E') (E') (A') (E') (E') (A") (E') (E') (E") (E") (A') Virtual (A") (A') (E') (E') (E') (E') (A") (A') (E') (E') (A') (E") (E") (E') (E') (A") (A') (A') (E') (E') The electronic state of the initial guess is 1-A'. 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. Keep R1 integrals in memory in canonical form, NReq= 2412583. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1398.80444943 A.U. after 11 cycles Convg = 0.1050D-08 -V/T = 2.0029 S**2 = 0.0000 Range of M.O.s used for correlation: 1 48 NBasis= 48 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 48 NOA= 28 NOB= 28 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 1492484. There are 9 degrees of freedom in the 1st order CPHF. 9 vectors were produced by pass 0. AX will form 9 AO Fock derivatives at one time. 9 vectors were produced by pass 1. 9 vectors were produced by pass 2. 9 vectors were produced by pass 3. 9 vectors were produced by pass 4. 7 vectors were produced by pass 5. 3 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 9.26D-16 Conv= 1.00D-12. Inverted reduced A of dimension 56 with in-core refinement. Isotropic polarizability for W= 0.000000 35.77 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (E') (E') (A') (E') (E') (A') (E') (E') (A') (A") (E") (E") (A') (E') (E') (A') (A') (E') (E') (A') (E') (E') (A") (E') (E') (E") (E") (A') Virtual (A") (A') (E') (E') (E') (E') (A") (A') (E') (E') (A') (E") (E") (E') (E') (A") (A') (A') (E') (E') The electronic state is 1-A'. Alpha occ. eigenvalues -- -100.85758-100.85758-100.85718 -9.42907 -9.42907 Alpha occ. eigenvalues -- -9.42762 -7.19899 -7.19899 -7.19877 -7.19160 Alpha occ. eigenvalues -- -7.19156 -7.19156 -7.18957 -7.18933 -7.18933 Alpha occ. eigenvalues -- -6.89309 -0.91874 -0.86917 -0.86917 -0.53842 Alpha occ. eigenvalues -- -0.47072 -0.47072 -0.42669 -0.36530 -0.36530 Alpha occ. eigenvalues -- -0.35944 -0.35944 -0.33521 Alpha virt. eigenvalues -- -0.08543 0.01121 0.10610 0.10610 0.39490 Alpha virt. eigenvalues -- 0.39490 0.39741 0.46699 0.53154 0.53154 Alpha virt. eigenvalues -- 0.55533 0.57934 0.57934 0.60740 0.60740 Alpha virt. eigenvalues -- 0.62091 0.66901 0.78058 0.82412 0.82412 Molecular Orbital Coefficients 1 2 3 4 5 (E')--O (E')--O (A')--O (E')--O (E')--O EIGENVALUES -- -100.85758-100.85758-100.85718 -9.42907 -9.42907 1 1 B 1S 0.00000 0.00000 0.00003 0.00000 0.00000 2 2S 0.00000 0.00000 0.00144 0.00000 0.00000 3 2PX 0.00037 -0.00034 0.00000 0.00016 0.00321 4 2PY -0.00034 -0.00037 0.00000 -0.00321 0.00016 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 -0.00965 0.00000 0.00000 7 3PX -0.00610 0.00574 0.00000 -0.00272 -0.05360 8 3PY 0.00574 0.00610 0.00000 0.05360 -0.00272 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 Cl 1S -0.55150 -0.58622 0.56914 -0.24859 0.01260 11 2S -0.03005 -0.03194 0.03089 0.79523 -0.04029 12 2PX -0.00001 0.00000 0.00000 0.00000 0.00000 13 2PY 0.00017 0.00018 -0.00009 -0.00844 0.00043 14 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 3S 0.01197 0.01272 -0.01128 0.14000 -0.00709 16 3PX -0.00001 0.00001 0.00000 -0.00001 -0.00018 17 3PY -0.00071 -0.00075 0.00027 -0.00781 0.00040 18 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 4S -0.01043 -0.01109 0.00829 -0.09854 0.00499 20 4PX 0.00100 -0.00094 0.00000 0.00045 0.00889 21 4PY 0.00329 0.00349 -0.00221 0.03082 -0.00156 22 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 3 Cl 1S 0.78343 -0.18450 0.56914 0.13520 0.20899 24 2S 0.04268 -0.01005 0.03089 -0.43251 -0.66854 25 2PX -0.00020 0.00005 -0.00008 0.00398 0.00615 26 2PY 0.00012 -0.00002 0.00004 -0.00229 -0.00355 27 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 3S -0.01700 0.00400 -0.01128 -0.07615 -0.11770 29 3PX 0.00087 -0.00020 0.00023 0.00376 0.00564 30 3PY -0.00050 0.00013 -0.00014 -0.00199 -0.00337 31 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4S 0.01482 -0.00349 0.00829 0.05360 0.08284 33 4PX -0.00420 0.00029 -0.00192 -0.01825 -0.02002 34 4PY 0.00206 -0.00170 0.00111 0.00191 0.01714 35 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4 Cl 1S -0.23193 0.77072 0.56914 0.11339 -0.22158 37 2S -0.01264 0.04199 0.03089 -0.36272 0.70883 38 2PX -0.00006 0.00020 0.00007 -0.00334 0.00652 39 2PY -0.00003 0.00012 0.00004 -0.00192 0.00377 40 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 3S 0.00503 -0.01672 -0.01128 -0.06386 0.12479 42 3PX 0.00025 -0.00085 -0.00023 -0.00317 0.00599 43 3PY 0.00016 -0.00049 -0.00014 -0.00164 0.00355 44 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4S -0.00439 0.01458 0.00829 0.04495 -0.08784 46 4PX -0.00054 0.00417 0.00192 0.01613 -0.02176 47 4PY -0.00183 0.00196 0.00111 0.00017 -0.01725 48 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (A')--O (E')--O (E')--O (A')--O (A")--O EIGENVALUES -- -9.42762 -7.19899 -7.19899 -7.19877 -7.19160 1 1 B 1S -0.00079 0.00000 0.00000 0.00148 0.00000 2 2S -0.00946 0.00000 0.00000 0.00315 0.00000 3 2PX 0.00000 0.00261 0.00279 0.00000 0.00000 4 2PY 0.00000 0.00279 -0.00261 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00200 6 3S 0.06341 0.00000 0.00000 -0.02606 0.00000 7 3PX 0.00000 -0.01115 -0.01191 0.00000 0.00000 8 3PY 0.00000 -0.01191 0.01115 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.01137 10 2 Cl 1S -0.17612 -0.00237 0.00222 -0.00220 0.00000 11 2S 0.56375 0.00811 -0.00759 0.00736 0.00000 12 2PX 0.00000 0.00152 0.00163 0.00000 0.00000 13 2PY -0.00632 0.57819 -0.54151 0.56039 0.00000 14 2PZ 0.00000 0.00000 0.00000 0.00000 0.56070 15 3S 0.09284 -0.00537 0.00503 -0.00202 0.00000 16 3PX 0.00000 0.00042 0.00044 0.00000 0.00000 17 3PY -0.00285 0.05489 -0.05141 0.05177 0.00000 18 3PZ 0.00000 0.00000 0.00000 0.00000 0.05107 19 4S -0.05485 0.01387 -0.01299 0.00787 0.00000 20 4PX 0.00000 0.00046 0.00049 0.00000 0.00000 21 4PY 0.01484 -0.02413 0.02260 -0.02015 0.00000 22 4PZ 0.00000 0.00000 0.00000 0.00000 -0.01823 23 3 Cl 1S -0.17612 -0.00074 -0.00316 -0.00220 0.00000 24 2S 0.56375 0.00252 0.01082 0.00736 0.00000 25 2PX -0.00548 0.15685 0.66787 0.48532 0.00000 26 2PY 0.00316 -0.08805 -0.38617 -0.28019 0.00000 27 2PZ 0.00000 0.00000 0.00000 0.00000 0.56070 28 3S 0.09284 -0.00167 -0.00717 -0.00202 0.00000 29 3PX -0.00247 0.01508 0.06336 0.04483 0.00000 30 3PY 0.00143 -0.00802 -0.03674 -0.02588 0.00000 31 3PZ 0.00000 0.00000 0.00000 0.00000 0.05107 32 4S -0.05485 0.00431 0.01851 0.00787 0.00000 33 4PX 0.01285 -0.00617 -0.02796 -0.01745 0.00000 34 4PY -0.00742 0.00432 0.01597 0.01007 0.00000 35 4PZ 0.00000 0.00000 0.00000 0.00000 -0.01823 36 4 Cl 1S -0.17612 0.00311 0.00094 -0.00220 0.00000 37 2S 0.56375 -0.01063 -0.00322 0.00736 0.00000 38 2PX 0.00548 0.65617 0.20023 -0.48531 0.00000 39 2PY 0.00316 0.37959 0.11314 -0.28020 0.00000 40 2PZ 0.00000 0.00000 0.00000 0.00000 0.56070 41 3S 0.09284 0.00704 0.00214 -0.00202 0.00000 42 3PX 0.00247 0.06224 0.01920 -0.04483 0.00000 43 3PY 0.00143 0.03614 0.01041 -0.02589 0.00000 44 3PZ 0.00000 0.00000 0.00000 0.00000 0.05107 45 4S -0.05485 -0.01818 -0.00552 0.00787 0.00000 46 4PX -0.01285 -0.02750 -0.00799 0.01745 0.00000 47 4PY -0.00742 -0.01565 -0.00536 0.01007 0.00000 48 4PZ 0.00000 0.00000 0.00000 0.00000 -0.01823 11 12 13 14 15 (E")--O (E")--O (A')--O (E')--O (E')--O EIGENVALUES -- -7.19156 -7.19156 -7.18957 -7.18933 -7.18933 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 -0.00189 4 2PY 0.00000 0.00000 0.00000 -0.00189 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 0.00003 0.01537 8 3PY 0.00000 0.00000 0.00000 0.01537 -0.00003 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 2S 0.00000 0.00000 0.00000 0.00005 0.00000 12 2PX 0.00000 0.00000 0.56058 0.00144 0.79307 13 2PY 0.00000 0.00000 0.00000 -0.00235 0.00001 14 2PZ -0.03035 0.79244 0.00000 0.00000 0.00000 15 3S 0.00000 0.00000 0.00000 0.00024 0.00000 16 3PX 0.00000 0.00000 0.05174 0.00013 0.07167 17 3PY 0.00000 0.00000 0.00000 0.00026 0.00000 18 3PZ -0.00275 0.07174 0.00000 0.00000 0.00000 19 4S 0.00000 0.00000 0.00000 -0.00760 0.00001 20 4PX 0.00000 0.00000 -0.01829 -0.00004 -0.02445 21 4PY 0.00000 0.00000 0.00000 0.00268 0.00000 22 4PZ 0.00085 -0.02214 0.00000 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 -0.00003 0.00005 25 2PX 0.00000 0.00000 -0.28029 0.34478 0.19587 26 2PY 0.00000 0.00000 -0.48548 0.59484 0.34335 27 2PZ 0.70145 -0.36993 0.00000 0.00000 0.00000 28 3S 0.00000 0.00000 0.00000 -0.00012 0.00021 29 3PX 0.00000 0.00000 -0.02587 0.03095 0.01806 30 3PY 0.00000 0.00000 -0.04481 0.05387 0.03082 31 3PZ 0.06350 -0.03349 0.00000 0.00000 0.00000 32 4S 0.00000 0.00000 0.00000 0.00379 -0.00659 33 4PX 0.00000 0.00000 0.00914 -0.01176 -0.00408 34 4PY 0.00000 0.00000 0.01584 -0.01769 -0.01172 35 4PZ -0.01960 0.01034 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 -0.00003 -0.00005 38 2PX 0.00000 0.00000 -0.28030 -0.34407 0.19713 39 2PY 0.00000 0.00000 0.48548 0.59358 -0.34551 40 2PZ -0.67109 -0.42250 0.00000 0.00000 0.00000 41 3S 0.00000 0.00000 0.00000 -0.00012 -0.00021 42 3PX 0.00000 0.00000 -0.02587 -0.03089 0.01817 43 3PY 0.00000 0.00000 0.04481 0.05376 -0.03102 44 3PZ -0.06075 -0.03825 0.00000 0.00000 0.00000 45 4S 0.00000 0.00000 0.00000 0.00381 0.00657 46 4PX 0.00000 0.00000 0.00914 0.01174 -0.00412 47 4PY 0.00000 0.00000 -0.01584 -0.01765 0.01178 48 4PZ 0.01875 0.01181 0.00000 0.00000 0.00000 16 17 18 19 20 (A')--O (A')--O (E')--O (E')--O (A')--O EIGENVALUES -- -6.89309 -0.91874 -0.86917 -0.86917 -0.53842 1 1 B 1S 0.98661 -0.10758 0.00000 0.00000 -0.15456 2 2S 0.10049 0.15082 0.00000 0.00000 0.22203 3 2PX 0.00000 0.00000 0.15523 0.01493 0.00000 4 2PY 0.00000 0.00000 -0.01493 0.15523 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.05977 0.10794 0.00000 0.00000 0.42050 7 3PX 0.00000 0.00000 -0.01736 -0.00168 0.00000 8 3PY 0.00000 0.00000 0.00168 -0.01736 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 Cl 1S -0.00021 0.04253 -0.00636 0.06610 -0.02316 11 2S 0.00112 -0.24513 0.03676 -0.38207 0.13686 12 2PX 0.00000 0.00000 -0.00748 -0.00072 0.00000 13 2PY -0.00214 0.03991 -0.00397 0.04132 0.11976 14 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 3S -0.00411 0.31557 -0.04667 0.48517 -0.16354 16 3PX 0.00000 0.00000 0.01535 0.00147 0.00000 17 3PY 0.00211 -0.08353 0.00833 -0.08662 -0.25425 18 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 4S 0.01417 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0.00000 0.00000 0.00000 0.00000 0.00000 30 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001 31 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4S 0.00003 0.00002 0.00002 0.00000 -0.00001 33 4PX 0.00005 0.00002 0.00003 0.00000 -0.00019 34 4PY 0.00005 0.00007 0.00011 0.00000 -0.00051 35 4PZ 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00000 42 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001 44 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4S 0.00003 0.00002 0.00002 0.00000 -0.00001 46 4PX 0.00005 0.00002 0.00003 0.00000 -0.00019 47 4PY 0.00005 0.00007 0.00011 0.00000 -0.00051 48 4PZ 0.00000 0.00000 0.00000 0.00001 0.00000 16 17 18 19 20 16 3PX 0.80981 17 3PY 0.00000 0.60601 18 3PZ 0.00000 0.00000 0.73857 19 4S 0.00000 0.00000 0.00000 0.73572 20 4PX 0.35859 0.00000 0.00000 0.00000 0.43118 21 4PY 0.00000 0.20403 0.00000 0.00000 0.00000 22 4PZ 0.00000 0.00000 0.34456 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 0.00003 0.00000 25 2PX 0.00000 0.00000 0.00000 0.00000 0.00001 26 2PY 0.00000 0.00000 0.00000 0.00005 0.00006 27 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 3S 0.00000 -0.00001 0.00000 -0.00001 -0.00016 29 3PX -0.00001 -0.00003 0.00000 0.00042 -0.00035 30 3PY -0.00006 -0.00011 0.00000 -0.00278 -0.00269 31 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 32 4S -0.00160 -0.00076 0.00000 -0.00135 -0.00716 33 4PX -0.00076 -0.00091 0.00000 0.00133 -0.00155 34 4PY -0.00344 -0.00471 0.00000 -0.01299 -0.01483 35 4PZ 0.00000 0.00000 -0.00079 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 0.00003 0.00000 38 2PX 0.00000 0.00000 0.00000 0.00000 0.00001 39 2PY 0.00000 0.00000 0.00000 0.00005 0.00006 40 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 3S 0.00000 -0.00001 0.00000 -0.00001 -0.00016 42 3PX -0.00001 -0.00003 0.00000 0.00042 -0.00035 43 3PY -0.00006 -0.00011 0.00000 -0.00278 -0.00269 44 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 45 4S -0.00160 -0.00076 0.00000 -0.00135 -0.00716 46 4PX -0.00076 -0.00091 0.00000 0.00133 -0.00155 47 4PY -0.00344 -0.00471 0.00000 -0.01299 -0.01483 48 4PZ 0.00000 0.00000 -0.00079 0.00000 0.00000 21 22 23 24 25 21 4PY 0.22111 22 4PZ 0.00000 0.43612 23 3 Cl 1S 0.00000 0.00000 2.14364 24 2S 0.00009 0.00000 -0.14831 2.38694 25 2PX 0.00001 0.00000 0.00000 0.00000 2.02199 26 2PY 0.00015 0.00000 0.00000 0.00000 0.00000 27 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 28 3S -0.00054 0.00000 -0.00235 -0.11943 0.00000 29 3PX -0.00016 0.00000 0.00000 0.00000 -0.03893 30 3PY -0.00663 0.00000 0.00000 0.00000 0.00000 31 3PZ 0.00000 -0.00079 0.00000 0.00000 0.00000 32 4S -0.00450 0.00000 0.00660 -0.18861 0.00000 33 4PX -0.00140 0.00000 0.00000 0.00000 -0.01789 34 4PY -0.02462 0.00000 0.00000 0.00000 0.00000 35 4PZ 0.00000 -0.00584 0.00000 0.00000 0.00000 36 4 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 2S 0.00009 0.00000 0.00000 0.00000 0.00000 38 2PX 0.00001 0.00000 0.00000 0.00000 0.00000 39 2PY 0.00015 0.00000 0.00000 0.00000 0.00000 40 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 41 3S -0.00054 0.00000 0.00000 0.00000 0.00000 42 3PX -0.00016 0.00000 0.00000 0.00000 0.00000 43 3PY -0.00663 0.00000 0.00000 0.00000 0.00000 44 3PZ 0.00000 -0.00079 0.00000 0.00000 0.00000 45 4S -0.00450 0.00000 0.00000 0.00003 0.00004 46 4PX -0.00140 0.00000 0.00000 0.00009 0.00023 47 4PY -0.02462 0.00000 0.00000 0.00000 0.00000 48 4PZ 0.00000 -0.00584 0.00000 0.00000 0.00000 26 27 28 29 30 26 2PY 2.04350 27 2PZ 0.00000 2.04143 28 3S 0.00000 0.00000 0.81391 29 3PX 0.00000 0.00000 0.00000 0.65696 30 3PY -0.05440 0.00000 0.00000 0.00000 0.75886 31 3PZ 0.00000 -0.05255 0.00000 0.00000 0.00000 32 4S 0.00000 0.00000 0.51582 0.00000 0.00000 33 4PX 0.00000 0.00000 0.00000 0.24268 0.00000 34 4PY -0.02122 0.00000 0.00000 0.00000 0.31995 35 4PZ 0.00000 -0.02202 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 -0.00002 0.00000 42 3PX 0.00000 0.00000 -0.00002 -0.00020 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 -0.00001 -0.00236 0.00000 46 4PX 0.00000 0.00000 -0.00070 -0.01003 0.00000 47 4PY 0.00000 0.00000 0.00000 0.00000 0.00020 48 4PZ 0.00000 0.00001 0.00000 0.00000 0.00000 31 32 33 34 35 31 3PZ 0.73857 32 4S 0.00000 0.73572 33 4PX 0.00000 0.00000 0.27364 34 4PY 0.00000 0.00000 0.00000 0.37865 35 4PZ 0.34456 0.00000 0.00000 0.00000 0.43612 36 4 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 2S 0.00000 0.00003 0.00009 0.00000 0.00000 38 2PX 0.00000 0.00004 0.00023 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 -0.00001 -0.00070 0.00000 0.00000 42 3PX 0.00000 -0.00236 -0.01003 0.00000 0.00000 43 3PY 0.00000 0.00000 0.00000 0.00020 0.00000 44 3PZ -0.00001 0.00000 0.00000 0.00000 -0.00079 45 4S 0.00000 -0.00135 -0.01166 0.00000 0.00000 46 4PX 0.00000 -0.01166 -0.04426 0.00000 0.00000 47 4PY 0.00000 0.00000 0.00000 0.00188 0.00000 48 4PZ -0.00079 0.00000 0.00000 0.00000 -0.00584 36 37 38 39 40 36 4 Cl 1S 2.14364 37 2S -0.14831 2.38694 38 2PX 0.00000 0.00000 2.02200 39 2PY 0.00000 0.00000 0.00000 2.04350 40 2PZ 0.00000 0.00000 0.00000 0.00000 2.04143 41 3S -0.00235 -0.11943 0.00000 0.00000 0.00000 42 3PX 0.00000 0.00000 -0.03893 0.00000 0.00000 43 3PY 0.00000 0.00000 0.00000 -0.05440 0.00000 44 3PZ 0.00000 0.00000 0.00000 0.00000 -0.05255 45 4S 0.00660 -0.18861 0.00000 0.00000 0.00000 46 4PX 0.00000 0.00000 -0.01789 0.00000 0.00000 47 4PY 0.00000 0.00000 0.00000 -0.02123 0.00000 48 4PZ 0.00000 0.00000 0.00000 0.00000 -0.02202 41 42 43 44 45 41 3S 0.81391 42 3PX 0.00000 0.65696 43 3PY 0.00000 0.00000 0.75886 44 3PZ 0.00000 0.00000 0.00000 0.73857 45 4S 0.51582 0.00000 0.00000 0.00000 0.73572 46 4PX 0.00000 0.24267 0.00000 0.00000 0.00000 47 4PY 0.00000 0.00000 0.31996 0.00000 0.00000 48 4PZ 0.00000 0.00000 0.00000 0.34456 0.00000 46 47 48 46 4PX 0.27361 47 4PY 0.00000 0.37868 48 4PZ 0.00000 0.00000 0.43612 Gross orbital populations: 1 1 1 B 1S 1.98418 2 2S 0.44858 3 2PX 0.52472 4 2PY 0.52472 5 2PZ 0.24760 6 3S 0.51846 7 3PX 0.21001 8 3PY 0.21001 9 3PZ 0.29646 10 2 Cl 1S 1.99851 11 2S 1.95396 12 2PX 1.96837 13 2PY 1.96018 14 2PZ 1.96621 15 3S 1.18446 16 3PX 1.13383 17 3PY 0.91804 18 3PZ 1.05582 19 4S 0.83873 20 4PX 0.78091 21 4PY 0.45612 22 4PZ 0.79662 23 3 Cl 1S 1.99851 24 2S 1.95396 25 2PX 1.96223 26 2PY 1.96632 27 2PZ 1.96621 28 3S 1.18446 29 3PX 0.97198 30 3PY 1.07988 31 3PZ 1.05582 32 4S 0.83873 33 4PX 0.53732 34 4PY 0.69971 35 4PZ 0.79662 36 4 Cl 1S 1.99851 37 2S 1.95396 38 2PX 1.96223 39 2PY 1.96632 40 2PZ 1.96621 41 3S 1.18446 42 3PX 0.97199 43 3PY 1.07988 44 3PZ 1.05582 45 4S 0.83873 46 4PX 0.53731 47 4PY 0.69972 48 4PZ 0.79662 Condensed to atoms (all electrons): 1 2 3 4 1 B 4.204264 0.253487 0.253487 0.253487 2 Cl 0.253487 16.957714 -0.099722 -0.099722 3 Cl 0.253487 -0.099722 16.957714 -0.099722 4 Cl 0.253487 -0.099722 -0.099722 16.957714 Mulliken atomic charges: 1 1 B 0.035274 2 Cl -0.011758 3 Cl -0.011758 4 Cl -0.011758 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 B 0.035274 2 Cl -0.011758 3 Cl -0.011758 4 Cl -0.011758 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 B 1.336028 2 Cl -0.445325 3 Cl -0.445338 4 Cl -0.445338 Sum of APT charges= 0.00003 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 B 1.336028 2 Cl -0.445325 3 Cl -0.445338 4 Cl -0.445338 Sum of APT charges= 0.00003 Electronic spatial extent (au): = 673.8818 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= -45.7647 YY= -45.7647 ZZ= -43.0524 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9041 YY= -0.9041 ZZ= 1.8083 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0003 YYY= 0.5011 ZZZ= 0.0000 XYY= -0.0003 XXY= -0.5011 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -396.7389 YYYY= -396.7389 ZZZZ= -48.4880 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -132.2463 XXZZ= -75.6992 YYZZ= -75.6992 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.252508419533D+02 E-N=-3.774367403182D+03 KE= 1.394711147398D+03 Symmetry A' KE= 1.259887940500D+03 Symmetry A" KE= 1.348232068976D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (E')--O -100.85758 136.03770 2 (E')--O -100.85758 136.03770 3 (A')--O -100.85718 136.04743 4 (E')--O -9.42907 22.13767 5 (E')--O -9.42907 22.13767 6 (A')--O -9.42762 22.17254 7 (E')--O -7.19899 20.23118 8 (E')--O -7.19899 20.23118 9 (A')--O -7.19877 20.24336 10 (A")--O -7.19160 20.25895 11 (E")--O -7.19156 20.26138 12 (E")--O -7.19156 20.26138 13 (A')--O -7.18957 20.25290 14 (E')--O -7.18933 20.26381 15 (E')--O -7.18933 20.26381 16 (A')--O -6.89309 10.75256 17 (A')--O -0.91874 2.71007 18 (E')--O -0.86917 3.10496 19 (E')--O -0.86917 3.10496 20 (A')--O -0.53842 2.37090 21 (E')--O -0.47072 2.17930 22 (E')--O -0.47072 2.17930 23 (A")--O -0.42669 1.79927 24 (E')--O -0.36530 2.43159 25 (E')--O -0.36530 2.43159 26 (E")--O -0.35944 2.41531 27 (E")--O -0.35944 2.41531 28 (A')--O -0.33521 2.62178 29 (A")--V -0.08543 1.62021 30 (A')--V 0.01121 2.64432 31 (E')--V 0.10610 2.04822 32 (E')--V 0.10610 2.04822 33 (E')--V 0.39490 2.03592 34 (E')--V 0.39490 2.03592 35 (A")--V 0.39741 1.77188 36 (A')--V 0.46699 2.75406 37 (E')--V 0.53154 3.47266 38 (E')--V 0.53154 3.47266 39 (A')--V 0.55533 3.21696 40 (E")--V 0.57934 3.49904 41 (E")--V 0.57934 3.49904 42 (E')--V 0.60740 2.87988 43 (E')--V 0.60740 2.87988 44 (A")--V 0.62091 3.15863 45 (A')--V 0.66901 3.48663 46 (A')--V 0.78058 2.08581 47 (E')--V 0.82412 3.59116 48 (E')--V 0.82412 3.59116 Total kinetic energy from orbitals= 1.394711147398D+03 Exact polarizability: 46.373 0.000 46.373 0.000 0.000 14.578 Approx polarizability: 67.397 0.000 67.397 0.000 0.000 16.628 ******************************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 frequency 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) 1.99980 -6.85036 2 B 1 S Val( 2S) 0.74516 -0.29352 3 B 1 S Ryd( 3S) 0.00299 0.56602 4 B 1 px Val( 2p) 0.67062 -0.16864 5 B 1 px Ryd( 3p) 0.02220 0.39247 6 B 1 py Val( 2p) 0.67062 -0.16864 7 B 1 py Ryd( 3p) 0.02220 0.39247 8 B 1 pz Val( 2p) 0.54745 -0.17375 9 B 1 pz Ryd( 3p) 0.00222 0.40102 10 Cl 2 S Cor( 1S) 2.00000 -100.56930 11 Cl 2 S Cor( 2S) 1.99949 -9.23587 12 Cl 2 S Val( 3S) 1.82383 -1.17512 13 Cl 2 S Ryd( 4S) 0.00315 0.71194 14 Cl 2 px Cor( 2p) 1.99995 -7.18298 15 Cl 2 px Val( 3p) 1.93050 -0.35451 16 Cl 2 px Ryd( 4p) 0.00042 0.61931 17 Cl 2 py Cor( 2p) 1.99980 -7.19140 18 Cl 2 py Val( 3p) 1.53114 -0.36495 19 Cl 2 py Ryd( 4p) 0.00054 0.55038 20 Cl 2 pz Cor( 2p) 1.99996 -7.18519 21 Cl 2 pz Val( 3p) 1.81635 -0.35593 22 Cl 2 pz Ryd( 4p) 0.00047 0.58912 23 Cl 3 S Cor( 1S) 2.00000 -100.56930 24 Cl 3 S Cor( 2S) 1.99949 -9.23587 25 Cl 3 S Val( 3S) 1.82383 -1.17512 26 Cl 3 S Ryd( 4S) 0.00315 0.71194 27 Cl 3 px Cor( 2p) 1.99984 -7.18930 28 Cl 3 px Val( 3p) 1.63098 -0.36234 29 Cl 3 px Ryd( 4p) 0.00051 0.56760 30 Cl 3 py Cor( 2p) 1.99991 -7.18509 31 Cl 3 py Val( 3p) 1.83066 -0.35712 32 Cl 3 py Ryd( 4p) 0.00045 0.60209 33 Cl 3 pz Cor( 2p) 1.99996 -7.18519 34 Cl 3 pz Val( 3p) 1.81635 -0.35593 35 Cl 3 pz Ryd( 4p) 0.00047 0.58912 36 Cl 4 S Cor( 1S) 2.00000 -100.56930 37 Cl 4 S Cor( 2S) 1.99949 -9.23587 38 Cl 4 S Val( 3S) 1.82383 -1.17512 39 Cl 4 S Ryd( 4S) 0.00315 0.71194 40 Cl 4 px Cor( 2p) 1.99984 -7.18930 41 Cl 4 px Val( 3p) 1.63098 -0.36234 42 Cl 4 px Ryd( 4p) 0.00051 0.56763 43 Cl 4 py Cor( 2p) 1.99991 -7.18509 44 Cl 4 py Val( 3p) 1.83066 -0.35712 45 Cl 4 py Ryd( 4p) 0.00045 0.60207 46 Cl 4 pz Cor( 2p) 1.99996 -7.18519 47 Cl 4 pz Val( 3p) 1.81635 -0.35593 48 Cl 4 pz Ryd( 4p) 0.00047 0.58912 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 0.31674 1.99980 2.63385 0.04961 4.68326 Cl 2 -0.10558 9.99919 7.10181 0.00458 17.10558 Cl 3 -0.10558 9.99919 7.10181 0.00458 17.10558 Cl 4 -0.10558 9.99919 7.10181 0.00458 17.10558 ======================================================================= * Total * 0.00000 31.99737 23.93929 0.06334 56.00000 Natural Population -------------------------------------------------------- Core 31.99737 ( 99.9918% of 32) Valence 23.93929 ( 99.7471% of 24) Natural Minimal Basis 55.93666 ( 99.8869% of 56) Natural Rydberg Basis 0.06334 ( 0.1131% of 56) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- B 1 [core]2S( 0.75)2p( 1.89)3p( 0.05) Cl 2 [core]3S( 1.82)3p( 5.28) Cl 3 [core]3S( 1.82)3p( 5.28) Cl 4 [core]3S( 1.82)3p( 5.28) 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 55.36323 0.63677 16 4 0 8 2 1 0.20 2(2) 1.90 55.36323 0.63677 16 4 0 8 2 1 0.20 3(1) 1.80 55.18009 0.81991 16 3 0 9 0 1 0.20 4(2) 1.80 55.18009 0.81991 16 3 0 9 0 1 0.20 5(1) 1.70 55.18009 0.81991 16 3 0 9 0 1 0.20 6(2) 1.70 55.18009 0.81991 16 3 0 9 0 1 0.20 7(1) 1.60 55.18009 0.81991 16 3 0 9 0 1 0.20 8(2) 1.60 55.18009 0.81991 16 3 0 9 0 1 0.20 9(1) 1.50 55.18009 0.81991 16 3 0 9 0 1 0.20 10(2) 1.50 55.18009 0.81991 16 3 0 9 0 1 0.20 11(1) 1.90 55.36323 0.63677 16 4 0 8 2 1 0.20 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 31.99735 ( 99.992% of 32) Valence Lewis 23.36587 ( 97.358% of 24) ================== ============================ Total Lewis 55.36323 ( 98.863% of 56) ----------------------------------------------------- Valence non-Lewis 0.57950 ( 1.035% of 56) Rydberg non-Lewis 0.05727 ( 0.102% of 56) ================== ============================ Total non-Lewis 0.63677 ( 1.137% of 56) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99720) BD ( 1) B 1 -Cl 2 ( 32.41%) 0.5693* B 1 s( 33.33%)p 2.00( 66.67%) -0.0001 -0.5773 0.0028 0.0000 0.0000 -0.8149 -0.0505 0.0000 0.0000 ( 67.59%) 0.8222*Cl 2 s( 26.24%)p 2.81( 73.76%) 0.0000 0.0000 -0.5113 0.0316 0.0000 0.0000 0.0000 0.0000 0.8587 0.0146 0.0000 0.0000 0.0000 2. (1.99720) BD ( 1) B 1 -Cl 3 ( 32.41%) 0.5693* B 1 s( 33.33%)p 2.00( 66.67%) 0.0001 0.5773 -0.0028 0.7058 0.0437 -0.4075 -0.0252 0.0000 0.0000 ( 67.59%) 0.8222*Cl 3 s( 26.24%)p 2.81( 73.76%) 0.0000 0.0000 0.5113 -0.0316 0.0000 -0.7437 -0.0127 0.0000 0.4293 0.0073 0.0000 0.0000 0.0000 3. (1.99720) BD ( 1) B 1 -Cl 4 ( 32.41%) 0.5693* B 1 s( 33.33%)p 2.00( 66.67%) 0.0001 0.5773 -0.0028 -0.7058 -0.0437 -0.4075 -0.0252 0.0000 0.0000 ( 67.59%) 0.8222*Cl 4 s( 26.24%)p 2.81( 73.76%) 0.0000 0.0000 0.5113 -0.0316 0.0000 0.7437 0.0127 0.0000 0.4294 0.0073 0.0000 0.0000 0.0000 4. (1.99953) BD ( 2) B 1 -Cl 4 ( 11.21%) 0.3349* B 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9981 -0.0620 ( 88.79%) 0.9423*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 -0.0025 5. (1.99980) 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. (1.99949) CR ( 2)Cl 2 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 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. (1.99980) 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. (1.99996) 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. (1.99949) CR ( 2)Cl 3 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0005 0.0000 0.0000 0.0003 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 13. (1.99983) CR ( 3)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 0.0000 -1.0000 0.0001 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 14. (1.99991) 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. (1.99996) 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. (1.99949) CR ( 2)Cl 4 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0005 0.0000 0.0000 -0.0003 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 18. (1.99983) CR ( 3)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 0.0000 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 19. (1.99991) 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. (1.99996) 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. (1.98341) LP ( 1)Cl 2 s( 73.86%)p 0.35( 26.14%) 0.0000 -0.0006 0.8594 0.0110 0.0000 0.0000 0.0000 0.0004 0.5112 0.0048 0.0000 0.0000 0.0000 22. (1.93057) LP ( 2)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 -0.0002 1.0000 -0.0059 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.81639) 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 -0.0049 24. (1.98341) LP ( 1)Cl 3 s( 73.86%)p 0.35( 26.14%) 0.0000 -0.0006 0.8594 0.0110 0.0003 0.4427 0.0041 -0.0002 -0.2556 -0.0024 0.0000 0.0000 0.0000 25. (1.93057) LP ( 2)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 -0.0001 0.5000 -0.0030 -0.0002 0.8660 -0.0051 0.0000 0.0000 0.0000 26. (1.81639) LP ( 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 1.0000 -0.0049 27. (1.98341) LP ( 1)Cl 4 s( 73.86%)p 0.35( 26.14%) 0.0000 -0.0006 0.8594 0.0110 -0.0003 -0.4427 -0.0041 -0.0002 -0.2556 -0.0024 0.0000 0.0000 0.0000 28. (1.93057) LP ( 2)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0001 -0.5000 0.0030 -0.0002 0.8660 -0.0051 0.0000 0.0000 0.0000 29. (0.02258) RY*( 1) B 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.0618 0.9981 0.0000 0.0000 0.0000 0.0000 30. (0.02258) RY*( 2) B 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0618 0.9981 0.0000 0.0000 31. (0.00301) RY*( 3) B 1 s(100.00%) 0.0000 0.0049 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. (0.00011) RY*( 4) B 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0620 0.9981 33. (0.00215) RY*( 1)Cl 2 s( 90.51%)p 0.10( 9.49%) 0.0000 0.0000 0.0074 0.9513 0.0000 0.0000 -0.0001 0.0000 -0.0359 0.3060 0.0000 0.0000 0.0000 34. (0.00042) RY*( 2)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 0.0049 1.0000 35. (0.00035) RY*( 3)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0059 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. (0.00006) RY*( 4)Cl 2 s( 9.38%)p 9.66( 90.62%) 37. (0.00215) RY*( 1)Cl 3 s( 90.51%)p 0.10( 9.49%) 0.0000 0.0000 0.0074 0.9513 0.0000 -0.0311 0.2650 0.0000 0.0179 -0.1529 0.0000 0.0000 0.0000 38. (0.00042) RY*( 2)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 0.0049 1.0000 39. (0.00035) RY*( 3)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0030 0.5000 0.0000 0.0051 0.8660 0.0000 0.0000 0.0000 40. (0.00006) RY*( 4)Cl 3 s( 9.38%)p 9.66( 90.62%) 41. (0.00215) RY*( 1)Cl 4 s( 90.51%)p 0.10( 9.49%) 0.0000 0.0000 0.0074 0.9513 0.0000 0.0311 -0.2649 0.0000 0.0179 -0.1531 0.0000 0.0000 0.0000 42. (0.00043) RY*( 2)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 0.0025 1.0000 43. (0.00035) RY*( 3)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0030 -0.5000 0.0000 0.0051 0.8660 0.0000 0.0000 0.0000 44. (0.00006) RY*( 4)Cl 4 s( 9.38%)p 9.66( 90.62%) 45. (0.07103) BD*( 1) B 1 -Cl 2 ( 67.59%) 0.8222* B 1 s( 33.33%)p 2.00( 66.67%) -0.0001 -0.5773 0.0028 0.0000 0.0000 -0.8149 -0.0505 0.0000 0.0000 ( 32.41%) -0.5693*Cl 2 s( 26.24%)p 2.81( 73.76%) 0.0000 0.0000 -0.5113 0.0316 0.0000 0.0000 0.0000 0.0000 0.8587 0.0146 0.0000 0.0000 0.0000 46. (0.07103) BD*( 1) B 1 -Cl 3 ( 67.59%) 0.8222* B 1 s( 33.33%)p 2.00( 66.67%) 0.0001 0.5773 -0.0028 0.7058 0.0437 -0.4075 -0.0252 0.0000 0.0000 ( 32.41%) -0.5693*Cl 3 s( 26.24%)p 2.81( 73.76%) 0.0000 0.0000 0.5113 -0.0316 0.0000 -0.7437 -0.0127 0.0000 0.4293 0.0073 0.0000 0.0000 0.0000 47. (0.07103) BD*( 1) B 1 -Cl 4 ( 67.59%) 0.8222* B 1 s( 33.33%)p 2.00( 66.67%) 0.0001 0.5773 -0.0028 -0.7058 -0.0437 -0.4075 -0.0252 0.0000 0.0000 ( 32.41%) -0.5693*Cl 4 s( 26.24%)p 2.81( 73.76%) 0.0000 0.0000 0.5113 -0.0316 0.0000 0.7437 0.0127 0.0000 0.4294 0.0073 0.0000 0.0000 0.0000 48. (0.36642) BD*( 2) B 1 -Cl 4 ( 88.79%) 0.9423* B 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9981 -0.0620 ( 11.21%) -0.3349*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 -0.0025 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 -- -- -- -- 48. 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 2.54 1.25 0.050 2. BD ( 1) B 1 -Cl 3 / 29. RY*( 1) B 1 1.91 1.25 0.044 2. BD ( 1) B 1 -Cl 3 / 30. RY*( 2) B 1 0.64 1.25 0.025 3. BD ( 1) B 1 -Cl 4 / 29. RY*( 1) B 1 1.91 1.25 0.044 3. BD ( 1) B 1 -Cl 4 / 30. RY*( 2) B 1 0.64 1.25 0.025 4. BD ( 2) B 1 -Cl 4 / 48. BD*( 2) B 1 -Cl 4 0.72 0.25 0.013 6. CR ( 1)Cl 2 / 30. RY*( 2) B 1 0.80 100.96 0.255 7. CR ( 2)Cl 2 / 30. RY*( 2) B 1 8.24 9.63 0.253 7. CR ( 2)Cl 2 / 31. RY*( 3) B 1 1.11 9.80 0.093 11. CR ( 1)Cl 3 / 29. RY*( 1) B 1 0.60 100.96 0.221 12. CR ( 2)Cl 3 / 29. RY*( 1) B 1 6.18 9.63 0.219 12. CR ( 2)Cl 3 / 30. RY*( 2) B 1 2.06 9.63 0.126 12. CR ( 2)Cl 3 / 31. RY*( 3) B 1 1.11 9.80 0.093 16. CR ( 1)Cl 4 / 29. RY*( 1) B 1 0.60 100.96 0.221 17. CR ( 2)Cl 4 / 29. RY*( 1) B 1 6.18 9.63 0.219 17. CR ( 2)Cl 4 / 30. RY*( 2) B 1 2.06 9.63 0.126 17. CR ( 2)Cl 4 / 31. RY*( 3) B 1 1.11 9.80 0.093 21. LP ( 1)Cl 2 / 30. RY*( 2) B 1 14.38 1.38 0.126 21. LP ( 1)Cl 2 / 31. RY*( 3) B 1 1.63 1.56 0.045 21. LP ( 1)Cl 2 / 46. BD*( 1) B 1 -Cl 3 0.82 1.10 0.027 21. LP ( 1)Cl 2 / 47. BD*( 1) B 1 -Cl 4 0.82 1.10 0.027 22. LP ( 2)Cl 2 / 29. RY*( 1) B 1 1.09 0.74 0.026 22. LP ( 2)Cl 2 / 46. BD*( 1) B 1 -Cl 3 10.97 0.46 0.064 22. LP ( 2)Cl 2 / 47. BD*( 1) B 1 -Cl 4 10.97 0.46 0.064 23. LP ( 3)Cl 2 / 48. BD*( 2) B 1 -Cl 4 40.97 0.22 0.088 24. LP ( 1)Cl 3 / 29. RY*( 1) B 1 10.78 1.38 0.109 24. LP ( 1)Cl 3 / 30. RY*( 2) B 1 3.59 1.38 0.063 24. LP ( 1)Cl 3 / 31. RY*( 3) B 1 1.63 1.56 0.045 24. LP ( 1)Cl 3 / 45. BD*( 1) B 1 -Cl 2 0.82 1.10 0.027 24. LP ( 1)Cl 3 / 47. BD*( 1) B 1 -Cl 4 0.82 1.10 0.027 25. LP ( 2)Cl 3 / 30. RY*( 2) B 1 0.82 0.74 0.022 25. LP ( 2)Cl 3 / 45. BD*( 1) B 1 -Cl 2 10.97 0.46 0.064 25. LP ( 2)Cl 3 / 47. BD*( 1) B 1 -Cl 4 10.97 0.46 0.064 26. LP ( 3)Cl 3 / 48. BD*( 2) B 1 -Cl 4 40.97 0.22 0.088 27. LP ( 1)Cl 4 / 29. RY*( 1) B 1 10.78 1.38 0.109 27. LP ( 1)Cl 4 / 30. RY*( 2) B 1 3.59 1.38 0.063 27. LP ( 1)Cl 4 / 31. RY*( 3) B 1 1.63 1.56 0.045 27. LP ( 1)Cl 4 / 45. BD*( 1) B 1 -Cl 2 0.82 1.10 0.027 27. LP ( 1)Cl 4 / 46. BD*( 1) B 1 -Cl 3 0.82 1.10 0.027 28. LP ( 2)Cl 4 / 30. RY*( 2) B 1 0.82 0.74 0.022 28. LP ( 2)Cl 4 / 45. BD*( 1) B 1 -Cl 2 10.97 0.46 0.064 28. LP ( 2)Cl 4 / 46. BD*( 1) B 1 -Cl 3 10.97 0.46 0.064 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (BCl3) 1. BD ( 1) B 1 -Cl 2 1.99720 -0.85734 30(g) 2. BD ( 1) B 1 -Cl 3 1.99720 -0.85734 29(g),30(g) 3. BD ( 1) B 1 -Cl 4 1.99720 -0.85734 29(g),30(g) 4. BD ( 2) B 1 -Cl 4 1.99953 -0.39295 48(g) 5. CR ( 1) B 1 1.99980 -6.85029 6. CR ( 1)Cl 2 2.00000 -100.56942 30(v) 7. CR ( 2)Cl 2 1.99949 -9.23784 30(v),31(v) 8. CR ( 3)Cl 2 1.99995 -7.18308 9. CR ( 4)Cl 2 1.99980 -7.19132 10. CR ( 5)Cl 2 1.99996 -7.18519 48(v) 11. CR ( 1)Cl 3 2.00000 -100.56942 29(v) 12. CR ( 2)Cl 3 1.99949 -9.23784 29(v),30(v),31(v) 13. CR ( 3)Cl 3 1.99983 -7.18926 14. CR ( 4)Cl 3 1.99991 -7.18514 15. CR ( 5)Cl 3 1.99996 -7.18519 48(v) 16. CR ( 1)Cl 4 2.00000 -100.56942 29(v) 17. CR ( 2)Cl 4 1.99949 -9.23784 29(v),30(v),31(v) 18. CR ( 3)Cl 4 1.99983 -7.18926 19. CR ( 4)Cl 4 1.99991 -7.18514 20. CR ( 5)Cl 4 1.99996 -7.18519 21. LP ( 1)Cl 2 1.98341 -0.99299 30(v),31(v),46(v),47(v) 22. LP ( 2)Cl 2 1.93057 -0.35448 46(v),47(v),29(v) 23. LP ( 3)Cl 2 1.81639 -0.35605 48(v) 24. LP ( 1)Cl 3 1.98341 -0.99299 29(v),30(v),31(v),45(v) 47(v) 25. LP ( 2)Cl 3 1.93057 -0.35448 47(v),45(v),30(v) 26. LP ( 3)Cl 3 1.81639 -0.35605 48(v) 27. LP ( 1)Cl 4 1.98341 -0.99299 29(v),30(v),31(v),45(v) 46(v) 28. LP ( 2)Cl 4 1.93057 -0.35448 45(v),46(v),30(v) 29. RY*( 1) B 1 0.02258 0.38844 30. RY*( 2) B 1 0.02258 0.38844 31. RY*( 3) B 1 0.00301 0.56681 32. RY*( 4) B 1 0.00011 0.40269 33. RY*( 1)Cl 2 0.00215 0.71250 34. RY*( 2)Cl 2 0.00042 0.58924 35. RY*( 3)Cl 2 0.00035 0.61938 36. RY*( 4)Cl 2 0.00006 0.54469 37. RY*( 1)Cl 3 0.00215 0.71250 38. RY*( 2)Cl 3 0.00042 0.58924 39. RY*( 3)Cl 3 0.00035 0.61938 40. RY*( 4)Cl 3 0.00006 0.54469 41. RY*( 1)Cl 4 0.00215 0.71250 42. RY*( 2)Cl 4 0.00043 0.58919 43. RY*( 3)Cl 4 0.00035 0.61938 44. RY*( 4)Cl 4 0.00006 0.54469 45. BD*( 1) B 1 -Cl 2 0.07103 0.10955 46. BD*( 1) B 1 -Cl 3 0.07103 0.10955 47. BD*( 1) B 1 -Cl 4 0.07103 0.10955 48. BD*( 2) B 1 -Cl 4 0.36642 -0.13847 ------------------------------- Total Lewis 55.36323 ( 98.8629%) Valence non-Lewis 0.57950 ( 1.0348%) Rydberg non-Lewis 0.05727 ( 0.1023%) ------------------------------- Total unit 1 56.00000 (100.0000%) Charge unit 1 0.00000 Full mass-weighted force constant matrix: Low frequencies --- -7.0090 -7.0090 -0.0514 -0.0088 0.0056 5.3905 Low frequencies --- 260.0157 260.0208 439.5368 Diagonal vibrational polarizability: 12.2899060 12.2899300 1.4125785 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 E' E' A' Frequencies -- 260.0157 260.0208 439.5368 Red. masses -- 31.0803 31.0805 34.9689 Frc consts -- 1.2380 1.2381 3.9804 IR Inten -- 1.5080 1.5082 0.0000 Atom AN X Y Z X Y Z X Y Z 1 5 -0.40 0.00 0.00 0.00 -0.40 0.00 0.00 0.00 0.00 2 17 0.57 0.00 0.00 0.00 -0.48 0.00 0.00 0.58 0.00 3 17 -0.22 0.46 0.00 0.46 0.31 0.00 0.50 -0.29 0.00 4 17 -0.22 -0.46 0.00 -0.46 0.31 0.00 -0.50 -0.29 0.00 4 5 6 A" E' E' Frequencies -- 456.3492 885.5422 885.5452 Red. masses -- 11.7756 12.2935 12.2935 Frc consts -- 1.4449 5.6800 5.6800 IR Inten -- 10.9314 340.6319 340.6351 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.98 0.00 0.97 0.00 0.97 0.00 0.00 2 17 0.00 0.00 -0.10 0.00 -0.19 0.00 -0.02 0.00 0.00 3 17 0.00 0.00 -0.10 0.07 -0.06 0.00 -0.15 0.07 0.00 4 17 0.00 0.00 -0.10 -0.07 -0.06 0.00 -0.15 -0.07 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 5 and mass 11.00931 Atom 2 has atomic number 17 and mass 34.96885 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 17 and mass 34.96885 Molecular mass: 115.91586 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 590.17499 590.174991180.34997 X -0.41786 0.90851 0.00000 Y 0.90851 0.41786 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 3. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.14676 0.14676 0.07338 Rotational constants (GHZ): 3.05798 3.05798 1.52899 Zero-point vibrational energy 19062.6 (Joules/Mol) 4.55606 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 374.10 374.11 632.39 656.58 1274.10 (Kelvin) 1274.10 Zero-point correction= 0.007261 (Hartree/Particle) Thermal correction to Energy= 0.011684 Thermal correction to Enthalpy= 0.012628 Thermal correction to Gibbs Free Energy= -0.020969 Sum of electronic and zero-point Energies= -1398.797189 Sum of electronic and thermal Energies= -1398.792766 Sum of electronic and thermal Enthalpies= -1398.791822 Sum of electronic and thermal Free Energies= -1398.825418 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 7.332 13.224 70.710 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.158 Rotational 0.889 2.981 25.327 Vibrational 5.554 7.263 5.224 Vibration 1 0.668 1.746 1.662 Vibration 2 0.668 1.746 1.662 Vibration 3 0.800 1.384 0.828 Vibration 4 0.815 1.347 0.777 Q Log10(Q) Ln(Q) Total Bot 0.441443D+10 9.644875 22.208144 Total V=0 0.964907D+13 12.984485 29.897882 Vib (Bot) 0.117623D-02 -2.929506 -6.745437 Vib (Bot) 1 0.746994D+00 -0.126683 -0.291698 Vib (Bot) 2 0.746978D+00 -0.126692 -0.291720 Vib (Bot) 3 0.393448D+00 -0.405113 -0.932807 Vib (Bot) 4 0.373838D+00 -0.427317 -0.983933 Vib (V=0) 0.257101D+01 0.410105 0.944301 Vib (V=0) 1 0.139889D+01 0.145783 0.335678 Vib (V=0) 2 0.139887D+01 0.145779 0.335668 Vib (V=0) 3 0.113624D+01 0.055470 0.127725 Vib (V=0) 4 0.112430D+01 0.050884 0.117164 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.490534D+08 7.690669 17.708421 Rotational 0.765088D+05 4.883711 11.245161 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000000000 0.000000000 0.000000000 2 17 0.000006544 0.000049133 0.000000000 3 17 0.000039278 -0.000030234 0.000000000 4 17 -0.000045822 -0.000018899 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049133 RMS 0.000024783 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 B 0.000000( 1) 0.000000( 5) 0.000000( 9) 2 Cl 0.000007( 2) 0.000049( 6) 0.000000( 10) 3 Cl 0.000039( 3) -0.000030( 7) 0.000000( 11) 4 Cl -0.000046( 4) -0.000019( 8) 0.000000( 12) ------------------------------------------------------------------------ Internal Forces: Max 0.000049133 RMS 0.000024783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 0.27853 Y1 0.00000 0.27852 Z1 0.00000 0.00000 0.07852 X2 -0.02156 -0.00001 0.00000 0.03334 Y2 -0.00001 -0.16411 0.00000 0.00005 0.21358 Z2 0.00000 0.00000 -0.02617 0.00000 0.00000 X3 -0.12847 0.06174 0.00000 -0.00586 0.01000 Y3 0.06174 -0.05721 0.00000 0.02261 -0.02476 Z3 0.00000 0.00000 -0.02617 0.00000 0.00000 X4 -0.12849 -0.06172 0.00000 -0.00592 -0.01003 Y4 -0.06172 -0.05719 0.00000 -0.02265 -0.02471 Z4 0.00000 0.00000 -0.02617 0.00000 0.00000 Z2 X3 Y3 Z3 X4 Z2 0.00868 X3 0.00000 0.16848 Y3 0.00000 -0.07807 0.07844 Z3 0.00875 0.00000 0.00000 0.00868 X4 0.00000 -0.03416 -0.00628 0.00000 0.16856 Y4 0.00000 0.00634 0.00353 0.00000 0.07802 Z4 0.00875 0.00000 0.00000 0.00875 0.00000 Y4 Z4 Y4 0.07836 Z4 0.00000 0.00868 Eigenvalues --- 0.07919 0.07920 0.09971 0.25566 0.42416 Eigenvalues --- 0.42417 Angle between quadratic step and forces= 7.59 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 Y2 3.35432 0.00005 0.00000 0.00019 0.00019 3.35451 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 2.90492 0.00004 0.00000 0.00017 0.00017 2.90509 Y3 -1.67716 -0.00003 0.00000 -0.00010 -0.00010 -1.67725 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 -2.90492 -0.00005 0.00000 -0.00017 -0.00017 -2.90509 Y4 -1.67716 -0.00002 0.00000 -0.00010 -0.00010 -1.67725 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.000192 0.001800 YES RMS Displacement 0.000096 0.001200 YES Predicted change in Energy=-1.416347D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|3-21G|B1Cl3|PCUSER|09-Mar-2011|0||# freq b3ly p/3-21g geom=connectivity pop=(full,nbo)||BCl3 frequency||0,1|B,0.,0., 0.|Cl,0.,1.775028,0.|Cl,1.5372193404,-0.887514,0.|Cl,-1.5372193404,-0. 887514,0.||Version=IA32W-G03RevE.01|State=1-A'|HF=-1398.8044494|RMSD=1 .050e-009|RMSF=2.478e-005|ZeroPoint=0.0072605|Thermal=0.0116836|Dipole =0.,0.,0.|DipoleDeriv=1.8369192,0.0000338,0.,-0.0000338,1.8369147,0.,0 .,0.,0.3342495,-0.233601,0.0000596,0.,0.0000822,-0.9909561,0.,0.,0.,-0 .111419,-0.8016996,0.3279019,0.,0.3279401,-0.4228982,0.,0.,0.,-0.11141 71,-0.8015768,-0.3279953,0.,-0.3279884,-0.4230209,0.,0.,0.,-0.1114171| Polar=46.3730008,0.,46.3726878,0.,0.,14.5784159|PG=C03H [O(B1),SGH(Cl3 )]|NImag=0||0.27852554,0.,0.27852437,0.,0.,0.07852463,-0.02156040,-0.0 0001459,0.,0.03334465,-0.00001460,-0.16411208,0.,0.00004672,0.21358301 ,0.,0.,-0.02617471,0.,0.,0.00868156,-0.12846572,0.06173718,0.,-0.00586 305,0.00999553,0.,0.16848297,0.06173706,-0.05721487,0.,0.02261435,-0.0 2476454,0.,-0.07806886,0.07844470,0.,0.,-0.02617484,0.,0.,0.00874657,0 .,0.,0.00868156,-0.12849100,-0.06172258,0.,-0.00591868,-0.01002764,0., -0.03415966,-0.00627730,0.,0.16856388,-0.06172246,-0.05718959,0.,-0.02 264646,-0.02470892,0.,0.00634153,0.00353207,0.,0.07802214,0.07836378,0 .,0.,-0.02617484,0.,0.,0.00874657,0.,0.,0.00874657,0.,0.,0.00868156||0 .,0.,0.,-0.00000654,-0.00004913,0.,-0.00003928,0.00003023,0.,0.0000458 2,0.00001890,0.|||@ Happiness is a conscious choice, not an automatic response. -- Mildred Barthel Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Wed Mar 09 16:12:42 2011.