Entering Link 1 = C:\G03W\l1.exe PID= 1940. 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 14-Mar-2010 ****************************************** %chk=C:/Documents and Settings/tb607/Desktop/Module 2 files etc/BCL3_OPT.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. ----------------------------------------------------- # freq b3lyp/lanl2mb pop=(nbo,full) geom=connectivity ----------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/17=6,18=5,40=1/2; 3/5=6,6=2,11=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 Optimisation ----------------- 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.8659 calculate D2E/DX2 analytically ! ! B2 1.8659 calculate D2E/DX2 analytically ! ! B3 1.8659 calculate D2E/DX2 analytically ! ! A1 120.0 calculate D2E/DX2 analytically ! ! A2 120.0 calculate D2E/DX2 analytically ! ! D1 180.0 calculate D2E/DX2 analytically ! ------------------------------------------------------------------------ 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 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: LANL2MB (5D, 7F) There are 8 symmetry adapted basis functions of A1 symmetry. There are 1 symmetry adapted basis functions of A2 symmetry. There are 5 symmetry adapted basis functions of B1 symmetry. There are 3 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. 17 basis functions, 51 primitive gaussians, 17 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 53.8474467632 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 36 NPrTT= 324 LenC2= 37 LenP2D= 312. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 17 RedAO= T NBF= 8 1 5 3 NBsUse= 17 1.00D-06 NBFU= 8 1 5 3 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.63D-01 ExpMax= 4.88D+01 ExpMxC= 4.88D+01 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 (A1') (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') Virtual (A2") (A1') (E') (E') The electronic state of the initial guess is 1-A1'. 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= 1716221. 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) = -69.4392811217 A.U. after 9 cycles Convg = 0.5061D-08 -V/T = 2.7049 S**2 = 0.0000 Range of M.O.s used for correlation: 1 17 NBasis= 17 NAE= 13 NBE= 13 NFC= 0 NFV= 0 NROrb= 17 NOA= 13 NOB= 13 NVA= 4 NVB= 4 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 36 NPrTT= 324 LenC2= 37 LenP2D= 312. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 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= 812081. 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. 8 vectors were produced by pass 3. 5 vectors were produced by pass 4. 1 vectors were produced by pass 5. Inv2: IOpt= 1 Iter= 1 AM= 6.92D-16 Conv= 1.00D-12. Inverted reduced A of dimension 41 with in-core refinement. Isotropic polarizability for W= 0.000000 22.95 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1') (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') Virtual (A2") (A1') (E') (E') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -6.87183 -0.90308 -0.86223 -0.86223 -0.53755 Alpha occ. eigenvalues -- -0.46283 -0.46283 -0.41963 -0.36777 -0.36777 Alpha occ. eigenvalues -- -0.36551 -0.36551 -0.34594 Alpha virt. eigenvalues -- -0.09834 -0.00665 0.11512 0.11512 Molecular Orbital Coefficients 1 2 3 4 5 (A1')--O (A1')--O (E')--O (E')--O (A1')--O EIGENVALUES -- -6.87183 -0.90308 -0.86223 -0.86223 -0.53755 1 1 B 1S 0.98892 -0.11128 0.00000 0.00000 -0.18543 2 2S 0.04345 0.22143 0.00000 0.00000 0.49457 3 2PX 0.00000 0.00000 0.00000 0.14340 0.00000 4 2PY 0.00000 0.00000 0.14340 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 Cl 1S -0.00627 0.48153 0.76195 0.00000 -0.31923 7 2PX 0.00000 0.00000 0.00000 0.00650 0.00000 8 2PY 0.00602 -0.09973 -0.11447 0.00000 -0.33879 9 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 3 Cl 1S -0.00627 0.48153 -0.38098 0.65987 -0.31923 11 2PX 0.00522 -0.08637 0.05238 -0.08423 -0.29340 12 2PY -0.00301 0.04986 -0.02375 0.05238 0.16939 13 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 4 Cl 1S -0.00627 0.48153 -0.38098 -0.65987 -0.31923 15 2PX -0.00522 0.08637 -0.05238 -0.08423 0.29340 16 2PY -0.00301 0.04986 -0.02375 -0.05238 0.16939 17 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (E')--O (E')--O (A2")--O (E')--O (E')--O EIGENVALUES -- -0.46283 -0.46283 -0.41963 -0.36777 -0.36777 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 0.37145 0.00000 0.00000 -0.05484 0.00000 4 2PY 0.00000 -0.37145 0.00000 0.00000 -0.05484 5 2PZ 0.00000 0.00000 0.35248 0.00000 0.00000 6 2 Cl 1S 0.00000 0.27854 0.00000 0.00000 0.02645 7 2PX 0.26542 0.00000 0.00000 0.74683 0.00000 8 2PY 0.00000 0.56640 0.00000 0.00000 0.35157 9 2PZ 0.00000 0.00000 0.48289 0.00000 0.00000 10 3 Cl 1S -0.24122 -0.13927 0.00000 0.02291 -0.01323 11 2PX -0.35844 -0.36019 0.00000 0.45038 0.17115 12 2PY 0.36019 -0.05747 0.00000 0.17115 0.64801 13 2PZ 0.00000 0.00000 0.48289 0.00000 0.00000 14 4 Cl 1S 0.24122 -0.13927 0.00000 -0.02291 -0.01323 15 2PX -0.35844 0.36019 0.00000 0.45038 -0.17115 16 2PY -0.36019 -0.05747 0.00000 -0.17115 0.64801 17 2PZ 0.00000 0.00000 0.48289 0.00000 0.00000 11 12 13 14 15 (E")--O (E")--O (A2')--O (A2")--V (A1')--V EIGENVALUES -- -0.36551 -0.36551 -0.34594 -0.09834 -0.00665 1 1 B 1S 0.00000 0.00000 0.00000 0.00000 -0.27353 2 2S 0.00000 0.00000 0.00000 0.00000 1.28222 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.97567 0.00000 6 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 -0.26814 7 2PX 0.00000 0.00000 0.59498 0.00000 0.00000 8 2PY 0.00000 0.00000 0.00000 0.00000 0.57116 9 2PZ 0.82162 0.00000 0.00000 -0.34181 0.00000 10 3 Cl 1S 0.00000 0.00000 0.00000 0.00000 -0.26814 11 2PX 0.00000 0.00000 -0.29749 0.00000 0.49464 12 2PY 0.00000 0.00000 -0.51527 0.00000 -0.28558 13 2PZ -0.41081 0.71154 0.00000 -0.34181 0.00000 14 4 Cl 1S 0.00000 0.00000 0.00000 0.00000 -0.26814 15 2PX 0.00000 0.00000 -0.29749 0.00000 -0.49464 16 2PY 0.00000 0.00000 0.51527 0.00000 -0.28558 17 2PZ -0.41081 -0.71154 0.00000 -0.34181 0.00000 16 17 (E')--V (E')--V EIGENVALUES -- 0.11512 0.11512 1 1 B 1S 0.00000 0.00000 2 2S 0.00000 0.00000 3 2PX 1.14560 0.00000 4 2PY 0.00000 1.14560 5 2PZ 0.00000 0.00000 6 2 Cl 1S 0.00000 -0.38898 7 2PX -0.21222 0.00000 8 2PY 0.00000 0.65498 9 2PZ 0.00000 0.00000 10 3 Cl 1S -0.33687 0.19449 11 2PX 0.43818 -0.37551 12 2PY -0.37551 0.00458 13 2PZ 0.00000 0.00000 14 4 Cl 1S 0.33687 0.19449 15 2PX 0.43818 0.37551 16 2PY 0.37551 0.00458 17 2PZ 0.00000 0.00000 DENSITY MATRIX. 1 2 3 4 5 1 1 B 1S 2.04945 2 2S -0.14675 0.59103 3 2PX 0.00000 0.00000 0.32310 4 2PY 0.00000 0.00000 0.00000 0.32310 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.24849 6 2 Cl 1S -0.00117 -0.10305 0.00000 0.00869 0.00000 7 2PX 0.00000 0.00000 0.11713 0.00000 0.00000 8 2PY 0.15975 -0.37875 0.00000 -0.49217 0.00000 9 2PZ 0.00000 0.00000 0.00000 0.00000 0.34042 10 3 Cl 1S -0.00117 -0.10305 0.00753 -0.00435 0.00000 11 2PX 0.13835 -0.32801 -0.33985 0.26384 0.00000 12 2PY -0.07988 0.18937 0.26384 -0.03520 0.00000 13 2PZ 0.00000 0.00000 0.00000 0.00000 0.34042 14 4 Cl 1S -0.00117 -0.10305 -0.00753 -0.00435 0.00000 15 2PX -0.13835 0.32801 -0.33985 -0.26384 0.00000 16 2PY -0.07988 0.18937 -0.26384 -0.03520 0.00000 17 2PZ 0.00000 0.00000 0.00000 0.00000 0.34042 6 7 8 9 10 6 2 Cl 1S 1.98535 7 2PX 0.00000 1.96448 8 2PY 0.27987 0.00000 1.16454 9 2PZ 0.00000 0.00000 0.00000 1.81649 10 3 Cl 1S 0.00878 -0.08526 0.04034 0.00000 1.98535 11 2PX -0.00769 0.12734 -0.08358 0.00000 0.24238 12 2PY -0.09400 -0.16563 0.27122 0.00000 -0.13994 13 2PZ 0.00000 0.00000 0.00000 -0.20869 0.00000 14 4 Cl 1S 0.00878 0.08526 0.04034 0.00000 0.00878 15 2PX 0.00769 0.12734 0.08358 0.00000 -0.07756 16 2PY -0.09400 0.16563 0.27122 0.00000 0.05366 17 2PZ 0.00000 0.00000 0.00000 -0.20869 0.00000 11 12 13 14 15 11 2PX 1.36453 12 2PY 0.34639 1.76450 13 2PZ 0.00000 0.00000 1.81649 14 4 Cl 1S 0.07756 0.05366 0.00000 1.98535 15 2PX 0.34316 0.04102 0.00000 -0.24238 1.36453 16 2PY -0.04102 0.05540 0.00000 -0.13994 -0.34639 17 2PZ 0.00000 0.00000 -0.20869 0.00000 0.00000 16 17 16 2PY 1.76450 17 2PZ 0.00000 1.81649 Full Mulliken population analysis: 1 2 3 4 5 1 1 B 1S 2.04945 2 2S -0.03953 0.59103 3 2PX 0.00000 0.00000 0.32310 4 2PY 0.00000 0.00000 0.00000 0.32310 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.24849 6 2 Cl 1S -0.00002 -0.02381 0.00000 0.00251 0.00000 7 2PX 0.00000 0.00000 0.01821 0.00000 0.00000 8 2PY -0.00770 0.12819 0.00000 0.15628 0.00000 9 2PZ 0.00000 0.00000 0.00000 0.00000 0.05294 10 3 Cl 1S -0.00002 -0.02381 0.00188 0.00063 0.00000 11 2PX -0.00578 0.09614 0.06772 0.05404 0.00000 12 2PY -0.00193 0.03205 0.05404 -0.00131 0.00000 13 2PZ 0.00000 0.00000 0.00000 0.00000 0.05294 14 4 Cl 1S -0.00002 -0.02381 0.00188 0.00063 0.00000 15 2PX -0.00578 0.09614 0.06772 0.05404 0.00000 16 2PY -0.00193 0.03205 0.05404 -0.00131 0.00000 17 2PZ 0.00000 0.00000 0.00000 0.00000 0.05294 6 7 8 9 10 6 2 Cl 1S 1.98535 7 2PX 0.00000 1.96448 8 2PY 0.00000 0.00000 1.16454 9 2PZ 0.00000 0.00000 0.00000 1.81649 10 3 Cl 1S 0.00013 -0.00155 -0.00127 0.00000 1.98535 11 2PX 0.00014 -0.00134 -0.00333 0.00000 0.00000 12 2PY -0.00296 -0.00659 -0.01533 0.00000 0.00000 13 2PZ 0.00000 0.00000 0.00000 -0.00259 0.00000 14 4 Cl 1S 0.00013 -0.00155 -0.00127 0.00000 0.00013 15 2PX 0.00014 -0.00134 -0.00333 0.00000 -0.00282 16 2PY -0.00296 -0.00659 -0.01533 0.00000 0.00000 17 2PZ 0.00000 0.00000 0.00000 -0.00259 0.00000 11 12 13 14 15 11 2PX 1.36453 12 2PY 0.00000 1.76450 13 2PZ 0.00000 0.00000 1.81649 14 4 Cl 1S -0.00282 0.00000 0.00000 1.98535 15 2PX -0.02728 0.00000 0.00000 0.00000 1.36453 16 2PY 0.00000 0.00069 0.00000 0.00000 0.00000 17 2PZ 0.00000 0.00000 -0.00259 0.00000 0.00000 16 17 16 2PY 1.76450 17 2PZ 0.00000 1.81649 Gross orbital populations: 1 1 1 B 1S 1.98676 2 2S 0.86463 3 2PX 0.58859 4 2PY 0.58859 5 2PZ 0.40729 6 2 Cl 1S 1.95863 7 2PX 1.96373 8 2PY 1.40145 9 2PZ 1.86424 10 3 Cl 1S 1.95863 11 2PX 1.54202 12 2PY 1.82316 13 2PZ 1.86424 14 4 Cl 1S 1.95863 15 2PX 1.54202 16 2PY 1.82316 17 2PZ 1.86424 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.456115 0.326581 0.326581 0.326581 2 Cl 0.326581 6.930859 -0.034696 -0.034696 3 Cl 0.326581 -0.034696 6.930859 -0.034696 4 Cl 0.326581 -0.034696 -0.034696 6.930859 Mulliken atomic charges: 1 1 B 0.564142 2 Cl -0.188047 3 Cl -0.188047 4 Cl -0.188047 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 B 0.564142 2 Cl -0.188047 3 Cl -0.188047 4 Cl -0.188047 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 B 1.305225 2 Cl -0.435073 3 Cl -0.435074 4 Cl -0.435074 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 B 1.305225 2 Cl -0.435073 3 Cl -0.435074 4 Cl -0.435074 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 358.7535 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= -45.5980 YY= -45.5980 ZZ= -40.1536 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8148 YY= -1.8148 ZZ= 3.6296 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -1.9636 ZZZ= 0.0000 XYY= 0.0000 XXY= 1.9636 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -420.9926 YYYY= -420.9926 ZZZZ= -44.3429 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -140.3309 XXZZ= -77.4578 YYZZ= -77.4578 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.384744676318D+01 E-N=-2.535527017764D+02 KE= 4.072880368239D+01 Symmetry A1 KE= 2.895627997877D+01 Symmetry A2 KE= 1.822056835575D+00 Symmetry B1 KE= 6.546967379210D+00 Symmetry B2 KE= 3.403499488827D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1')--O -6.87183 10.58465 2 (A1')--O -0.90308 0.56270 3 (E')--O -0.86223 0.55321 4 (E')--O -0.86223 0.55321 5 (A1')--O -0.53755 1.01783 6 (E')--O -0.46283 0.83575 7 (E')--O -0.46283 0.83575 8 (A2")--O -0.41963 0.79072 9 (E')--O -0.36777 0.92399 10 (E')--O -0.36777 0.92399 11 (E")--O -0.36551 0.91103 12 (E")--O -0.36551 0.91103 13 (A2')--O -0.34594 0.96053 14 (A2")--V -0.09834 1.32580 15 (A1')--V -0.00665 2.09023 16 (E')--V 0.11512 1.81581 17 (E')--V 0.11512 1.81581 Total kinetic energy from orbitals= 4.072880368239D+01 Exact polarizability: 31.876 0.000 31.876 0.000 0.000 5.095 Approx polarizability: 52.689 0.000 52.689 0.000 0.000 5.594 ******************************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 Optimisation Storage needed: 965 in NPA, 1228 in NBO ( 6291389 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 B 1 S Cor( 1S) 2.00000 -6.85188 2 B 1 S Val( 2S) 0.80262 -0.28548 3 B 1 px Val( 2p) 0.51473 -0.06328 4 B 1 py Val( 2p) 0.51473 -0.06328 5 B 1 pz Val( 2p) 0.36576 -0.15710 6 Cl 2 S Val( 3S) 1.94034 -0.80616 7 Cl 2 px Val( 3p) 1.97059 -0.36322 8 Cl 2 py Val( 3p) 1.47837 -0.34947 9 Cl 2 pz Val( 3p) 1.87808 -0.36397 10 Cl 3 S Val( 3S) 1.94034 -0.80616 11 Cl 3 px Val( 3p) 1.60142 -0.35291 12 Cl 3 py Val( 3p) 1.84754 -0.35978 13 Cl 3 pz Val( 3p) 1.87808 -0.36397 14 Cl 4 S Val( 3S) 1.94034 -0.80616 15 Cl 4 px Val( 3p) 1.60142 -0.35291 16 Cl 4 py Val( 3p) 1.84754 -0.35978 17 Cl 4 pz Val( 3p) 1.87808 -0.36397 [ 30 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 0.80215 2.00000 2.19785 0.00000 4.19785 Cl 2 -0.26738 10.00000 7.26738 0.00000 17.26738 Cl 3 -0.26738 10.00000 7.26738 0.00000 17.26738 Cl 4 -0.26738 10.00000 7.26738 0.00000 17.26738 ======================================================================= * Total * 0.00000 32.00000 24.00000 0.00000 56.00000 Natural Population -------------------------------------------------------- Effective Core 30.00000 Core 2.00000 (100.0000% of 2) Valence 24.00000 (100.0000% of 24) Natural Minimal Basis 56.00000 (100.0000% of 56) Natural Rydberg Basis 0.00000 ( 0.0000% of 56) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- B 1 [core]2S( 0.80)2p( 1.40) Cl 2 [core]3S( 1.94)3p( 5.33) Cl 3 [core]3S( 1.94)3p( 5.33) Cl 4 [core]3S( 1.94)3p( 5.33) 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 55.62568 0.37432 1 4 0 8 2 1 0.04 2(2) 1.90 55.62568 0.37432 1 4 0 8 2 1 0.04 3(1) 1.80 55.50376 0.49624 1 3 0 9 0 1 0.04 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 30.00000 Core 2.00000 (100.000% of 2) Valence Lewis 23.50376 ( 97.932% of 24) ================== ============================ Total Lewis 55.50376 ( 99.114% of 56) ----------------------------------------------------- Valence non-Lewis 0.49624 ( 0.886% of 56) Rydberg non-Lewis 0.00000 ( 0.000% of 56) ================== ============================ Total non-Lewis 0.49624 ( 0.886% of 56) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98682) BD ( 1) B 1 -Cl 2 ( 29.19%) 0.5403* B 1 s( 33.33%)p 2.00( 66.67%) 0.0000 -0.5774 0.0000 -0.8165 0.0000 ( 70.81%) 0.8415*Cl 2 s( 10.14%)p 8.86( 89.86%) -0.3184 0.0000 0.9480 0.0000 2. (1.98682) BD ( 1) B 1 -Cl 3 ( 29.19%) 0.5403* B 1 s( 33.33%)p 2.00( 66.67%) 0.0000 -0.5774 -0.7071 0.4082 0.0000 ( 70.81%) 0.8415*Cl 3 s( 10.14%)p 8.86( 89.86%) -0.3184 0.8210 -0.4740 0.0000 3. (1.98682) BD ( 1) B 1 -Cl 4 ( 29.19%) 0.5403* B 1 s( 33.33%)p 2.00( 66.67%) 0.0000 0.5774 -0.7071 -0.4082 0.0000 ( 70.81%) 0.8415*Cl 4 s( 10.14%)p 8.86( 89.86%) 0.3184 0.8210 0.4740 0.0000 4. (2.00000) CR ( 1) B 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 5. (0.36576) LP*( 1) B 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 6. (1.99910) LP ( 1)Cl 2 s( 89.86%)p 0.11( 10.14%) 0.9480 0.0000 0.3184 0.0000 7. (1.97059) LP ( 2)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 1.0000 0.0000 0.0000 8. (1.87808) LP ( 3)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 9. (1.99910) LP ( 1)Cl 3 s( 89.86%)p 0.11( 10.14%) 0.9480 0.2758 -0.1592 0.0000 10. (1.97059) LP ( 2)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.5000 0.8660 0.0000 11. (1.87808) LP ( 3)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 12. (1.99910) LP ( 1)Cl 4 s( 89.86%)p 0.11( 10.14%) 0.9480 -0.2758 -0.1592 0.0000 13. (1.97059) LP ( 2)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 -0.5000 0.8660 0.0000 14. (1.87808) LP ( 3)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 15. (0.04349) BD*( 1) B 1 -Cl 2 ( 70.81%) 0.8415* B 1 s( 33.33%)p 2.00( 66.67%) 0.0000 -0.5774 0.0000 -0.8165 0.0000 ( 29.19%) -0.5403*Cl 2 s( 10.14%)p 8.86( 89.86%) -0.3184 0.0000 0.9480 0.0000 16. (0.04349) BD*( 1) B 1 -Cl 3 ( 70.81%) 0.8415* B 1 s( 33.33%)p 2.00( 66.67%) 0.0000 -0.5774 -0.7071 0.4082 0.0000 ( 29.19%) -0.5403*Cl 3 s( 10.14%)p 8.86( 89.86%) -0.3184 0.8210 -0.4740 0.0000 17. (0.04349) BD*( 1) B 1 -Cl 4 ( 70.81%) 0.8415* B 1 s( 33.33%)p 2.00( 66.67%) 0.0000 0.5774 -0.7071 -0.4082 0.0000 ( 29.19%) -0.5403*Cl 4 s( 10.14%)p 8.86( 89.86%) 0.3184 0.8210 0.4740 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 ======================================================================================== 5. LP*( 1) B 1 -- -- 0.0 0.0 -- -- -- -- 7. LP ( 2)Cl 2 -- -- 90.0 0.0 -- -- -- -- 8. LP ( 3)Cl 2 -- -- 0.0 0.0 -- -- -- -- 10. LP ( 2)Cl 3 -- -- 90.0 60.0 -- -- -- -- 11. LP ( 3)Cl 3 -- -- 0.0 0.0 -- -- -- -- 13. LP ( 2)Cl 4 -- -- 90.0 120.0 -- -- -- -- 14. LP ( 3)Cl 4 -- -- 0.0 0.0 -- -- -- -- 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 / 16. BD*( 1) B 1 -Cl 3 2.27 0.67 0.035 1. BD ( 1) B 1 -Cl 2 / 17. BD*( 1) B 1 -Cl 4 2.27 0.67 0.035 2. BD ( 1) B 1 -Cl 3 / 15. BD*( 1) B 1 -Cl 2 2.27 0.67 0.035 2. BD ( 1) B 1 -Cl 3 / 17. BD*( 1) B 1 -Cl 4 2.27 0.67 0.035 3. BD ( 1) B 1 -Cl 4 / 15. BD*( 1) B 1 -Cl 2 2.27 0.67 0.035 3. BD ( 1) B 1 -Cl 4 / 16. BD*( 1) B 1 -Cl 3 2.27 0.67 0.035 7. LP ( 2)Cl 2 / 16. BD*( 1) B 1 -Cl 3 4.87 0.43 0.041 7. LP ( 2)Cl 2 / 17. BD*( 1) B 1 -Cl 4 4.87 0.43 0.041 8. LP ( 3)Cl 2 / 5. LP*( 1) B 1 27.39 0.21 0.072 10. LP ( 2)Cl 3 / 15. BD*( 1) B 1 -Cl 2 4.87 0.43 0.041 10. LP ( 2)Cl 3 / 17. BD*( 1) B 1 -Cl 4 4.87 0.43 0.041 11. LP ( 3)Cl 3 / 5. LP*( 1) B 1 27.39 0.21 0.072 13. LP ( 2)Cl 4 / 15. BD*( 1) B 1 -Cl 2 4.87 0.43 0.041 13. LP ( 2)Cl 4 / 16. BD*( 1) B 1 -Cl 3 4.87 0.43 0.041 14. LP ( 3)Cl 4 / 5. LP*( 1) B 1 27.39 0.21 0.072 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (BCl3) 1. BD ( 1) B 1 -Cl 2 1.98682 -0.60717 16(g),17(g) 2. BD ( 1) B 1 -Cl 3 1.98682 -0.60717 15(g),17(g) 3. BD ( 1) B 1 -Cl 4 1.98682 -0.60717 15(g),16(g) 4. CR ( 1) B 1 2.00000 -6.85188 5. LP*( 1) B 1 0.36576 -0.15710 6. LP ( 1)Cl 2 1.99910 -0.74913 7. LP ( 2)Cl 2 1.97059 -0.36322 16(v),17(v) 8. LP ( 3)Cl 2 1.87808 -0.36397 5(v) 9. LP ( 1)Cl 3 1.99910 -0.74913 10. LP ( 2)Cl 3 1.97059 -0.36322 15(v),17(v) 11. LP ( 3)Cl 3 1.87808 -0.36397 5(v) 12. LP ( 1)Cl 4 1.99910 -0.74913 13. LP ( 2)Cl 4 1.97059 -0.36322 15(v),16(v) 14. LP ( 3)Cl 4 1.87808 -0.36397 5(v) 15. BD*( 1) B 1 -Cl 2 0.04349 0.06333 16. BD*( 1) B 1 -Cl 3 0.04349 0.06333 17. BD*( 1) B 1 -Cl 4 0.04349 0.06333 ------------------------------- Total Lewis 55.50376 ( 99.1139%) Valence non-Lewis 0.49624 ( 0.8861%) Rydberg non-Lewis 0.00000 ( 0.0000%) ------------------------------- Total unit 1 56.00000 (100.0000%) Charge unit 1 0.00000 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 36 NPrTT= 324 LenC2= 37 LenP2D= 324. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Full mass-weighted force constant matrix: Low frequencies --- -8.7725 -4.0872 -4.0872 -0.0021 0.0050 0.0093 Low frequencies --- 214.1314 214.1321 376.9406 Diagonal vibrational polarizability: 10.1965090 10.1966469 8.2911419 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' A2" Frequencies -- 214.1314 214.1321 376.9406 Red. masses -- 31.0005 31.0005 11.7756 Frc consts -- 0.8375 0.8375 0.9858 IR Inten -- 3.9341 3.9343 43.7751 Atom AN X Y Z X Y Z X Y Z 1 5 -0.41 0.00 0.00 0.00 0.41 0.00 0.00 0.00 0.98 2 17 0.57 0.00 0.00 0.00 0.48 0.00 0.00 0.00 -0.10 3 17 -0.22 0.46 0.00 -0.46 -0.31 0.00 0.00 0.00 -0.10 4 17 -0.22 -0.46 0.00 0.46 -0.31 0.00 0.00 0.00 -0.10 4 5 6 A1' E' E' Frequencies -- 417.3773 939.4693 939.4699 Red. masses -- 34.9689 12.3061 12.3061 Frc consts -- 3.5891 6.3993 6.3993 IR Inten -- 0.0000 258.6856 258.6884 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.97 0.00 0.00 0.00 0.97 0.00 2 17 0.00 0.58 0.00 -0.01 0.00 0.00 0.00 -0.19 0.00 3 17 0.50 -0.29 0.00 -0.15 0.08 0.00 0.08 -0.06 0.00 4 17 -0.50 -0.29 0.00 -0.15 -0.08 0.00 -0.08 -0.06 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 -- 652.16480 652.164801304.32959 X -0.43245 0.90166 0.00000 Y 0.90166 0.43245 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 6. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.13281 0.13281 0.06640 Rotational constants (GHZ): 2.76731 2.76731 1.38365 Zero-point vibrational energy 18551.2 (Joules/Mol) 4.43385 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 308.09 308.09 542.33 600.51 1351.69 (Kelvin) 1351.69 Zero-point correction= 0.007066 (Hartree/Particle) Thermal correction to Energy= 0.011694 Thermal correction to Enthalpy= 0.012639 Thermal correction to Gibbs Free Energy= -0.020912 Sum of electronic and zero-point Energies= -69.432215 Sum of electronic and thermal Energies= -69.427587 Sum of electronic and thermal Enthalpies= -69.426642 Sum of electronic and thermal Free Energies= -69.460193 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 7.338 13.449 70.613 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.158 Rotational 0.889 2.981 24.248 Vibrational 5.561 7.487 6.207 Vibration 1 0.644 1.819 2.008 Vibration 2 0.644 1.819 2.008 Vibration 3 0.747 1.519 1.051 Vibration 4 0.780 1.432 0.901 Q Log10(Q) Ln(Q) Total Bot 0.415726D+10 9.618808 22.148123 Total V=0 0.739326D+13 12.868836 29.631590 Vib (Bot) 0.190718D-02 -2.719608 -6.262129 Vib (Bot) 1 0.925995D+00 -0.033391 -0.076887 Vib (Bot) 2 0.925992D+00 -0.033393 -0.076890 Vib (Bot) 3 0.480689D+00 -0.318135 -0.732534 Vib (Bot) 4 0.421539D+00 -0.375162 -0.863844 Vib (V=0) 0.339172D+01 0.530420 1.221338 Vib (V=0) 1 0.155236D+01 0.190993 0.439778 Vib (V=0) 2 0.155236D+01 0.190992 0.439776 Vib (V=0) 3 0.119359D+01 0.076854 0.176963 Vib (V=0) 4 0.115398D+01 0.062200 0.143220 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.490534D+08 7.690669 17.708421 Rotational 0.444371D+05 4.647746 10.701831 ***** 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 0.000000000 0.000000000 0.000118204 3 17 0.000102367 0.000000000 -0.000059102 4 17 -0.000102367 0.000000000 -0.000059102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118204 RMS 0.000059102 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 B 2 Cl 1 0.000118( 1) 3 Cl 1 0.000118( 2) 2 0.000000( 4) 4 Cl 1 0.000118( 3) 2 0.000000( 5) 3 0.000000( 6) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000118204 RMS 0.000083583 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: B1 B2 B3 A1 A2 B1 0.21184 B2 0.00935 0.21184 B3 0.00935 0.00935 0.21184 A1 0.02906 0.00000 -0.02906 0.28387 A2 0.02906 -0.02906 0.00000 0.14236 0.28387 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.05568 Eigenvalues --- 0.05568 0.12988 0.19169 0.21412 0.23053 Eigenvalues --- 0.43703 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 3.52608 0.00012 0.00000 0.00051 0.00051 3.52659 B2 3.52608 0.00012 0.00000 0.00051 0.00051 3.52659 B3 3.52608 0.00012 0.00000 0.00051 0.00051 3.52659 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000118 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.000513 0.001800 YES RMS Displacement 0.000363 0.001200 YES Predicted change in Energy=-9.091242D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.8659 -DE/DX = 0.0001 ! ! B2 1.8659 -DE/DX = 0.0001 ! ! B3 1.8659 -DE/DX = 0.0001 ! ! A1 120.0 -DE/DX = 0.0 ! ! A2 120.0 -DE/DX = 0.0 ! ! D1 180.0 -DE/DX = 0.0 ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|LANL2MB|B1Cl3|PCUSER|14-Mar-2010|1||# freq b3 lyp/lanl2mb pop=(nbo,full) geom=connectivity||BCl3 Optimisation||0,1|B |Cl,1,B1|Cl,1,B2,2,A1|Cl,1,B3,2,A2,3,D1,0||B1=1.865922|B2=1.86592213|B 3=1.86592213|A1=119.99999775|A2=119.99999775|D1=180.||Version=IA32W-G0 3RevE.01|State=1-A1'|HF=-69.4392811|RMSD=5.061e-009|RMSF=5.910e-005|Ze roPoint=0.0070658|Thermal=0.0116944|Dipole=0.,0.,0.|DipoleDeriv=1.6233 925,0.,0.,0.,0.6688791,0.,0.,0.,1.6234027,-0.3024886,0.,0.,0.,-0.22296 1,0.,0.,0.,-0.7797684,-0.6604502,0.,0.2066659,0.,-0.22296,0.,0.2066665 ,0.,-0.4218129,-0.6604502,0.,-0.2066659,0.,-0.22296,0.,-0.2066665,0.,- 0.4218129|Polar=31.8761653,0.,5.0945669,0.,0.,31.8758182|PG=D03H [O(B1 ),3C2(Cl1)]|NImag=0||0.31228883,0.,0.05357434,0.,0.,0.31228946,-0.0199 7249,0.,0.,0.02279815,0.,-0.01785819,0.,0.,0.00593799,0.,0.,-0.1882201 5,0.,0.,0.21184003,-0.14615820,0.,0.07285335,-0.00141244,0.,0.00397289 ,0.16457956,0.,-0.01785813,0.,0.,0.00596010,0.,0.,0.00593799,0.0728535 7,0.,-0.06203453,0.01403679,0.,-0.01181033,-0.08185754,0.,0.07005863,- 0.14615821,0.,-0.07285334,-0.00141244,0.,-0.00397289,-0.01700928,0.,-0 .00503195,0.16457957,0.,-0.01785813,0.,0.,0.00596010,0.,0.,0.00596010, 0.,0.,0.00593799,-0.07285356,0.,-0.06203452,-0.01403679,0.,-0.01181033 ,0.00503195,0.,0.00378651,0.08185753,0.,0.07005862||0.,0.,0.,0.,0.,-0. 00011820,-0.00010237,0.,0.00005910,0.00010237,0.,0.00005910|||@ IF THE FACTS DO NOT CONFORM TO THE THEORY, THEY MUST BE DISPOSED OF. Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Sun Mar 14 13:44:13 2010.