Entering Link 1 = C:\G03W\l1.exe PID= 3812. 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\BCl3 final optimisation freq.chk ---------------------------------------------- # freq b3lyp/lanl2mb pop=nbo 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=2,8=2,9=2,10=2,18=1,28=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ---------------------- brian wilson BCl3 freq ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0. 0. 0. Cl 0. 1.86624 0. Cl 1.61621 -0.93312 0. Cl -1.61621 -0.93312 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 1.866236 0.000000 3 17 0 1.616208 -0.933118 0.000000 4 17 0 -1.616208 -0.933118 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 Cl 1.866236 0.000000 3 Cl 1.866236 3.232416 0.000000 4 Cl 1.866236 3.232416 3.232416 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 1.866236 0.000000 3 17 0 1.616208 -0.933118 0.000000 4 17 0 -1.616208 -0.933118 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7663774 2.7663774 1.3831887 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 53.8383867901 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) = -69.4392812104 A.U. after 9 cycles Convg = 0.5043D-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= 7.45D-16 Conv= 1.00D-12. Inverted reduced A of dimension 41 with in-core refinement. Isotropic polarizability for W= 0.000000 22.96 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 -- -6.87184 -0.90299 -0.86218 -0.86218 -0.53753 Alpha occ. eigenvalues -- -0.46278 -0.46278 -0.41956 -0.36775 -0.36775 Alpha occ. eigenvalues -- -0.36549 -0.36549 -0.34594 Alpha virt. eigenvalues -- -0.09837 -0.00687 0.11494 0.11494 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.456167 0.326502 0.326502 0.326502 2 Cl 0.326502 6.930916 -0.034655 -0.034655 3 Cl 0.326502 -0.034655 6.930916 -0.034655 4 Cl 0.326502 -0.034655 -0.034655 6.930916 Mulliken atomic charges: 1 1 B 0.564326 2 Cl -0.188109 3 Cl -0.188109 4 Cl -0.188109 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 B 0.564326 2 Cl -0.188109 3 Cl -0.188109 4 Cl -0.188109 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 B 1.305234 2 Cl -0.435076 3 Cl -0.435078 4 Cl -0.435078 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 B 1.305234 2 Cl -0.435076 3 Cl -0.435078 4 Cl -0.435078 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 358.8431 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= -45.5990 YY= -45.5990 ZZ= -40.1540 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8150 YY= -1.8150 ZZ= 3.6300 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -1.9631 ZZZ= 0.0000 XYY= 0.0000 XXY= 1.9631 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -421.1139 YYYY= -421.1139 ZZZZ= -44.3435 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -140.3713 XXZZ= -77.4799 YYZZ= -77.4799 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.383838679013D+01 E-N=-2.535352012864D+02 KE= 4.072844713149D+01 Symmetry A1 KE= 2.895613906098D+01 Symmetry A2 KE= 1.822025082959D+00 Symmetry B1 KE= 6.546700089140D+00 Symmetry B2 KE= 3.403582898410D+00 Exact polarizability: 31.889 0.000 31.888 0.000 0.000 5.095 Approx polarizability: 52.717 0.000 52.717 0.000 0.000 5.595 ******************************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: brian wilson BCl3 freq 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 -6.85191 2 B 1 S Val( 2S) 0.80284 -0.28561 3 B 1 px Val( 2p) 0.51458 -0.06332 4 B 1 py Val( 2p) 0.51458 -0.06332 5 B 1 pz Val( 2p) 0.36555 -0.15708 6 Cl 2 S Val( 3S) 1.94041 -0.80617 7 Cl 2 px Val( 3p) 1.97060 -0.36320 8 Cl 2 py Val( 3p) 1.47832 -0.34947 9 Cl 2 pz Val( 3p) 1.87815 -0.36395 10 Cl 3 S Val( 3S) 1.94041 -0.80617 11 Cl 3 px Val( 3p) 1.60139 -0.35290 12 Cl 3 py Val( 3p) 1.84753 -0.35977 13 Cl 3 pz Val( 3p) 1.87815 -0.36395 14 Cl 4 S Val( 3S) 1.94041 -0.80617 15 Cl 4 px Val( 3p) 1.60139 -0.35290 16 Cl 4 py Val( 3p) 1.84753 -0.35977 17 Cl 4 pz Val( 3p) 1.87815 -0.36395 [ 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 0.80246 2.00000 2.19754 0.00000 4.19754 Cl 2 -0.26749 10.00000 7.26749 0.00000 17.26749 Cl 3 -0.26749 10.00000 7.26749 0.00000 17.26749 Cl 4 -0.26749 10.00000 7.26749 0.00000 17.26749 ======================================================================= * 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( 1.39) 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 55.62576 0.37424 1 4 0 8 2 1 0.04 2(2) 1.90 55.62576 0.37424 1 4 0 8 2 1 0.04 3(1) 1.80 55.50392 0.49608 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 23.50392 ( 97.933% of 24) ================== ============================ Total Lewis 55.50392 ( 99.114% of 56) ----------------------------------------------------- Valence non-Lewis 0.49608 ( 0.886% of 56) Rydberg non-Lewis 0.00000 ( 0.000% of 56) ================== ============================ Total non-Lewis 0.49608 ( 0.886% of 56) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98679) BD ( 1) B 1 -Cl 2 ( 29.19%) 0.5402* 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( 10.13%)p 8.87( 89.87%) -0.3182 0.0000 0.9480 0.0000 2. (1.98679) BD ( 1) B 1 -Cl 3 ( 29.19%) 0.5402* 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( 10.13%)p 8.87( 89.87%) -0.3182 0.8210 -0.4740 0.0000 3. (1.98679) BD ( 1) B 1 -Cl 4 ( 29.19%) 0.5402* 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( 10.13%)p 8.87( 89.87%) 0.3182 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. (0.36555) LP*( 1) B 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 6. (1.99909) LP ( 1)Cl 2 s( 89.87%)p 0.11( 10.13%) 0.9480 0.0000 0.3182 0.0000 7. (1.97060) LP ( 2)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 1.0000 0.0000 0.0000 8. (1.87815) LP ( 3)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 9. (1.99909) LP ( 1)Cl 3 s( 89.87%)p 0.11( 10.13%) 0.9480 0.2756 -0.1591 0.0000 10. (1.97060) LP ( 2)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.5000 0.8660 0.0000 11. (1.87815) LP ( 3)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 12. (1.99909) LP ( 1)Cl 4 s( 89.87%)p 0.11( 10.13%) 0.9480 -0.2756 -0.1591 0.0000 13. (1.97060) LP ( 2)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 -0.5000 0.8660 0.0000 14. (1.87815) LP ( 3)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 15. (0.04351) 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%) -0.5402*Cl 2 s( 10.13%)p 8.87( 89.87%) -0.3182 0.0000 0.9480 0.0000 16. (0.04351) 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%) -0.5402*Cl 3 s( 10.13%)p 8.87( 89.87%) -0.3182 0.8210 -0.4740 0.0000 17. (0.04351) 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%) -0.5402*Cl 4 s( 10.13%)p 8.87( 89.87%) 0.3182 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 27.36 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 27.36 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 27.36 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 1.98679 -0.60701 16(g),17(g) 2. BD ( 1) B 1 -Cl 3 1.98679 -0.60701 15(g),17(g) 3. BD ( 1) B 1 -Cl 4 1.98679 -0.60701 15(g),16(g) 4. CR ( 1) B 1 2.00000 -6.85191 5. LP*( 1) B 1 0.36555 -0.15708 6. LP ( 1)Cl 2 1.99909 -0.74919 7. LP ( 2)Cl 2 1.97060 -0.36320 16(v),17(v) 8. LP ( 3)Cl 2 1.87815 -0.36395 5(v) 9. LP ( 1)Cl 3 1.99909 -0.74919 10. LP ( 2)Cl 3 1.97060 -0.36320 15(v),17(v) 11. LP ( 3)Cl 3 1.87815 -0.36395 5(v) 12. LP ( 1)Cl 4 1.99909 -0.74919 13. LP ( 2)Cl 4 1.97060 -0.36320 15(v),16(v) 14. LP ( 3)Cl 4 1.87815 -0.36395 5(v) 15. BD*( 1) B 1 -Cl 2 0.04351 0.06313 16. BD*( 1) B 1 -Cl 3 0.04351 0.06313 17. BD*( 1) B 1 -Cl 4 0.04351 0.06313 ------------------------------- Total Lewis 55.50392 ( 99.1141%) Valence non-Lewis 0.49608 ( 0.8859%) 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 --- -6.8938 -0.0058 -0.0021 0.0121 3.5486 3.5486 Low frequencies --- 214.1177 214.1183 377.1632 Diagonal vibrational polarizability: 10.2030120 10.2031488 8.2832794 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 -- 214.1177 214.1183 377.1632 Red. masses -- 31.0036 31.0036 11.7756 Frc consts -- 0.8375 0.8375 0.9869 IR Inten -- 3.9279 3.9280 43.7853 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 -- 417.0682 938.8745 938.8752 Red. masses -- 34.9689 12.3056 12.3056 Frc consts -- 3.5838 6.3910 6.3910 IR Inten -- 0.0000 258.6824 258.6852 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 -- 652.38431 652.384311304.76862 X 0.86824 0.49614 0.00000 Y -0.49614 0.86824 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) 0.13277 0.13277 0.06638 Rotational constants (GHZ): 2.76638 2.76638 1.38319 Zero-point vibrational energy 18543.4 (Joules/Mol) 4.43198 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 308.07 308.07 542.65 600.07 1350.83 (Kelvin) 1350.83 Zero-point correction= 0.007063 (Hartree/Particle) Thermal correction to Energy= 0.011692 Thermal correction to Enthalpy= 0.012636 Thermal correction to Gibbs Free Energy= -0.020916 Sum of electronic and zero-point Energies= -69.432218 Sum of electronic and thermal Energies= -69.427589 Sum of electronic and thermal Enthalpies= -69.426645 Sum of electronic and thermal Free Energies= -69.460197 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 7.337 13.451 70.615 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.158 Rotational 0.889 2.981 24.249 Vibrational 5.559 7.489 6.208 Vibration 1 0.644 1.819 2.008 Vibration 2 0.644 1.819 2.008 Vibration 3 0.748 1.519 1.051 Vibration 4 0.780 1.433 0.902 Q Log10(Q) Ln(Q) Total Bot 0.417312D+10 9.620461 22.151930 Total V=0 0.739816D+13 12.869124 29.632252 Vib (Bot) 0.191349D-02 -2.718174 -6.258826 Vib (Bot) 1 0.926059D+00 -0.033361 -0.076817 Vib (Bot) 2 0.926057D+00 -0.033363 -0.076820 Vib (Bot) 3 0.480331D+00 -0.318459 -0.733279 Vib (Bot) 4 0.421950D+00 -0.374739 -0.862868 Vib (V=0) 0.339226D+01 0.530489 1.221495 Vib (V=0) 1 0.155242D+01 0.191009 0.439814 Vib (V=0) 2 0.155242D+01 0.191008 0.439813 Vib (V=0) 3 0.119334D+01 0.076764 0.176755 Vib (V=0) 4 0.115425D+01 0.062300 0.143450 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.490534D+08 7.690669 17.708421 Rotational 0.444596D+05 4.647965 10.702336 ***** 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 -0.000018486 0.000000000 3 17 -0.000016010 0.000009243 0.000000000 4 17 0.000016010 0.000009243 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018486 RMS 0.000009243 ------------------------------------------------------------------------ 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 0.000000( 2) -0.000018( 6) 0.000000( 10) 3 Cl -0.000016( 3) 0.000009( 7) 0.000000( 11) 4 Cl 0.000016( 4) 0.000009( 8) 0.000000( 12) ------------------------------------------------------------------------ Internal Forces: Max 0.000018486 RMS 0.000009243 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 0.31191 Y1 0.00000 0.31191 Z1 0.00000 0.00000 0.05364 X2 -0.01999 0.00000 0.00000 0.02281 Y2 0.00000 -0.18795 0.00000 0.00000 0.21153 Z2 0.00000 0.00000 -0.01788 0.00000 0.00000 X3 -0.14596 0.07273 0.00000 -0.00141 0.00397 Y3 0.07273 -0.06198 0.00000 0.01402 -0.01179 Z3 0.00000 0.00000 -0.01788 0.00000 0.00000 X4 -0.14596 -0.07273 0.00000 -0.00141 -0.00397 Y4 -0.07273 -0.06198 0.00000 -0.01402 -0.01179 Z4 0.00000 0.00000 -0.01788 0.00000 0.00000 Z2 X3 Y3 Z3 X4 Z2 0.00597 X3 0.00000 0.16435 Y3 0.00000 -0.08172 0.06999 Z3 0.00595 0.00000 0.00000 0.00597 X4 0.00000 -0.01698 -0.00503 0.00000 0.16435 Y4 0.00000 0.00503 0.00378 0.00000 0.08172 Z4 0.00595 0.00000 0.00000 0.00595 0.00000 Y4 Z4 Y4 0.06999 Z4 0.00000 0.00597 Eigenvalues --- 0.05439 0.05439 0.07117 0.23019 0.49196 Eigenvalues --- 0.49196 Angle between quadratic step and forces= 0.00 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 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 3.52667 -0.00002 0.00000 -0.00008 -0.00008 3.52659 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 3.05419 -0.00002 0.00000 -0.00007 -0.00007 3.05412 Y3 -1.76334 0.00001 0.00000 0.00004 0.00004 -1.76330 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 -3.05419 0.00002 0.00000 0.00007 0.00007 -3.05412 Y4 -1.76334 0.00001 0.00000 0.00004 0.00004 -1.76330 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000080 0.001800 YES RMS Displacement 0.000040 0.001200 YES Predicted change in Energy=-2.226933D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|LANL2MB|B1Cl3|PCUSER|09-Mar-2011|0||# freq b3 lyp/lanl2mb pop=nbo geom=connectivity||brian wilson BCl3 freq||0,1|B,0 .,0.,0.|Cl,0.0000001073,1.866236,0.|Cl,1.6162077318,-0.9331180929,0.|C l,-1.6162078391,-0.9331179071,0.||Version=IA32W-G03RevE.01|State=1-A1' |HF=-69.4392812|RMSD=5.043e-009|RMSF=9.243e-006|ZeroPoint=0.0070628|Th ermal=0.0116918|Dipole=0.,0.,0.|DipoleDeriv=1.6233681,0.,0.,0.,1.62337 82,0.,0.,0.,0.6689567,-0.3025239,0.,0.,0.,-0.7797168,0.,0.,0.,-0.22298 69,-0.6604203,0.2066283,0.,0.2066289,-0.4218264,0.,0.,0.,-0.2229859,-0 .6604204,-0.2066283,0.,-0.2066288,-0.4218264,0.,0.,0.,-0.2229859|Polar =31.888726,0.,31.8883785,0.,0.,5.0954247|PG=D03H [O(B1),3C2(Cl1)]|NIma g=0||0.31191327,0.,0.31191390,0.,0.,0.05363764,-0.01999420,0.,0.,0.022 81133,0.,-0.18794807,0.,0.00000001,0.21153059,0.,0.,-0.01787929,0.,0., 0.00597087,-0.14595956,0.07272613,0.,-0.00140817,0.00396526,0.,0.16435 077,0.07272635,-0.06198280,0.,0.01401945,-0.01179165,0.,-0.08171784,0. 06999115,0.,0.,-0.01787923,0.,0.,0.00595421,0.,0.,0.00597087,-0.145959 58,-0.07272613,0.,-0.00140817,-0.00396527,0.,-0.01698339,-0.00502709,0 .,0.16435079,-0.07272634,-0.06198278,0.,-0.01401945,-0.01179165,0.,0.0 0502709,0.00378357,0.,0.08171783,0.06999114,0.,0.,-0.01787923,0.,0.,0. 00595421,0.,0.,0.00595421,0.,0.,0.00597087||0.,0.,0.,0.,0.00001849,0., 0.00001601,-0.00000924,0.,-0.00001601,-0.00000924,0.|||@ The lyf so short, the craft so long to lerne. -- Chaucer Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Wed Mar 09 16:39:57 2011.