Entering Link 1 = C:\G09W\l1.exe PID= 1768. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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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 09, Revision A.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 05-Feb-2010 ****************************************** %chk=H:\Comp. Labs\Mod 2\hiren_bcl3_opt.chk ------------------------------------- # opt b3lyp/lanl2mb geom=connectivity ------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=6,6=2,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=6,6=2,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------- BCl3 optimisation ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0. 0. 0. Cl 0. 1.87 0. Cl -1.6195 -0.935 0. Cl 1.6195 -0.935 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.87 estimate D2E/DX2 ! ! R2 R(1,3) 1.87 estimate D2E/DX2 ! ! R3 R(1,4) 1.87 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.9995 estimate D2E/DX2 ! ! A2 A(2,1,4) 119.9995 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.001 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. 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 1.870000 0.000000 3 17 0 -1.619500 -0.935000 0.000000 4 17 0 1.619500 -0.935000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 Cl 1.870000 0.000000 3 Cl 1.870028 3.238951 0.000000 4 Cl 1.870028 3.238951 3.239000 0.000000 Stoichiometry BCl3 Framework group C2V[C2(BCl),SGV(Cl2)] Deg. of freedom 3 Full point group C2V NOp 4 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 0.000000 1.870000 3 17 0 0.000000 1.619500 -0.935000 4 17 0 0.000000 -1.619500 -0.935000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7552521 2.7551415 1.3775984 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 3 symmetry adapted basis functions of B1 symmetry. There are 5 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 53.7294800273 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.33D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 36 NPrTT= 324 LenC2= 37 LenP2D= 312. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 17 RedAO= T NBF= 8 1 3 5 NBsUse= 17 1.00D-06 NBFU= 8 1 3 5 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= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A2) (B2) Virtual (B1) (A1) (B2) (A1) 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 ints in memory in canonical form, NReq=917305. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -69.4392731351 A.U. after 10 cycles Convg = 0.6211D-08 -V/T = 2.7051 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (A2) (B2) Virtual (B1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -6.87187 -0.90195 -0.86158 -0.86157 -0.53735 Alpha occ. eigenvalues -- -0.46219 -0.46219 -0.41878 -0.36751 -0.36751 Alpha occ. eigenvalues -- -0.36527 -0.36527 -0.34590 Alpha virt. eigenvalues -- -0.09882 -0.00948 0.11280 0.11280 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.456809 0.325559 0.325550 0.325550 2 Cl 0.325559 6.931603 -0.034165 -0.034165 3 Cl 0.325550 -0.034165 6.931626 -0.034161 4 Cl 0.325550 -0.034165 -0.034161 6.931626 Mulliken atomic charges: 1 1 B 0.566531 2 Cl -0.188833 3 Cl -0.188849 4 Cl -0.188849 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.566531 2 Cl -0.188833 3 Cl -0.188849 4 Cl -0.188849 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 359.9236 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.1591 YY= -45.6104 ZZ= -45.6101 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.6341 YY= -1.8172 ZZ= -1.8169 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.9558 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0001 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.9565 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -44.3511 YYYY= -422.5834 ZZZZ= -422.5679 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -77.7473 XXZZ= -77.7447 YYZZ= -140.8589 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.372948002729D+01 E-N=-2.533248309050D+02 KE= 4.072420679874D+01 Symmetry A1 KE= 2.895448196064D+01 Symmetry A2 KE= 1.821643032549D+00 Symmetry B1 KE= 3.404591186341D+00 Symmetry B2 KE= 6.543490619205D+00 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 36 NPrTT= 324 LenC2= 37 LenP2D= 312. LDataN: DoStor=T MaxTD1= 4 Len= 56 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000000000 -0.000005384 0.000000000 2 17 0.000000000 -0.001668135 0.000000000 3 17 0.001431821 0.000836760 0.000000000 4 17 -0.001431821 0.000836760 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001668135 RMS 0.000830826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001668135 RMS 0.001087836 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.21296 R2 0.00000 0.21295 R3 0.00000 0.00000 0.21295 A1 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.25000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.25000 D1 0.00000 0.00230 Eigenvalues --- 0.00230 0.21295 0.21295 0.21296 0.25000 Eigenvalues --- 0.250001000.00000 RFO step: Lambda=-3.88991833D-05 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00510770 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.35D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.53379 -0.00167 0.00000 -0.00783 -0.00783 3.52596 R2 3.53384 -0.00166 0.00000 -0.00779 -0.00779 3.52605 R3 3.53384 -0.00166 0.00000 -0.00779 -0.00779 3.52605 A1 2.09439 -0.00001 0.00000 -0.00004 -0.00004 2.09435 A2 2.09439 -0.00001 0.00000 -0.00004 -0.00004 2.09435 A3 2.09441 0.00002 0.00000 0.00008 0.00008 2.09450 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001668 0.000450 NO RMS Force 0.001088 0.000300 NO Maximum Displacement 0.007883 0.001800 NO RMS Displacement 0.005108 0.001200 NO Predicted change in Energy=-1.944959D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 -0.000027 0.000000 2 17 0 0.000000 1.865828 0.000000 3 17 0 -1.615970 -0.932901 0.000000 4 17 0 1.615970 -0.932901 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 Cl 1.865856 0.000000 3 Cl 1.865908 3.231755 0.000000 4 Cl 1.865908 3.231755 3.231940 0.000000 Stoichiometry BCl3 Framework group C2V[C2(BCl),SGV(Cl2)] Deg. of freedom 3 Full point group C2V NOp 4 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 -0.000033 2 17 0 0.000000 0.000000 1.865823 3 17 0 0.000000 1.615970 -0.932906 4 17 0 0.000000 -1.615970 -0.932906 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7676133 2.7671911 1.3837011 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 3 symmetry adapted basis functions of B1 symmetry. There are 5 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 53.8483582548 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.33D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 36 NPrTT= 324 LenC2= 37 LenP2D= 312. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 17 RedAO= T NBF= 8 1 3 5 NBsUse= 17 1.00D-06 NBFU= 8 1 3 5 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (A2) (B2) Virtual (B1) (A1) (B2) (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 ints in memory in canonical form, NReq=917305. SCF Done: E(RB3LYP) = -69.4392912440 A.U. after 7 cycles Convg = 0.8340D-08 -V/T = 2.7049 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 36 NPrTT= 324 LenC2= 37 LenP2D= 312. LDataN: DoStor=T MaxTD1= 4 Len= 56 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000000000 -0.000009773 0.000000000 2 17 0.000000000 0.000122775 0.000000000 3 17 -0.000104509 -0.000056501 0.000000000 4 17 0.000104509 -0.000056501 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000122775 RMS 0.000060138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000122775 RMS 0.000078715 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.81D-05 DEPred=-1.94D-05 R= 9.31D-01 SS= 1.41D+00 RLast= 1.35D-02 DXNew= 5.0454D-01 4.0539D-02 Trust test= 9.31D-01 RLast= 1.35D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.21834 R2 0.00520 0.21798 R3 0.00520 0.00503 0.21798 A1 -0.00017 -0.00017 -0.00017 0.25000 A2 -0.00017 -0.00017 -0.00017 0.00000 0.25000 A3 0.00033 0.00033 0.00033 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.24999 D1 0.00000 0.00230 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.21295 0.21295 0.22837 0.25000 Eigenvalues --- 0.250011000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.06677. Iteration 1 RMS(Cart)= 0.00034164 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.38D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.52596 0.00012 0.00052 0.00001 0.00053 3.52649 R2 3.52605 0.00012 0.00052 0.00000 0.00052 3.52657 R3 3.52605 0.00012 0.00052 0.00000 0.00052 3.52657 A1 2.09435 0.00000 0.00000 -0.00002 -0.00001 2.09433 A2 2.09435 0.00000 0.00000 -0.00002 -0.00001 2.09433 A3 2.09450 0.00001 -0.00001 0.00003 0.00003 2.09452 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.000506 0.001800 YES RMS Displacement 0.000342 0.001200 YES Predicted change in Energy=-9.490157D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8659 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.8659 -DE/DX = 0.0001 ! ! R3 R(1,4) 1.8659 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 119.9971 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.9971 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.0057 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 -0.000027 0.000000 2 17 0 0.000000 1.865828 0.000000 3 17 0 -1.615970 -0.932901 0.000000 4 17 0 1.615970 -0.932901 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 Cl 1.865856 0.000000 3 Cl 1.865908 3.231755 0.000000 4 Cl 1.865908 3.231755 3.231940 0.000000 Stoichiometry BCl3 Framework group C2V[C2(BCl),SGV(Cl2)] Deg. of freedom 3 Full point group C2V NOp 4 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 -0.000033 2 17 0 0.000000 0.000000 1.865823 3 17 0 0.000000 1.615970 -0.932906 4 17 0 0.000000 -1.615970 -0.932906 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7676133 2.7671911 1.3837011 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A2) (B2) Virtual (B1) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -6.87183 -0.90309 -0.86224 -0.86223 -0.53755 Alpha occ. eigenvalues -- -0.46283 -0.46283 -0.41964 -0.36778 -0.36777 Alpha occ. eigenvalues -- -0.36552 -0.36551 -0.34594 Alpha virt. eigenvalues -- -0.09833 -0.00663 0.11513 0.11514 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.456106 0.326598 0.326584 0.326584 2 Cl 0.326598 6.930843 -0.034706 -0.034706 3 Cl 0.326584 -0.034706 6.930862 -0.034689 4 Cl 0.326584 -0.034706 -0.034689 6.930862 Mulliken atomic charges: 1 1 B 0.564129 2 Cl -0.188029 3 Cl -0.188050 4 Cl -0.188050 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.564129 2 Cl -0.188029 3 Cl -0.188050 4 Cl -0.188050 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 358.7445 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= -40.1535 YY= -45.5982 ZZ= -45.5977 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.6296 YY= -1.8151 ZZ= -1.8145 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.9627 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0001 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.9641 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -44.3428 YYYY= -421.0075 ZZZZ= -420.9522 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -77.4604 XXZZ= -77.4508 YYZZ= -140.3276 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.384835825475D+01 E-N=-2.535544584040D+02 KE= 4.072883984175D+01 Symmetry A1 KE= 2.895633164981D+01 Symmetry A2 KE= 1.822052831131D+00 Symmetry B1 KE= 3.403498412015D+00 Symmetry B2 KE= 6.546956948792D+00 1|1|UNPC-CH-LAPTOP-17|FOpt|RB3LYP|LANL2MB|B1Cl3|HMB07|05-Feb-2010|0||# opt b3lyp/lanl2mb geom=connectivity||BCl3 optimisation||0,1|B,0.,-0.0 000273436,0.|Cl,0.,1.8658283635,0.|Cl,-1.6159701353,-0.93290051,0.|Cl, 1.6159701353,-0.93290051,0.||Version=IA32W-G09RevA.02|State=1-A1|HF=-6 9.4392912|RMSD=8.340e-009|RMSF=6.014e-005|Dipole=0.,0.0000057,0.|Quadr upole=-1.3494583,-1.3490637,2.698522,0.,0.,0.|PG=C02V [C2(B1Cl1),SGV(C l2)]||@ There are more things in heaven and earth, Horatio, than are dreamt of in your philosophy. -- Hamlet, Act I, Scene 5 The chemist is a guest at the physicist's table and frequently dines well. -- Richard Bersohn Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 05 17:13:10 2010.