Entering Link 1 = C:\G09W\l1.exe PID= 3960. 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 08-Feb-2010 ****************************************** %chk=F:\y3 comp labs\mod2\BH3BCl3\csy07BCl3optfreq.chk ------------------------------------------ # opt freq 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 opt+freq ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0. 0. 0. Cl -1.61947 -0.935 0. Cl 1.61947 -0.935 0. Cl 0. 1.87 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) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 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 -1.619468 -0.935000 0.000000 3 17 0 1.619468 -0.935000 0.000000 4 17 0 0.000000 1.870000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 Cl 1.870000 0.000000 3 Cl 1.870000 3.238935 0.000000 4 Cl 1.870000 3.238935 3.238935 0.000000 Stoichiometry BCl3 Framework group D3H[O(B),3C2(Cl)] Deg. of freedom 1 Full point group D3H NOp 12 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 1.870000 0.000000 3 17 0 -1.619468 -0.935000 0.000000 4 17 0 1.619468 -0.935000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7552521 2.7552521 1.3776260 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 53.7300191984 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=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= 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') (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 ints in memory in canonical form, NReq=917337. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -69.4392634497 A.U. after 9 cycles Convg = 0.4712D-08 -V/T = 2.7051 ********************************************************************** 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 -- -6.87187 -0.90196 -0.86158 -0.86158 -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 -0.00947 0.11281 0.11281 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.456810 0.325558 0.325558 0.325558 2 Cl 0.325558 6.931612 -0.034166 -0.034166 3 Cl 0.325558 -0.034166 6.931612 -0.034166 4 Cl 0.325558 -0.034166 -0.034166 6.931612 Mulliken atomic charges: 1 1 B 0.566515 2 Cl -0.188838 3 Cl -0.188838 4 Cl -0.188838 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.566515 2 Cl -0.188838 3 Cl -0.188838 4 Cl -0.188838 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 359.9182 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= -45.6102 YY= -45.6102 ZZ= -40.1591 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8170 YY= -1.8170 ZZ= 3.6341 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -1.9564 ZZZ= 0.0000 XYY= 0.0000 XXY= 1.9564 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -422.5686 YYYY= -422.5686 ZZZZ= -44.3511 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -140.8562 XXZZ= -77.7447 YYZZ= -77.7447 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.373001919838D+01 E-N=-2.533258763783D+02 KE= 4.072422730317D+01 Symmetry A1 KE= 2.895447969989D+01 Symmetry A2 KE= 1.821646782575D+00 Symmetry B1 KE= 6.543516624238D+00 Symmetry B2 KE= 3.404584196468D+00 12 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 0.000000000 0.000000000 2 17 0.001421450 0.000820674 0.000000000 3 17 -0.001421450 0.000820674 0.000000000 4 17 0.000000000 -0.001641349 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001641349 RMS 0.000820674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001641349 RMS 0.001074515 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 0.21296 R3 0.00000 0.00000 0.21296 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 0.21296 0.21296 0.21296 0.25000 Eigenvalues --- 0.250001000.00000 RFO step: Lambda=-3.79507540D-05 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00504467 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.13D-14 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.53379 -0.00164 0.00000 -0.00771 -0.00771 3.52608 R2 3.53379 -0.00164 0.00000 -0.00771 -0.00771 3.52608 R3 3.53379 -0.00164 0.00000 -0.00771 -0.00771 3.52608 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 A3 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 0.001641 0.000450 NO RMS Force 0.001075 0.000300 NO Maximum Displacement 0.007706 0.001800 NO RMS Displacement 0.005045 0.001200 NO Predicted change in Energy=-1.897538D-05 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 -1.615936 -0.932961 0.000000 3 17 0 1.615936 -0.932961 0.000000 4 17 0 0.000000 1.865922 0.000000 --------------------------------------------------------------------- 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 NOp 12 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): 2.7673078 2.7673078 1.3836539 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 53.8474401259 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=T MaxTD1= 3 Len= 28 NBasis= 17 RedAO= T NBF= 8 1 5 3 NBsUse= 17 1.00D-06 NBFU= 8 1 5 3 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 (?A) (?A) (?A) (?A) (?A) (?A) (?A) (A2") (?A) (?A) (E") (E") (?A) Virtual (A2") (?A) (?A) (?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 ints in memory in canonical form, NReq=917337. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. SCF Done: E(RB3LYP) = -69.4392811219 A.U. after 10 cycles Convg = 0.4682D-09 -V/T = 2.7049 12 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 0.000000000 0.000000000 2 17 -0.000102281 -0.000059052 0.000000000 3 17 0.000102281 -0.000059052 0.000000000 4 17 0.000000000 0.000118103 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118103 RMS 0.000059052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000118103 RMS 0.000077317 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= -1.77D-05 DEPred=-1.90D-05 R= 9.31D-01 SS= 1.41D+00 RLast= 1.33D-02 DXNew= 5.0454D-01 4.0041D-02 Trust test= 9.31D-01 RLast= 1.33D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.21808 R2 0.00512 0.21808 R3 0.00512 0.00512 0.21808 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 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.21296 0.21296 0.22833 0.25000 Eigenvalues --- 0.250001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.06653. Iteration 1 RMS(Cart)= 0.00033560 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.16D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.52608 0.00012 0.00051 0.00000 0.00051 3.52659 R2 3.52608 0.00012 0.00051 0.00000 0.00051 3.52659 R3 3.52608 0.00012 0.00051 0.00000 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 A3 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 0.000077 0.000300 YES Maximum Displacement 0.000513 0.001800 YES RMS Displacement 0.000336 0.001200 YES Predicted change in Energy=-9.162732D-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) 120.0 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.0 -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 0.000000 0.000000 2 17 0 -1.615936 -0.932961 0.000000 3 17 0 1.615936 -0.932961 0.000000 4 17 0 0.000000 1.865922 0.000000 --------------------------------------------------------------------- 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 NOp 12 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): 2.7673078 2.7673078 1.3836539 ********************************************************************** 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 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 atomic charges = 0.00000 Mulliken 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 with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 358.7536 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= -420.9927 YYYY= -420.9927 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= 5.384744012585D+01 E-N=-2.535526889567D+02 KE= 4.072880342139D+01 Symmetry A1 KE= 2.895627987593D+01 Symmetry A2 KE= 1.822056812306D+00 Symmetry B1 KE= 6.546967183247D+00 Symmetry B2 KE= 3.403499549907D+00 1|1|UNPC-CH-LAPTOP-10|FOpt|RB3LYP|LANL2MB|B1Cl3|CSY07|08-Feb-2010|0||# opt freq b3lyp/lanl2mb geom=connectivity||BCl3 opt+freq||0,1|B,0.,0., 0.|Cl,-1.6159360544,-0.932961116,0.|Cl,1.6159360544,-0.932961116,0.|Cl ,0.,1.865922232,0.||Version=IA32W-G09RevA.02|State=1-A1'|HF=-69.439281 1|RMSD=4.682e-010|RMSF=5.905e-005|Dipole=0.,0.,0.|Quadrupole=-1.349267 5,-1.3492675,2.6985351,0.,0.,0.|PG=D03H [O(B1),3C2(Cl1)]||@ TIMES HAVE CHANGED. IN THE BIBLE WHEN AN ASS SPOKE IT WAS CONSIDERED A MIRACLE. Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 08 10:49:28 2010. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/LANL2MB Freq ------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=6,6=2,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 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; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------- BCl3 opt+freq ------------- Redundant internal coordinates taken from checkpoint file: F:\y3 comp labs\mod2\BH3BCl3\csy07BCl3optfreq.chk Charge = 0 Multiplicity = 1 B,0,0.,0.,0. Cl,0,-1.6159360544,-0.932961116,0. Cl,0,1.6159360544,-0.932961116,0. Cl,0,0.,1.865922232,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8659 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.8659 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.8659 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.0 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.0 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 120.0 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) 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 -1.615936 -0.932961 0.000000 3 17 0 1.615936 -0.932961 0.000000 4 17 0 0.000000 1.865922 0.000000 --------------------------------------------------------------------- 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 NOp 12 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): 2.7673078 2.7673078 1.3836539 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 53.8474401259 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=T MaxTD1= 3 Len= 28 NBasis= 17 RedAO= T NBF= 8 1 5 3 NBsUse= 17 1.00D-06 NBFU= 8 1 5 3 Initial guess read from the checkpoint file: F:\y3 comp labs\mod2\BH3BCl3\csy07 BCl3optfreq.chk 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') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') Virtual (A2") (A1') (E') (E') 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=917337. SCF Done: E(RB3LYP) = -69.4392811219 A.U. after 1 cycles Convg = 0.8535D-10 -V/T = 2.7049 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=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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=812669. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4. 9 vectors produced by pass 0 Test12= 5.78D-16 1.11D-08 XBig12= 3.65D+01 4.41D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 5.78D-16 1.11D-08 XBig12= 2.88D-01 2.61D-01. 9 vectors produced by pass 2 Test12= 5.78D-16 1.11D-08 XBig12= 3.43D-04 9.33D-03. 8 vectors produced by pass 3 Test12= 5.78D-16 1.11D-08 XBig12= 4.85D-07 3.76D-04. 5 vectors produced by pass 4 Test12= 5.78D-16 1.11D-08 XBig12= 1.84D-10 6.87D-06. 1 vectors produced by pass 5 Test12= 5.78D-16 1.11D-08 XBig12= 7.75D-14 2.22D-07. 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. End of Minotr Frequency-dependent properties file 722 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 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 atomic charges = 0.00000 Mulliken 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 with hydrogens summed into heavy atoms = 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): = 358.7536 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= -420.9927 YYYY= -420.9927 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= 5.384744012585D+01 E-N=-2.535526889520D+02 KE= 4.072880342072D+01 Symmetry A1 KE= 2.895627987525D+01 Symmetry A2 KE= 1.822056812306D+00 Symmetry B1 KE= 6.546967183199D+00 Symmetry B2 KE= 3.403499549967D+00 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 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 36 NPrTT= 324 LenC2= 37 LenP2D= 324. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -8.7713 -4.0846 -4.0846 -0.0021 0.0050 0.0093 Low frequencies --- 214.1314 214.1320 376.9408 Diagonal vibrational polarizability: 10.1965138 10.1966517 8.2911363 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 214.1320 376.9408 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 -- 417.3771 939.4688 939.4695 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 -- 652.16496 652.164961304.32992 X -0.53986 0.84176 0.00000 Y 0.84176 0.53986 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) 4.43384 (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 1351.68 (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 0.415728D+10 9.618809 22.148127 Total V=0 0.739326D+13 12.868836 29.631590 Vib (Bot) 0.190719D-02 -2.719607 -6.262126 Vib (Bot) 1 0.925995D+00 -0.033391 -0.076886 Vib (Bot) 2 0.925992D+00 -0.033393 -0.076890 Vib (Bot) 3 0.480689D+00 -0.318136 -0.732534 Vib (Bot) 4 0.421539D+00 -0.375162 -0.863843 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 7.690670 17.708421 Rotational 0.444372D+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 -0.000102280 -0.000059052 0.000000000 3 17 0.000102280 -0.000059052 0.000000000 4 17 0.000000000 0.000118103 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118103 RMS 0.000059052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000118103 RMS 0.000077317 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: R1 R2 R3 A1 A2 R1 0.21184 R2 0.00935 0.21184 R3 0.00935 0.00935 0.21184 A1 0.00969 0.00969 -0.01937 0.09472 A2 0.00969 -0.01937 0.00969 -0.04736 0.09472 A3 -0.01937 0.00969 0.00969 -0.04736 -0.04736 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.09472 D1 0.00000 0.05561 Eigenvalues --- 0.05561 0.13037 0.13037 0.21420 0.21420 Eigenvalues --- 0.230531000.00000 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00033538 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.67D-10 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.52608 0.00012 0.00000 0.00051 0.00051 3.52659 R2 3.52608 0.00012 0.00000 0.00051 0.00051 3.52659 R3 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 A3 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 0.000077 0.000300 YES Maximum Displacement 0.000512 0.001800 YES RMS Displacement 0.000335 0.001200 YES Predicted change in Energy=-9.075806D-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) 120.0 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.0 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CH-LAPTOP-10|Freq|RB3LYP|LANL2MB|B1Cl3|CSY07|08-Feb-2010|0||# N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/LANL2MB Freq||BC l3 opt+freq||0,1|B,0.,0.,0.|Cl,-1.6159360544,-0.932961116,0.|Cl,1.6159 360544,-0.932961116,0.|Cl,0.,1.865922232,0.||Version=IA32W-G09RevA.02| State=1-A1'|HF=-69.4392811|RMSD=8.535e-011|RMSF=5.905e-005|ZeroPoint=0 .0070658|Thermal=0.0116944|Dipole=0.,0.,0.|DipoleDeriv=1.6234002,0.000 0044,0.,0.0000044,1.6233951,0.,0.,0.,0.6688792,-0.6604484,-0.2066682,0 .,-0.2066682,-0.4218085,0.,0.,0.,-0.222961,-0.6604503,0.2066663,0.,0.2 066658,-0.4218127,0.,0.,0.,-0.2229601,-0.3024941,-0.0000004,0.,0.00000 02,-0.779769,0.,0.,0.,-0.2229601|Polar=31.8759142,-0.0001503,31.876087 7,0.,0.,5.0945675|PG=D03H [O(B1),3C2(Cl1)]|NImag=0||0.31228903,0.00000 027,0.31228871,0.,0.,0.05357439,-0.14615809,-0.07285328,0.,0.16457939, -0.07285328,-0.06203436,0.,0.08185743,0.07005857,0.,0.,-0.01785821,0., 0.,0.00593802,-0.14615824,0.07285336,0.,-0.01700926,0.00503195,0.,0.16 457939,0.07285314,-0.06203430,0.,-0.00503195,0.00378650,0.,-0.08185743 ,0.07005857,0.,0.,-0.01785815,0.,0.,0.00596010,0.,0.,0.00593802,-0.019 97252,-0.00000022,0.,-0.00141244,-0.01403678,0.,-0.00141244,0.01403678 ,0.,0.02279816,0.,-0.18822003,0.,-0.00397288,-0.01181032,0.,0.00397288 ,-0.01181032,0.,0.,0.21183981,0.,0.,-0.01785815,0.,0.,0.00596010,0.,0. ,0.00596010,0.,0.,0.00593802||0.,0.,0.,0.00010228,0.00005905,0.,-0.000 10228,0.00005905,0.,0.,-0.00011810,0.|||@ TIMES HAVE CHANGED. IN THE BIBLE WHEN AN ASS SPOKE IT WAS CONSIDERED A MIRACLE. Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 08 10:49:39 2010.