Entering Gaussian System, Link 0=/apps/gaussian/g03_e01/g03/g03.bin Initial command: /apps/gaussian/g03_e01/g03/l1.exe /home/scan-user-1/run/9586/Gau-14379.inp -scrdir=/home/scan-user-1/run/9586/ Entering Link 1 = /apps/gaussian/g03_e01/g03/l1.exe PID= 14380. 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. 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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: EM64L-G03RevE.01 11-Sep-2007 1-Dec-2008 ****************************************** %nprocshared=2 Will use up to 2 processors via shared memory. %mem=3000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2188496.cx1/rwf --------------------------- # b3lyp/6-31G(d,p) opt freq --------------------------- 1/14=-1,18=20,26=3,38=1/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=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=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=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=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------ [Vibrational analysis of BCl3] ------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B Cl 1 B1 Cl 1 B2 2 A1 Cl 1 B3 3 A2 2 D1 0 Variables: B1 1.75273 B2 1.75273 B3 1.75273 A1 120. A2 119.99999 D1 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.7527 estimate D2E/DX2 ! ! R2 R(1,3) 1.7527 estimate D2E/DX2 ! ! R3 R(1,4) 1.7527 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 ! ! A4 L(2,1,4,3,-2) 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 0.000000 1.752734 3 17 0 1.517912 0.000000 -0.876367 4 17 0 -1.517912 0.000000 -0.876367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 Cl 1.752734 0.000000 3 Cl 1.752734 3.035824 0.000000 4 Cl 1.752734 3.035824 3.035824 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 1.752734 0.000000 3 17 0 -1.517912 -0.876367 0.000000 4 17 0 1.517912 -0.876367 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1362634 3.1362634 1.5681317 Standard basis: 6-31G(d,p) (6D, 7F) There are 32 symmetry adapted basis functions of A1 symmetry. There are 7 symmetry adapted basis functions of A2 symmetry. There are 21 symmetry adapted basis functions of B1 symmetry. There are 12 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 184 primitive gaussians, 72 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 228.1159329811 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 32 7 21 12 NBsUse= 72 1.00D-06 NBFU= 32 7 21 12 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (E') (E') (A1') (E') (E') (A1') (A1') (E') (E') (A2') (E") (E") (E') (E') (A2") (A1') (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') Virtual (A2") (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (A1') (E') (E') (E") (E") (A2") (A2') (E') (E') (A1') (E") (E") (A1") (E") (E") (E') (E') (A2') (A1') (A2") (E') (E') (A1') (E') (E') (E") (E") (A1') (E') (E') (A1') (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= 5235455. 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) = -1405.56265316 A.U. after 11 cycles Convg = 0.9151D-09 -V/T = 2.0032 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (E') (E') (A1') (E') (E') (A1') (A1') (E') (E') (E") (E") (A2") (A2') (E') (E') (A1') (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') Virtual (A2") (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (A1') (E') (E') (E") (E") (A2") (A2') (A1') (E') (E') (E") (E") (A1") (E") (E") (E') (E') (A2') (A1') (A2") (E') (E') (A1') (E') (E') (E") (E") (A1') (E') (E') (A1') (A1') (E') (E') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -101.57226-101.57226-101.57226 -9.49076 -9.49076 Alpha occ. eigenvalues -- -9.49073 -7.25229 -7.25228 -7.25228 -7.24683 Alpha occ. eigenvalues -- -7.24683 -7.24682 -7.24483 -7.24482 -7.24482 Alpha occ. eigenvalues -- -6.91246 -0.89945 -0.85114 -0.85114 -0.53437 Alpha occ. eigenvalues -- -0.46055 -0.46055 -0.41320 -0.35587 -0.35587 Alpha occ. eigenvalues -- -0.34999 -0.34999 -0.32287 Alpha virt. eigenvalues -- -0.06872 0.03381 0.09706 0.09706 0.27235 Alpha virt. eigenvalues -- 0.34132 0.34132 0.37333 0.38647 0.38647 Alpha virt. eigenvalues -- 0.40649 0.42531 0.42531 0.45385 0.45385 Alpha virt. eigenvalues -- 0.48859 0.50631 0.63053 0.63810 0.63810 Alpha virt. eigenvalues -- 0.69805 0.69805 0.83895 0.84043 0.84043 Alpha virt. eigenvalues -- 0.84194 0.84194 0.86059 0.87470 0.97086 Alpha virt. eigenvalues -- 0.97453 0.97453 1.03876 1.20167 1.20167 Alpha virt. eigenvalues -- 1.42625 1.42625 1.70878 1.81902 1.81902 Alpha virt. eigenvalues -- 3.34381 4.22529 4.27011 4.27011 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.813590 0.363228 0.363228 0.363228 2 Cl 0.363228 16.831773 -0.081380 -0.081380 3 Cl 0.363228 -0.081380 16.831773 -0.081380 4 Cl 0.363228 -0.081380 -0.081380 16.831773 Mulliken atomic charges: 1 1 B 0.096725 2 Cl -0.032242 3 Cl -0.032242 4 Cl -0.032242 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 B 0.096725 2 Cl -0.032242 3 Cl -0.032242 4 Cl -0.032242 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 655.2553 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= -43.4094 YY= -43.4094 ZZ= -41.9758 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4779 YY= -0.4779 ZZ= 0.9557 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 2.8210 ZZZ= 0.0000 XYY= 0.0000 XXY= -2.8210 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -374.9594 YYYY= -374.9594 ZZZZ= -46.1552 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -124.9865 XXZZ= -73.0110 YYZZ= -73.0110 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.281159329811D+02 E-N=-3.794519538001D+03 KE= 1.401112617984D+03 Symmetry A1 KE= 8.040312140832D+02 Symmetry A2 KE= 4.585683133680D+01 Symmetry B1 KE= 4.606490568035D+02 Symmetry B2 KE= 9.057551576059D+01 ***** 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 0.000001633 3 17 0.000001414 0.000000000 -0.000000816 4 17 -0.000001414 0.000000000 -0.000000816 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001633 RMS 0.000000816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001633 RMS 0.000001069 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.30224 R2 0.00000 0.30224 R3 0.00000 0.00000 0.30224 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 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A4 A3 0.25000 A4 0.00000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.30224 0.30224 Eigenvalues --- 0.302241000.00000 RFO step: Lambda= 0.00000000D+00. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000354 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31219 0.00000 0.00000 0.00001 0.00001 3.31219 R2 3.31219 0.00000 0.00000 0.00001 0.00001 3.31219 R3 3.31219 0.00000 0.00000 0.00001 0.00001 3.31219 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 A4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000005 0.001800 YES RMS Displacement 0.000004 0.001200 YES Predicted change in Energy=-1.322898D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.7527 -DE/DX = 0.0 ! ! R2 R(1,3) 1.7527 -DE/DX = 0.0 ! ! R3 R(1,4) 1.7527 -DE/DX = 0.0 ! ! 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 ! ! A4 L(2,1,4,3,-2) 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 0.000000 0.000000 1.752734 3 17 0 1.517912 0.000000 -0.876367 4 17 0 -1.517912 0.000000 -0.876367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 Cl 1.752734 0.000000 3 Cl 1.752734 3.035824 0.000000 4 Cl 1.752734 3.035824 3.035824 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 1.752734 0.000000 3 17 0 1.517912 -0.876367 0.000000 4 17 0 -1.517912 -0.876367 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1362634 3.1362634 1.5681317 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (?A) (?A) (A1') (?A) (?A) (?B) (?B) (?A) (?A) (?C) (?C) (A2") (?B) (?A) (?A) (?B) (?B) (?A) (?A) (?B) (?A) (?A) (?D) (?A) (?A) (?C) (?C) (?B) Virtual (?D) (?B) (?A) (?A) (?B) (?A) (?A) (?D) (?A) (?A) (?B) (?A) (?A) (?C) (?C) (?D) (?B) (?B) (?A) (?A) (?C) (?C) (?D) (?C) (?C) (?A) (?A) (?B) (?B) (?D) (?A) (?A) (?B) (?A) (?A) (?C) (?C) (?B) (?A) (?A) (?B) (?B) (?A) (?A) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -101.57226-101.57226-101.57226 -9.49076 -9.49076 Alpha occ. eigenvalues -- -9.49073 -7.25229 -7.25228 -7.25228 -7.24683 Alpha occ. eigenvalues -- -7.24683 -7.24682 -7.24483 -7.24482 -7.24482 Alpha occ. eigenvalues -- -6.91246 -0.89945 -0.85114 -0.85114 -0.53437 Alpha occ. eigenvalues -- -0.46055 -0.46055 -0.41320 -0.35587 -0.35587 Alpha occ. eigenvalues -- -0.34999 -0.34999 -0.32287 Alpha virt. eigenvalues -- -0.06872 0.03381 0.09706 0.09706 0.27235 Alpha virt. eigenvalues -- 0.34132 0.34132 0.37333 0.38647 0.38647 Alpha virt. eigenvalues -- 0.40649 0.42531 0.42531 0.45385 0.45385 Alpha virt. eigenvalues -- 0.48859 0.50631 0.63053 0.63810 0.63810 Alpha virt. eigenvalues -- 0.69805 0.69805 0.83895 0.84043 0.84043 Alpha virt. eigenvalues -- 0.84194 0.84194 0.86059 0.87470 0.97086 Alpha virt. eigenvalues -- 0.97453 0.97453 1.03876 1.20167 1.20167 Alpha virt. eigenvalues -- 1.42625 1.42625 1.70878 1.81902 1.81902 Alpha virt. eigenvalues -- 3.34381 4.22529 4.27011 4.27011 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.813590 0.363228 0.363228 0.363228 2 Cl 0.363228 16.831773 -0.081380 -0.081380 3 Cl 0.363228 -0.081380 16.831773 -0.081380 4 Cl 0.363228 -0.081380 -0.081380 16.831773 Mulliken atomic charges: 1 1 B 0.096725 2 Cl -0.032242 3 Cl -0.032242 4 Cl -0.032242 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 B 0.096725 2 Cl -0.032242 3 Cl -0.032242 4 Cl -0.032242 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 655.2553 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= -43.4094 YY= -43.4094 ZZ= -41.9758 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4779 YY= -0.4779 ZZ= 0.9557 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 2.8210 ZZZ= 0.0000 XYY= 0.0000 XXY= -2.8210 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -374.9594 YYYY= -374.9594 ZZZZ= -46.1552 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -124.9865 XXZZ= -73.0110 YYZZ= -73.0110 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.281159329811D+02 E-N=-3.794519538001D+03 KE= 1.401112617984D+03 Symmetry A1 KE= 8.040312140832D+02 Symmetry A2 KE= 4.585683133680D+01 Symmetry B1 KE= 4.606490568035D+02 Symmetry B2 KE= 9.057551576059D+01 Final structure in terms of initial Z-matrix: B Cl,1,B1 Cl,1,B2,2,A1 Cl,1,B3,3,A2,2,D1,0 Variables: B1=1.752734 B2=1.752734 B3=1.752734 A1=120. A2=120. D1=180. 1\1\GINC-CX1-7-36-1\FOpt\RB3LYP\6-31G(d,p)\B1Cl3\SCAN-USER-1\01-Dec-20 08\0\\# b3lyp/6-31G(d,p) opt freq\\[Vibrational analysis of BCl3]\\0,1 \B,0.,0.,0.0000000008\Cl,-0.000000086,0.,1.752734\Cl,1.5179122123,0.,- 0.8763669243\Cl,-1.5179121264,0.,-0.8763670732\\Version=EM64L-G03RevE. 01\State=1-A1'\HF=-1405.5626532\RMSD=9.151e-10\RMSF=8.163e-07\Thermal= 0.\Dipole=0.,0.,0.\PG=D03H [O(B1),3C2(Cl1)]\\@ BULLDOZER: SOMEONE WHO SLEEPS THROUGH SPEECHES. Job cpu time: 0 days 0 hours 0 minutes 47.8 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Mon Dec 1 14:21:38 2008. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=Read SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1,46=1/1,3; 2/40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,70=2,71=2,74=-5/1,2,3; 4/5=1,7=1/1; 5/5=2,38=6/2; 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=1,46=1/3; 99//99; ------------------------------ [Vibrational analysis of BCl3] ------------------------------ Redundant internal coordinates taken from checkpoint file: chk.chk Charge = 0 Multiplicity = 1 B,0,0.,0.,0.0000000008 Cl,0,-0.000000086,0.,1.752734 Cl,0,1.5179122123,0.,-0.8763669243 Cl,0,-1.5179121264,0.,-0.8763670732 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.7527 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.7527 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.7527 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 ! ! A4 L(2,1,4,3,-2) 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 1.752734 3 17 0 1.517912 0.000000 -0.876367 4 17 0 -1.517912 0.000000 -0.876367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 Cl 1.752734 0.000000 3 Cl 1.752734 3.035824 0.000000 4 Cl 1.752734 3.035824 3.035824 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 1.752734 0.000000 3 17 0 1.517912 -0.876367 0.000000 4 17 0 -1.517912 -0.876367 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1362634 3.1362634 1.5681317 Standard basis: 6-31G(d,p) (6D, 7F) There are 32 symmetry adapted basis functions of A1 symmetry. There are 7 symmetry adapted basis functions of A2 symmetry. There are 21 symmetry adapted basis functions of B1 symmetry. There are 12 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 184 primitive gaussians, 72 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 228.1159329811 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 32 7 21 12 NBsUse= 72 1.00D-06 NBFU= 32 7 21 12 Initial guess read from the checkpoint file: chk.chk Initial guess orbital symmetries: Occupied (E') (E') (A1') (E') (E') (A1') (E') (?A) (?A) (E") (E") (A2") (E') (?A) (?A) (A1') (?B) (?B) (?B) (?B) (?B) (?B) (?C) (?B) (?B) (?D) (?D) (?B) Virtual (?C) (?B) (?B) (?B) (?B) (?B) (?B) (?C) (?B) (?B) (?B) (?B) (?B) (?D) (?D) (?C) (?B) (?B) (?B) (?B) (?D) (?D) (?C) (?D) (?D) (?B) (?B) (?B) (?B) (?C) (?B) (?B) (?B) (?B) (?B) (?D) (?D) (?B) (?B) (?B) (?B) (?B) (?B) (?B) 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= 5235455. 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. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. SCF Done: E(RB+HF-LYP) = -1405.56265316 A.U. after 11 cycles Convg = 0.6233D-08 -V/T = 2.0032 S**2 = 0.0000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 72 NOA= 28 NOB= 28 NVA= 44 NVB= 44 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=2. FoFDir/FoFCou used for L=0 through L=2. 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= 4276350. There are 9 degrees of freedom in the 1st order CPHF. 9 vectors were produced by pass 0. AX will form 9 AO Fock derivatives at one time. 9 vectors were produced by pass 1. 9 vectors were produced by pass 2. 9 vectors were produced by pass 3. 9 vectors were produced by pass 4. 8 vectors were produced by pass 5. 5 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 6.87D-16 Conv= 1.00D-12. Inverted reduced A of dimension 61 with in-core refinement. Isotropic polarizability for W= 0.000000 40.28 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (E') (E') (A1') (E') (E') (A1') (A1') (E') (E') (E") (E") (A2") (A2') (E') (E') (A1') (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') Virtual (A2") (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (A1') (E') (E') (E") (E") (A2") (A2') (A1') (E') (E') (E") (E") (A1") (E") (E") (E') (E') (A2') (A1') (A2") (E') (E') (A1') (E') (E') (E") (E") (A1') (E') (E') (A1') (A1') (E') (E') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -101.57226-101.57226-101.57226 -9.49076 -9.49076 Alpha occ. eigenvalues -- -9.49073 -7.25229 -7.25228 -7.25228 -7.24683 Alpha occ. eigenvalues -- -7.24683 -7.24682 -7.24483 -7.24482 -7.24482 Alpha occ. eigenvalues -- -6.91246 -0.89945 -0.85114 -0.85114 -0.53437 Alpha occ. eigenvalues -- -0.46055 -0.46055 -0.41320 -0.35587 -0.35587 Alpha occ. eigenvalues -- -0.34999 -0.34999 -0.32287 Alpha virt. eigenvalues -- -0.06872 0.03381 0.09706 0.09706 0.27235 Alpha virt. eigenvalues -- 0.34132 0.34132 0.37333 0.38647 0.38647 Alpha virt. eigenvalues -- 0.40649 0.42531 0.42531 0.45385 0.45385 Alpha virt. eigenvalues -- 0.48859 0.50631 0.63053 0.63810 0.63810 Alpha virt. eigenvalues -- 0.69805 0.69805 0.83895 0.84043 0.84043 Alpha virt. eigenvalues -- 0.84194 0.84194 0.86059 0.87470 0.97086 Alpha virt. eigenvalues -- 0.97453 0.97453 1.03876 1.20167 1.20167 Alpha virt. eigenvalues -- 1.42625 1.42625 1.70878 1.81902 1.81902 Alpha virt. eigenvalues -- 3.34381 4.22529 4.27011 4.27011 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.813590 0.363228 0.363228 0.363228 2 Cl 0.363228 16.831773 -0.081380 -0.081380 3 Cl 0.363228 -0.081380 16.831773 -0.081380 4 Cl 0.363228 -0.081380 -0.081380 16.831773 Mulliken atomic charges: 1 1 B 0.096725 2 Cl -0.032242 3 Cl -0.032242 4 Cl -0.032242 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 B 0.096725 2 Cl -0.032242 3 Cl -0.032242 4 Cl -0.032242 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 B 1.385163 2 Cl -0.461679 3 Cl -0.461711 4 Cl -0.461711 Sum of APT charges= 0.00006 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 B 1.385163 2 Cl -0.461679 3 Cl -0.461711 4 Cl -0.461711 Sum of APT charges= 0.00006 Electronic spatial extent (au): = 655.2553 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= -43.4094 YY= -43.4094 ZZ= -41.9758 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4779 YY= -0.4779 ZZ= 0.9557 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 2.8210 ZZZ= 0.0000 XYY= 0.0000 XXY= -2.8210 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -374.9594 YYYY= -374.9594 ZZZZ= -46.1552 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -124.9865 XXZZ= -73.0110 YYZZ= -73.0110 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.281159329811D+02 E-N=-3.794519538066D+03 KE= 1.401112618036D+03 Symmetry A1 KE= 8.040312141096D+02 Symmetry A2 KE= 4.585683134163D+01 Symmetry B1 KE= 4.606490568258D+02 Symmetry B2 KE= 9.057551575870D+01 Exact polarizability: 49.802 0.000 49.801 0.000 0.000 21.234 Approx polarizability: 73.931 0.000 73.931 0.000 0.000 30.998 Full mass-weighted force constant matrix: Low frequencies --- -0.0423 -0.0098 -0.0083 5.6037 5.6037 14.5928 Low frequencies --- 260.0041 260.0078 453.5372 Diagonal vibrational polarizability: 11.6040964 11.6011607 1.1584907 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 -- 260.0041 260.0078 453.5372 Red. masses -- 31.2316 31.2319 11.7756 Frc consts -- 1.2440 1.2440 1.4271 IR Inten -- 0.8147 0.8143 8.8549 Atom AN X Y Z X Y Z X Y Z 1 5 -0.39 0.00 0.00 0.00 -0.39 0.00 0.00 0.00 0.98 2 17 0.57 0.00 0.00 0.00 -0.49 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 -- 471.5793 949.6635 949.6870 Red. masses -- 34.9689 12.2700 12.2700 Frc consts -- 4.5819 6.5198 6.5201 IR Inten -- 0.0000 378.0125 377.9396 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 -0.02 0.00 0.00 0.00 -0.19 0.00 3 17 0.50 -0.29 0.00 -0.14 0.07 0.00 0.07 -0.06 0.00 4 17 -0.50 -0.29 0.00 -0.14 -0.07 0.00 -0.07 -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 -- 575.44312 575.443121150.88624 X -0.33100 0.94363 0.00000 Y 0.94363 0.33100 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) 0.15052 0.15052 0.07526 Rotational constants (GHZ): 3.13626 3.13626 1.56813 Zero-point vibrational energy 20004.4 (Joules/Mol) 4.78117 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 374.09 374.09 652.54 678.50 1366.35 (Kelvin) 1366.39 Zero-point correction= 0.007619 (Hartree/Particle) Thermal correction to Energy= 0.011993 Thermal correction to Enthalpy= 0.012937 Thermal correction to Gibbs Free Energy= -0.019896 Sum of electronic and zero-point Energies= -1405.555034 Sum of electronic and thermal Energies= -1405.550660 Sum of electronic and thermal Enthalpies= -1405.549716 Sum of electronic and thermal Free Energies= -1405.582549 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 7.526 12.991 69.104 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.158 Rotational 0.889 2.981 23.874 Vibrational 5.748 7.029 5.071 Vibration 1 0.668 1.746 1.662 Vibration 2 0.668 1.746 1.662 Vibration 3 0.812 1.353 0.785 Vibration 4 0.829 1.313 0.733 Q Log10(Q) Ln(Q) Total Bot 0.141733D+10 9.151470 21.072039 Total V=0 0.452992D+13 12.656090 29.141725 Vib (Bot) 0.784490D-03 -3.105413 -7.150477 Vib (Bot) 1 0.747032D+00 -0.126661 -0.291647 Vib (Bot) 2 0.747020D+00 -0.126668 -0.291664 Vib (Bot) 3 0.377023D+00 -0.423632 -0.975448 Vib (Bot) 4 0.357203D+00 -0.447085 -1.029450 Vib (V=0) 0.250730D+01 0.399207 0.919208 Vib (V=0) 1 0.139892D+01 0.145793 0.335700 Vib (V=0) 2 0.139891D+01 0.145790 0.335693 Vib (V=0) 3 0.112622D+01 0.051622 0.118863 Vib (V=0) 4 0.111449D+01 0.047075 0.108394 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.490534D+08 7.690669 17.708421 Rotational 0.368310D+05 4.566214 10.514096 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000000000 0.000000000 0.000000001 2 17 0.000000000 0.000000000 0.000001631 3 17 0.000001413 0.000000000 -0.000000816 4 17 -0.000001413 0.000000000 -0.000000816 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001631 RMS 0.000000816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001632 RMS 0.000001068 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 0.24012 R2 0.02709 0.24012 R3 0.02709 0.02709 0.24012 A1 0.01579 0.01579 -0.03159 0.12307 A2 0.01579 -0.03159 0.01579 -0.06154 0.12307 A3 -0.03158 0.01579 0.01579 -0.06154 -0.06154 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A4 A3 0.12308 A4 0.00000 0.07091 Eigenvalues --- 0.07091 0.14936 0.14937 0.24829 0.24829 Eigenvalues --- 0.294291000.00000 Angle between quadratic step and forces= 0.01 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000363 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31219 0.00000 0.00000 0.00001 0.00001 3.31219 R2 3.31219 0.00000 0.00000 0.00001 0.00001 3.31219 R3 3.31219 0.00000 0.00000 0.00001 0.00001 3.31219 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 A4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000006 0.001800 YES RMS Displacement 0.000004 0.001200 YES Predicted change in Energy=-1.356568D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.7527 -DE/DX = 0.0 ! ! R2 R(1,3) 1.7527 -DE/DX = 0.0 ! ! R3 R(1,4) 1.7527 -DE/DX = 0.0 ! ! 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 ! ! A4 L(2,1,4,3,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-7-36-1\Freq\RB3LYP\6-31G(d,p)\B1Cl3\SCAN-USER-1\01-Dec-20 08\0\\#N Geom=AllCheck Guess=Read SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq\\[Vibrational analysis of BCl3]\\0,1\B,0.,0.,0.0000000008\Cl,-0.0 00000086,0.,1.752734\Cl,1.5179122123,0.,-0.8763669243\Cl,-1.5179121264 ,0.,-0.8763670732\\Version=EM64L-G03RevE.01\State=1-A1'\HF=-1405.56265 32\RMSD=6.233e-09\RMSF=8.157e-07\ZeroPoint=0.0076193\Thermal=0.0119932 \Dipole=0.,0.,0.\DipoleDeriv=1.927425,0.,0.,0.,0.300835,0.,0.,0.,1.927 2299,-0.2140571,0.,0.,0.,-0.1002707,0.,0.,0.,-1.0707104,-0.8566156,0., 0.3709459,0.,-0.1002764,0.,0.3709748,0.,-0.42824,-0.8566155,0.,-0.3709 46,0.,-0.1002764,0.,-0.3709748,0.,-0.4282401\Polar=49.8015055,0.,21.23 355,0.,0.,49.8007955\PG=D03H [O(B1),3C2(Cl1)]\NImag=0\\0.32094337,0.,0 .07755989,0.,0.,0.32096279,-0.02570737,0.,0.,0.03375104,0.,-0.02585318 ,0.,0.,0.00864543,0.,0.,-0.18826271,-0.00000001,0.,0.24012157,-0.14762 094,0.,0.07038907,-0.00402034,0.,0.01630562,0.18852895,0.,-0.02585327, 0.,0.,0.00860387,0.,0.,0.00864543,0.07038825,0.,-0.06634812,0.02164462 ,0.,-0.02593092,-0.08936106,0.,0.08534366,-0.14762093,0.,-0.07038908,- 0.00402034,0.,-0.01630562,-0.03688621,0.,-0.00266950,0.18852893,0.,-0. 02585327,0.,0.,0.00860387,0.,0.,0.00860387,0.,0.,0.00864543,-0.0703882 6,0.,-0.06634813,-0.02164461,0.,-0.02593092,0.00266950,0.,0.00693495,0 .08936107,0.,0.08534368\\0.,0.,0.,0.,0.,-0.00000163,-0.00000141,0.,0.0 0000082,0.00000141,0.,0.00000082\\\@ THEREFORE SHALL EVIL COME UPON THEE... THOU SHALT NOT KNOW FROM WHENCE IT RISETH... AND MISCHIEF SHALL FALL UPON THEE... THOU SHALT NOT BE ABLE TO PUT IT OFF... AND DESOLATION SHALL COME UPON THEE SUDDENLY... WHICH THOU SHALT NOT KNOW... ISAIAH 47.11 Job cpu time: 0 days 0 hours 1 minutes 6.1 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Mon Dec 1 14:22:38 2008.