Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09/g09/l1.exe /home/scan-user-1/run/19946/Gau-9857.inp -scrdir=/home/scan-user-1/run/19946/ Entering Link 1 = /apps/gaussian/g09/g09/l1.exe PID= 9858. 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. 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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: EM64L-G09RevA.02 11-Jun-2009 16-Nov-2009 ****************************************** %nprocshared=2 Will use up to 2 processors via shared memory. %mem=3600MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3133441.cx1/rwf ------------------------ # freq rb3lyp/6-31g(d,p) ------------------------ 1/10=4,30=1,38=1/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,116=1/1,2,3; 4//1; 5/5=2,38=5,98=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; ------------------------------ [Vibrational analysis of BCl3] ------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0. 0. 0. Cl 0. 1.75273 0. Cl 1.51791 -0.87637 0. Cl -1.51791 -0.87637 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 17 0 0.000000 1.752734 0.000000 3 17 0 1.517912 -0.876367 0.000000 4 17 0 -1.517912 -0.876367 0.000000 --------------------------------------------------------------------- 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 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 1.752734 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 228.1159329994 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= 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 (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 ints in memory in canonical form, NReq=4413949. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1405.56265316 A.U. after 11 cycles Convg = 0.6578D-08 -V/T = 2.0032 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=4276469. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4. 9 vectors produced by pass 0 Test12= 1.37D-14 1.11D-08 XBig12= 4.31D+01 4.41D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 1.37D-14 1.11D-08 XBig12= 5.11D+00 6.33D-01. 9 vectors produced by pass 2 Test12= 1.37D-14 1.11D-08 XBig12= 1.81D-01 1.32D-01. 9 vectors produced by pass 3 Test12= 1.37D-14 1.11D-08 XBig12= 5.03D-03 1.90D-02. 9 vectors produced by pass 4 Test12= 1.37D-14 1.11D-08 XBig12= 3.02D-05 1.42D-03. 8 vectors produced by pass 5 Test12= 1.37D-14 1.11D-08 XBig12= 1.82D-07 1.28D-04. 5 vectors produced by pass 6 Test12= 1.37D-14 1.11D-08 XBig12= 2.83D-10 5.60D-06. 3 vectors produced by pass 7 Test12= 1.37D-14 1.11D-08 XBig12= 2.25D-13 1.12D-07. 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. End of Minotr Frequency-dependent properties file 722 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 atomic charges = 0.00000 Mulliken 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 with hydrogens summed into heavy atoms = 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= 2.281159329994D+02 E-N=-3.794519538264D+03 KE= 1.401112618057D+03 Symmetry A1 KE= 8.040312140995D+02 Symmetry A2 KE= 4.585683134326D+01 Symmetry B1 KE= 4.606490568184D+02 Symmetry B2 KE= 9.057551579599D+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 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 --- -0.0419 -0.0066 -0.0056 5.6040 5.6040 14.5931 Low frequencies --- 260.0041 260.0078 453.5372 Diagonal vibrational polarizability: 11.6040945 11.6011586 1.1584902 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 0.23750 0.97139 0.00000 Y 0.97139 -0.23750 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 9.151471 21.072040 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 7.690670 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 0.000000000 2 17 0.000000000 0.000001635 0.000000000 3 17 0.000001416 -0.000000817 0.000000000 4 17 -0.000001416 -0.000000817 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001635 RMS 0.000000817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 0.32094 Y1 0.00000 0.32096 Z1 0.00000 0.00000 0.07756 X2 -0.02571 0.00000 0.00000 0.03375 Y2 0.00000 -0.18826 0.00000 0.00000 0.24012 Z2 0.00000 0.00000 -0.02585 0.00000 0.00000 X3 -0.14762 0.07039 0.00000 -0.00402 0.01631 Y3 0.07039 -0.06635 0.00000 0.02164 -0.02593 Z3 0.00000 0.00000 -0.02585 0.00000 0.00000 X4 -0.14762 -0.07039 0.00000 -0.00402 -0.01631 Y4 -0.07039 -0.06635 0.00000 -0.02164 -0.02593 Z4 0.00000 0.00000 -0.02585 0.00000 0.00000 Z2 X3 Y3 Z3 X4 Z2 0.00865 X3 0.00000 0.18853 Y3 0.00000 -0.08936 0.08534 Z3 0.00860 0.00000 0.00000 0.00865 X4 0.00000 -0.03689 -0.00267 0.00000 0.18853 Y4 0.00000 0.00267 0.00693 0.00000 0.08936 Z4 0.00860 0.00000 0.00000 0.00860 0.00000 Y4 Z4 Y4 0.08534 Z4 0.00000 0.00865 Eigenvalues --- 0.07976 0.07976 0.09848 0.29429 0.48429 Eigenvalues --- 0.48431 Angle between quadratic step and forces= 0.00 degrees. ClnCor: largest displacement from symmetrization is 5.89D-11 for atom 1. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 1.99D-15 for atom 4. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 3.31219 0.00000 0.00000 0.00001 0.00001 3.31219 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 2.86844 0.00000 0.00000 0.00000 0.00000 2.86844 Y3 -1.65609 0.00000 0.00000 0.00000 0.00000 -1.65610 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 -2.86844 0.00000 0.00000 0.00000 0.00000 -2.86844 Y4 -1.65609 0.00000 0.00000 0.00000 0.00000 -1.65610 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.000003 0.001200 YES Predicted change in Energy=-1.361988D-11 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-7-36-1\Freq\RB3LYP\6-31G(d,p)\B1Cl3\SCAN-USER-1\16-Nov-20 09\0\\# freq rb3lyp/6-31g(d,p)\\[Vibrational analysis of BCl3]\\0,1\B, 0.,0.,0.\Cl,-0.000000085,1.752734,0.\Cl,1.5179122126,-0.8763669264,0.\ Cl,-1.5179121276,-0.8763670736,0.\\Version=EM64L-G09RevA.02\State=1-A1 '\HF=-1405.5626532\RMSD=6.578e-09\RMSF=8.173e-07\ZeroPoint=0.0076193\T hermal=0.0119932\Dipole=0.,0.,0.\DipoleDeriv=1.9274249,0.,0.,0.,1.9272 298,0.,0.,0.,0.300835,-0.214057,0.,0.,0.,-1.0707103,0.,0.,0.,-0.100270 7,-0.8566155,0.3709459,0.,0.3709748,-0.42824,0.,0.,0.,-0.1002764,-0.85 66154,-0.3709459,0.,-0.3709748,-0.4282401,0.,0.,0.,-0.1002764\Polar=49 .8015055,0.,49.8007955,0.,0.,21.23355\PG=D03H [O(B1),3C2(Cl1)]\NImag=0 \\0.32094337,0.,0.32096279,0.,0.,0.07755989,-0.02570737,0.,0.,0.033751 04,0.,-0.18826272,0.,-0.00000001,0.24012157,0.,0.,-0.02585318,0.,0.,0. 00864543,-0.14762095,0.07038907,0.,-0.00402035,0.01630562,0.,0.1885289 5,0.07038825,-0.06634812,0.,0.02164461,-0.02593092,0.,-0.08936106,0.08 534367,0.,0.,-0.02585327,0.,0.,0.00860387,0.,0.,0.00864543,-0.14762093 ,-0.07038908,0.,-0.00402034,-0.01630562,0.,-0.03688621,-0.00266950,0., 0.18852893,-0.07038826,-0.06634813,0.,-0.02164461,-0.02593092,0.,0.002 66949,0.00693495,0.,0.08936107,0.08534368,0.,0.,-0.02585327,0.,0.,0.00 860387,0.,0.,0.00860387,0.,0.,0.00864543\\0.,0.,0.,0.,-0.00000163,0.,- 0.00000142,0.00000082,0.,0.00000142,0.00000082,0.\\\@ THE WHOLE OF SCIENCE IS NOTHING MORE THAN A REFINEMENT OF EVEYDAY THINKING. -- A. EINSTEIN Job cpu time: 0 days 0 hours 0 minutes 14.3 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 1 14:22:38 2008.