Entering Link 1 = C:\G09W\l1.exe PID= 3924. 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-Mar-2010 ****************************************** %chk=C:\2. Comp Labs\BCl3\BCl3_freq.chk -------------------------------------- # freq b3lyp/lanl2mb geom=connectivity -------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=6,6=2,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 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; ------------------------- BCl3 Vibrational Analysis ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0. 0. 0. Cl 0. 1.87 0. Cl -1.61947 -0.935 0. Cl 1.61947 -0.935 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 1.870000 0.000000 3 17 0 -1.619468 -0.935000 0.000000 4 17 0 1.619468 -0.935000 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 3.238936 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 53.7300190720 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) = -69.4392634496 A.U. after 9 cycles Convg = 0.4712D-08 -V/T = 2.7051 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= 3.69D+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= 2.93D-01 2.63D-01. 9 vectors produced by pass 2 Test12= 5.78D-16 1.11D-08 XBig12= 3.49D-04 9.38D-03. 8 vectors produced by pass 3 Test12= 5.78D-16 1.11D-08 XBig12= 4.97D-07 3.81D-04. 5 vectors produced by pass 4 Test12= 5.78D-16 1.11D-08 XBig12= 1.92D-10 7.01D-06. 2 vectors produced by pass 5 Test12= 5.78D-16 1.11D-08 XBig12= 8.18D-14 2.28D-07. Inverted reduced A of dimension 42 with in-core refinement. Isotropic polarizability for W= 0.000000 23.06 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 -- -6.87187 -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 APT atomic charges: 1 1 B 1.305330 2 Cl -0.435108 3 Cl -0.435110 4 Cl -0.435110 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 B 1.305330 2 Cl -0.435108 3 Cl -0.435110 4 Cl -0.435110 Sum of APT charges= 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= 5.373001907205D+01 E-N=-2.533258761343D+02 KE= 4.072422729830D+01 Symmetry A1 KE= 2.895447969798D+01 Symmetry A2 KE= 1.821646782136D+00 Symmetry B1 KE= 6.543516620541D+00 Symmetry B2 KE= 3.404584197639D+00 Exact polarizability: 32.040 0.000 32.039 0.000 0.000 5.106 Approx polarizability: 53.046 0.000 53.046 0.000 0.000 5.609 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 --- -0.0058 -0.0021 -0.0013 17.3548 18.9650 18.9650 Low frequencies --- 213.9472 213.9478 379.7839 Diagonal vibrational polarizability: 10.2816684 10.2817919 8.1918551 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 -- 213.9472 213.9478 379.7839 Red. masses -- 31.0417 31.0418 11.7756 Frc consts -- 0.8372 0.8372 1.0007 IR Inten -- 3.8523 3.8524 43.9058 Atom AN X Y Z X Y Z X Y Z 1 5 -0.40 0.00 0.00 0.00 0.40 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 -- 413.3765 931.7740 931.7747 Red. masses -- 34.9689 12.2996 12.2996 Frc consts -- 3.5207 6.2916 6.2916 IR Inten -- 0.0000 258.6366 258.6392 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 -0.15 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 -- 655.01854 655.018541310.03708 X -0.20768 0.97820 0.00000 Y 0.97820 0.20768 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) 0.13223 0.13223 0.06612 Rotational constants (GHZ): 2.75525 2.75525 1.37763 Zero-point vibrational energy 18450.0 (Joules/Mol) 4.40966 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 307.82 307.82 546.42 594.76 1340.61 (Kelvin) 1340.61 Zero-point correction= 0.007027 (Hartree/Particle) Thermal correction to Energy= 0.011660 Thermal correction to Enthalpy= 0.012604 Thermal correction to Gibbs Free Energy= -0.020959 Sum of electronic and zero-point Energies= -69.432236 Sum of electronic and thermal Energies= -69.427603 Sum of electronic and thermal Enthalpies= -69.426659 Sum of electronic and thermal Free Energies= -69.460222 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 7.317 13.472 70.639 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.158 Rotational 0.889 2.981 24.261 Vibrational 5.539 7.510 6.220 Vibration 1 0.644 1.820 2.010 Vibration 2 0.644 1.820 2.010 Vibration 3 0.750 1.513 1.040 Vibration 4 0.777 1.441 0.915 Q Log10(Q) Ln(Q) Total Bot 0.436842D+10 9.640324 22.197667 Total V=0 0.745805D+13 12.872626 29.640316 Vib (Bot) 0.199097D-02 -2.700936 -6.219135 Vib (Bot) 1 0.926862D+00 -0.032985 -0.075951 Vib (Bot) 2 0.926859D+00 -0.032986 -0.075954 Vib (Bot) 3 0.476147D+00 -0.322259 -0.742029 Vib (Bot) 4 0.426909D+00 -0.369664 -0.851184 Vib (V=0) 0.339911D+01 0.531365 1.223514 Vib (V=0) 1 0.155313D+01 0.191207 0.440269 Vib (V=0) 2 0.155312D+01 0.191206 0.440268 Vib (V=0) 3 0.119045D+01 0.075710 0.174328 Vib (V=0) 4 0.115746D+01 0.063505 0.146227 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.490534D+08 7.690670 17.708421 Rotational 0.447291D+05 4.650591 10.708380 ***** 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 -0.001641351 0.000000000 3 17 0.001421451 0.000820675 0.000000000 4 17 -0.001421451 0.000820675 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001641351 RMS 0.000820675 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 0.30745 Y1 0.00000 0.30745 Z1 0.00000 0.00000 0.05439 X2 -0.02025 0.00000 0.00000 0.02297 Y2 0.00000 -0.18471 0.00000 0.00000 0.20785 Z2 0.00000 0.00000 -0.01813 0.00000 0.00000 X3 -0.14360 -0.07121 0.00000 -0.00136 -0.00387 Y3 -0.07121 -0.06137 0.00000 -0.01381 -0.01157 Z3 0.00000 0.00000 -0.01813 0.00000 0.00000 X4 -0.14360 0.07121 0.00000 -0.00136 0.00387 Y4 0.07121 -0.06137 0.00000 0.01381 -0.01157 Z4 0.00000 0.00000 -0.01813 0.00000 0.00000 Z2 X3 Y3 Z3 X4 Z2 0.00636 X3 0.00000 0.16163 Y3 0.00000 0.08006 0.06919 Z3 0.00588 0.00000 0.00000 0.00636 X4 0.00000 -0.01668 0.00497 0.00000 0.16163 Y4 0.00000 -0.00497 0.00375 0.00000 -0.08006 Z4 0.00588 0.00000 0.00000 0.00588 0.00000 Y4 Z4 Y4 0.06919 Z4 0.00000 0.00636 Eigenvalues --- 0.05436 0.05436 0.07216 0.22613 0.48407 Eigenvalues --- 0.48407 Angle between quadratic step and forces= 0.00 degrees. ClnCor: largest displacement from symmetrization is 1.79D-09 for atom 3. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 1.78D-15 for atom 2. 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 3.53379 -0.00164 0.00000 -0.00726 -0.00726 3.52653 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 -3.06035 0.00142 0.00000 0.00629 0.00629 -3.05406 Y3 -1.76689 0.00082 0.00000 0.00363 0.00363 -1.76327 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 3.06035 -0.00142 0.00000 -0.00629 -0.00629 3.05406 Y4 -1.76689 0.00082 0.00000 0.00363 0.00363 -1.76326 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001641 0.000450 NO RMS Force 0.000821 0.000300 NO Maximum Displacement 0.007258 0.001800 NO RMS Displacement 0.003629 0.001200 NO Predicted change in Energy=-1.787021D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CH-LAPTOP-13|Freq|RB3LYP|LANL2MB|B1Cl3|CC1007|08-Mar-2010|0|| # freq b3lyp/lanl2mb geom=connectivity||BCl3 Vibrational Analysis||0,1 |B,0.,0.,0.|Cl,-0.0000002475,1.87,0.|Cl,-1.6194673813,-0.9350002143,0. |Cl,1.6194676288,-0.9349997857,0.||Version=IA32W-G09RevA.02|State=1-A1 '|HF=-69.4392634|RMSD=4.712e-009|RMSF=8.207e-004|ZeroPoint=0.0070272|T hermal=0.01166|Dipole=0.,0.,0.|DipoleDeriv=1.6230522,0.,0.,0.,1.623061 5,0.,0.,0.,0.6698772,-0.3029446,0.,0.,0.,-0.7790853,0.,0.,0.,-0.223293 7,-0.6600519,-0.2061728,0.,-0.2061732,-0.421984,0.,0.,0.,-0.2232927,-0 .660052,0.2061728,0.,0.2061732,-0.4219839,0.,0.,0.,-0.2232927|Polar=32 .0398205,0.,32.0394684,0.,0.,5.1057259|PG=D03H [O(B1),3C2(Cl1)]|NImag= 0||0.30744645,0.,0.30744710,0.,0.,0.05438560,-0.02025075,0.00000002,0. ,0.02296672,0.00000002,-0.18471368,0.,-0.00000002,0.20785252,0.,0.,-0. 01812863,0.,0.,0.00636019,-0.14359788,-0.07121451,0.,-0.00135759,-0.00 387453,0.,0.16163104,-0.07121473,-0.06136662,0.,-0.01381353,-0.0115698 1,0.,0.08005791,0.06918819,0.,0.,-0.01812856,0.,0.,0.00588422,0.,0.,0. 00636019,-0.14359792,0.07121449,0.,-0.00135760,0.00387454,0.,-0.016675 91,0.00496950,0.,0.16163109,0.07121471,-0.06136658,0.,0.01381353,-0.01 156980,0.,-0.00496950,0.00374851,0.,-0.08005789,0.06918815,0.,0.,-0.01 812856,0.,0.,0.00588422,0.,0.,0.00588422,0.,0.,0.00636019||0.,0.,0.,0. ,0.00164135,0.,-0.00142145,-0.00082068,0.,0.00142145,-0.00082068,0.||| @ REFRAIN FROM ILLUSIONS, INSIST ON WORK AND NOT WORDS, PATIENTLY SEEK DIVINE AND SCIENTIFIC TRUTH. LAST WORDS OF MARIA MENDELEEVA TO HER SON DMITRI, C. 1850 Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 08 12:53:57 2010.