Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5084. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.01, 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, T. Keith, 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, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 17-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\js4211\Year 3\Labs\Inorg1\JS_MeMgCl_FREQ.chk Default route: MaxDisk=10GB -------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity int=ultrafine scf=conver=9 -------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 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=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,6=9,38=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; ----------- MeMgCl Freq ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Mg 0.46865 0.00001 0.00002 Cl -1.7504 0. -0.00001 C 2.54844 0. -0.00001 H 2.94747 -0.76335 0.67666 H 2.94747 -0.20435 -0.99942 H 2.94748 0.96768 0.32272 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 12 0 0.468648 0.000006 0.000016 2 17 0 -1.750401 -0.000002 -0.000006 3 6 0 2.548436 -0.000003 -0.000009 4 1 0 2.947470 -0.763349 0.676656 5 1 0 2.947467 -0.204351 -0.999421 6 1 0 2.947484 0.967677 0.322723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Cl 2.219049 0.000000 3 C 2.079788 4.298837 0.000000 4 H 2.680506 4.807345 1.095354 0.000000 5 H 2.680519 4.807344 1.095358 1.766837 0.000000 6 H 2.680514 4.807357 1.095354 1.766839 1.766837 6 6 H 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry CH3ClMg Framework group C1[X(CH3ClMg)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.004022 0.043218 0.466634 2 17 0 0.015077 -0.161434 -1.742876 3 6 0 -0.021969 0.235038 2.537479 4 1 0 0.577617 1.091555 2.864090 5 1 0 -1.039414 0.381455 2.915866 6 1 0 0.385557 -0.657478 3.024447 --------------------------------------------------------------------- Rotational constants (GHZ): 160.6344589 2.3321637 2.3321636 Standard basis: 6-31G(d,p) (6D, 7F) There are 68 symmetry adapted cartesian basis functions of A symmetry. There are 68 symmetry adapted basis functions of A symmetry. 68 basis functions, 153 primitive gaussians, 68 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 101.8388489403 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 9.80D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 ExpMin= 4.21D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3678492. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -700.270834987 A.U. after 11 cycles NFock= 11 Conv=0.29D-09 -V/T= 2.0038 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 68 NBasis= 68 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 68 NOA= 19 NOB= 19 NVA= 49 NVB= 49 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111 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=3644434. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 18 vectors produced by pass 0 Test12= 4.43D-15 4.76D-09 XBig12= 6.16D+01 5.69D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 4.43D-15 4.76D-09 XBig12= 4.64D+00 6.23D-01. 18 vectors produced by pass 2 Test12= 4.43D-15 4.76D-09 XBig12= 6.29D-02 9.57D-02. 18 vectors produced by pass 3 Test12= 4.43D-15 4.76D-09 XBig12= 1.90D-04 3.50D-03. 18 vectors produced by pass 4 Test12= 4.43D-15 4.76D-09 XBig12= 6.22D-07 1.69D-04. 11 vectors produced by pass 5 Test12= 4.43D-15 4.76D-09 XBig12= 9.99D-10 1.04D-05. 3 vectors produced by pass 6 Test12= 4.43D-15 4.76D-09 XBig12= 6.38D-13 1.51D-07. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 104 with 21 vectors. Isotropic polarizability for W= 0.000000 44.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.49590 -46.83836 -10.15885 -9.41307 -7.17224 Alpha occ. eigenvalues -- -7.16959 -7.16959 -3.12712 -1.87326 -1.87326 Alpha occ. eigenvalues -- -1.86655 -0.76390 -0.66351 -0.38463 -0.38463 Alpha occ. eigenvalues -- -0.33986 -0.29560 -0.29560 -0.26615 Alpha virt. eigenvalues -- -0.04424 -0.00971 -0.00971 0.05041 0.12821 Alpha virt. eigenvalues -- 0.13281 0.13281 0.19326 0.19326 0.23361 Alpha virt. eigenvalues -- 0.28302 0.28302 0.31328 0.31328 0.31750 Alpha virt. eigenvalues -- 0.40136 0.51320 0.51320 0.54518 0.61940 Alpha virt. eigenvalues -- 0.65175 0.65176 0.72373 0.88035 0.88035 Alpha virt. eigenvalues -- 0.90779 0.91442 0.91442 0.99437 0.99437 Alpha virt. eigenvalues -- 1.01010 1.26914 1.39288 1.51264 1.51264 Alpha virt. eigenvalues -- 2.00388 2.05583 2.10861 2.10861 2.31985 Alpha virt. eigenvalues -- 2.31985 2.68910 2.82356 2.82356 3.18237 Alpha virt. eigenvalues -- 3.43788 3.43789 4.29766 4.44447 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mg 10.735917 0.383890 0.381012 -0.023236 -0.023235 -0.023235 2 Cl 0.383890 16.940282 -0.003584 -0.000010 -0.000010 -0.000010 3 C 0.381012 -0.003584 5.118113 0.368227 0.368228 0.368228 4 H -0.023236 -0.000010 0.368227 0.591995 -0.027138 -0.027138 5 H -0.023235 -0.000010 0.368228 -0.027138 0.591995 -0.027138 6 H -0.023235 -0.000010 0.368228 -0.027138 -0.027138 0.591994 Mulliken charges: 1 1 Mg 0.568888 2 Cl -0.320559 3 C -0.600224 4 H 0.117298 5 H 0.117298 6 H 0.117298 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Mg 0.568888 2 Cl -0.320559 3 C -0.248330 APT charges: 1 1 Mg 1.062064 2 Cl -0.664936 3 C -0.307029 4 H -0.030033 5 H -0.030033 6 H -0.030033 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Mg 1.062064 2 Cl -0.664936 3 C -0.397128 Electronic spatial extent (au): = 510.3469 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0218 Y= 0.2342 Z= 2.5286 Tot= 2.5395 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.2939 YY= -28.3898 ZZ= -39.5633 XY= 0.0090 XZ= 0.0976 YZ= -1.0439 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.7884 YY= 3.6926 ZZ= -7.4809 XY= 0.0090 XZ= 0.0976 YZ= -1.0439 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.4359 YYY= -0.1440 ZZZ= -9.3500 XYY= 0.4324 XXY= 0.1492 XXZ= 0.0115 XZZ= 0.0849 YZZ= -0.8735 YYZ= -0.0343 XYZ= -0.0312 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -42.4110 YYYY= -47.5726 ZZZZ= -664.7806 XXXY= 0.0879 XXXZ= 1.0854 YYYX= 0.6301 YYYZ= -27.3579 ZZZX= 2.9099 ZZZY= -30.8002 XXYY= -14.9113 XXZZ= -110.9461 YYZZ= -111.9028 XXYZ= -8.4784 YYXZ= 2.2310 ZZXY= -0.1414 N-N= 1.018388489403D+02 E-N=-1.869233902904D+03 KE= 6.976320060498D+02 Exact polarizability: 35.803 -0.021 36.027 -0.228 2.437 62.112 Approx polarizability: 46.112 -0.026 46.387 -0.280 2.997 78.469 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.0864 -1.6179 0.0027 0.0043 0.0053 1.9813 Low frequencies --- 107.6425 107.7083 365.3095 Diagonal vibrational polarizability: 74.5228635 74.0622151 9.5424241 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 A A A Frequencies -- 107.6424 107.7083 365.3095 Red. masses -- 5.3668 5.3661 7.3005 Frc consts -- 0.0366 0.0367 0.5740 IR Inten -- 29.3418 29.3373 16.3082 Atom AN X Y Z X Y Z X Y Z 1 12 -0.02 0.36 -0.03 0.37 0.02 0.00 0.00 -0.01 -0.15 2 17 0.01 -0.13 0.01 -0.13 -0.01 0.00 0.00 0.03 0.31 3 6 0.01 -0.25 0.02 -0.25 -0.01 0.00 0.00 -0.04 -0.48 4 1 0.02 -0.39 0.36 -0.42 0.00 0.26 0.00 -0.05 -0.46 5 1 0.02 -0.41 0.11 -0.41 -0.06 -0.41 0.01 -0.04 -0.46 6 1 0.03 -0.45 -0.35 -0.42 -0.01 0.14 0.00 -0.04 -0.46 4 5 6 A A A Frequencies -- 617.6830 617.7083 621.5887 Red. masses -- 1.2172 1.2171 8.6460 Frc consts -- 0.2736 0.2736 1.9682 IR Inten -- 91.2658 91.2595 79.6325 Atom AN X Y Z X Y Z X Y Z 1 12 0.04 -0.01 0.00 -0.01 -0.04 0.00 0.00 0.04 0.46 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.13 3 6 -0.12 0.03 0.00 0.03 0.12 -0.01 0.00 -0.04 -0.43 4 1 0.24 -0.11 -0.27 -0.03 -0.13 0.71 0.00 -0.04 -0.43 5 1 0.17 0.01 0.74 -0.05 -0.26 -0.08 0.00 -0.04 -0.44 6 1 0.24 -0.06 -0.45 -0.08 -0.25 -0.57 0.00 -0.04 -0.44 7 8 9 A A A Frequencies -- 1188.6821 1472.1110 1472.1362 Red. masses -- 1.1967 1.0577 1.0577 Frc consts -- 0.9962 1.3505 1.3505 IR Inten -- 5.0248 0.1821 0.1822 Atom AN X Y Z X Y Z X Y Z 1 12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.13 -0.02 0.06 -0.01 0.06 0.02 0.00 4 1 0.14 0.13 -0.54 0.54 -0.29 -0.15 -0.28 0.34 -0.28 5 1 -0.22 -0.02 -0.53 -0.14 -0.68 -0.06 0.11 -0.28 0.31 6 1 0.10 -0.25 -0.50 -0.15 0.14 0.29 -0.66 -0.32 -0.01 10 11 12 A A A Frequencies -- 3036.1989 3117.7606 3117.7969 Red. masses -- 1.0323 1.0995 1.0995 Frc consts -- 5.6070 6.2972 6.2973 IR Inten -- 16.5179 12.2733 12.2734 Atom AN X Y Z X Y Z X Y Z 1 12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.05 0.09 -0.02 0.00 0.02 0.09 -0.01 4 1 -0.32 -0.46 -0.15 -0.17 -0.28 -0.10 -0.41 -0.57 -0.22 5 1 0.54 -0.08 -0.18 -0.75 0.11 0.28 -0.06 0.03 0.02 6 1 -0.22 0.48 -0.23 -0.16 0.39 -0.21 0.26 -0.54 0.30 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 12 and mass 23.98505 Atom 2 has atomic number 17 and mass 34.96885 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Molecular mass: 73.97737 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 11.23508 773.84843 773.84845 X -0.00862 -0.00028 0.99996 Y 0.09223 0.99574 0.00107 Z 0.99570 -0.09223 0.00855 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 7.70923 0.11193 0.11193 Rotational constants (GHZ): 160.63446 2.33216 2.33216 Zero-point vibrational energy 94758.2 (Joules/Mol) 22.64774 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 154.87 154.97 525.60 888.71 888.74 (Kelvin) 894.33 1710.25 2118.04 2118.07 4368.41 4485.76 4485.81 Zero-point correction= 0.036091 (Hartree/Particle) Thermal correction to Energy= 0.041187 Thermal correction to Enthalpy= 0.042131 Thermal correction to Gibbs Free Energy= 0.008260 Sum of electronic and zero-point Energies= -700.234744 Sum of electronic and thermal Energies= -700.229648 Sum of electronic and thermal Enthalpies= -700.228704 Sum of electronic and thermal Free Energies= -700.262575 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 25.845 14.745 71.288 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.820 Rotational 0.889 2.981 23.424 Vibrational 24.068 8.783 9.044 Vibration 1 0.606 1.943 3.311 Vibration 2 0.606 1.943 3.310 Vibration 3 0.739 1.544 1.099 Vibration 4 0.977 0.995 0.420 Vibration 5 0.977 0.994 0.420 Q Log10(Q) Ln(Q) Total Bot 0.158800D-03 -3.799149 -8.747865 Total V=0 0.633491D+13 12.801741 29.477097 Vib (Bot) 0.216250D-15 -15.665043 -36.070096 Vib (Bot) 1 0.190365D+01 0.279587 0.643772 Vib (Bot) 2 0.190246D+01 0.279315 0.643147 Vib (Bot) 3 0.499958D+00 -0.301066 -0.693231 Vib (Bot) 4 0.237336D+00 -0.624637 -1.438280 Vib (Bot) 5 0.237320D+00 -0.624666 -1.438348 Vib (V=0) 0.862674D+01 0.935847 2.154867 Vib (V=0) 1 0.246822D+01 0.392383 0.903496 Vib (V=0) 2 0.246707D+01 0.392181 0.903029 Vib (V=0) 3 0.120708D+01 0.081735 0.188202 Vib (V=0) 4 0.105347D+01 0.022622 0.052089 Vib (V=0) 5 0.105346D+01 0.022619 0.052082 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250094D+08 7.398104 17.034763 Rotational 0.293623D+05 4.467790 10.287468 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 12 0.000000758 0.000000054 -0.000000475 2 17 -0.000000330 0.000000037 -0.000000012 3 6 -0.000000393 -0.000000854 -0.000001354 4 1 0.000000434 0.000000073 0.000000498 5 1 -0.000001123 0.000000612 0.000001415 6 1 0.000000654 0.000000077 -0.000000072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001415 RMS 0.000000673 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 0.22000 Y1 0.00000 0.01785 Z1 0.00000 0.00000 0.01787 X2 -0.11486 0.00000 0.00000 0.11719 Y2 0.00000 -0.00488 0.00000 0.00000 0.00190 Z2 0.00000 0.00000 -0.00489 0.00000 0.00000 X3 -0.08664 0.00000 0.00000 0.00143 0.00000 Y3 0.00000 -0.01145 0.00000 0.00000 0.00332 Z3 0.00000 0.00000 -0.01145 0.00000 0.00000 X4 -0.00617 0.00820 -0.00726 -0.00126 -0.00089 Y4 -0.00061 -0.00041 -0.00083 -0.00006 -0.00014 Z4 0.00054 -0.00083 -0.00061 0.00005 0.00021 X5 -0.00617 0.00219 0.01073 -0.00126 -0.00024 Y5 -0.00016 -0.00128 0.00033 -0.00001 0.00008 Z5 -0.00080 0.00033 0.00026 -0.00007 -0.00008 X6 -0.00617 -0.01039 -0.00346 -0.00126 0.00113 Y6 0.00077 0.00016 0.00050 0.00007 -0.00029 Z6 0.00026 0.00050 -0.00118 0.00002 -0.00013 Z2 X3 Y3 Z3 X4 Z2 0.00191 X3 0.00000 0.28749 Y3 0.00000 0.00001 0.47979 Z3 0.00332 0.00000 -0.00001 0.47979 X4 0.00079 -0.06743 0.08738 -0.07746 0.06948 Y4 0.00021 0.06689 -0.17101 0.11411 -0.07554 Z4 -0.00009 -0.05930 0.11411 -0.14343 0.06697 X5 -0.00117 -0.06742 0.02339 0.11440 0.00269 Y5 -0.00008 0.01791 -0.05150 -0.04511 -0.00970 Z5 -0.00031 0.08758 -0.04511 -0.26293 0.00833 X6 0.00038 -0.06743 -0.11077 -0.03694 0.00269 Y6 -0.00013 -0.08481 -0.24915 -0.06899 -0.00944 Z6 0.00006 -0.02828 -0.06899 -0.06529 0.00863 Y4 Z4 X5 Y5 Z5 Y4 0.18786 Z4 -0.12757 0.15704 X5 -0.00275 -0.01249 0.06948 Y5 0.00404 0.02173 -0.02023 0.05426 Z5 -0.00471 -0.01864 -0.09891 0.05043 0.29062 X6 0.01207 0.00423 0.00269 0.01219 0.00386 Y6 -0.02034 -0.00766 -0.00237 -0.00560 -0.00085 Z6 0.01879 0.00574 -0.01257 -0.02730 -0.00900 X6 Y6 Z6 X6 0.06949 Y6 0.09578 0.27521 Z6 0.03194 0.07713 0.06968 ITU= 0 Eigenvalues --- 0.00421 0.00422 0.03717 0.03718 0.03849 Eigenvalues --- 0.10274 0.10274 0.14359 0.30142 0.51106 Eigenvalues --- 0.70293 0.70295 Angle between quadratic step and forces= 72.57 degrees. Linear search not attempted -- first point. TrRot= 0.000000 -0.000002 -0.000004 0.000001 -0.000002 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.88562 0.00000 0.00000 0.00000 0.00000 0.88562 Y1 0.00001 0.00000 0.00000 0.00002 0.00002 0.00003 Z1 0.00003 0.00000 0.00000 0.00001 0.00001 0.00004 X2 -3.30778 0.00000 0.00000 0.00000 0.00000 -3.30778 Y2 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 Z2 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00003 X3 4.81585 0.00000 0.00000 0.00000 0.00000 4.81584 Y3 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 Z3 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 X4 5.56991 0.00000 0.00000 0.00001 0.00001 5.56992 Y4 -1.44252 0.00000 0.00000 -0.00001 0.00000 -1.44252 Z4 1.27869 0.00000 0.00000 -0.00001 0.00000 1.27869 X5 5.56991 0.00000 0.00000 -0.00004 -0.00004 5.56986 Y5 -0.38617 0.00000 0.00000 0.00000 0.00000 -0.38617 Z5 -1.88863 0.00000 0.00000 -0.00001 0.00000 -1.88863 X6 5.56994 0.00000 0.00000 0.00003 0.00003 5.56997 Y6 1.82864 0.00000 0.00000 -0.00001 0.00000 1.82864 Z6 0.60986 0.00000 0.00000 -0.00001 0.00000 0.60985 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000041 0.001800 YES RMS Displacement 0.000014 0.001200 YES Predicted change in Energy=-2.675308D-11 Optimization completed. -- Stationary point found. 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File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 17 13:37:50 2013.