Entering Link 1 = C:\G09W\l1.exe PID= 5976. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 28-Feb-2013 ****************************************** %chk=\\ic.ac.uk\homes\jg1909\3rd Year\Computational Labs\3rdyearlab\NH3BH3\NH3BH 3_frequency.chk ------------------------------------------------------ # freq b3lyp/6-31g(d,p) nosymm integral=grid=ultrafine ------------------------------------------------------ 1/10=4,30=1,38=1/1,3; 2/12=2,15=1,17=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=-5/1,2,3; 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=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ---------------- NH3BH3 frequency ---------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: H -3.39526 1.77758 -0.00003 H -3.39518 0.0211 -1.01412 H -3.3952 0.02112 1.01409 H -1.05665 -0.34407 0.00001 H -1.05668 1.08206 -0.82338 H -1.05669 1.08207 0.82338 B -3.09027 0.60661 -0.00002 N -1.4222 0.60668 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 1 0 -3.395262 1.777583 -0.000025 2 1 0 -3.395183 0.021103 -1.014116 3 1 0 -3.395202 0.021115 1.014087 4 1 0 -1.056647 -0.344074 0.000013 5 1 0 -1.056678 1.082058 -0.823379 6 1 0 -1.056694 1.082073 0.823379 7 5 0 -3.090266 0.606614 -0.000015 8 7 0 -1.422203 0.606676 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028202 0.000000 3 H 2.028202 2.028203 0.000000 4 H 3.157618 2.574988 2.574985 0.000000 5 H 2.575003 2.574997 3.157622 1.646763 0.000000 6 H 2.575001 3.157622 2.574999 1.646763 1.646758 7 B 1.210038 1.210041 1.210040 2.244864 2.244873 8 N 2.294338 2.294336 2.294336 1.018605 1.018603 6 7 8 6 H 0.000000 7 B 2.244873 0.000000 8 N 1.018602 1.668063 0.000000 Symmetry turned off by external request. This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 73.4686870 17.4993387 17.4993345 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4350297606 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 60 RedAO= T NBF= 60 NBsUse= 60 1.00D-06 NBFU= 60 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Symmetry not used in FoFCou. 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=2764848. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. DSYEVD returned Info= 121 IAlg= 4 N= 60 NDim= 60 NE2= 528140 trying DSYEV. SCF Done: E(RB3LYP) = -83.2246889351 A.U. after 11 cycles Convg = 0.4074D-08 -V/T = 2.0104 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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=11111111 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=2498484. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=5. 24 vectors produced by pass 0 Test12= 1.70D-15 3.70D-09 XBig12= 1.38D+01 1.88D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.70D-15 3.70D-09 XBig12= 1.66D-01 1.21D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.36D-04 8.02D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.75D-07 3.47D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.47D-10 6.33D-06. 4 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.83D-13 1.11D-07. Inverted reduced A of dimension 124 with in-core refinement. Isotropic polarizability for W= 0.000000 23.72 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. ********************************************************************** Alpha occ. eigenvalues -- -14.41343 -6.67465 -0.94739 -0.54784 -0.54784 Alpha occ. eigenvalues -- -0.50377 -0.34682 -0.26699 -0.26699 Alpha virt. eigenvalues -- 0.02812 0.10580 0.10580 0.18568 0.22063 Alpha virt. eigenvalues -- 0.22063 0.24956 0.45500 0.45500 0.47855 Alpha virt. eigenvalues -- 0.65294 0.65294 0.66862 0.78872 0.80133 Alpha virt. eigenvalues -- 0.80133 0.88737 0.95655 0.95655 0.99942 Alpha virt. eigenvalues -- 1.18498 1.18498 1.44148 1.54901 1.54901 Alpha virt. eigenvalues -- 1.66068 1.76070 1.76070 2.00515 2.08658 Alpha virt. eigenvalues -- 2.18092 2.18092 2.27029 2.27029 2.29435 Alpha virt. eigenvalues -- 2.44310 2.44310 2.44799 2.69152 2.69152 Alpha virt. eigenvalues -- 2.72447 2.90642 2.90642 3.04019 3.16339 Alpha virt. eigenvalues -- 3.21877 3.21877 3.40167 3.40167 3.63707 Alpha virt. eigenvalues -- 4.11335 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766713 -0.020038 -0.020038 0.003400 -0.001439 -0.001439 2 H -0.020038 0.766715 -0.020038 -0.001439 -0.001439 0.003400 3 H -0.020038 -0.020038 0.766715 -0.001439 0.003400 -0.001439 4 H 0.003400 -0.001439 -0.001439 0.418971 -0.021357 -0.021357 5 H -0.001439 -0.001439 0.003400 -0.021357 0.418971 -0.021358 6 H -0.001439 0.003400 -0.001439 -0.021357 -0.021358 0.418971 7 B 0.417344 0.417343 0.417343 -0.017535 -0.017535 -0.017535 8 N -0.027546 -0.027546 -0.027546 0.338484 0.338484 0.338484 7 8 1 H 0.417344 -0.027546 2 H 0.417343 -0.027546 3 H 0.417343 -0.027546 4 H -0.017535 0.338484 5 H -0.017535 0.338484 6 H -0.017535 0.338484 7 B 3.582089 0.182850 8 N 0.182850 6.475918 Mulliken atomic charges: 1 1 H -0.116957 2 H -0.116958 3 H -0.116958 4 H 0.302273 5 H 0.302272 6 H 0.302273 7 B 0.035637 8 N -0.591582 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315236 8 N 0.315236 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 H -0.235383 2 H -0.235387 3 H -0.235387 4 H 0.180593 5 H 0.180591 6 H 0.180591 7 B 0.527713 8 N -0.363330 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 B -0.178444 8 N 0.178444 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 457.5189 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5651 Y= 0.0002 Z= 0.0001 Tot= 5.5651 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0769 YY= -15.5748 ZZ= -15.5751 XY= 3.3756 XZ= -0.0002 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.3346 YY= 8.1674 ZZ= 8.1672 XY= 3.3756 XZ= -0.0002 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 199.8828 YYY= -29.9364 ZZZ= 0.0005 XYY= 43.6967 XXY= -24.3114 XXZ= 0.0005 XZZ= 41.6491 YZZ= -7.8565 YYZ= 0.0002 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -935.6718 YYYY= -72.5484 ZZZZ= -34.2963 XXXY= 121.2542 XXXZ= -0.0023 YYYX= 79.6814 YYYZ= 0.0004 ZZZX= -0.0016 ZZZY= 0.0003 XXYY= -145.4231 XXZZ= -130.6751 YYZZ= -15.2323 XXYZ= 0.0004 YYXZ= -0.0007 ZZXY= 22.6217 N-N= 4.043502976056D+01 E-N=-2.729566365254D+02 KE= 8.236639795313D+01 Exact polarizability: 22.953 0.000 24.110 0.000 0.000 24.110 Approx polarizability: 26.342 0.000 31.244 0.000 0.000 31.244 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 --- -0.0010 0.0008 0.0008 16.7776 17.3708 37.1881 Low frequencies --- 265.8048 632.2145 639.3206 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 -- 265.8048 632.2145 639.3206 Red. masses -- 1.0078 5.0013 1.0452 Frc consts -- 0.0420 1.1778 0.2517 IR Inten -- 0.0000 14.0334 3.5515 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.36 0.29 -0.03 0.00 0.46 0.11 0.00 2 1 0.00 -0.32 0.18 0.29 0.02 0.03 -0.23 0.14 -0.02 3 1 0.00 0.32 0.18 0.29 0.02 -0.03 -0.23 0.14 0.02 4 1 0.00 0.00 -0.45 -0.36 0.00 0.00 0.59 0.17 0.00 5 1 0.00 0.39 0.22 -0.36 0.00 0.00 -0.29 0.20 0.02 6 1 0.00 -0.39 0.22 -0.36 0.00 0.00 -0.30 0.20 -0.02 7 5 0.00 0.00 0.00 0.48 0.00 0.00 0.00 -0.03 0.00 8 7 0.00 0.00 0.00 -0.36 0.00 0.00 0.00 -0.05 0.00 4 5 6 A A A Frequencies -- 639.3695 1069.3435 1069.3565 Red. masses -- 1.0452 1.3345 1.3345 Frc consts -- 0.2517 0.8991 0.8991 IR Inten -- 3.5484 40.5041 40.5084 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.15 0.63 0.04 0.00 0.00 0.00 0.17 2 1 -0.40 -0.02 0.12 -0.32 0.14 -0.06 -0.54 -0.06 0.07 3 1 0.40 0.02 0.12 -0.31 0.14 0.06 0.55 0.05 0.07 4 1 0.00 0.00 0.21 -0.45 -0.07 0.00 0.00 0.00 -0.13 5 1 0.51 0.02 0.18 0.22 -0.11 -0.03 -0.39 -0.02 -0.08 6 1 -0.51 -0.02 0.18 0.23 -0.11 0.02 0.39 0.03 -0.08 7 5 0.00 0.00 -0.03 0.00 -0.14 0.00 0.00 0.00 -0.14 8 7 0.00 0.00 -0.05 0.00 0.11 0.00 0.00 0.00 0.11 7 8 9 A A A Frequencies -- 1196.4690 1203.7797 1203.7836 Red. masses -- 1.1451 1.0609 1.0609 Frc consts -- 0.9659 0.9058 0.9058 IR Inten -- 109.0434 3.4968 3.4983 Atom AN X Y Z X Y Z X Y Z 1 1 0.55 0.17 0.00 -0.01 0.00 0.75 -0.28 -0.13 -0.02 2 1 0.55 -0.09 -0.15 0.25 -0.37 0.08 0.13 0.54 -0.38 3 1 0.55 -0.09 0.15 -0.24 0.39 0.10 0.15 0.52 0.38 4 1 -0.02 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 0.00 5 1 -0.02 0.00 0.00 0.02 -0.01 0.00 -0.01 -0.01 -0.01 6 1 -0.02 0.00 0.00 -0.02 0.01 0.00 -0.01 -0.01 0.01 7 5 -0.11 0.00 0.00 0.00 0.00 -0.07 0.00 -0.07 0.00 8 7 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 10 11 12 A A A Frequencies -- 1329.3216 1676.2195 1676.2237 Red. masses -- 1.1792 1.0555 1.0555 Frc consts -- 1.2277 1.7474 1.7474 IR Inten -- 113.5379 27.5508 27.5531 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.02 2 1 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.00 3 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 0.01 0.00 4 1 0.53 0.21 0.00 -0.29 -0.15 -0.04 -0.02 -0.01 0.75 5 1 0.53 -0.11 0.18 0.16 0.50 0.38 -0.24 0.42 0.10 6 1 0.53 -0.11 -0.18 0.13 0.54 -0.39 0.26 -0.36 0.05 7 5 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 8 7 -0.11 0.00 0.00 0.00 -0.06 0.00 0.00 0.00 -0.06 13 14 15 A A A Frequencies -- 2470.3610 2530.2842 2530.3201 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6740 4.2158 4.2160 IR Inten -- 67.2100 231.3333 231.3220 Atom AN X Y Z X Y Z X Y Z 1 1 -0.15 0.56 0.00 0.00 0.01 -0.02 -0.22 0.78 0.00 2 1 -0.15 -0.28 -0.48 0.19 0.35 0.59 0.11 0.18 0.34 3 1 -0.15 -0.28 0.48 -0.19 -0.34 0.58 0.11 0.19 -0.35 4 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 5 1 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 6 1 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 7 5 0.04 0.00 0.00 0.00 0.00 -0.10 0.00 -0.10 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 3462.6610 3579.5926 3579.6255 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2551 8.2447 8.2449 IR Inten -- 2.5089 27.9224 27.9226 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 4 1 -0.18 0.55 0.00 -0.28 0.76 0.00 -0.01 0.03 -0.02 5 1 -0.18 -0.27 0.47 0.15 0.19 -0.36 -0.24 -0.33 0.55 6 1 -0.18 -0.27 -0.47 0.13 0.17 0.32 0.25 0.34 0.58 7 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.04 0.00 0.00 0.00 -0.08 0.00 0.00 0.00 -0.08 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 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 Atom 7 has atomic number 5 and mass 11.00931 Atom 8 has atomic number 7 and mass 14.00307 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.56477 103.13197 103.13199 X 1.00000 -0.00004 -0.00001 Y 0.00004 0.99981 0.01952 Z 0.00001 -0.01952 0.99981 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52594 0.83983 0.83983 Rotational constants (GHZ): 73.46869 17.49934 17.49933 Zero-point vibrational energy 183950.1 (Joules/Mol) 43.96512 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 382.43 909.61 919.84 919.91 1538.54 (Kelvin) 1538.56 1721.45 1731.97 1731.97 1912.59 2411.70 2411.71 3554.29 3640.51 3640.56 4981.99 5150.23 5150.28 Zero-point correction= 0.070063 (Hartree/Particle) Thermal correction to Energy= 0.073903 Thermal correction to Enthalpy= 0.074848 Thermal correction to Gibbs Free Energy= 0.046566 Sum of electronic and zero-point Energies= -83.154626 Sum of electronic and thermal Energies= -83.150786 Sum of electronic and thermal Enthalpies= -83.149841 Sum of electronic and thermal Free Energies= -83.178123 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.375 12.007 59.524 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.196 Vibrational 44.598 6.045 3.095 Vibration 1 0.672 1.736 1.623 Q Log10(Q) Ln(Q) Total Bot 0.381242D-21 -21.418799 -49.318607 Total V=0 0.642423D+11 10.807821 24.885928 Vib (Bot) 0.968415D-32 -32.013938 -73.714817 Vib (Bot) 1 0.728626D+00 -0.137496 -0.316595 Vib (V=0) 0.163186D+01 0.212682 0.489718 Vib (V=0) 1 0.138368D+01 0.141037 0.324749 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578624D+04 3.762396 8.663237 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000040134 -0.000114266 0.000000007 2 1 0.000039743 0.000057562 0.000099364 3 1 0.000039700 0.000057552 -0.000099292 4 1 -0.000052191 0.000099217 0.000000015 5 1 -0.000051607 -0.000048716 0.000083877 6 1 -0.000051488 -0.000048622 -0.000083624 7 5 -0.000021148 -0.000000274 -0.000000064 8 7 0.000056856 -0.000002453 -0.000000284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114266 RMS 0.000059342 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. ITU= 0 Eigenvalues --- 0.00269 0.01760 0.01760 0.04247 0.05835 Eigenvalues --- 0.05835 0.08908 0.08908 0.12357 0.14023 Eigenvalues --- 0.14023 0.19805 0.30422 0.50806 0.50807 Eigenvalues --- 0.61173 0.94707 0.94709 Angle between quadratic step and forces= 45.50 degrees. Linear search not attempted -- first point. TrRot= 0.000007 -0.000001 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 -6.41612 0.00004 0.00000 0.00052 0.00053 -6.41559 Y1 3.35915 -0.00011 0.00000 -0.00050 -0.00050 3.35865 Z1 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 X2 -6.41597 0.00004 0.00000 0.00050 0.00051 -6.41545 Y2 0.03988 0.00006 0.00000 0.00025 0.00025 0.04013 Z2 -1.91640 0.00010 0.00000 0.00043 0.00043 -1.91597 X3 -6.41600 0.00004 0.00000 0.00050 0.00051 -6.41549 Y3 0.03990 0.00006 0.00000 0.00025 0.00025 0.04015 Z3 1.91635 -0.00010 0.00000 -0.00043 -0.00043 1.91592 X4 -1.99677 -0.00005 0.00000 -0.00056 -0.00056 -1.99733 Y4 -0.65021 0.00010 0.00000 0.00016 0.00016 -0.65005 Z4 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 X5 -1.99683 -0.00005 0.00000 -0.00058 -0.00057 -1.99741 Y5 2.04479 -0.00005 0.00000 -0.00007 -0.00007 2.04472 Z5 -1.55596 0.00008 0.00000 0.00013 0.00013 -1.55583 X6 -1.99686 -0.00005 0.00000 -0.00058 -0.00057 -1.99744 Y6 2.04482 -0.00005 0.00000 -0.00008 -0.00008 2.04474 Z6 1.55596 -0.00008 0.00000 -0.00013 -0.00013 1.55583 X7 -5.83976 -0.00002 0.00000 0.00041 0.00041 -5.83934 Y7 1.14633 0.00000 0.00000 0.00000 0.00000 1.14633 Z7 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 X8 -2.68757 0.00006 0.00000 -0.00027 -0.00026 -2.68784 Y8 1.14645 0.00000 0.00000 0.00000 0.00000 1.14645 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.000574 0.001800 YES RMS Displacement 0.000343 0.001200 YES Predicted change in Energy=-1.712569D-07 Optimization completed. -- Stationary point found. 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13,0.00011427,0.,-0.00003974,-0.00005756,-0.00009936,-0.00003970,-0.00 005755,0.00009929,0.00005219,-0.00009922,-0.00000002,0.00005161,0.0000 4872,-0.00008388,0.00005149,0.00004862,0.00008362,0.00002115,0.0000002 7,0.00000006,-0.00005686,0.00000245,0.00000028|||@ We make a living by what we get, we make a life by what we give. -- Sir Winston Churchill There are more things in heaven and earth, Horatio, than are dreamt of in your philosophy. -- Hamlet, Act I, Scene 5 The chemist is a guest at the physicist's table and frequently dines well. -- Richard Bersohn Job cpu time: 0 days 0 hours 1 minutes 42.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 28 13:55:20 2013.