Entering Link 1 = C:\G09W\l1.exe PID= 5068. 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 21-Jan-2013 ****************************************** %chk=\\ic.ac.uk\homes\cma209\Desktop\3rd Yr Lab\BH3NH3 FREQ.chk ------------------------------------------------ # freq b3lyp/6-31g(d,p) nosymm geom=connectivity ------------------------------------------------ 1/10=4,30=1,38=1,57=2/1,3; 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=-5/1,2,3; 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; ----------- BH3NH3 FREQ ----------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: H -2.31334 2.33499 -0.00003 H -2.31315 0.57844 -1.01411 H -2.31317 0.57845 1.01408 H 0.02519 0.21328 0.00001 H 0.02532 1.63944 -0.82338 H 0.02531 1.63946 0.82338 B -2.00835 1.16403 -0.00002 N -0.34021 1.16408 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 -2.313340 2.334985 -0.000025 2 1 0 -2.313149 0.578440 -1.014111 3 1 0 -2.313168 0.578453 1.014082 4 1 0 0.025185 0.213280 0.000013 5 1 0 0.025323 1.639443 -0.823378 6 1 0 0.025306 1.639458 0.823378 7 5 0 -2.008347 1.164031 -0.000015 8 7 0 -0.340208 1.164075 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028256 0.000000 3 H 2.028255 2.028193 0.000000 4 H 3.157583 2.574800 2.574797 0.000000 5 H 2.575079 2.574987 3.157610 1.646789 0.000000 6 H 2.575076 3.157609 2.574987 1.646789 1.646756 7 B 1.210022 1.210046 1.210046 2.244812 2.244940 8 N 2.294402 2.294316 2.294316 1.018589 1.018597 6 7 8 6 H 0.000000 7 B 2.244939 0.000000 8 N 1.018597 1.668139 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 73.4666802 17.4986340 17.4984872 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 40.4345702958 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=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. 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=2651068. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2246903210 A.U. after 11 cycles Convg = 0.6363D-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=2497791. 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 1.22D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.36D-04 8.07D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.76D-07 3.48D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.47D-10 6.35D-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 -- -14.41342 -6.67466 -0.94738 -0.54785 -0.54783 Alpha occ. eigenvalues -- -0.50375 -0.34681 -0.26700 -0.26699 Alpha virt. eigenvalues -- 0.02812 0.10581 0.10581 0.18566 0.22063 Alpha virt. eigenvalues -- 0.22064 0.24955 0.45500 0.45500 0.47855 Alpha virt. eigenvalues -- 0.65292 0.65294 0.66862 0.78870 0.80134 Alpha virt. eigenvalues -- 0.80135 0.88739 0.95654 0.95656 0.99940 Alpha virt. eigenvalues -- 1.18497 1.18499 1.44147 1.54901 1.54902 Alpha virt. eigenvalues -- 1.66067 1.76066 1.76069 2.00514 2.08657 Alpha virt. eigenvalues -- 2.18091 2.18093 2.27031 2.27033 2.29435 Alpha virt. eigenvalues -- 2.44310 2.44314 2.44792 2.69149 2.69152 Alpha virt. eigenvalues -- 2.72441 2.90644 2.90647 3.04020 3.16343 Alpha virt. eigenvalues -- 3.21875 3.21878 3.40165 3.40169 3.63707 Alpha virt. eigenvalues -- 4.11335 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766703 -0.020035 -0.020035 0.003399 -0.001438 -0.001438 2 H -0.020035 0.766740 -0.020045 -0.001438 -0.001439 0.003400 3 H -0.020035 -0.020045 0.766740 -0.001438 0.003400 -0.001439 4 H 0.003399 -0.001438 -0.001438 0.418944 -0.021354 -0.021354 5 H -0.001438 -0.001439 0.003400 -0.021354 0.418967 -0.021359 6 H -0.001438 0.003400 -0.001439 -0.021354 -0.021359 0.418967 7 B 0.417344 0.417339 0.417339 -0.017534 -0.017532 -0.017532 8 N -0.027543 -0.027549 -0.027549 0.338493 0.338483 0.338483 7 8 1 H 0.417344 -0.027543 2 H 0.417339 -0.027549 3 H 0.417339 -0.027549 4 H -0.017534 0.338493 5 H -0.017532 0.338483 6 H -0.017532 0.338483 7 B 3.582045 0.182831 8 N 0.182831 6.475975 Mulliken atomic charges: 1 1 H -0.116957 2 H -0.116972 3 H -0.116972 4 H 0.302283 5 H 0.302271 6 H 0.302272 7 B 0.035698 8 N -0.591623 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315203 8 N 0.315203 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 H -0.235375 2 H -0.235413 3 H -0.235413 4 H 0.180612 5 H 0.180589 6 H 0.180589 7 B 0.527820 8 N -0.363407 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 -0.178382 8 N 0.178382 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 287.7186 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5648 Y= 0.0002 Z= 0.0001 Tot= 5.5648 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.0338 YY= -15.5743 ZZ= -15.5751 XY= 6.4774 XZ= -0.0001 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.3061 YY= 4.1535 ZZ= 4.1526 XY= 6.4774 XZ= -0.0001 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 89.3403 YYY= -55.9792 ZZZ= 0.0005 XYY= 32.3369 XXY= -32.6317 XXZ= 0.0003 XZZ= 24.7976 YZZ= -16.5379 YYZ= 0.0003 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -323.9057 YYYY= -168.3250 ZZZZ= -34.2963 XXXY= 103.9933 XXXZ= -0.0011 YYYX= 96.2898 YYYZ= 0.0008 ZZZX= -0.0010 ZZZY= 0.0005 XXYY= -96.7662 XXZZ= -58.7830 YYZZ= -28.8296 XXYZ= 0.0003 YYXZ= -0.0005 ZZXY= 27.9431 N-N= 4.043457029578D+01 E-N=-2.729557634242D+02 KE= 8.236639744511D+01 Exact polarizability: 22.953 0.000 24.110 0.000 0.000 24.111 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 18.5298 23.7970 41.0509 Low frequencies --- 266.2912 632.2325 639.8330 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 -- 266.2826 632.2325 639.8330 Red. masses -- 1.0078 4.9941 1.0453 Frc consts -- 0.0421 1.1761 0.2521 IR Inten -- 0.0000 14.0031 3.5515 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.36 0.28 -0.03 0.00 0.46 0.11 0.00 2 1 0.00 -0.32 0.18 0.29 0.01 0.03 -0.23 0.14 -0.02 3 1 0.00 0.32 0.18 0.29 0.01 -0.03 -0.23 0.14 0.02 4 1 0.00 0.00 -0.45 -0.37 -0.01 0.00 0.58 0.17 0.00 5 1 0.00 0.39 0.22 -0.35 0.00 0.00 -0.29 0.20 0.02 6 1 0.00 -0.39 0.22 -0.35 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 -- 639.9377 1069.2390 1069.5997 Red. masses -- 1.0452 1.3349 1.3342 Frc consts -- 0.2522 0.8992 0.8993 IR Inten -- 3.5403 40.5831 40.4672 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.16 0.00 0.00 0.17 0.63 0.04 0.00 2 1 -0.40 -0.02 0.12 -0.54 -0.06 0.07 -0.31 0.14 -0.06 3 1 0.40 0.02 0.12 0.54 0.06 0.07 -0.31 0.14 0.06 4 1 0.00 0.00 0.21 0.00 0.00 -0.13 -0.45 -0.07 0.00 5 1 0.51 0.01 0.18 -0.39 -0.03 -0.08 0.22 -0.11 -0.03 6 1 -0.51 -0.02 0.18 0.39 0.03 -0.08 0.22 -0.11 0.03 7 5 0.00 0.00 -0.03 0.00 0.00 -0.14 0.00 -0.14 0.00 8 7 0.00 0.00 -0.05 0.00 0.00 0.11 0.00 0.11 0.00 7 8 9 A A A Frequencies -- 1196.7211 1203.7150 1203.7275 Red. masses -- 1.1450 1.0607 1.0613 Frc consts -- 0.9662 0.9055 0.9060 IR Inten -- 108.6660 3.4538 3.8524 Atom AN X Y Z X Y Z X Y Z 1 1 0.53 0.17 0.00 0.00 0.00 0.75 -0.31 -0.14 -0.01 2 1 0.55 -0.06 -0.17 0.25 -0.38 0.08 0.11 0.54 -0.38 3 1 0.55 -0.06 0.17 -0.24 0.39 0.09 0.11 0.53 0.37 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 0.01 -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 -- 1329.7789 1676.4597 1676.5845 Red. masses -- 1.1793 1.0556 1.0555 Frc consts -- 1.2286 1.7480 1.7480 IR Inten -- 113.6808 27.5775 27.5166 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 -0.01 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 0.00 0.00 0.00 0.75 5 1 0.53 -0.11 0.18 0.14 0.52 0.39 -0.25 0.39 0.08 6 1 0.53 -0.11 -0.18 0.14 0.53 -0.39 0.25 -0.39 0.07 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 -- 2470.4064 2530.4200 2530.4651 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6742 4.2163 4.2164 IR Inten -- 67.2330 231.3718 231.2834 Atom AN X Y Z X Y Z X Y Z 1 1 -0.15 0.56 0.00 -0.01 0.02 -0.01 -0.22 0.78 0.00 2 1 -0.15 -0.28 -0.48 0.19 0.35 0.59 0.10 0.17 0.33 3 1 -0.15 -0.28 0.48 -0.18 -0.34 0.57 0.11 0.19 -0.36 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 -- 3462.6240 3579.4908 3579.5693 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2549 8.2443 8.2446 IR Inten -- 2.5123 27.9222 27.9422 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 4 1 -0.18 0.55 0.00 0.01 -0.02 -0.02 -0.28 0.76 0.00 5 1 -0.18 -0.27 0.47 -0.25 -0.34 0.58 0.13 0.17 -0.32 6 1 -0.18 -0.27 -0.47 0.24 0.33 0.56 0.15 0.19 0.36 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 0.00 -0.08 0.00 -0.08 0.00 ------------------- - 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 -- 24.56544 103.13612 103.13698 X 1.00000 -0.00003 -0.00001 Y 0.00003 0.99999 -0.00366 Z 0.00001 0.00366 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52584 0.83980 0.83979 Rotational constants (GHZ): 73.46668 17.49863 17.49849 Zero-point vibrational energy 183968.2 (Joules/Mol) 43.96946 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 383.12 909.64 920.58 920.73 1538.39 (Kelvin) 1538.91 1721.81 1731.88 1731.89 1913.25 2412.05 2412.23 3554.36 3640.71 3640.77 4981.94 5150.08 5150.20 Zero-point correction= 0.070070 (Hartree/Particle) Thermal correction to Energy= 0.073909 Thermal correction to Enthalpy= 0.074853 Thermal correction to Gibbs Free Energy= 0.046574 Sum of electronic and zero-point Energies= -83.154621 Sum of electronic and thermal Energies= -83.150781 Sum of electronic and thermal Enthalpies= -83.149837 Sum of electronic and thermal Free Energies= -83.178116 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.379 12.003 59.519 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.197 Vibrational 44.601 6.041 3.090 Vibration 1 0.672 1.735 1.620 Q Log10(Q) Ln(Q) Total Bot 0.378048D-21 -21.422453 -49.327022 Total V=0 0.641724D+11 10.807348 24.884839 Vib (Bot) 0.960245D-32 -32.017618 -73.723290 Vib (Bot) 1 0.727144D+00 -0.138380 -0.318631 Vib (V=0) 0.162999D+01 0.212184 0.488571 Vib (V=0) 1 0.138246D+01 0.140653 0.323865 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578657D+04 3.762421 8.663295 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000041549 -0.000112416 -0.000000023 2 1 0.000039023 0.000059896 0.000099526 3 1 0.000038956 0.000059754 -0.000099291 4 1 -0.000053596 0.000098001 0.000000041 5 1 -0.000051049 -0.000050584 0.000084361 6 1 -0.000050765 -0.000050384 -0.000083870 7 5 -0.000021017 -0.000000483 -0.000000228 8 7 0.000056900 -0.000003785 -0.000000517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000112416 RMS 0.000059487 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 --- 0.00270 0.01762 0.01763 0.04247 0.05833 Eigenvalues --- 0.05836 0.08907 0.08909 0.12362 0.14025 Eigenvalues --- 0.14030 0.19816 0.30431 0.50812 0.50813 Eigenvalues --- 0.61179 0.94703 0.94708 Angle between quadratic step and forces= 45.47 degrees. Linear search not attempted -- first point. TrRot= 0.000008 -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 -4.37158 0.00004 0.00000 0.00052 0.00053 -4.37105 Y1 4.41248 -0.00011 0.00000 -0.00050 -0.00050 4.41198 Z1 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 X2 -4.37122 0.00004 0.00000 0.00050 0.00051 -4.37071 Y2 1.09309 0.00006 0.00000 0.00026 0.00025 1.09335 Z2 -1.91639 0.00010 0.00000 0.00043 0.00043 -1.91596 X3 -4.37125 0.00004 0.00000 0.00050 0.00051 -4.37074 Y3 1.09312 0.00006 0.00000 0.00026 0.00026 1.09338 Z3 1.91634 -0.00010 0.00000 -0.00042 -0.00042 1.91591 X4 0.04759 -0.00005 0.00000 -0.00057 -0.00056 0.04703 Y4 0.40304 0.00010 0.00000 0.00016 0.00016 0.40320 Z4 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 X5 0.04785 -0.00005 0.00000 -0.00058 -0.00057 0.04728 Y5 3.09810 -0.00005 0.00000 -0.00007 -0.00007 3.09802 Z5 -1.55596 0.00008 0.00000 0.00013 0.00013 -1.55583 X6 0.04782 -0.00005 0.00000 -0.00058 -0.00057 0.04725 Y6 3.09813 -0.00005 0.00000 -0.00008 -0.00008 3.09805 Z6 1.55596 -0.00008 0.00000 -0.00013 -0.00013 1.55583 X7 -3.79523 -0.00002 0.00000 0.00041 0.00041 -3.79481 Y7 2.19970 0.00000 0.00000 -0.00001 -0.00001 2.19969 Z7 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 X8 -0.64290 0.00006 0.00000 -0.00027 -0.00026 -0.64316 Y8 2.19978 0.00000 0.00000 0.00000 0.00000 2.19978 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.000573 0.001800 YES RMS Displacement 0.000343 0.001200 YES Predicted change in Energy=-1.718318D-07 Optimization completed. -- Stationary point found. 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Job cpu time: 0 days 0 hours 0 minutes 38.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 21 21:45:17 2013.