Entering Link 1 = C:\G09W\l1.exe PID= 3636. 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-Dec-2009 ****************************************** %chk=C:\Documents and Settings\lo07\Desktop\mini project\ab_freq_2.chk --------------------------------------- # freq b3lyp/6-31g(d) 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=1,6=6,7=1,11=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; --------- ab freq 2 --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -0.94776 0.0855 1.09884 H 0.54792 0.77803 1.09884 H 0.39984 -0.86353 1.09884 H 1.16796 -0.10693 -1.24193 H -0.67659 -0.95802 -1.24193 H -0.49137 1.06495 -1.24193 B 0. 0. -0.93744 N 0. 0. 0.73092 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 -0.947756 0.085497 1.098838 2 1 0 0.547921 0.778032 1.098838 3 1 0 0.399835 -0.863529 1.098838 4 1 0 1.167962 -0.106934 -1.241926 5 1 0 -0.676589 -0.958018 -1.241926 6 1 0 -0.491373 1.064952 -1.241926 7 5 0 0.000000 0.000000 -0.937442 8 7 0 0.000000 0.000000 0.730924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.648228 0.000000 3 H 1.648227 1.648227 0.000000 4 H 3.161087 2.578137 2.577136 0.000000 5 H 2.577136 3.161087 2.578137 2.031431 0.000000 6 H 2.578138 2.577136 3.161086 2.031430 2.031431 7 B 2.247663 2.247663 2.247662 1.211726 1.211727 8 N 1.020251 1.020251 1.020250 2.295149 2.295149 6 7 8 6 H 0.000000 7 B 1.211726 0.000000 8 N 2.295149 1.668366 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 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 1 0 -0.085497 -0.947756 1.098838 2 1 0 -0.778032 0.547921 1.098838 3 1 0 0.863529 0.399835 1.098838 4 1 0 0.106934 1.167962 -1.241926 5 1 0 0.958018 -0.676589 -1.241926 6 1 0 -1.064952 -0.491373 -1.241926 7 5 0 0.000000 0.000000 -0.937442 8 7 0 0.000000 0.000000 0.730924 --------------------------------------------------------------------- Rotational constants (GHZ): 73.2761125 17.4811530 17.4811530 Standard basis: 6-31G(d) (6D, 7F) There are 42 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 42 basis functions, 80 primitive gaussians, 42 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.3962411712 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 42 RedAO= T NBF= 42 NBsUse= 42 1.00D-06 NBFU= 42 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. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (E) (E) (A) (E) (E) Virtual (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (E) (E) (E) (E) (A) (A) (A) The electronic state of the initial guess is 1-A. 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=1352923. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2132061134 A.U. after 11 cycles Convg = 0.4561D-08 -V/T = 2.0106 Range of M.O.s used for correlation: 1 42 NBasis= 42 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 42 NOA= 9 NOB= 9 NVA= 33 NVB= 33 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=1229679. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4. 15 vectors produced by pass 0 Test12= 1.98D-15 6.67D-09 XBig12= 1.36D+01 1.87D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 1.98D-15 6.67D-09 XBig12= 2.00D-01 1.59D-01. 15 vectors produced by pass 2 Test12= 1.98D-15 6.67D-09 XBig12= 4.44D-04 5.89D-03. 15 vectors produced by pass 3 Test12= 1.98D-15 6.67D-09 XBig12= 7.64D-07 2.43D-04. 15 vectors produced by pass 4 Test12= 1.98D-15 6.67D-09 XBig12= 1.13D-09 9.18D-06. 6 vectors produced by pass 5 Test12= 1.98D-15 6.67D-09 XBig12= 6.92D-13 2.13D-07. Inverted reduced A of dimension 81 with in-core refinement. Isotropic polarizability for W= 0.000000 23.30 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 (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (E) (E) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41391 -6.67492 -0.94772 -0.54928 -0.54928 Alpha occ. eigenvalues -- -0.50388 -0.34663 -0.26724 -0.26724 Alpha virt. eigenvalues -- 0.02743 0.10441 0.10441 0.18627 0.22171 Alpha virt. eigenvalues -- 0.22171 0.24948 0.46030 0.46030 0.48427 Alpha virt. eigenvalues -- 0.66529 0.66529 0.67323 0.80296 0.83842 Alpha virt. eigenvalues -- 0.83842 0.90178 0.97156 0.97156 1.01072 Alpha virt. eigenvalues -- 1.30832 1.30832 1.44280 1.69023 1.76966 Alpha virt. eigenvalues -- 1.76966 1.90075 1.90075 2.32372 2.32372 Alpha virt. eigenvalues -- 2.38927 3.55017 3.76293 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.379882 -0.020397 -0.020397 0.003311 -0.001503 -0.001492 2 H -0.020397 0.379882 -0.020397 -0.001492 0.003311 -0.001503 3 H -0.020397 -0.020397 0.379882 -0.001503 -0.001492 0.003311 4 H 0.003311 -0.001492 -0.001503 0.735520 -0.020000 -0.020000 5 H -0.001503 0.003311 -0.001492 -0.020000 0.735520 -0.020000 6 H -0.001492 -0.001503 0.003311 -0.020000 -0.020000 0.735520 7 B -0.014640 -0.014640 -0.014640 0.419335 0.419335 0.419335 8 N 0.310823 0.310823 0.310823 -0.027911 -0.027911 -0.027911 7 8 1 H -0.014640 0.310823 2 H -0.014640 0.310823 3 H -0.014640 0.310823 4 H 0.419335 -0.027911 5 H 0.419335 -0.027911 6 H 0.419335 -0.027911 7 B 3.658343 0.181788 8 N 0.181788 6.746715 Mulliken atomic charges: 1 1 H 0.364413 2 H 0.364413 3 H 0.364413 4 H -0.087260 5 H -0.087260 6 H -0.087260 7 B -0.054216 8 N -0.777241 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315997 8 N 0.315997 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 H 0.181985 2 H 0.181989 3 H 0.181989 4 H -0.237293 5 H -0.237287 6 H -0.237291 7 B 0.536300 8 N -0.370410 Sum of APT charges= -0.00002 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 -0.175571 8 N 0.175554 Sum of APT charges= -0.00002 Electronic spatial extent (au): = 118.1288 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.6015 Tot= 5.6015 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5877 YY= -15.5877 ZZ= -16.1498 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1874 YY= 0.1874 ZZ= -0.3747 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.4235 YYY= -1.5236 ZZZ= 18.4751 XYY= -0.4235 XXY= 1.5236 XXZ= 8.1348 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1348 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.1653 YYYY= -34.1653 ZZZZ= -106.9351 XXXY= 0.0000 XXXZ= 0.2021 YYYX= 0.0000 YYYZ= -0.7374 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.3884 XXZZ= -23.5228 YYZZ= -23.5228 XXYZ= 0.7374 YYXZ= -0.2021 ZZXY= 0.0000 N-N= 4.039624117117D+01 E-N=-2.728314661354D+02 KE= 8.234416155413D+01 Exact polarizability: 23.777 0.000 23.776 0.000 0.000 22.360 Approx polarizability: 30.521 0.000 30.521 0.000 0.000 25.241 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 --- -0.2472 -0.0675 -0.0136 11.1221 11.2644 37.0116 Low frequencies --- 266.4791 637.3655 642.9626 Diagonal vibrational polarizability: 2.6164018 2.6164443 4.9389587 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 E Frequencies -- 266.4429 637.3655 642.9620 Red. masses -- 1.0078 4.9395 1.0447 Frc consts -- 0.0422 1.1822 0.2545 IR Inten -- 0.0000 13.7849 3.4736 Atom AN X Y Z X Y Z X Y Z 1 1 0.45 -0.04 0.00 0.00 0.00 -0.36 -0.13 -0.14 -0.49 2 1 -0.26 -0.37 0.00 0.00 0.00 -0.36 -0.13 -0.17 -0.02 3 1 -0.19 0.41 0.00 0.00 0.00 -0.36 -0.10 -0.15 0.51 4 1 0.36 -0.03 0.00 0.00 -0.03 0.29 -0.09 -0.08 -0.39 5 1 -0.21 -0.30 0.00 -0.03 0.02 0.29 -0.09 -0.12 -0.02 6 1 -0.15 0.33 0.00 0.03 0.01 0.29 -0.06 -0.11 0.41 7 5 0.00 0.00 0.00 0.00 0.00 0.48 0.02 0.02 0.00 8 7 0.00 0.00 0.00 0.00 0.00 -0.36 0.03 0.04 0.00 4 5 6 E E E Frequencies -- 642.9636 1072.9626 1072.9639 Red. masses -- 1.0447 1.3342 1.3342 Frc consts -- 0.2545 0.9050 0.9050 IR Inten -- 3.4751 42.6555 42.6559 Atom AN X Y Z X Y Z X Y Z 1 1 0.17 -0.11 -0.31 -0.03 -0.07 -0.45 -0.13 0.02 0.07 2 1 0.14 -0.11 0.58 -0.05 -0.11 0.16 -0.08 0.00 -0.42 3 1 0.15 -0.14 -0.27 0.00 -0.11 0.29 -0.08 0.05 0.35 4 1 0.13 -0.07 -0.25 0.03 0.03 0.62 0.16 -0.02 -0.10 5 1 0.08 -0.07 0.46 0.08 0.13 -0.22 0.06 0.03 0.58 6 1 0.10 -0.10 -0.22 -0.03 0.13 -0.39 0.07 -0.08 -0.49 7 5 -0.02 0.02 0.00 -0.03 -0.13 0.00 -0.13 0.03 0.00 8 7 -0.04 0.03 0.00 0.03 0.10 0.00 0.10 -0.03 0.00 7 8 9 A E E Frequencies -- 1194.7291 1203.8897 1203.8905 Red. masses -- 1.1469 1.0613 1.0613 Frc consts -- 0.9645 0.9063 0.9063 IR Inten -- 107.0175 3.8976 3.8984 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 0.02 2 1 0.00 0.00 -0.02 -0.01 -0.01 0.02 -0.01 -0.01 -0.01 3 1 0.00 0.00 -0.02 0.00 0.01 -0.02 0.01 -0.01 -0.01 4 1 0.02 0.17 0.55 0.74 -0.08 -0.03 -0.10 -0.12 -0.28 5 1 0.14 -0.10 0.55 0.17 0.43 -0.22 0.41 0.44 0.17 6 1 -0.16 -0.07 0.55 0.01 -0.32 0.26 -0.34 0.61 0.11 7 5 0.00 0.00 -0.11 -0.07 0.00 0.00 0.00 -0.07 0.00 8 7 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 10 11 12 A E E Frequencies -- 1361.9350 1707.2906 1707.2913 Red. masses -- 1.1804 1.0554 1.0554 Frc consts -- 1.2900 1.8125 1.8125 IR Inten -- 117.3596 29.3787 29.3792 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 0.21 0.53 0.71 -0.10 -0.08 -0.21 -0.13 -0.27 2 1 0.18 -0.12 0.53 0.22 0.50 -0.20 0.39 0.37 0.20 3 1 -0.19 -0.09 0.53 -0.05 -0.23 0.28 -0.34 0.64 0.07 4 1 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.01 5 1 0.00 0.00 0.00 0.00 0.01 0.01 0.01 0.01 -0.01 6 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 7 5 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 8 7 0.00 0.00 -0.12 -0.06 -0.01 0.00 0.01 -0.06 0.00 13 14 15 A E E Frequencies -- 2477.2786 2535.7455 2535.7461 Red. masses -- 1.0217 1.1181 1.1181 Frc consts -- 3.6943 4.2360 4.2360 IR Inten -- 68.0508 237.6775 237.6681 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 3 1 0.00 0.00 0.01 -0.01 -0.01 0.00 -0.01 0.00 0.00 4 1 0.05 0.56 -0.15 0.06 0.75 -0.21 -0.03 -0.21 0.06 5 1 0.46 -0.32 -0.15 -0.16 0.10 0.05 0.62 -0.44 -0.21 6 1 -0.51 -0.23 -0.15 0.51 0.23 0.15 0.49 0.24 0.15 7 5 0.00 0.00 0.04 -0.04 -0.10 0.00 -0.10 0.04 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 E E Frequencies -- 3447.9995 3562.0160 3562.0164 Red. masses -- 1.0274 1.0924 1.0924 Frc consts -- 7.1965 8.1665 8.1665 IR Inten -- 3.0823 25.8429 25.8443 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 0.55 -0.18 0.07 0.76 -0.28 -0.02 -0.03 0.01 2 1 0.45 -0.32 -0.18 -0.30 0.19 0.13 0.55 -0.39 -0.25 3 1 -0.50 -0.23 -0.18 0.38 0.16 0.15 0.58 0.28 0.24 4 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 7 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.04 -0.01 -0.08 0.00 -0.08 0.01 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 -- 24.62933 103.23925 103.23925 X 0.00000 0.93691 -0.34957 Y 0.00000 0.34957 0.93691 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 3.51669 0.83896 0.83896 Rotational constants (GHZ): 73.27611 17.48115 17.48115 Zero-point vibrational energy 184437.2 (Joules/Mol) 44.08154 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 383.35 917.03 925.08 925.08 1543.75 (Kelvin) 1543.75 1718.95 1732.13 1732.13 1959.52 2456.41 2456.41 3564.25 3648.37 3648.37 4960.90 5124.94 5124.94 Zero-point correction= 0.070248 (Hartree/Particle) Thermal correction to Energy= 0.074079 Thermal correction to Enthalpy= 0.075024 Thermal correction to Gibbs Free Energy= 0.047791 Sum of electronic and zero-point Energies= -83.142958 Sum of electronic and thermal Energies= -83.139127 Sum of electronic and thermal Enthalpies= -83.138182 Sum of electronic and thermal Free Energies= -83.165415 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.486 11.952 57.316 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 18.018 Vibrational 44.708 5.990 3.066 Vibration 1 0.672 1.735 1.619 Q Log10(Q) Ln(Q) Total Bot 0.104180D-21 -21.982215 -50.615920 Total V=0 0.213670D+11 10.329743 23.785112 Vib (Bot) 0.792037D-32 -32.101254 -73.915870 Vib (Bot) 1 0.726648D+00 -0.138676 -0.319314 Vib (V=0) 0.162444D+01 0.210703 0.485162 Vib (V=0) 1 0.138205D+01 0.140525 0.323570 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.193329D+04 3.286296 7.566977 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000009890 -0.000000659 0.000063081 2 1 0.000004374 0.000008895 0.000063081 3 1 0.000005516 -0.000008236 0.000063081 4 1 -0.000206179 0.000021117 0.000079297 5 1 0.000121377 0.000167997 0.000079297 6 1 0.000084801 -0.000189115 0.000079297 7 5 0.000000000 0.000000000 -0.000343489 8 7 0.000000000 0.000000000 -0.000083648 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343489 RMS 0.000108962 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. Eigenvalues --- 0.00271 0.01778 0.01778 0.04294 0.05855 Eigenvalues --- 0.05855 0.08971 0.08971 0.12510 0.14444 Eigenvalues --- 0.14444 0.20313 0.30652 0.51092 0.51092 Eigenvalues --- 0.61342 0.94216 0.94216 Angle between quadratic step and forces= 35.20 degrees. ClnCor: largest displacement from symmetrization is 8.97D-08 for atom 2. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 4.58D-16 for atom 6. TrRot= 0.000000 0.000000 -0.000182 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.79100 -0.00001 0.00000 0.00022 0.00022 -1.79077 Y1 0.16157 0.00000 0.00000 0.00005 0.00005 0.16161 Z1 2.07650 0.00006 0.00000 0.00087 0.00069 2.07720 X2 1.03542 0.00000 0.00000 -0.00007 -0.00007 1.03535 Y2 1.47027 0.00001 0.00000 -0.00022 -0.00022 1.47005 Z2 2.07650 0.00006 0.00000 0.00087 0.00069 2.07720 X3 0.75558 0.00001 0.00000 -0.00015 -0.00015 0.75543 Y3 -1.63183 -0.00001 0.00000 0.00017 0.00017 -1.63166 Z3 2.07650 0.00006 0.00000 0.00087 0.00069 2.07720 X4 2.20713 -0.00021 0.00000 -0.00071 -0.00071 2.20642 Y4 -0.20208 0.00002 0.00000 0.00012 0.00012 -0.20196 Z4 -2.34690 0.00008 0.00000 0.00001 -0.00018 -2.34708 X5 -1.27857 0.00012 0.00000 0.00046 0.00046 -1.27811 Y5 -1.81039 0.00017 0.00000 0.00055 0.00055 -1.80984 Z5 -2.34690 0.00008 0.00000 0.00001 -0.00018 -2.34708 X6 -0.92856 0.00008 0.00000 0.00025 0.00025 -0.92831 Y6 2.01247 -0.00019 0.00000 -0.00067 -0.00067 2.01179 Z6 -2.34690 0.00008 0.00000 0.00001 -0.00018 -2.34708 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z7 -1.77151 -0.00034 0.00000 -0.00121 -0.00139 -1.77290 X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z8 1.38125 -0.00008 0.00000 0.00002 -0.00016 1.38109 Item Value Threshold Converged? Maximum Force 0.000343 0.000450 YES RMS Force 0.000109 0.000300 YES Maximum Displacement 0.001395 0.001800 YES RMS Displacement 0.000466 0.001200 YES Predicted change in Energy=-5.102053D-07 Optimization completed. -- Stationary point found. 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Job cpu time: 0 days 0 hours 0 minutes 52.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 08 14:19:49 2009.