Entering Link 1 = C:\G09W\l1.exe PID= 4228. 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 17-Oct-2012 ****************************************** %chk=H:\3rdyearlab\LS_nh3bh3_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; ---------------- NH3BH3 Frequency ---------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: H -0.63943 0.96584 -0.00004 H -0.63953 -0.4601 -0.82325 H -0.63954 -0.46007 0.82323 H 1.69893 -1.15549 0.00003 H 1.69873 0.60077 -1.01397 H 1.69871 0.60081 1.01395 N -0.27395 0.01522 -0.00001 B 1.39468 0.01529 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 -0.639432 0.965843 -0.000037 2 1 0 -0.639530 -0.460102 -0.823246 3 1 0 -0.639543 -0.460067 0.823233 4 1 0 1.698928 -1.155493 0.000027 5 1 0 1.698726 0.600768 -1.013966 6 1 0 1.698710 0.600811 1.013946 7 7 0 -0.273946 0.015218 -0.000014 8 5 0 1.394678 0.015292 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646509 0.000000 3 H 1.646509 1.646479 0.000000 4 H 3.157213 2.574827 2.574827 0.000000 5 H 2.574551 2.574735 3.157241 2.027963 0.000000 6 H 2.574552 3.157242 2.574735 2.027963 2.027912 7 N 1.018464 1.018475 1.018476 2.294078 2.293993 8 B 2.245251 2.245381 2.245381 1.209672 1.209692 6 7 8 6 H 0.000000 7 N 2.293993 0.000000 8 B 1.209692 1.668624 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): 73.4891562 17.4942373 17.4941123 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 40.4350143891 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) = -83.2246902776 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= 5.35D-04 8.06D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.77D-07 3.48D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.48D-10 6.35D-06. 4 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.84D-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 -- -14.41332 -6.67460 -0.94735 -0.54780 -0.54779 Alpha occ. eigenvalues -- -0.50373 -0.34676 -0.26709 -0.26708 Alpha virt. eigenvalues -- 0.02818 0.10590 0.10590 0.18551 0.22070 Alpha virt. eigenvalues -- 0.22071 0.24961 0.45491 0.45491 0.47858 Alpha virt. eigenvalues -- 0.65286 0.65287 0.66872 0.78880 0.80146 Alpha virt. eigenvalues -- 0.80147 0.88742 0.95673 0.95675 0.99952 Alpha virt. eigenvalues -- 1.18501 1.18503 1.44149 1.54896 1.54897 Alpha virt. eigenvalues -- 1.66068 1.76078 1.76081 2.00533 2.08650 Alpha virt. eigenvalues -- 2.18124 2.18127 2.27050 2.27052 2.29431 Alpha virt. eigenvalues -- 2.44338 2.44341 2.44759 2.69184 2.69187 Alpha virt. eigenvalues -- 2.72487 2.90674 2.90677 3.04093 3.16380 Alpha virt. eigenvalues -- 3.21926 3.21928 3.40206 3.40209 3.63682 Alpha virt. eigenvalues -- 4.11343 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418975 -0.021361 -0.021361 0.003399 -0.001436 -0.001436 2 H -0.021361 0.418999 -0.021366 -0.001436 -0.001437 0.003400 3 H -0.021361 -0.021366 0.418999 -0.001436 0.003400 -0.001437 4 H 0.003399 -0.001436 -0.001436 0.766664 -0.020042 -0.020042 5 H -0.001436 -0.001437 0.003400 -0.020042 0.766698 -0.020052 6 H -0.001436 0.003400 -0.001437 -0.020042 -0.020052 0.766698 7 N 0.338510 0.338499 0.338499 -0.027555 -0.027562 -0.027562 8 B -0.017510 -0.017507 -0.017507 0.417389 0.417384 0.417384 7 8 1 H 0.338510 -0.017510 2 H 0.338499 -0.017507 3 H 0.338499 -0.017507 4 H -0.027555 0.417389 5 H -0.027562 0.417384 6 H -0.027562 0.417384 7 N 6.476265 0.182663 8 B 0.182663 3.581742 Mulliken atomic charges: 1 1 H 0.302221 2 H 0.302210 3 H 0.302210 4 H -0.116940 5 H -0.116954 6 H -0.116954 7 N -0.591757 8 B 0.035963 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.314885 8 B -0.314885 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 H 0.180560 2 H 0.180536 3 H 0.180536 4 H -0.235310 5 H -0.235346 6 H -0.235346 7 N -0.363591 8 B 0.527960 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 N 0.178041 8 B -0.178041 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 135.2011 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5622 Y= -0.0003 Z= 0.0000 Tot= 5.5622 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.1930 YY= -15.5735 ZZ= -15.5738 XY= -0.0850 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7462 YY= 1.8733 ZZ= 1.8729 XY= -0.0850 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -43.9770 YYY= 0.8761 ZZZ= 0.0003 XYY= -15.2305 XXY= -0.3242 XXZ= 0.0001 XZZ= -15.2293 YZZ= -1.8287 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -162.7069 YYYY= -34.2091 ZZZZ= -34.2844 XXXY= -0.6730 XXXZ= 0.0000 YYYX= -0.7562 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0001 XXYY= -34.2010 XXZZ= -34.1960 YYZZ= -11.4803 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.1772 N-N= 4.043501438911D+01 E-N=-2.729582076685D+02 KE= 8.236778701920D+01 Exact polarizability: 22.949 0.000 24.102 0.000 0.000 24.103 Approx polarizability: 26.337 0.000 31.233 0.000 0.000 31.233 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 --- -8.8883 -0.0004 0.0008 0.0015 19.3593 19.5893 Low frequencies --- 263.3209 631.2464 638.5710 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 -- 263.3124 631.2464 638.5709 Red. masses -- 1.0078 5.0013 1.0453 Frc consts -- 0.0412 1.1742 0.2511 IR Inten -- 0.0000 14.1220 3.5726 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.45 0.37 0.01 0.00 0.59 0.17 0.00 2 1 0.00 -0.39 0.22 0.35 0.00 0.00 -0.30 0.20 -0.02 3 1 0.00 0.39 0.22 0.35 0.00 0.00 -0.29 0.20 0.02 4 1 0.00 0.00 -0.36 -0.28 0.04 0.00 0.46 0.11 0.00 5 1 0.00 0.32 0.18 -0.29 -0.01 0.03 -0.23 0.14 0.02 6 1 0.00 -0.32 0.18 -0.29 -0.01 -0.03 -0.23 0.14 -0.02 7 7 0.00 0.00 0.00 0.36 0.00 0.00 0.00 -0.05 0.00 8 5 0.00 0.00 0.00 -0.48 0.00 0.00 0.00 -0.03 0.00 4 5 6 A A A Frequencies -- 638.6793 1068.6740 1069.0442 Red. masses -- 1.0452 1.3346 1.3339 Frc consts -- 0.2512 0.8980 0.8982 IR Inten -- 3.5607 40.5790 40.4628 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.21 0.00 0.00 0.13 -0.45 -0.07 0.00 2 1 0.51 0.02 -0.18 -0.39 -0.03 0.08 0.22 -0.11 0.03 3 1 -0.51 -0.01 -0.18 0.39 0.03 0.08 0.22 -0.11 -0.03 4 1 0.00 0.00 -0.16 0.00 0.00 -0.17 0.63 0.04 0.00 5 1 -0.40 -0.02 -0.12 -0.54 -0.06 -0.07 -0.31 0.14 0.06 6 1 0.40 0.02 -0.12 0.54 0.06 -0.07 -0.31 0.14 -0.06 7 7 0.00 0.00 0.05 0.00 0.00 -0.11 0.00 0.11 0.00 8 5 0.00 0.00 0.03 0.00 0.00 0.14 0.00 -0.14 0.00 7 8 9 A A A Frequencies -- 1196.1778 1203.3835 1203.3858 Red. masses -- 1.1447 1.0606 1.0612 Frc consts -- 0.9651 0.9050 0.9055 IR Inten -- 108.7958 3.4496 3.8471 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 0.00 2 1 -0.02 0.00 0.00 -0.02 0.01 0.00 -0.01 -0.01 0.01 3 1 -0.02 0.00 0.00 0.02 -0.01 0.00 -0.01 -0.01 -0.01 4 1 0.53 0.17 0.00 -0.01 0.00 0.75 -0.31 -0.14 -0.02 5 1 0.55 -0.06 0.17 -0.24 0.40 0.10 0.12 0.52 0.37 6 1 0.55 -0.06 -0.17 0.25 -0.37 0.08 0.10 0.55 -0.38 7 7 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 8 5 -0.11 0.00 0.00 0.00 0.00 -0.07 0.01 -0.07 0.00 10 11 12 A A A Frequencies -- 1329.3753 1676.3511 1676.4727 Red. masses -- 1.1792 1.0556 1.0555 Frc consts -- 1.2278 1.7478 1.7478 IR Inten -- 113.6451 27.5712 27.5099 Atom AN X Y Z X Y Z X Y Z 1 1 0.53 0.21 0.00 -0.29 -0.15 0.00 0.00 0.00 0.75 2 1 0.53 -0.11 -0.18 0.14 0.52 -0.39 0.25 -0.39 0.07 3 1 0.53 -0.11 0.18 0.14 0.52 0.39 -0.25 0.39 0.08 4 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.02 5 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 0.01 0.00 6 1 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 -0.01 0.00 7 7 -0.11 0.00 0.00 0.00 -0.06 0.00 0.00 0.00 -0.06 8 5 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 13 14 15 A A A Frequencies -- 2472.4381 2532.8592 2532.8859 Red. masses -- 1.0218 1.1177 1.1176 Frc consts -- 3.6800 4.2246 4.2245 IR Inten -- 67.0724 231.1831 231.0960 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 2 1 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 3 1 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 4 1 -0.15 0.56 0.00 0.00 0.00 -0.01 -0.21 0.78 0.00 5 1 -0.15 -0.28 0.48 -0.19 -0.35 0.58 0.11 0.18 -0.35 6 1 -0.15 -0.28 -0.48 0.19 0.35 0.58 0.11 0.18 0.35 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 5 0.04 0.00 0.00 0.00 0.00 -0.10 0.00 -0.10 0.00 16 17 18 A A A Frequencies -- 3464.0455 3580.9099 3581.0170 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2610 8.2508 8.2512 IR Inten -- 2.5173 27.8823 27.9027 Atom AN X Y Z X Y Z X Y Z 1 1 -0.18 0.55 0.00 0.00 -0.01 -0.02 -0.28 0.76 0.00 2 1 -0.18 -0.27 -0.47 0.24 0.33 0.56 0.15 0.18 0.35 3 1 -0.18 -0.27 0.48 -0.25 -0.34 0.57 0.14 0.17 -0.33 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 7 7 0.04 0.00 0.00 0.00 0.00 -0.08 0.00 -0.08 0.00 8 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 7 and mass 14.00307 Atom 8 has atomic number 5 and mass 11.00931 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.55793 103.16204 103.16278 X 1.00000 -0.00005 -0.00001 Y 0.00005 1.00000 -0.00048 Z 0.00001 0.00048 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52692 0.83959 0.83958 Rotational constants (GHZ): 73.48916 17.49424 17.49411 Zero-point vibrational energy 183978.7 (Joules/Mol) 43.97195 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 378.85 908.22 918.76 918.92 1537.58 (Kelvin) 1538.11 1721.03 1731.40 1731.40 1912.67 2411.89 2412.07 3557.28 3644.21 3644.25 4983.98 5152.12 5152.28 Zero-point correction= 0.070074 (Hartree/Particle) Thermal correction to Energy= 0.073919 Thermal correction to Enthalpy= 0.074863 Thermal correction to Gibbs Free Energy= 0.046572 Sum of electronic and zero-point Energies= -83.154617 Sum of electronic and thermal Energies= -83.150771 Sum of electronic and thermal Enthalpies= -83.149827 Sum of electronic and thermal Free Energies= -83.178119 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.385 12.017 59.544 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.197 Vibrational 44.607 6.056 3.115 Vibration 1 0.670 1.740 1.640 Q Log10(Q) Ln(Q) Total Bot 0.378919D-21 -21.421453 -49.324719 Total V=0 0.645913D+11 10.810174 24.891346 Vib (Bot) 0.962365D-32 -32.016660 -73.721085 Vib (Bot) 1 0.736440D+00 -0.132863 -0.305928 Vib (V=0) 0.164047D+01 0.214967 0.494980 Vib (V=0) 1 0.139014D+01 0.143058 0.329402 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578714D+04 3.762464 8.663393 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000034737 0.000009465 -0.000000013 2 1 0.000033166 -0.000001871 -0.000006543 3 1 0.000033256 -0.000001706 0.000006217 4 1 0.000040310 -0.000015786 0.000000019 5 1 0.000043293 0.000005425 -0.000012134 6 1 0.000043226 0.000005406 0.000012132 7 7 0.000035874 0.000001011 0.000000419 8 5 -0.000263863 -0.000001945 -0.000000096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263863 RMS 0.000057906 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 --- 0.00264 0.01755 0.01756 0.04242 0.05830 Eigenvalues --- 0.05833 0.08902 0.08904 0.12353 0.14023 Eigenvalues --- 0.14028 0.19804 0.30420 0.50899 0.50901 Eigenvalues --- 0.61214 0.94765 0.94771 Angle between quadratic step and forces= 36.69 degrees. Linear search not attempted -- first point. TrRot= -0.000148 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 -1.20835 0.00003 0.00000 0.00072 0.00057 -1.20778 Y1 1.82518 0.00001 0.00000 0.00015 0.00015 1.82533 Z1 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 X2 -1.20854 0.00003 0.00000 0.00073 0.00058 -1.20796 Y2 -0.86947 0.00000 0.00000 -0.00007 -0.00008 -0.86954 Z2 -1.55571 -0.00001 0.00000 -0.00013 -0.00013 -1.55584 X3 -1.20856 0.00003 0.00000 0.00073 0.00058 -1.20798 Y3 -0.86940 0.00000 0.00000 -0.00008 -0.00008 -0.86948 Z3 1.55568 0.00001 0.00000 0.00013 0.00013 1.55582 X4 3.21051 0.00004 0.00000 0.00001 -0.00014 3.21037 Y4 -2.18357 -0.00002 0.00000 0.00018 0.00018 -2.18338 Z4 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 X5 3.21013 0.00004 0.00000 0.00002 -0.00012 3.21000 Y5 1.13529 0.00001 0.00000 -0.00009 -0.00009 1.13520 Z5 -1.91612 -0.00001 0.00000 0.00016 0.00016 -1.91596 X6 3.21010 0.00004 0.00000 0.00002 -0.00012 3.20997 Y6 1.13537 0.00001 0.00000 -0.00009 -0.00009 1.13528 Z6 1.91608 0.00001 0.00000 -0.00016 -0.00016 1.91592 X7 -0.51768 0.00004 0.00000 0.00028 0.00013 -0.51756 Y7 0.02876 0.00000 0.00000 0.00000 0.00000 0.02876 Z7 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 X8 2.63556 -0.00026 0.00000 -0.00132 -0.00147 2.63409 Y8 0.02890 0.00000 0.00000 0.00000 0.00000 0.02890 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000264 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.001470 0.001800 YES RMS Displacement 0.000376 0.001200 YES Predicted change in Energy=-2.149184D-07 Optimization completed. -- Stationary point found. 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IF YOU WANT TIME, YOU MUST MAKE IT. -- CHARLES BIXTON Job cpu time: 0 days 0 hours 1 minutes 10.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 17 14:51:22 2012.