Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/66455/Gau-7947.inp -scrdir=/home/scan-user-1/run/66455/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 7948. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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: EM64L-G09RevC.01 23-Sep-2011 21-Nov-2012 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2967260.cx1b/rwf ------------------------------------------------ # 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 freq ----------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: H -1.15012 0.45818 -0.85889 H -2.48546 -1.04929 -0.61743 H -1.79685 -0.03602 0.99889 H -0.58726 -2.27635 0.61613 H -0.06236 -1.87586 -0.8925 H 0.49711 -1.05266 0.41941 N -0.32588 -1.49646 0.01533 B -1.58129 -0.40797 -0.13223 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 -1.150119 0.458175 -0.858886 2 1 0 -2.485460 -1.049290 -0.617425 3 1 0 -1.796846 -0.036021 0.998887 4 1 0 -0.587256 -2.276352 0.616129 5 1 0 -0.062357 -1.875861 -0.892503 6 1 0 0.497105 -1.052660 0.419406 7 7 0 -0.325884 -1.496460 0.015327 8 5 0 -1.581294 -0.407967 -0.132234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028273 0.000000 3 H 2.028252 2.028144 0.000000 4 H 3.157550 2.574979 2.574625 0.000000 5 H 2.575283 2.574940 3.157660 1.646779 0.000000 6 H 2.574879 3.157645 2.575182 1.646803 1.646743 7 N 2.294387 2.294364 2.294341 1.018582 1.018600 8 B 1.210015 1.210050 1.210058 2.244776 2.244970 6 7 8 6 H 0.000000 7 N 1.018602 0.000000 8 B 2.244923 1.668126 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): 73.4672838 17.4987263 17.4984601 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 40.4345927863 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) = -83.2246872983 A.U. after 11 cycles Convg = 0.6914D-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 1.57D+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= 1.65D-01 1.07D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.30D-04 6.93D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.49D-07 2.89D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.26D-10 4.77D-06. 3 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.84D-13 1.04D-07. Inverted reduced A of dimension 123 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 -0.26701 -0.26698 Alpha virt. eigenvalues -- 0.02812 0.10581 0.10581 0.18566 0.22062 Alpha virt. eigenvalues -- 0.22065 0.24955 0.45500 0.45500 0.47855 Alpha virt. eigenvalues -- 0.65293 0.65294 0.66862 0.78870 0.80134 Alpha virt. eigenvalues -- 0.80135 0.88738 0.95653 0.95657 0.99941 Alpha virt. eigenvalues -- 1.18496 1.18500 1.44146 1.54901 1.54901 Alpha virt. eigenvalues -- 1.66066 1.76065 1.76071 2.00514 2.08657 Alpha virt. eigenvalues -- 2.18091 2.18094 2.27029 2.27033 2.29434 Alpha virt. eigenvalues -- 2.44308 2.44313 2.44795 2.69147 2.69154 Alpha virt. eigenvalues -- 2.72442 2.90642 2.90647 3.04019 3.16343 Alpha virt. eigenvalues -- 3.21875 3.21878 3.40165 3.40168 3.63707 Alpha virt. eigenvalues -- 4.11335 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766702 -0.020032 -0.020036 0.003399 -0.001435 -0.001439 2 H -0.020032 0.766729 -0.020049 -0.001436 -0.001442 0.003399 3 H -0.020036 -0.020049 0.766737 -0.001440 0.003400 -0.001438 4 H 0.003399 -0.001436 -0.001440 0.418945 -0.021355 -0.021352 5 H -0.001435 -0.001442 0.003400 -0.021355 0.418970 -0.021361 6 H -0.001439 0.003399 -0.001438 -0.021352 -0.021361 0.418965 7 N -0.027547 -0.027545 -0.027546 0.338494 0.338483 0.338485 8 B 0.417346 0.417341 0.417340 -0.017535 -0.017529 -0.017531 7 8 1 H -0.027547 0.417346 2 H -0.027545 0.417341 3 H -0.027546 0.417340 4 H 0.338494 -0.017535 5 H 0.338483 -0.017529 6 H 0.338485 -0.017531 7 N 6.475956 0.182828 8 B 0.182828 3.582065 Mulliken atomic charges: 1 1 H -0.116957 2 H -0.116966 3 H -0.116967 4 H 0.302280 5 H 0.302270 6 H 0.302273 7 N -0.591609 8 B 0.035676 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315215 8 B -0.315215 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 H -0.235373 2 H -0.235393 3 H -0.235404 4 H 0.180634 5 H 0.180601 6 H 0.180594 7 N -0.363369 8 B 0.527710 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 0.178460 8 B -0.178460 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 234.2383 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.1881 Y= -3.6312 Z= 0.4922 Tot= 5.5649 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.2166 YY= -8.3998 ZZ= -15.6279 XY= -0.8249 XZ= -0.6737 YZ= -0.2918 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.4685 YY= 7.3483 ZZ= 0.1202 XY= -0.8249 XZ= -0.6737 YZ= -0.2918 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 67.1883 YYY= 23.1638 ZZZ= 2.9854 XYY= 15.6192 XXY= 17.4395 XXZ= 2.6852 XZZ= 19.5095 YZZ= 10.1503 YYZ= 2.1498 XYZ= 1.4951 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -215.1217 YYYY= -92.3612 ZZZZ= -35.4814 XXXY= -39.7030 XXXZ= -8.2715 YYYX= -19.7990 YYYZ= -4.1591 ZZZX= -6.4706 ZZZY= 0.3117 XXYY= -54.6480 XXZZ= -40.8522 YYZZ= -20.9003 XXYZ= -3.1327 YYXZ= -5.3554 ZZXY= -9.0200 N-N= 4.043459278626D+01 E-N=-2.729557858657D+02 KE= 8.236639136094D+01 Exact polarizability: 23.454 0.569 23.616 -0.078 0.068 24.102 Approx polarizability: 28.469 2.407 29.156 -0.327 0.283 31.205 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 --- -13.5525 -0.0010 -0.0008 -0.0006 16.5718 28.9370 Low frequencies --- 265.0672 632.1225 638.0187 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 -- 265.0652 632.1225 638.0183 Red. masses -- 1.0078 5.0024 1.0452 Frc consts -- 0.0417 1.1777 0.2507 IR Inten -- 0.0000 14.0460 3.5496 Atom AN X Y Z X Y Z X Y Z 1 1 -0.12 -0.18 -0.29 -0.20 0.21 -0.05 0.40 -0.21 0.01 2 1 -0.12 -0.09 0.33 -0.23 0.16 -0.04 -0.17 0.30 -0.10 3 1 0.24 0.27 -0.04 -0.22 0.19 0.01 0.02 0.18 -0.05 4 1 -0.15 -0.22 -0.36 0.27 -0.23 0.03 0.54 -0.24 0.00 5 1 0.29 0.33 -0.05 0.27 -0.24 0.03 0.03 0.24 -0.08 6 1 -0.14 -0.11 0.41 0.27 -0.24 0.03 -0.20 0.40 -0.12 7 7 0.00 0.00 0.00 0.27 -0.24 0.03 -0.03 -0.03 0.02 8 5 0.00 0.00 0.00 -0.36 0.31 -0.04 -0.02 -0.02 0.01 4 5 6 A A A Frequencies -- 640.2382 1068.7007 1069.6004 Red. masses -- 1.0451 1.3341 1.3346 Frc consts -- 0.2524 0.8978 0.8996 IR Inten -- 3.5312 40.4496 40.5519 Atom AN X Y Z X Y Z X Y Z 1 1 -0.07 0.14 0.12 0.48 -0.32 0.08 -0.14 0.23 0.11 2 1 -0.23 0.23 0.10 -0.33 0.38 -0.12 -0.31 0.23 0.10 3 1 0.36 -0.25 0.14 0.05 0.17 -0.03 0.48 -0.39 0.09 4 1 -0.08 0.18 0.18 -0.36 0.21 -0.04 0.11 -0.16 -0.09 5 1 0.46 -0.31 0.21 -0.04 -0.13 0.03 -0.35 0.27 -0.11 6 1 -0.28 0.31 0.15 0.21 -0.29 0.08 0.21 -0.18 -0.09 7 7 -0.01 -0.02 -0.04 0.07 0.08 -0.02 0.01 0.02 0.10 8 5 -0.01 -0.01 -0.03 -0.09 -0.10 0.03 -0.01 -0.03 -0.13 7 8 9 A A A Frequencies -- 1196.1223 1203.4849 1203.6872 Red. masses -- 1.1450 1.0610 1.0610 Frc consts -- 0.9651 0.9054 0.9057 IR Inten -- 108.9064 3.5112 3.6256 Atom AN X Y Z X Y Z X Y Z 1 1 0.52 -0.26 -0.05 0.10 0.38 0.56 0.36 0.09 0.23 2 1 0.30 -0.48 0.01 0.13 -0.29 0.00 -0.26 -0.15 0.69 3 1 0.39 -0.34 0.22 0.31 0.56 -0.16 -0.46 -0.15 -0.09 4 1 -0.01 0.02 0.00 0.00 -0.01 -0.01 -0.02 0.01 -0.01 5 1 -0.01 0.01 0.00 0.00 -0.02 0.00 0.02 0.00 0.00 6 1 -0.02 0.01 0.00 -0.02 0.01 0.00 0.01 0.00 -0.01 7 7 -0.02 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 8 5 -0.08 0.08 -0.01 -0.04 -0.05 -0.03 0.03 0.02 -0.06 10 11 12 A A A Frequencies -- 1328.8558 1675.9141 1676.2805 Red. masses -- 1.1791 1.0556 1.0556 Frc consts -- 1.2268 1.7468 1.7475 IR Inten -- 113.5879 27.5570 27.5604 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.01 0.00 0.01 0.00 -0.01 0.00 2 1 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.02 3 1 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.01 0.00 4 1 0.52 -0.23 -0.08 0.10 0.38 0.57 -0.38 -0.07 -0.20 5 1 0.40 -0.32 0.26 0.28 0.55 -0.17 0.46 0.18 0.09 6 1 0.28 -0.50 -0.03 0.11 -0.31 0.02 0.25 0.16 -0.69 7 7 -0.09 0.08 -0.01 -0.03 -0.04 -0.03 -0.02 -0.02 0.05 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 -- 2470.3313 2530.2593 2530.3661 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6739 4.2157 4.2162 IR Inten -- 67.1556 231.3203 231.3509 Atom AN X Y Z X Y Z X Y Z 1 1 0.20 0.41 -0.35 0.03 0.07 -0.08 0.28 0.58 -0.48 2 1 -0.43 -0.30 -0.23 0.57 0.39 0.30 0.23 0.16 0.14 3 1 -0.11 0.18 0.54 -0.13 0.20 0.60 0.09 -0.16 -0.46 4 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 5 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 6 1 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 5 0.03 -0.02 0.00 -0.04 -0.06 -0.07 -0.05 -0.05 0.07 16 17 18 A A A Frequencies -- 3462.5184 3579.3376 3579.5456 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2545 8.2435 8.2446 IR Inten -- 2.5117 27.9348 27.9338 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 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 4 1 0.17 0.43 -0.34 0.13 0.39 -0.32 -0.17 -0.48 0.36 5 1 -0.13 0.20 0.53 -0.08 0.09 0.26 -0.19 0.28 0.68 6 1 -0.45 -0.28 -0.23 0.64 0.36 0.32 0.11 0.06 0.04 7 7 0.03 -0.03 0.00 -0.05 -0.06 -0.02 0.02 0.01 -0.08 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 -- 24.56524 103.13558 103.13714 X 0.75260 0.59752 0.27672 Y -0.65252 0.62028 0.43529 Z 0.08845 -0.50816 0.85671 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52587 0.83981 0.83979 Rotational constants (GHZ): 73.46728 17.49873 17.49846 Zero-point vibrational energy 183928.5 (Joules/Mol) 43.95997 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 381.37 909.48 917.96 921.16 1537.62 (Kelvin) 1538.91 1720.95 1731.54 1731.84 1911.92 2411.26 2411.79 3554.25 3640.47 3640.63 4981.79 5149.86 5150.16 Zero-point correction= 0.070055 (Hartree/Particle) Thermal correction to Energy= 0.073897 Thermal correction to Enthalpy= 0.074841 Thermal correction to Gibbs Free Energy= 0.046556 Sum of electronic and zero-point Energies= -83.154633 Sum of electronic and thermal Energies= -83.150791 Sum of electronic and thermal Enthalpies= -83.149847 Sum of electronic and thermal Free Energies= -83.178131 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.371 12.010 59.530 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.197 Vibrational 44.593 6.048 3.100 Vibration 1 0.671 1.737 1.628 Q Log10(Q) Ln(Q) Total Bot 0.385177D-21 -21.414340 -49.308340 Total V=0 0.643436D+11 10.808505 24.887503 Vib (Bot) 0.978358D-32 -32.009502 -73.704603 Vib (Bot) 1 0.730930D+00 -0.136124 -0.313438 Vib (V=0) 0.163434D+01 0.213343 0.491241 Vib (V=0) 1 0.138558D+01 0.141633 0.326121 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578654D+04 3.762419 8.663289 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000030184 -0.000093569 0.000067260 2 1 0.000096597 0.000059471 0.000047924 3 1 0.000031210 -0.000036689 -0.000114055 4 1 0.000012907 0.000092418 -0.000059809 5 1 -0.000040292 0.000042343 0.000094933 6 1 -0.000095807 -0.000039133 -0.000041894 7 7 0.000040214 -0.000039650 0.000009074 8 5 -0.000014645 0.000014809 -0.000003433 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114055 RMS 0.000059714 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 --- 0.00268 0.01753 0.01764 0.04246 0.05831 Eigenvalues --- 0.05835 0.08903 0.08908 0.12350 0.14019 Eigenvalues --- 0.14024 0.19798 0.30412 0.50802 0.50809 Eigenvalues --- 0.61160 0.94692 0.94708 Angle between quadratic step and forces= 45.55 degrees. Linear search not attempted -- first point. TrRot= 0.000004 -0.000004 0.000000 0.000000 0.000001 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.17341 -0.00003 0.00000 0.00011 0.00012 -2.17329 Y1 0.86583 -0.00009 0.00000 -0.00062 -0.00062 0.86521 Z1 -1.62306 0.00007 0.00000 0.00037 0.00037 -1.62269 X2 -4.69684 0.00010 0.00000 0.00068 0.00069 -4.69615 Y2 -1.98287 0.00006 0.00000 0.00003 0.00003 -1.98284 Z2 -1.16676 0.00005 0.00000 0.00021 0.00021 -1.16655 X3 -3.39555 0.00003 0.00000 0.00036 0.00036 -3.39518 Y3 -0.06807 -0.00004 0.00000 -0.00042 -0.00042 -0.06849 Z3 1.88762 -0.00011 0.00000 -0.00045 -0.00044 1.88718 X4 -1.10975 0.00001 0.00000 -0.00034 -0.00033 -1.11008 Y4 -4.30168 0.00009 0.00000 0.00049 0.00049 -4.30120 Z4 1.16432 -0.00006 0.00000 -0.00012 -0.00012 1.16419 X5 -0.11784 -0.00004 0.00000 -0.00045 -0.00045 -0.11829 Y5 -3.54486 0.00004 0.00000 0.00037 0.00036 -3.54450 Z5 -1.68659 0.00009 0.00000 0.00010 0.00010 -1.68648 X6 0.93939 -0.00010 0.00000 -0.00051 -0.00050 0.93889 Y6 -1.98924 -0.00004 0.00000 0.00027 0.00027 -1.98897 Z6 0.79256 -0.00004 0.00000 -0.00014 -0.00014 0.79243 X7 -0.61583 0.00004 0.00000 -0.00020 -0.00019 -0.61602 Y7 -2.82790 -0.00004 0.00000 0.00018 0.00018 -2.82772 Z7 0.02896 0.00001 0.00000 -0.00003 -0.00003 0.02894 X8 -2.98821 -0.00001 0.00000 0.00030 0.00031 -2.98791 Y8 -0.77095 0.00001 0.00000 -0.00027 -0.00028 -0.77122 Z8 -0.24989 0.00000 0.00000 0.00004 0.00005 -0.24984 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.000686 0.001800 YES RMS Displacement 0.000344 0.001200 YES Predicted change in Energy=-1.727483D-07 Optimization completed. -- Stationary point found. 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AS LONG AS IT ULTIMATELY PULLS INTO THE STATION. Job cpu time: 0 days 0 hours 1 minutes 8.9 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 21 15:23:39 2012.