Entering Link 1 = C:\G09W\l1.exe PID= 5860. 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 18-Oct-2012 ****************************************** %chk=\\ic.ac.uk\homes\jt2010\Desktop\3rdyearlab\NH3BH3_feq.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_freq ----------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: H 3.003 1.0513 0. H 3.0029 -0.3749 -0.8234 H 3.0029 -0.3748 0.8234 H 5.3415 -1.0704 0. H 5.3413 0.6862 -1.0141 H 5.3413 0.6862 1.0141 B 5.0365 0.1006 0. N 3.3684 0.1005 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 3.003000 1.051300 0.000000 2 1 0 3.002900 -0.374900 -0.823400 3 1 0 3.002900 -0.374800 0.823400 4 1 0 5.341500 -1.070400 0.000000 5 1 0 5.341300 0.686200 -1.014100 6 1 0 5.341300 0.686200 1.014100 7 5 0 5.036500 0.100600 0.000000 8 7 0 3.368400 0.100500 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646825 0.000000 3 H 1.646739 1.646800 0.000000 4 H 3.157561 2.575026 2.575053 0.000000 5 H 2.574751 2.574959 3.157569 2.028310 0.000000 6 H 2.574751 3.157603 2.574918 2.028310 2.028200 7 B 2.244761 2.244909 2.244888 1.210069 1.210053 8 N 1.018596 1.018618 1.018571 2.294369 2.294292 6 7 8 6 H 0.000000 7 B 1.210053 0.000000 8 N 2.294292 1.668100 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): 73.4646167 17.4993253 17.4991379 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 40.4348391788 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) = -83.2246903115 A.U. after 11 cycles Convg = 0.6362D-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 7.78D-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 5.28D-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 -0.54784 Alpha occ. eigenvalues -- -0.50376 -0.34680 -0.26700 -0.26699 Alpha virt. eigenvalues -- 0.02812 0.10581 0.10581 0.18566 0.22062 Alpha virt. eigenvalues -- 0.22064 0.24955 0.45500 0.45501 0.47855 Alpha virt. eigenvalues -- 0.65292 0.65294 0.66862 0.78870 0.80134 Alpha virt. eigenvalues -- 0.80135 0.88739 0.95654 0.95655 0.99939 Alpha virt. eigenvalues -- 1.18496 1.18499 1.44148 1.54903 1.54905 Alpha virt. eigenvalues -- 1.66069 1.76061 1.76068 2.00514 2.08657 Alpha virt. eigenvalues -- 2.18087 2.18094 2.27033 2.27034 2.29436 Alpha virt. eigenvalues -- 2.44311 2.44312 2.44789 2.69145 2.69150 Alpha virt. eigenvalues -- 2.72439 2.90644 2.90648 3.04016 3.16343 Alpha virt. eigenvalues -- 3.21872 3.21874 3.40164 3.40169 3.63709 Alpha virt. eigenvalues -- 4.11336 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418953 -0.021352 -0.021357 0.003399 -0.001439 -0.001438 2 H -0.021352 0.418961 -0.021356 -0.001438 -0.001439 0.003400 3 H -0.021357 -0.021356 0.418961 -0.001438 0.003400 -0.001439 4 H 0.003399 -0.001438 -0.001438 0.766726 -0.020033 -0.020033 5 H -0.001439 -0.001439 0.003400 -0.020033 0.766743 -0.020046 6 H -0.001438 0.003400 -0.001439 -0.020033 -0.020046 0.766745 7 B -0.017537 -0.017533 -0.017533 0.417336 0.417339 0.417339 8 N 0.338491 0.338481 0.338488 -0.027547 -0.027551 -0.027551 7 8 1 H -0.017537 0.338491 2 H -0.017533 0.338481 3 H -0.017533 0.338488 4 H 0.417336 -0.027547 5 H 0.417339 -0.027551 6 H 0.417339 -0.027551 7 B 3.582048 0.182843 8 N 0.182843 6.475955 Mulliken atomic charges: 1 1 H 0.302281 2 H 0.302277 3 H 0.302274 4 H -0.116973 5 H -0.116974 6 H -0.116975 7 B 0.035698 8 N -0.591607 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315224 8 N 0.315224 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 H 0.180606 2 H 0.180599 3 H 0.180594 4 H -0.235388 5 H -0.235415 6 H -0.235416 7 B 0.527823 8 N -0.363402 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 -0.178396 8 N 0.178396 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1232.8893 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5648 Y= -0.0002 Z= 0.0000 Tot= 5.5648 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.7364 YY= -15.5751 ZZ= -15.5750 XY= -0.5604 XZ= 0.0000 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.7742 YY= 15.3871 ZZ= 15.3871 XY= -0.5604 XZ= 0.0000 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -497.1022 YYY= -3.1079 ZZZ= 0.0001 XYY= -72.0178 XXY= -6.2117 XXZ= 0.0000 XZZ= -71.9615 YZZ= -3.1586 YYZ= -0.0001 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3566.5660 YYYY= -34.6031 ZZZZ= -34.2964 XXXY= -50.0062 XXXZ= 0.0001 YYYX= -15.9799 YYYZ= 0.0000 ZZZX= 0.0002 ZZZY= 0.0000 XXYY= -352.4104 XXZZ= -351.7860 YYZZ= -11.9102 XXYZ= 0.0013 YYXZ= -0.0003 ZZXY= -12.9811 N-N= 4.043483917879D+01 E-N=-2.729562477162D+02 KE= 8.236636903285D+01 Exact polarizability: 22.953 0.000 24.110 0.000 0.000 24.111 Approx polarizability: 26.341 0.000 31.245 0.000 0.001 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 --- -0.0012 -0.0009 -0.0004 18.4289 23.8632 41.9195 Low frequencies --- 266.4197 632.3169 639.8513 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 -- 266.4120 632.3169 639.8512 Red. masses -- 1.0078 4.9942 1.0452 Frc consts -- 0.0421 1.1765 0.2521 IR Inten -- 0.0000 13.9987 3.5501 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 0.52 0.15 -0.10 2 1 0.00 -0.39 0.22 -0.35 0.00 0.00 -0.02 0.19 -0.10 3 1 0.00 0.39 0.22 -0.35 0.00 0.00 -0.50 0.17 -0.07 4 1 0.00 0.00 -0.36 0.28 -0.03 0.00 0.41 0.10 -0.07 5 1 0.00 0.32 0.18 0.29 0.01 -0.03 -0.39 0.12 -0.04 6 1 0.00 -0.32 0.18 0.29 0.01 0.03 -0.02 0.14 -0.07 7 5 0.00 0.00 0.00 0.48 0.00 0.00 0.00 -0.03 0.01 8 7 0.00 0.00 0.00 -0.36 0.00 0.00 0.00 -0.04 0.02 4 5 6 A A A Frequencies -- 640.0218 1069.2778 1069.6527 Red. masses -- 1.0452 1.3349 1.3342 Frc consts -- 0.2523 0.8993 0.8994 IR Inten -- 3.5395 40.5798 40.4740 Atom AN X Y Z X Y Z X Y Z 1 1 -0.27 -0.08 -0.19 0.02 0.00 -0.13 -0.45 -0.07 -0.01 2 1 0.59 -0.08 -0.15 0.38 0.03 -0.08 0.24 -0.11 0.02 3 1 -0.31 -0.11 -0.17 -0.40 -0.02 -0.08 0.21 -0.11 -0.03 4 1 -0.21 -0.05 -0.14 -0.03 0.00 0.17 0.63 0.04 0.01 5 1 -0.24 -0.08 -0.11 0.56 0.05 0.07 -0.29 0.14 0.06 6 1 0.46 -0.05 -0.10 -0.53 -0.06 0.07 -0.34 0.13 -0.05 7 5 0.00 0.01 0.03 0.00 0.01 -0.14 0.00 -0.14 -0.01 8 7 0.00 0.02 0.04 0.00 0.00 0.11 0.00 0.11 0.00 7 8 9 A A A Frequencies -- 1196.7578 1203.7384 1203.7407 Red. masses -- 1.1450 1.0611 1.0608 Frc consts -- 0.9662 0.9059 0.9057 IR Inten -- 108.6496 3.7598 3.5577 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.00 0.00 0.02 0.00 0.01 0.01 0.00 -0.01 2 1 -0.02 0.00 0.00 0.00 -0.01 0.01 -0.02 0.00 0.00 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 -0.27 -0.12 -0.38 -0.16 -0.07 0.65 5 1 0.55 -0.06 0.17 0.22 0.27 0.28 -0.16 0.60 0.26 6 1 0.55 -0.06 -0.17 -0.03 0.65 -0.37 0.27 -0.06 -0.11 7 5 -0.11 0.00 0.00 0.01 -0.06 0.04 0.00 -0.04 -0.06 8 7 -0.02 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 10 11 12 A A A Frequencies -- 1329.7739 1676.4309 1676.6092 Red. masses -- 1.1793 1.0556 1.0555 Frc consts -- 1.2286 1.7479 1.7480 IR Inten -- 113.6883 27.5772 27.5168 Atom AN X Y Z X Y Z X Y Z 1 1 0.53 0.21 0.00 -0.29 -0.15 0.01 0.00 0.00 0.75 2 1 0.53 -0.11 -0.18 0.15 0.52 -0.39 0.25 -0.40 0.08 3 1 0.53 -0.11 0.18 0.14 0.53 0.39 -0.25 0.38 0.07 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 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 -- 2470.2818 2530.2415 2530.3687 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6738 4.2156 4.2162 IR Inten -- 67.2361 231.3056 231.3746 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 2 1 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 3 1 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 4 1 -0.15 0.56 0.00 -0.21 0.78 0.00 0.00 0.00 -0.01 5 1 -0.15 -0.28 0.48 0.11 0.18 -0.35 -0.19 -0.35 0.58 6 1 -0.15 -0.28 -0.48 0.11 0.19 0.35 0.19 0.35 0.58 7 5 0.04 0.00 0.00 0.00 -0.10 0.00 0.00 0.00 -0.10 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 -- 3462.6062 3579.3705 3579.6669 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2549 8.2437 8.2450 IR Inten -- 2.5119 27.9362 27.9328 Atom AN X Y Z X Y Z X Y Z 1 1 -0.18 0.55 0.00 -0.21 0.56 -0.01 0.19 -0.52 -0.01 2 1 -0.18 -0.27 -0.48 0.27 0.36 0.63 0.08 0.13 0.19 3 1 -0.18 -0.27 0.47 -0.06 -0.10 0.14 -0.28 -0.37 0.65 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 0.00 0.00 0.01 6 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 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 0.04 0.00 0.00 0.00 -0.06 -0.05 0.00 0.05 -0.06 ------------------- - 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 -- 24.56613 103.13205 103.13315 X 1.00000 -0.00006 0.00002 Y 0.00006 0.96014 -0.27951 Z 0.00000 0.27951 0.96014 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52574 0.83983 0.83983 Rotational constants (GHZ): 73.46462 17.49933 17.49914 Zero-point vibrational energy 183968.4 (Joules/Mol) 43.96951 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 383.31 909.76 920.60 920.85 1538.45 (Kelvin) 1538.99 1721.87 1731.91 1731.91 1913.25 2412.01 2412.26 3554.18 3640.45 3640.63 4981.91 5149.91 5150.34 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= -83.154620 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 12.002 59.518 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 3.089 Vibration 1 0.672 1.735 1.619 Q Log10(Q) Ln(Q) Total Bot 0.377901D-21 -21.422622 -49.327410 Total V=0 0.641525D+11 10.807213 24.884528 Vib (Bot) 0.959896D-32 -32.017776 -73.723653 Vib (Bot) 1 0.726743D+00 -0.138619 -0.319182 Vib (V=0) 0.162952D+01 0.212059 0.488285 Vib (V=0) 1 0.138213D+01 0.140549 0.323627 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578643D+04 3.762411 8.663271 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000054728 -0.000102675 -0.000006037 2 1 0.000053272 0.000057773 0.000103206 3 1 0.000042714 0.000032363 -0.000071822 4 1 -0.000042102 0.000131718 0.000000035 5 1 -0.000038562 -0.000062749 0.000101759 6 1 -0.000038620 -0.000062468 -0.000101624 7 5 0.000030533 -0.000016200 0.000000100 8 7 -0.000061963 0.000022237 -0.000025616 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131718 RMS 0.000062994 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 --- 0.00271 0.01763 0.01763 0.04247 0.05833 Eigenvalues --- 0.05837 0.08907 0.08909 0.12362 0.14025 Eigenvalues --- 0.14029 0.19817 0.30430 0.50804 0.50812 Eigenvalues --- 0.61179 0.94698 0.94713 Angle between quadratic step and forces= 43.59 degrees. Linear search not attempted -- first point. TrRot= -0.000008 0.000021 0.000000 -0.000001 0.000000 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 5.67485 0.00005 0.00000 0.00052 0.00051 5.67536 Y1 1.98667 -0.00010 0.00000 -0.00015 -0.00014 1.98653 Z1 0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00002 X2 5.67466 0.00005 0.00000 0.00052 0.00051 5.67517 Y2 -0.70846 0.00006 0.00000 0.00012 0.00013 -0.70833 Z2 -1.55600 0.00010 0.00000 0.00018 0.00018 -1.55582 X3 5.67466 0.00004 0.00000 0.00052 0.00051 5.67517 Y3 -0.70827 0.00003 0.00000 -0.00003 -0.00002 -0.70829 Z3 1.55600 -0.00007 0.00000 -0.00016 -0.00016 1.55584 X4 10.09397 -0.00004 0.00000 -0.00045 -0.00046 10.09351 Y4 -2.02276 0.00013 0.00000 0.00058 0.00058 -2.02218 Z4 0.00000 0.00000 0.00000 0.00003 0.00003 0.00003 X5 10.09359 -0.00004 0.00000 -0.00046 -0.00047 10.09313 Y5 1.29673 -0.00006 0.00000 -0.00032 -0.00032 1.29641 Z5 -1.91637 0.00010 0.00000 0.00042 0.00042 -1.91595 X6 10.09359 -0.00004 0.00000 -0.00046 -0.00047 10.09313 Y6 1.29673 -0.00006 0.00000 -0.00027 -0.00027 1.29646 Z6 1.91637 -0.00010 0.00000 -0.00045 -0.00045 1.91593 X7 9.51761 0.00003 0.00000 -0.00036 -0.00037 9.51723 Y7 0.19011 -0.00002 0.00000 -0.00001 -0.00001 0.19010 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 6.36535 -0.00006 0.00000 0.00024 0.00023 6.36558 Y8 0.18992 0.00002 0.00000 0.00003 0.00004 0.18996 Z8 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.000583 0.001800 YES RMS Displacement 0.000330 0.001200 YES Predicted change in Energy=-1.807777D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP60|Freq|RB3LYP|6-31G(d,p)|B1H6N1|JT2010|18-Oct-2012|0 ||# freq b3lyp/6-31g(d,p) nosymm geom=connectivity||NH3BH3_freq||0,1|H ,3.003,1.0513,0.|H,3.0029,-0.3749,-0.8234|H,3.0029,-0.3748,0.8234|H,5. 3415,-1.0704,0.|H,5.3413,0.6862,-1.0141|H,5.3413,0.6862,1.0141|B,5.036 5,0.1006,0.|N,3.3684,0.1005,0.||Version=EM64W-G09RevC.01|HF=-83.224690 3|RMSD=6.362e-009|RMSF=6.299e-005|ZeroPoint=0.0700699|Thermal=0.073908 9|Dipole=-2.1893525,-0.0000839,0.0000026|DipoleDeriv=0.1661039,0.06051 37,-0.0000067,0.0372058,0.1719176,0.0000045,-0.0000014,-0.0000083,0.20 37958,0.1660627,-0.0302863,-0.0524384,-0.0186185,0.1958365,-0.0138099, -0.0322376,-0.0137963,0.179897,0.1660662,-0.030285,0.0524282,-0.018615 7,0.1958291,0.0137994,0.0322324,0.0137971,0.1798852,-0.1964955,-0.0137 917,-0.0000005,0.0880936,-0.4051133,0.0000012,-0.0000004,0.,-0.1045564 ,-0.1964495,0.0069724,-0.0120357,-0.0440017,-0.1797575,0.1301404,0.076 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MATERIAL COPIED FROM TWO SCHOLARLY BOOKS COMPRISES AN ESSAY. MATERIAL COPIED FROM THREE SCHOLARLY BOOKS COMPRISES A DISSERTATION. MATERIAL COPIED FROM FOUR SCHOLARLY BOOKS COMPRISES A FIFTH SCHOLARLY BOOK. -- C&EN, 25 FEB 1980 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 Thu Oct 18 23:08:12 2012.