Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6068. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.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, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 23-Jan-2014 ****************************************** %chk=\\ic.ac.uk\homes\jg2011\Desktop\3rdyearlab\JG_NH3BH3_FREQ_1_integral.chk Default route: MaxDisk=10GB ----------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ----------------------------------------------------------------- 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=101,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 1.24166 1.04207 -0.5342 H 1.24174 -0.05838 1.16954 H 1.2418 -0.98363 -0.63533 H -1.09673 -0.84608 0.43374 H -1.09682 0.79864 0.51582 H -1.09678 0.04735 -0.94957 B 0.93681 0.00001 0. N -0.73127 0. 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 1.241656 1.042072 -0.534197 2 1 0 1.241740 -0.058377 1.169535 3 1 0 1.241801 -0.983630 -0.635334 4 1 0 -1.096731 -0.846077 0.433740 5 1 0 -1.096822 0.798644 0.515815 6 1 0 -1.096784 0.047350 -0.949573 7 5 0 0.936808 0.000008 -0.000003 8 7 0 -0.731271 -0.000003 0.000004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028224 0.000000 3 H 2.028225 2.028212 0.000000 4 H 3.157541 2.574939 2.574990 0.000000 5 H 2.574929 2.575016 3.157658 1.646768 0.000000 6 H 2.574939 3.157608 2.575004 1.646744 1.646756 7 B 1.210038 1.210046 1.210045 2.244833 2.244892 8 N 2.294282 2.294337 2.294382 1.018592 1.018590 6 7 8 6 H 0.000000 7 B 2.244865 0.000000 8 N 1.018596 1.668079 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 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 1.241656 1.035232 -0.547335 2 1 0 1.241740 -0.043580 1.170180 3 1 0 1.241801 -0.991587 -0.622842 4 1 0 -1.096731 -0.840523 0.444407 5 1 0 -1.096822 0.805104 0.505672 6 1 0 -1.096784 0.035336 -0.950096 7 5 0 0.936808 0.000008 -0.000003 8 7 0 -0.731271 -0.000003 0.000004 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4680789 17.4992723 17.4992367 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4350448955 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.41D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2589507. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2246889383 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 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=2559201. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 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 1.05D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.36D-04 8.02D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.75D-07 3.41D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.47D-10 4.60D-06. 4 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.83D-13 1.03D-07. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 124 with 27 vectors. Isotropic polarizability for W= 0.000000 23.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41343 -6.67466 -0.94739 -0.54785 -0.54784 Alpha occ. eigenvalues -- -0.50376 -0.34681 -0.26699 -0.26699 Alpha virt. eigenvalues -- 0.02812 0.10581 0.10581 0.18567 0.22063 Alpha virt. eigenvalues -- 0.22063 0.24955 0.45500 0.45500 0.47855 Alpha virt. eigenvalues -- 0.65292 0.65294 0.66862 0.78872 0.80134 Alpha virt. eigenvalues -- 0.80134 0.88738 0.95654 0.95655 0.99941 Alpha virt. eigenvalues -- 1.18497 1.18499 1.44148 1.54900 1.54903 Alpha virt. eigenvalues -- 1.66068 1.76069 1.76069 2.00515 2.08657 Alpha virt. eigenvalues -- 2.18093 2.18093 2.27029 2.27031 2.29435 Alpha virt. eigenvalues -- 2.44308 2.44313 2.44796 2.69151 2.69151 Alpha virt. eigenvalues -- 2.72446 2.90644 2.90645 3.04019 3.16342 Alpha virt. eigenvalues -- 3.21876 3.21877 3.40167 3.40169 3.63707 Alpha virt. eigenvalues -- 4.11336 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766726 -0.020036 -0.020037 0.003400 -0.001439 -0.001439 2 H -0.020036 0.766718 -0.020040 -0.001439 -0.001439 0.003400 3 H -0.020037 -0.020040 0.766707 -0.001439 0.003399 -0.001439 4 H 0.003400 -0.001439 -0.001439 0.418968 -0.021356 -0.021357 5 H -0.001439 -0.001439 0.003399 -0.021356 0.418959 -0.021358 6 H -0.001439 0.003400 -0.001439 -0.021357 -0.021358 0.418969 7 B 0.417342 0.417343 0.417344 -0.017536 -0.017532 -0.017534 8 N -0.027553 -0.027547 -0.027542 0.338485 0.338490 0.338487 7 8 1 H 0.417342 -0.027553 2 H 0.417343 -0.027547 3 H 0.417344 -0.027542 4 H -0.017536 0.338485 5 H -0.017532 0.338490 6 H -0.017534 0.338487 7 B 3.582085 0.182846 8 N 0.182846 6.475920 Mulliken charges: 1 1 H -0.116965 2 H -0.116960 3 H -0.116954 4 H 0.302273 5 H 0.302275 6 H 0.302272 7 B 0.035645 8 N -0.591586 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315234 8 N 0.315234 APT charges: 1 1 H -0.235391 2 H -0.235387 3 H -0.235385 4 H 0.180596 5 H 0.180603 6 H 0.180596 7 B 0.527734 8 N -0.363365 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 B -0.178430 8 N 0.178430 Electronic spatial extent (au): = 117.9532 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5650 Y= -0.0002 Z= 0.0000 Tot= 5.5650 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1084 YY= -15.5750 ZZ= -15.5751 XY= -0.0001 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3555 YY= 0.1778 ZZ= 0.1777 XY= -0.0001 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.3932 YYY= -0.1779 ZZZ= -1.5819 XYY= -8.1087 XXY= 0.0001 XXZ= -0.0001 XZZ= -8.1087 YZZ= 0.1772 YYZ= 1.5819 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.7226 YYYY= -34.2963 ZZZZ= -34.2963 XXXY= -0.0004 XXXZ= 0.0000 YYYX= 0.0872 YYYZ= 0.0000 ZZZX= 0.7794 ZZZY= 0.0001 XXYY= -23.5234 XXZZ= -23.5234 YYZZ= -11.4321 XXYZ= 0.0002 YYXZ= -0.7794 ZZXY= -0.0874 N-N= 4.043504489551D+01 E-N=-2.729566860489D+02 KE= 8.236643023968D+01 Exact polarizability: 22.953 -0.001 24.110 0.000 0.000 24.110 Approx polarizability: 26.342 -0.001 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 --- -0.0001 0.0011 0.0012 16.5827 17.2395 36.9391 Low frequencies --- 265.7385 632.1898 639.2540 Diagonal vibrational polarizability: 5.0266975 2.5468152 2.5470371 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 -- 265.7384 632.1898 639.2540 Red. masses -- 1.0078 5.0015 1.0452 Frc consts -- 0.0419 1.1777 0.2516 IR Inten -- 0.0000 14.0376 3.5520 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.17 -0.32 0.29 0.03 -0.02 -0.06 -0.06 -0.14 2 1 0.00 0.36 0.01 0.29 0.00 0.03 0.42 -0.06 -0.10 3 1 0.00 -0.19 0.31 0.29 -0.03 -0.02 -0.37 -0.02 -0.12 4 1 0.00 -0.21 -0.40 -0.36 0.00 0.00 -0.07 -0.08 -0.20 5 1 0.00 -0.24 0.38 -0.36 0.00 0.00 -0.47 -0.05 -0.18 6 1 0.00 0.45 0.02 -0.36 0.00 0.00 0.54 -0.08 -0.16 7 5 0.00 0.00 0.00 0.48 0.00 0.00 0.00 0.01 0.03 8 7 0.00 0.00 0.00 -0.36 0.00 0.00 0.00 0.02 0.04 4 5 6 A A A Frequencies -- 639.3356 1069.3191 1069.3633 Red. masses -- 1.0452 1.3344 1.3345 Frc consts -- 0.2517 0.8990 0.8991 IR Inten -- 3.5493 40.4994 40.5090 Atom AN X Y Z X Y Z X Y Z 1 1 0.45 -0.10 0.03 -0.07 0.08 0.15 0.63 -0.03 0.04 2 1 -0.18 -0.14 0.04 -0.51 0.10 0.03 -0.38 -0.14 0.02 3 1 -0.28 -0.12 0.07 0.58 -0.01 0.08 -0.25 -0.10 0.12 4 1 0.58 -0.17 0.06 0.05 -0.07 -0.11 -0.44 0.05 -0.05 5 1 -0.35 -0.18 0.09 -0.41 -0.03 -0.08 0.18 0.09 -0.08 6 1 -0.23 -0.20 0.06 0.36 -0.07 -0.06 0.27 0.10 -0.04 7 5 0.00 0.03 -0.01 0.00 -0.08 -0.11 0.00 0.11 -0.08 8 7 0.00 0.04 -0.02 0.00 0.06 0.09 0.00 -0.09 0.06 7 8 9 A A A Frequencies -- 1196.4710 1203.7733 1203.7980 Red. masses -- 1.1451 1.0609 1.0609 Frc consts -- 0.9659 0.9058 0.9058 IR Inten -- 109.0535 3.4984 3.5002 Atom AN X Y Z X Y Z X Y Z 1 1 0.55 -0.15 0.08 0.26 -0.24 -0.18 0.10 0.29 0.64 2 1 0.55 0.01 -0.17 -0.22 0.47 0.12 0.18 0.59 -0.06 3 1 0.55 0.15 0.09 -0.04 0.38 -0.64 -0.28 -0.17 0.03 4 1 -0.02 0.00 0.00 -0.02 0.00 0.01 -0.01 -0.01 -0.01 5 1 -0.02 0.00 0.00 0.00 -0.01 0.01 0.02 0.00 0.00 6 1 -0.02 0.00 0.00 0.02 -0.01 0.00 -0.01 -0.01 0.00 7 5 -0.11 0.00 0.00 0.00 -0.05 0.05 0.00 -0.05 -0.05 8 7 -0.02 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.01 10 11 12 A A A Frequencies -- 1329.2534 1676.2032 1676.2225 Red. masses -- 1.1792 1.0555 1.0555 Frc consts -- 1.2275 1.7474 1.7474 IR Inten -- 113.5483 27.5525 27.5539 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.01 0.01 0.01 0.01 0.00 -0.01 2 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 3 1 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.01 4 1 0.53 -0.19 0.10 -0.18 0.36 0.48 -0.22 -0.11 -0.46 5 1 0.53 0.18 0.11 -0.11 -0.42 0.56 0.27 -0.03 0.31 6 1 0.53 0.01 -0.21 0.28 -0.10 -0.15 -0.04 -0.74 -0.01 7 5 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 8 7 -0.11 0.00 0.00 0.00 0.01 -0.06 0.00 0.06 0.01 13 14 15 A A A Frequencies -- 2470.3406 2530.2702 2530.2993 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6740 4.2158 4.2159 IR Inten -- 67.2058 231.3267 231.3335 Atom AN X Y Z X Y Z X Y Z 1 1 0.15 0.49 -0.26 0.00 -0.01 -0.01 0.21 0.69 -0.37 2 1 0.15 -0.02 0.56 0.19 -0.03 0.68 -0.11 0.00 -0.39 3 1 0.15 -0.47 -0.30 -0.19 0.58 0.35 -0.11 0.33 0.22 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 -0.01 -0.01 0.00 -0.01 0.00 6 1 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 7 5 -0.04 0.00 0.00 0.00 -0.05 -0.09 0.00 -0.09 0.05 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 -- 3462.7763 3579.7095 3579.7711 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2556 8.2453 8.2456 IR Inten -- 2.5104 27.9244 27.9309 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 0.00 0.00 0.01 0.00 4 1 0.18 0.48 -0.26 -0.17 -0.42 0.20 0.23 0.53 -0.29 5 1 0.18 -0.46 -0.29 -0.11 0.26 0.14 -0.26 0.59 0.38 6 1 0.18 -0.02 0.55 0.28 -0.03 0.76 0.04 -0.02 0.10 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 0.01 -0.08 0.00 -0.08 -0.01 ------------------- - 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 -- 24.56497 103.13236 103.13257 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52591 0.83983 0.83983 Rotational constants (GHZ): 73.46808 17.49927 17.49924 Zero-point vibrational energy 183950.3 (Joules/Mol) 43.96518 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 382.34 909.58 919.74 919.86 1538.51 (Kelvin) 1538.57 1721.45 1731.96 1731.99 1912.50 2411.68 2411.71 3554.26 3640.49 3640.53 4982.16 5150.40 5150.49 Zero-point correction= 0.070063 (Hartree/Particle) Thermal correction to Energy= 0.073904 Thermal correction to Enthalpy= 0.074848 Thermal correction to Gibbs Free Energy= 0.046566 Sum of electronic and zero-point Energies= -83.154626 Sum of electronic and thermal Energies= -83.150785 Sum of electronic and thermal Enthalpies= -83.149841 Sum of electronic and thermal Free Energies= -83.178123 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.375 12.007 59.524 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.196 Vibrational 44.598 6.045 3.095 Vibration 1 0.672 1.736 1.624 Q Log10(Q) Ln(Q) Total Bot 0.381269D-21 -21.418768 -49.318536 Total V=0 0.642527D+11 10.807892 24.886090 Vib (Bot) 0.968475D-32 -32.013911 -73.714755 Vib (Bot) 1 0.728832D+00 -0.137373 -0.316312 Vib (V=0) 0.163211D+01 0.212748 0.489871 Vib (V=0) 1 0.138385D+01 0.141090 0.324872 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578629D+04 3.762400 8.663246 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000032926 -0.000102644 0.000052438 2 1 -0.000039303 0.000006825 -0.000117970 3 1 -0.000042864 0.000099181 0.000063142 4 1 0.000043817 0.000081840 -0.000038768 5 1 0.000048717 -0.000075587 -0.000046727 6 1 0.000049429 -0.000003147 0.000092724 7 5 0.000016376 0.000005215 0.000002896 8 7 -0.000043246 -0.000011684 -0.000007735 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117970 RMS 0.000057500 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 --- 0.00269 0.01759 0.01760 0.04247 0.05834 Eigenvalues --- 0.05835 0.08908 0.08908 0.12357 0.14023 Eigenvalues --- 0.14023 0.19804 0.30420 0.50806 0.50806 Eigenvalues --- 0.61175 0.94712 0.94717 Angle between quadratic step and forces= 43.73 degrees. Linear search not attempted -- first point. TrRot= -0.000007 -0.000004 -0.000001 0.000002 -0.000001 0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.34639 -0.00003 0.00000 -0.00039 -0.00040 2.34599 Y1 1.96923 -0.00010 0.00000 -0.00047 -0.00046 1.96877 Z1 -1.00949 0.00005 0.00000 0.00020 0.00020 -1.00929 X2 2.34655 -0.00004 0.00000 -0.00049 -0.00050 2.34605 Y2 -0.11032 0.00001 0.00000 0.00009 0.00010 -0.11022 Z2 2.21010 -0.00012 0.00000 -0.00052 -0.00052 2.20959 X3 2.34666 -0.00004 0.00000 -0.00055 -0.00055 2.34611 Y3 -1.85879 0.00010 0.00000 0.00044 0.00044 -1.85835 Z3 -1.20061 0.00006 0.00000 0.00030 0.00030 -1.20031 X4 -2.07252 0.00004 0.00000 0.00049 0.00049 -2.07203 Y4 -1.59885 0.00008 0.00000 0.00011 0.00010 -1.59876 Z4 0.81965 -0.00004 0.00000 -0.00009 -0.00009 0.81956 X5 -2.07269 0.00005 0.00000 0.00059 0.00058 -2.07212 Y5 1.50922 -0.00008 0.00000 -0.00017 -0.00018 1.50903 Z5 0.97475 -0.00005 0.00000 -0.00003 -0.00003 0.97472 X6 -2.07262 0.00005 0.00000 0.00056 0.00055 -2.07207 Y6 0.08948 0.00000 0.00000 0.00004 0.00003 0.08951 Z6 -1.79443 0.00009 0.00000 0.00015 0.00014 -1.79429 X7 1.77031 0.00002 0.00000 -0.00042 -0.00043 1.76988 Y7 0.00002 0.00001 0.00000 0.00003 0.00003 0.00005 Z7 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 X8 -1.38190 -0.00004 0.00000 0.00028 0.00027 -1.38163 Y8 -0.00001 -0.00001 0.00000 -0.00004 -0.00005 -0.00005 Z8 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000118 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.000575 0.001800 YES RMS Displacement 0.000338 0.001200 YES Predicted change in Energy=-1.687490D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-LAP61|Freq|RB3LYP|6-31G(d,p)|B1H6N1|JG2011| 23-Jan-2014|0||# freq b3lyp/6-31g(d,p) geom=connectivity integral=grid =ultrafine||Title Card Required||0,1|H,1.241656,1.042072,-0.534197|H,1 .24174,-0.058377,1.169535|H,1.241801,-0.98363,-0.635334|H,-1.096731,-0 .846077,0.43374|H,-1.096822,0.798644,0.515815|H,-1.096784,0.04735,-0.9 49573|B,0.936808,0.000008,-0.000003|N,-0.731271,-0.000003,0.000004||Ve rsion=EM64W-G09RevD.01|State=1-A|HF=-83.2246889|RMSD=4.084e-009|RMSF=5 .750e-005|ZeroPoint=0.070063|Thermal=0.0739036|Dipole=-2.1894422,-0.00 00693,-0.00001|DipoleDeriv=-0.1964457,0.0123554,-0.0063333,-0.0783179, -0.3426051,0.1220187,0.0401486,0.1220213,-0.1671232,-0.1964511,-0.0006 948,0.0138405,0.0043862,-0.1053163,0.0149687,-0.0879108,0.0149644,-0.4 043935,-0.1964497,-0.0116361,-0.0075096,0.0739373,-0.3166591,-0.136986 8,0.0477622,-0.1369862,-0.193047,0.1660683,-0.0538889,0.0276321,-0.033 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000111,-0.05334466,-0.00000702,0.00000461,0.71369000||0.00003293,0.000 10264,-0.00005244,0.00003930,-0.00000682,0.00011797,0.00004286,-0.0000 9918,-0.00006314,-0.00004382,-0.00008184,0.00003877,-0.00004872,0.0000 7559,0.00004673,-0.00004943,0.00000315,-0.00009272,-0.00001638,-0.0000 0522,-0.00000290,0.00004325,0.00001168,0.00000773|||@ Change starts when someone sees the next step. -- William Drayton Job cpu time: 0 days 0 hours 1 minutes 0.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 23 13:34:22 2014.