Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5472. 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. 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 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 30-Jan-2014 ****************************************** %chk=\\ic.ac.uk\homes\ptf11\Desktop\3rdyearlab\PTF_NH3BH3_Freq.chk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-311g(d,p) geom=connectivity int=ultrafine -------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=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 -0.63629 3.46929 -0.00004 H -0.63621 2.04547 -0.82204 H -0.63622 2.0455 0.82203 H 1.70368 1.35273 0.00003 H 1.7036 3.10393 -1.01108 H 1.70359 3.10397 1.01106 N -0.27009 2.52011 -0.00001 B 1.39328 2.5202 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 -0.636294 3.469291 -0.000036 2 1 0 -0.636210 2.045467 -0.822040 3 1 0 -0.636222 2.045502 0.822028 4 1 0 1.703681 1.352732 0.000028 5 1 0 1.703601 3.103929 -1.011079 6 1 0 1.703585 3.103974 1.011058 7 7 0 -0.270094 2.520107 -0.000013 8 5 0 1.393279 2.520196 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.644070 0.000000 3 H 1.644069 1.644068 0.000000 4 H 3.155203 2.575028 2.575026 0.000000 5 H 2.575035 2.575033 3.155205 2.022135 0.000000 6 H 2.575034 3.155206 2.575032 2.022135 2.022137 7 N 1.017375 1.017375 1.017375 2.293153 2.293158 8 B 2.240524 2.240523 2.240522 1.208024 1.208025 6 7 8 6 H 0.000000 7 N 2.293158 0.000000 8 B 1.208025 1.663373 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. 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 -1.328118 -0.131528 0.566818 2 1 0 -0.974115 0.729559 -0.788238 3 1 0 -0.812073 -0.906504 -0.788200 4 1 0 1.534606 0.151975 -0.729231 5 1 0 0.899902 1.105167 0.937384 6 1 0 1.099206 -0.907125 0.937431 7 7 0 -0.691336 -0.068477 -0.224122 8 5 0 0.883989 0.087560 0.286578 --------------------------------------------------------------------- Rotational constants (GHZ): 73.8303074 17.5615763 17.5615745 Standard basis: 6-311G(d,p) (5D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 112 primitive gaussians, 74 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.5040963439 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= 72 RedAO= T EigKep= 5.44D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 ExpMin= 9.89D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+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=4387088. 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) = -83.2492799621 A.U. after 10 cycles NFock= 10 Conv=0.81D-08 -V/T= 2.0052 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 72 NOA= 9 NOB= 9 NVA= 63 NVB= 63 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=4351097. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 2.10D-15 3.70D-09 XBig12= 1.71D+01 1.86D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 2.10D-15 3.70D-09 XBig12= 4.30D-01 1.79D-01. 24 vectors produced by pass 2 Test12= 2.10D-15 3.70D-09 XBig12= 1.54D-03 8.99D-03. 24 vectors produced by pass 3 Test12= 2.10D-15 3.70D-09 XBig12= 4.20D-06 5.64D-04. 24 vectors produced by pass 4 Test12= 2.10D-15 3.70D-09 XBig12= 1.77D-09 9.29D-06. 8 vectors produced by pass 5 Test12= 2.10D-15 3.70D-09 XBig12= 1.44D-12 4.47D-07. 2 vectors produced by pass 6 Test12= 2.10D-15 3.70D-09 XBig12= 3.85D-16 4.93D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 130 with 27 vectors. Isotropic polarizability for W= 0.000000 27.82 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.39196 -6.67141 -0.95346 -0.55467 -0.55467 Alpha occ. eigenvalues -- -0.51459 -0.35919 -0.27950 -0.27950 Alpha virt. eigenvalues -- -0.00662 0.06708 0.06708 0.12851 0.15384 Alpha virt. eigenvalues -- 0.15701 0.15701 0.26492 0.26492 0.29766 Alpha virt. eigenvalues -- 0.30425 0.30425 0.43423 0.51661 0.54891 Alpha virt. eigenvalues -- 0.54891 0.61170 0.63899 0.63899 0.65245 Alpha virt. eigenvalues -- 0.83316 0.83316 1.08386 1.12533 1.12533 Alpha virt. eigenvalues -- 1.21960 1.21960 1.22984 1.42697 1.44548 Alpha virt. eigenvalues -- 1.60944 1.60944 1.67794 1.68876 1.68877 Alpha virt. eigenvalues -- 1.75265 1.75265 1.84302 2.05426 2.05426 Alpha virt. eigenvalues -- 2.10323 2.12578 2.12578 2.13550 2.35100 Alpha virt. eigenvalues -- 2.35100 2.35230 2.53233 2.53233 2.64487 Alpha virt. eigenvalues -- 2.64487 2.65094 2.72030 2.72030 2.82387 Alpha virt. eigenvalues -- 2.95466 3.07118 3.07118 4.28207 4.66104 Alpha virt. eigenvalues -- 4.66105 14.59740 35.51310 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.470498 -0.025191 -0.025191 0.006983 -0.004846 -0.004846 2 H -0.025191 0.470497 -0.025191 -0.004846 -0.004846 0.006983 3 H -0.025191 -0.025191 0.470497 -0.004846 0.006983 -0.004846 4 H 0.006983 -0.004846 -0.004846 0.755085 -0.030344 -0.030344 5 H -0.004846 -0.004846 0.006983 -0.030344 0.755084 -0.030344 6 H -0.004846 0.006983 -0.004846 -0.030344 -0.030344 0.755083 7 N 0.361964 0.361964 0.361964 -0.020230 -0.020230 -0.020230 8 B -0.025150 -0.025150 -0.025150 0.425028 0.425029 0.425029 7 8 1 H 0.361964 -0.025150 2 H 0.361964 -0.025150 3 H 0.361964 -0.025150 4 H -0.020230 0.425028 5 H -0.020230 0.425029 6 H -0.020230 0.425029 7 N 6.121753 0.223161 8 B 0.223161 3.654958 Mulliken charges: 1 1 H 0.245777 2 H 0.245777 3 H 0.245777 4 H -0.096487 5 H -0.096486 6 H -0.096486 7 N -0.370117 8 B -0.077755 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.367214 8 B -0.367214 APT charges: 1 1 H 0.176787 2 H 0.176785 3 H 0.176785 4 H -0.243992 5 H -0.243995 6 H -0.243996 7 N -0.340078 8 B 0.541703 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 N 0.190279 8 B -0.190279 Electronic spatial extent (au): = 119.1744 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2256 Y= -0.5176 Z= -1.6941 Tot= 5.5176 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.6766 YY= -16.2552 ZZ= -16.2957 XY= -0.0422 XZ= -0.1380 YZ= -0.0137 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2674 YY= 0.1540 ZZ= 0.1134 XY= -0.0422 XZ= -0.1380 YZ= -0.0137 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.0735 YYY= -2.3187 ZZZ= -6.4366 XYY= -7.7740 XXY= -0.3407 XXZ= -0.6311 XZZ= -8.1813 YZZ= -0.8103 YYZ= -4.2882 XYZ= 0.3658 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -105.9059 YYYY= -39.3033 ZZZZ= -46.5570 XXXY= -3.1632 XXXZ= -10.9613 YYYX= -3.4992 YYYZ= -0.9143 ZZZX= -11.4369 ZZZY= -1.1329 XXYY= -24.7390 XXZZ= -24.9763 YYZZ= -13.7338 XXYZ= -0.4773 YYXZ= -3.0883 ZZXY= -1.1247 N-N= 4.050409634387D+01 E-N=-2.735023190324D+02 KE= 8.281761039809D+01 Exact polarizability: 26.926 -0.141 28.339 -0.462 -0.046 28.203 Approx polarizability: 31.572 -0.439 35.961 -1.437 -0.142 35.538 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 --- -2.2121 -1.1044 -0.0001 0.0004 0.0005 4.3753 Low frequencies --- 275.7041 637.5771 653.7000 Diagonal vibrational polarizability: 4.7814073 2.4667268 2.6894870 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 -- 275.7041 637.5771 653.7000 Red. masses -- 1.0078 5.0776 1.0455 Frc consts -- 0.0451 1.2161 0.2632 IR Inten -- 0.0000 13.6146 1.3996 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 0.45 0.00 0.34 0.03 0.11 0.49 0.03 0.34 2 1 0.14 -0.21 -0.37 0.34 0.03 0.11 -0.37 -0.04 0.09 3 1 -0.10 -0.23 0.37 0.34 0.03 0.11 -0.29 -0.06 0.12 4 1 -0.04 0.36 0.00 -0.29 -0.03 -0.06 0.41 0.03 0.25 5 1 -0.08 -0.19 0.30 -0.27 -0.05 -0.10 -0.23 -0.06 0.08 6 1 0.11 -0.17 -0.30 -0.27 0.00 -0.10 -0.30 -0.02 0.06 7 7 0.00 0.00 0.00 0.35 0.03 0.11 0.01 0.01 -0.04 8 5 0.00 0.00 0.00 -0.46 -0.05 -0.15 0.01 0.00 -0.03 4 5 6 A A A Frequencies -- 653.7240 1069.5398 1069.5616 Red. masses -- 1.0455 1.3448 1.3448 Frc consts -- 0.2632 0.9064 0.9064 IR Inten -- 1.3998 36.8329 36.8337 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 -0.22 -0.03 0.28 0.12 0.15 0.31 -0.06 0.15 2 1 -0.42 -0.23 -0.18 0.08 0.09 0.14 -0.44 -0.09 -0.07 3 1 0.51 -0.13 0.16 -0.45 0.00 -0.08 0.09 -0.07 0.13 4 1 -0.02 -0.17 -0.02 -0.39 -0.17 -0.16 -0.42 0.09 -0.16 5 1 0.41 -0.08 0.14 0.58 0.05 0.13 -0.11 0.09 -0.19 6 1 -0.34 -0.16 -0.15 -0.10 -0.11 -0.19 0.57 0.06 0.12 7 7 -0.01 0.04 0.00 0.03 -0.07 -0.07 0.02 0.08 -0.07 8 5 0.00 0.03 0.00 -0.04 0.09 0.09 -0.02 -0.10 0.09 7 8 9 A A A Frequencies -- 1187.6907 1187.7098 1189.4598 Red. masses -- 1.0575 1.0575 1.1440 Frc consts -- 0.8789 0.8790 0.9536 IR Inten -- 3.2611 3.2630 120.8452 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.01 0.00 0.02 -0.01 0.01 -0.03 0.00 -0.01 2 1 0.02 0.00 0.01 0.01 -0.01 -0.01 -0.03 0.00 -0.01 3 1 -0.01 -0.01 0.01 -0.02 0.00 -0.01 -0.03 0.00 -0.01 4 1 0.07 0.64 0.12 -0.25 0.38 -0.19 0.46 0.05 0.33 5 1 0.29 0.31 -0.53 0.20 -0.26 0.31 0.56 -0.10 0.09 6 1 -0.28 -0.16 -0.05 -0.25 0.34 0.61 0.53 0.21 0.09 7 7 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.01 8 5 -0.01 -0.06 0.04 0.02 -0.04 -0.06 -0.11 -0.01 -0.04 10 11 12 A A A Frequencies -- 1344.0211 1670.9573 1670.9755 Red. masses -- 1.1757 1.0550 1.0550 Frc consts -- 1.2513 1.7355 1.7356 IR Inten -- 103.5756 27.1709 27.1706 Atom AN X Y Z X Y Z X Y Z 1 1 0.44 0.04 0.37 -0.18 0.64 -0.11 -0.16 -0.38 -0.20 2 1 0.52 0.24 0.06 -0.35 0.22 0.52 0.13 0.32 0.33 3 1 0.56 -0.13 0.06 0.31 -0.10 0.01 -0.16 -0.39 0.62 4 1 0.01 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 5 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 6 1 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 7 7 -0.11 -0.01 -0.03 0.01 -0.05 -0.03 0.01 0.03 -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 -- 2439.8715 2489.3500 2489.3565 Red. masses -- 1.0219 1.1163 1.1163 Frc consts -- 3.5842 4.0756 4.0756 IR Inten -- 66.4450 254.5148 254.5159 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 2 1 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 4 1 0.31 0.03 -0.48 -0.42 -0.04 0.64 -0.14 -0.03 0.21 5 1 0.01 0.49 0.31 0.01 0.15 0.07 0.02 0.67 0.43 6 1 0.10 -0.47 0.31 0.12 -0.50 0.32 -0.10 0.43 -0.30 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 -0.01 0.03 0.04 -0.09 0.02 -0.10 -0.03 16 17 18 A A A Frequencies -- 3459.6466 3560.0967 3560.1117 Red. masses -- 1.0273 1.0917 1.0917 Frc consts -- 7.2447 8.1520 8.1520 IR Inten -- 2.9828 28.1417 28.1422 Atom AN X Y Z X Y Z X Y Z 1 1 -0.34 -0.03 0.47 -0.46 -0.05 0.58 0.21 0.01 -0.26 2 1 -0.13 0.46 -0.32 0.03 -0.07 0.03 -0.22 0.64 -0.45 3 1 -0.04 -0.48 -0.32 0.07 0.55 0.36 0.05 0.39 0.28 4 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 7 7 0.04 0.00 0.01 0.03 -0.03 -0.07 0.00 -0.07 0.03 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 -- 24.44445 102.76647 102.76648 X 0.94707 0.00000 -0.32104 Y 0.09381 0.95636 0.27673 Z 0.30703 -0.29220 0.90573 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.54329 0.84282 0.84282 Rotational constants (GHZ): 73.83031 17.56158 17.56157 Zero-point vibrational energy 183082.8 (Joules/Mol) 43.75784 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 396.68 917.33 940.53 940.56 1538.83 (Kelvin) 1538.86 1708.82 1708.85 1711.37 1933.74 2404.13 2404.16 3510.43 3581.61 3581.62 4977.65 5122.18 5122.20 Zero-point correction= 0.069733 (Hartree/Particle) Thermal correction to Energy= 0.073546 Thermal correction to Enthalpy= 0.074490 Thermal correction to Gibbs Free Energy= 0.046265 Sum of electronic and zero-point Energies= -83.179547 Sum of electronic and thermal Energies= -83.175734 Sum of electronic and thermal Enthalpies= -83.174790 Sum of electronic and thermal Free Energies= -83.203015 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.151 11.941 59.405 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.185 Vibrational 44.373 5.979 2.987 Vibration 1 0.677 1.718 1.560 Q Log10(Q) Ln(Q) Total Bot 0.524454D-21 -21.280293 -48.999685 Total V=0 0.622856D+11 10.794388 24.854996 Vib (Bot) 0.134022D-31 -31.872824 -73.389889 Vib (Bot) 1 0.698919D+00 -0.155573 -0.358220 Vib (V=0) 0.159168D+01 0.201856 0.464791 Vib (V=0) 1 0.135935D+01 0.133332 0.307009 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.575159D+04 3.759788 8.657232 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000700 0.000000048 0.000000179 2 1 0.000001030 0.000000115 -0.000000366 3 1 0.000000870 -0.000000645 0.000000870 4 1 0.000001114 -0.000000518 -0.000000022 5 1 0.000000079 0.000000223 0.000000270 6 1 0.000000191 -0.000000066 -0.000000095 7 7 -0.000001170 0.000000679 -0.000000657 8 5 -0.000002813 0.000000166 -0.000000177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002813 RMS 0.000000806 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 --- 0.00290 0.01842 0.01843 0.04304 0.05746 Eigenvalues --- 0.05746 0.08834 0.08834 0.12393 0.13960 Eigenvalues --- 0.13960 0.19771 0.29924 0.49083 0.49083 Eigenvalues --- 0.61336 0.93572 0.93573 Angle between quadratic step and forces= 61.90 degrees. Linear search not attempted -- first point. TrRot= -0.000004 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 -1.20242 0.00000 0.00000 0.00001 0.00001 -1.20241 Y1 6.55601 0.00000 0.00000 0.00001 0.00001 6.55602 Z1 -0.00007 0.00000 0.00000 0.00002 0.00002 -0.00005 X2 -1.20226 0.00000 0.00000 0.00001 0.00001 -1.20225 Y2 3.86537 0.00000 0.00000 0.00002 0.00002 3.86539 Z2 -1.55343 0.00000 0.00000 -0.00002 -0.00002 -1.55345 X3 -1.20229 0.00000 0.00000 0.00001 0.00001 -1.20227 Y3 3.86544 0.00000 0.00000 -0.00002 -0.00002 3.86542 Z3 1.55341 0.00000 0.00000 0.00000 0.00000 1.55340 X4 3.21949 0.00000 0.00000 0.00001 0.00001 3.21950 Y4 2.55629 0.00000 0.00000 0.00000 0.00000 2.55629 Z4 0.00005 0.00000 0.00000 0.00002 0.00002 0.00007 X5 3.21934 0.00000 0.00000 -0.00001 -0.00001 3.21933 Y5 5.86558 0.00000 0.00000 -0.00001 -0.00001 5.86556 Z5 -1.91066 0.00000 0.00000 0.00000 0.00000 -1.91067 X6 3.21931 0.00000 0.00000 -0.00001 -0.00001 3.21930 Y6 5.86566 0.00000 0.00000 0.00001 0.00001 5.86567 Z6 1.91062 0.00000 0.00000 -0.00001 -0.00001 1.91061 X7 -0.51040 0.00000 0.00000 0.00000 0.00000 -0.51041 Y7 4.76231 0.00000 0.00000 0.00000 0.00000 4.76231 Z7 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00003 X8 2.63292 0.00000 0.00000 -0.00002 -0.00002 2.63290 Y8 4.76248 0.00000 0.00000 0.00000 0.00000 4.76248 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000020 0.001800 YES RMS Displacement 0.000011 0.001200 YES Predicted change in Energy=-5.220274D-11 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-133|Freq|RB3LYP|6-311G(d,p)|B1H6N1|PTF11|30 -Jan-2014|0||# freq b3lyp/6-311g(d,p) geom=connectivity int=ultrafine| |Title Card Required||0,1|H,-0.636294,3.469291,-0.000036|H,-0.63621,2. 045467,-0.82204|H,-0.636222,2.045502,0.822028|H,1.703681,1.352732,0.00 0028|H,1.703601,3.103929,-1.011079|H,1.703585,3.103974,1.011058|N,-0.2 70094,2.520107,-0.000013|B,1.393279,2.520196,0.||Version=EM64W-G09RevD .01|State=1-A|HF=-83.24928|RMSD=8.113e-009|RMSF=8.058e-007|ZeroPoint=0 .0697326|Thermal=0.0735456|Dipole=-2.1708028,-0.0001165,-0.0000168|Dip oleDeriv=0.1639575,0.0450146,-0.000003,0.0338312,0.1688367,0.0000016,- 0.0000018,0.0000009,0.1975663,0.1639585,-0.0225097,-0.0389818,-0.01691 71,0.1903805,-0.0124435,-0.0292992,-0.0124449,0.1760173,0.1639594,-0.0 225061,0.038984,-0.0169183,0.1903797,0.0124443,0.0293005,0.0124417,0.1 760163,-0.2025763,-0.0075846,-0.000002,0.0848629,-0.4243802,0.0000094, -0.0000036,0.0000038,-0.1050185,-0.2025778,0.0037975,-0.006584,-0.0424 243,-0.1848561,0.1382838,0.0734803,0.1382838,-0.3445504,-0.202577,0.00 37985,0.0065887,-0.0424267,-0.1848722,-0.1382937,-0.0734734,-0.1382963 ,-0.3445398,-0.6709186,-0.0000325,-0.0000053,-0.0000307,-0.1746567,0.0 000012,-0.0000059,0.0000039,-0.1746587,0.7867743,0.0000223,0.0000034,0 .0000229,0.4191683,-0.0000032,0.0000032,0.0000071,0.4191674|Polar=26.7 62076,0.0000658,28.3528677,0.000024,0.0000589,28.3530805|PG=C01 [X(B1H 6N1)]|NImag=0||0.08906332,-0.12770557,0.39904861,0.00000243,-0.0000052 5,0.05877053,0.00328065,0.00725588,0.01373822,0.08904388,-0.01552135,- 0.01517544,-0.03171149,0.06384331,0.14386113,0.00058590,0.00179640,0.0 0209802,0.11057105,0.14736425,0.31398748,0.00328117,0.00725571,-0.0137 3813,0.00327955,0.00826796,-0.01315082,0.08904836,-0.01552341,-0.01517 607,0.03171266,0.00826901,0.01073427,-0.01675588,0.06384129,0.14384763 ,-0.00058507,-0.00179552,0.00209658,0.01315061,0.01675442,-0.02381246, -0.11057769,-0.14735238,0.31399553,-0.00645008,0.00001979,-0.00000005, 0.00188155,0.00023897,0.00065572,0.00187946,0.00023918,-0.00065662,0.0 4979476,-0.00113935,0.00164631,-0.00000004,0.00090558,-0.00041471,0.00 036385,0.00090575,-0.00041495,-0.00036393,-0.04707549,0.20255755,-0.00 000005,-0.00000008,0.00076872,0.00068785,0.00024136,-0.00023169,-0.000 68621,-0.00024170,-0.00023145,0.00000276,-0.00000641,0.03050094,0.0018 8099,-0.00068740,-0.00012115,0.00187986,0.00044904,0.00053556,-0.00645 011,-0.00001041,0.00001736,0.00424396,0.00225489,-0.00491339,0.0497899 8,-0.00104779,-0.00001566,-0.00001085,0.00014181,-0.00053970,0.0001695 8,0.00056917,0.00098805,-0.00038006,-0.00537965,-0.00832301,0.01602341 ,0.02353176,0.07351542,0.00044019,-0.00013339,-0.00063117,0.00112746,0 .00029184,-0.00010675,-0.00098648,-0.00038012,0.00142698,-0.00050394,0 .00115651,0.00159411,-0.04075975,-0.07450438,0.15955200,0.00188092,-0. 00068768,0.00012162,-0.00645021,-0.00001046,-0.00001746,0.00188106,0.0 0044892,-0.00053481,0.00424360,0.00225450,0.00491274,0.00424322,0.0031 2689,0.00440771,0.04978816,-0.00104779,-0.00001564,0.00001071,0.000569 07,0.00098818,0.00038010,0.00014299,-0.00053967,-0.00016954,-0.0053805 2,-0.00832428,-0.01602300,0.00312680,0.00655464,0.00743383,0.02353318, 0.07352271,-0.00044037,0.00013329,-0.00063077,0.00098626,0.00038012,0. 00142694,-0.00112762,-0.00029195,-0.00010696,0.00050434,-0.00115572,0. 00159537,-0.00440774,-0.00743424,-0.01328330,0.04075639,0.07450794,0.1 5954623,-0.08729079,0.11205817,-0.00000258,-0.08727274,-0.05602128,-0. 09702237,-0.08727799,-0.05601811,0.09702859,-0.01426480,0.00170312,-0. 00000065,-0.01426075,-0.00085246,0.00147520,-0.01426146,-0.00085259,-0 .00147533,0.36070206,0.13829609,-0.37205537,0.00000423,-0.06913904,-0. 14065022,-0.13363219,-0.06913791,-0.14063570,0.13362125,0.02532580,0.0 0024047,0.00000006,-0.01266342,0.00052482,0.00016537,-0.01266467,0.000 52496,-0.00016564,-0.00001694,0.70569255,-0.00000266,0.00000443,-0.063 48748,-0.11974513,-0.13363387,-0.29492138,0.11975211,0.13362234,-0.294 92836,-0.00000077,0.00000021,0.00062117,0.02193281,0.00016665,0.000335 05,-0.02193309,-0.00016631,0.00033436,-0.00000423,0.00000597,0.7056886 1,-0.00564617,0.00249109,-0.00000036,-0.00564253,-0.00124619,-0.002157 57,-0.00564150,-0.00124648,0.00215763,-0.04132844,0.04019100,-0.000003 05,-0.04132715,-0.02008973,0.03479961,-0.04132528,-0.02009115,-0.03479 593,-0.05607353,0.00000010,0.00000096,0.19698460,0.02368916,0.00174326 ,0.00000001,-0.01184563,0.00119649,0.00031389,-0.01184497,0.00119644,- 0.00031425,0.03201192,-0.18696736,0.00000637,-0.01600126,-0.07270457,0 .06597034,-0.01600067,-0.07271090,-0.06597380,0.00000009,-0.05364150,0 .00000058,-0.00000864,0.38188814,-0.00000036,0.00000012,0.00101558,-0. 02051632,0.00031337,0.00155984,0.02051485,-0.00031296,0.00156014,-0.00 000144,0.00000553,-0.03461716,0.02771631,0.06596988,-0.14888693,-0.027 71310,-0.06597374,-0.14888187,0.00000137,0.00000095,-0.05364197,-0.000 00130,-0.00000315,0.38189236||-0.00000070,-0.00000005,-0.00000018,-0.0 0000103,-0.00000012,0.00000037,-0.00000087,0.00000065,-0.00000087,-0.0 0000111,0.00000052,0.00000002,-0.00000008,-0.00000022,-0.00000027,-0.0 0000019,0.00000007,0.00000010,0.00000117,-0.00000068,0.00000066,0.0000 0281,-0.00000017,0.00000018|||@ TRUST EVERYONE, BUT CUT THE CARDS. Job cpu time: 0 days 0 hours 1 minutes 16.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 30 15:44:14 2014.