Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1464. 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 11-Dec-2014 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\ew212\3rdyearlab\ew_nh3bh3_freq.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine scf= conver=9 ---------------------------------------------------------------------- 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=2,6=9,38=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; ---------------- NH3BH3 frequency ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.24148 1.1153 0.35593 H -1.24148 -0.24941 -1.14384 H -1.24148 -0.86589 0.78792 H 1.0965 -0.90567 -0.28903 H 1.09651 0.70314 -0.63982 H 1.09651 0.20253 0.92885 B -0.93659 0. 0. N 0.73112 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 -1.241476 1.115303 0.355925 2 1 0 -1.241479 -0.249410 -1.143844 3 1 0 -1.241479 -0.865892 0.787918 4 1 0 1.096503 -0.905674 -0.289027 5 1 0 1.096509 0.703139 -0.639821 6 1 0 1.096510 0.202531 0.928846 7 5 0 -0.936589 0.000001 0.000000 8 7 0 0.731123 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027745 0.000000 3 H 2.027745 2.027746 0.000000 4 H 3.156970 2.574404 2.574403 0.000000 5 H 2.574405 2.574408 3.156974 1.646613 0.000000 6 H 2.574407 3.156974 2.574409 1.646613 1.646610 7 B 1.209767 1.209770 1.209770 2.244381 2.244384 8 N 2.293846 2.293849 2.293849 1.018472 1.018471 6 7 8 6 H 0.000000 7 B 2.244385 0.000000 8 N 1.018470 1.667712 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 0.426056 1.163869 1.172916 2 1 0 -1.152246 -0.106610 1.254120 3 1 0 0.739400 -0.836049 1.290800 4 1 0 -0.346289 -0.950360 -1.040672 5 1 0 -0.600736 0.673656 -1.136403 6 1 0 0.935356 0.081322 -1.106618 7 5 0 0.003322 0.055629 0.934930 8 7 0 -0.002593 -0.043424 -0.729827 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4939217 17.5068083 17.5068053 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 40.4427007722 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= 8.40D-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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -83.2246890862 A.U. after 12 cycles NFock= 12 Conv=0.37D-09 -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 1.12D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.36D-04 7.74D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.74D-07 3.31D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.46D-10 6.19D-06. 3 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.83D-13 1.05D-07. InvSVY: IOpt=1 It= 1 EMax= 2.22D-15 Solved reduced A of dimension 123 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 -- -14.41340 -6.67453 -0.94746 -0.54791 -0.54791 Alpha occ. eigenvalues -- -0.50382 -0.34683 -0.26700 -0.26700 Alpha virt. eigenvalues -- 0.02816 0.10584 0.10584 0.18577 0.22070 Alpha virt. eigenvalues -- 0.22070 0.24969 0.45499 0.45499 0.47858 Alpha virt. eigenvalues -- 0.65292 0.65292 0.66860 0.78884 0.80140 Alpha virt. eigenvalues -- 0.80140 0.88743 0.95665 0.95665 0.99967 Alpha virt. eigenvalues -- 1.18494 1.18494 1.44165 1.54916 1.54916 Alpha virt. eigenvalues -- 1.66103 1.76103 1.76103 2.00519 2.08660 Alpha virt. eigenvalues -- 2.18108 2.18108 2.27049 2.27050 2.29456 Alpha virt. eigenvalues -- 2.44336 2.44336 2.44821 2.69203 2.69203 Alpha virt. eigenvalues -- 2.72453 2.90678 2.90678 3.04080 3.16378 Alpha virt. eigenvalues -- 3.21912 3.21913 3.40201 3.40201 3.63699 Alpha virt. eigenvalues -- 4.11358 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766686 -0.020034 -0.020034 0.003405 -0.001442 -0.001442 2 H -0.020034 0.766688 -0.020034 -0.001442 -0.001442 0.003405 3 H -0.020034 -0.020034 0.766687 -0.001442 0.003405 -0.001442 4 H 0.003405 -0.001442 -0.001442 0.418943 -0.021357 -0.021357 5 H -0.001442 -0.001442 0.003405 -0.021357 0.418944 -0.021358 6 H -0.001442 0.003405 -0.001442 -0.021357 -0.021358 0.418944 7 B 0.417381 0.417381 0.417381 -0.017553 -0.017553 -0.017553 8 N -0.027571 -0.027570 -0.027570 0.338531 0.338531 0.338531 7 8 1 H 0.417381 -0.027571 2 H 0.417381 -0.027570 3 H 0.417381 -0.027570 4 H -0.017553 0.338531 5 H -0.017553 0.338531 6 H -0.017553 0.338531 7 B 3.582081 0.182972 8 N 0.182972 6.475574 Mulliken charges: 1 1 H -0.116950 2 H -0.116950 3 H -0.116950 4 H 0.302272 5 H 0.302272 6 H 0.302272 7 B 0.035464 8 N -0.591429 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315387 8 N 0.315387 APT charges: 1 1 H -0.235325 2 H -0.235332 3 H -0.235330 4 H 0.180652 5 H 0.180650 6 H 0.180649 7 B 0.527373 8 N -0.363336 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 B -0.178615 8 N 0.178615 Electronic spatial extent (au): = 117.9165 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0197 Y= -0.3305 Z= -5.5548 Tot= 5.5646 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5736 YY= -15.5754 ZZ= -16.1065 XY= -0.0001 XZ= -0.0019 YZ= -0.0317 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1783 YY= 0.1764 ZZ= -0.3547 XY= -0.0001 XZ= -0.0019 YZ= -0.0317 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.3359 YYY= -2.1528 ZZZ= -18.3736 XYY= -1.4461 XXY= 0.2313 XXZ= -8.1392 XZZ= -0.0125 YZZ= -0.1334 YYZ= -8.0236 XYZ= 0.0831 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2956 YYYY= -34.4575 ZZZZ= -106.4207 XXXY= -0.0530 XXXZ= -0.8272 YYYX= 0.1180 YYYZ= -1.8049 ZZZX= -0.1210 ZZZY= -2.1378 XXYY= -11.5078 XXZZ= -23.4247 YYZZ= -23.5597 XXYZ= -1.0658 YYXZ= 0.6491 ZZXY= -0.0828 N-N= 4.044270077225D+01 E-N=-2.729731362476D+02 KE= 8.236808648472D+01 Exact polarizability: 24.102 0.000 24.098 -0.004 -0.069 22.948 Approx polarizability: 31.233 -0.001 31.215 -0.017 -0.291 26.349 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 --- -2.9061 -1.2382 -0.0009 -0.0008 -0.0007 4.2215 Low frequencies --- 263.4023 632.9672 638.4289 Diagonal vibrational polarizability: 2.5457505 2.5543378 5.0148626 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 263.4022 632.9672 638.4289 Red. masses -- 1.0078 5.0020 1.0452 Frc consts -- 0.0412 1.1807 0.2510 IR Inten -- 0.0000 14.0101 3.5480 Atom AN X Y Z X Y Z X Y Z 1 1 0.34 -0.13 0.01 0.01 0.05 0.29 0.14 -0.01 -0.25 2 1 -0.06 0.36 -0.02 -0.03 0.01 0.29 0.11 0.05 0.45 3 1 -0.28 -0.23 0.01 0.02 -0.01 0.29 0.14 0.04 -0.21 4 1 0.42 -0.16 0.01 0.00 -0.02 -0.36 0.20 0.01 -0.33 5 1 -0.35 -0.28 0.02 0.00 -0.02 -0.36 0.20 0.04 -0.27 6 1 -0.07 0.44 -0.03 0.00 -0.02 -0.36 0.17 0.07 0.58 7 5 0.00 0.00 0.00 0.00 0.03 0.48 -0.03 -0.01 0.00 8 7 0.00 0.00 0.00 0.00 -0.02 -0.36 -0.05 -0.01 0.00 4 5 6 A A A Frequencies -- 638.4704 1069.1630 1069.1681 Red. masses -- 1.0452 1.3347 1.3347 Frc consts -- 0.2510 0.8989 0.8989 IR Inten -- 3.5470 40.5092 40.5089 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 0.09 -0.39 -0.14 0.05 -0.27 -0.08 0.03 0.57 2 1 -0.03 0.15 -0.04 -0.04 0.11 -0.37 -0.02 -0.13 -0.51 3 1 -0.01 0.14 0.40 -0.03 0.06 0.62 -0.13 -0.11 -0.04 4 1 -0.06 0.15 -0.50 0.10 -0.06 0.19 0.07 0.01 -0.41 5 1 -0.02 0.21 0.51 0.05 -0.07 -0.44 0.10 0.09 0.03 6 1 -0.04 0.21 -0.05 0.06 -0.08 0.26 0.05 0.10 0.36 7 5 0.01 -0.03 0.00 0.09 -0.10 0.01 0.10 0.09 -0.01 8 7 0.01 -0.05 0.00 -0.07 0.08 0.00 -0.08 -0.07 0.00 7 8 9 A A A Frequencies -- 1196.1846 1203.5278 1203.5624 Red. masses -- 1.1451 1.0608 1.0608 Frc consts -- 0.9654 0.9053 0.9053 IR Inten -- 108.9760 3.4687 3.4696 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 -0.13 0.55 0.11 -0.17 0.28 0.69 -0.24 -0.05 2 1 0.17 0.06 0.54 -0.18 0.52 -0.22 -0.02 -0.53 -0.18 3 1 -0.11 0.17 0.54 0.58 0.42 -0.11 0.09 0.25 0.25 4 1 0.00 0.00 -0.02 0.00 0.00 -0.02 -0.02 0.01 0.00 5 1 0.00 0.00 -0.02 -0.01 -0.01 0.01 0.00 0.00 -0.02 6 1 0.00 0.00 -0.02 0.00 -0.01 0.01 0.00 0.01 0.01 7 5 0.00 -0.01 -0.11 -0.04 -0.06 0.00 -0.06 0.04 0.00 8 7 0.00 0.00 -0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 10 11 12 A A A Frequencies -- 1328.8366 1676.0479 1676.0599 Red. masses -- 1.1792 1.0555 1.0555 Frc consts -- 1.2268 1.7470 1.7470 IR Inten -- 113.6075 27.5659 27.5650 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 -0.01 2 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.02 0.00 3 1 0.00 0.00 0.00 0.01 0.01 -0.01 0.01 0.00 0.01 4 1 -0.07 -0.17 0.54 0.63 -0.30 0.12 -0.31 -0.01 0.27 5 1 -0.13 0.20 0.52 0.40 0.45 0.15 0.43 0.18 -0.24 6 1 0.21 0.06 0.53 -0.13 -0.14 -0.28 -0.13 0.73 -0.08 7 5 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 8 7 0.00 -0.01 -0.11 -0.06 0.00 0.00 0.00 -0.06 0.00 13 14 15 A A A Frequencies -- 2471.9815 2532.0757 2532.0894 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6789 4.2218 4.2218 IR Inten -- 67.2015 231.2470 231.2385 Atom AN X Y Z X Y Z X Y Z 1 1 -0.20 -0.53 -0.12 0.06 0.20 0.04 0.28 0.71 0.16 2 1 0.55 0.08 -0.16 0.75 0.11 -0.22 0.20 0.01 -0.06 3 1 -0.35 0.42 -0.17 0.34 -0.43 0.18 -0.36 0.42 -0.18 4 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 5 1 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 6 1 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 7 5 0.00 0.00 0.04 -0.10 0.01 0.00 -0.01 -0.10 0.01 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 -- 3464.0888 3581.1152 3581.1390 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2611 8.2518 8.2519 IR Inten -- 2.5110 27.9537 27.9535 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 -0.20 -0.52 -0.15 0.27 0.72 0.24 -0.04 -0.05 -0.02 5 1 -0.34 0.42 -0.20 -0.22 0.24 -0.13 0.43 -0.53 0.29 6 1 0.54 0.07 -0.19 0.43 0.04 -0.17 0.62 0.09 -0.24 7 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.04 -0.04 -0.07 0.00 -0.07 0.04 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 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 -- 24.55633 103.08796 103.08798 X 0.00355 0.00000 0.99999 Y 0.05939 0.99823 -0.00021 Z 0.99823 -0.05939 -0.00354 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52715 0.84019 0.84019 Rotational constants (GHZ): 73.49392 17.50681 17.50681 Zero-point vibrational energy 183975.5 (Joules/Mol) 43.97121 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 378.98 910.70 918.56 918.62 1538.29 (Kelvin) 1538.29 1721.04 1731.61 1731.66 1911.90 2411.46 2411.47 3556.63 3643.09 3643.11 4984.04 5152.42 5152.45 Zero-point correction= 0.070073 (Hartree/Particle) Thermal correction to Energy= 0.073917 Thermal correction to Enthalpy= 0.074861 Thermal correction to Gibbs Free Energy= 0.046572 Sum of electronic and zero-point Energies= -83.154617 Sum of electronic and thermal Energies= -83.150772 Sum of electronic and thermal Enthalpies= -83.149828 Sum of electronic and thermal Free Energies= -83.178117 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.384 12.014 59.540 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.195 Vibrational 44.606 6.052 3.112 Vibration 1 0.670 1.740 1.639 Q Log10(Q) Ln(Q) Total Bot 0.378914D-21 -21.421460 -49.324734 Total V=0 0.645093D+11 10.809622 24.890075 Vib (Bot) 0.963076D-32 -32.016339 -73.720346 Vib (Bot) 1 0.736156D+00 -0.133030 -0.306314 Vib (V=0) 0.163962D+01 0.214743 0.494463 Vib (V=0) 1 0.138990D+01 0.142984 0.329233 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578277D+04 3.762136 8.662639 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000575 0.000000961 0.000000456 2 1 0.000000339 -0.000000045 0.000000109 3 1 -0.000000280 0.000000158 0.000000012 4 1 -0.000001795 -0.000000133 -0.000000077 5 1 -0.000001734 0.000000295 -0.000000732 6 1 -0.000001990 -0.000000090 0.000001156 7 5 0.000001777 -0.000000724 -0.000000645 8 7 0.000004258 -0.000000423 -0.000000280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004258 RMS 0.000001231 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 --- 0.00265 0.01755 0.01755 0.04251 0.05833 Eigenvalues --- 0.05833 0.08908 0.08908 0.12355 0.14022 Eigenvalues --- 0.14022 0.19816 0.30462 0.50868 0.50869 Eigenvalues --- 0.61219 0.94783 0.94785 Angle between quadratic step and forces= 46.22 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 -2.34605 0.00000 0.00000 0.00000 0.00001 -2.34604 Y1 2.10762 0.00000 0.00000 0.00000 0.00000 2.10762 Z1 0.67260 0.00000 0.00000 0.00000 0.00000 0.67260 X2 -2.34606 0.00000 0.00000 0.00001 0.00002 -2.34604 Y2 -0.47132 0.00000 0.00000 -0.00001 0.00000 -0.47132 Z2 -2.16155 0.00000 0.00000 0.00000 0.00000 -2.16155 X3 -2.34606 0.00000 0.00000 0.00001 0.00001 -2.34605 Y3 -1.63630 0.00000 0.00000 0.00001 0.00001 -1.63629 Z3 1.48895 0.00000 0.00000 0.00000 0.00000 1.48895 X4 2.07209 0.00000 0.00000 -0.00002 -0.00002 2.07207 Y4 -1.71148 0.00000 0.00000 -0.00001 -0.00001 -1.71148 Z4 -0.54618 0.00000 0.00000 -0.00001 -0.00001 -0.54619 X5 2.07210 0.00000 0.00000 -0.00002 -0.00002 2.07208 Y5 1.32874 0.00000 0.00000 0.00001 0.00001 1.32875 Z5 -1.20909 0.00000 0.00000 -0.00001 -0.00001 -1.20909 X6 2.07210 0.00000 0.00000 -0.00003 -0.00002 2.07208 Y6 0.38273 0.00000 0.00000 0.00000 0.00000 0.38272 Z6 1.75526 0.00000 0.00000 0.00001 0.00001 1.75528 X7 -1.76990 0.00000 0.00000 0.00001 0.00002 -1.76988 Y7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 1.38162 0.00000 0.00000 0.00001 0.00001 1.38163 Y8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000023 0.001800 YES RMS Displacement 0.000011 0.001200 YES Predicted change in Energy=-1.110359D-10 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-268|Freq|RB3LYP|6-31G(d,p)|B1H6N1|EW212|11- Dec-2014|0||# freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ul trafine scf=conver=9||NH3BH3 frequency||0,1|H,-1.241476,1.115303,0.355 925|H,-1.241479,-0.24941,-1.143844|H,-1.241479,-0.865892,0.787918|H,1. 096503,-0.905674,-0.289027|H,1.096509,0.703139,-0.639821|H,1.09651,0.2 02531,0.928846|B,-0.936589,0.000001,0.|N,0.731123,0.,0.||Version=EM64W -G09RevD.01|State=1-A|HF=-83.2246891|RMSD=3.683e-010|RMSF=1.231e-006|Z eroPoint=0.0700726|Thermal=0.073917|Dipole=2.1893019,-0.0000015,-0.000 0004|DipoleDeriv=-0.1963854,-0.0132375,-0.004225,0.0838568,-0.3773123, -0.0870637,0.02676,-0.0870634,-0.1322786,-0.1963938,0.0029592,0.013568 2,-0.0187538,-0.1181397,-0.0625676,-0.0860086,-0.0625703,-0.3914637,-0 .1963913,0.0102739,-0.0093485,-0.0651032,-0.2689403,0.1496344,0.059242 ,0.149637,-0.240659,0.1661547,0.0576472,0.0183985,0.0354865,0.1749116, -0.0092319,0.0113243,-0.0092302,0.200889,0.166149,-0.0447575,0.0407286 ,-0.0275516,0.1864025,0.0158638,0.0250702,0.0158633,0.1893994,0.166147 6,-0.0128927,-0.0591286,-0.0079356,0.2023882,-0.0066325,-0.0363963,-0. 0066327,0.1734115,0.783443,0.0000091,0.000005,0.0000027,0.3993307,-0.0 000027,0.0000064,-0.0000026,0.3993446,-0.6927238,-0.0000018,0.0000018, -0.0000018,-0.1986407,0.0000003,0.0000021,-0.0000011,-0.1986431|Polar= 22.9440053,0.0001159,24.1016304,0.0000415,-0.0000206,24.1017184|PG=C01 [X(B1H6N1)]|NImag=0||0.05021536,-0.04582085,0.19276808,-0.01461928,0. 05149896,0.04781987,0.00436144,0.00065753,0.00552487,0.05021197,-0.005 43825,-0.00199848,-0.01762333,0.01024592,0.03945472,-0.00117442,-0.002 20815,-0.00387328,0.04698797,0.03701433,0.20113054,0.00436166,0.003736 74,-0.00412274,0.00436127,0.00445594,-0.00333155,0.05021256,-0.0051127 1,-0.01199094,0.01185386,0.00170217,0.00518266,-0.00193778,0.03556850, 0.12865836,-0.00219255,-0.00356094,0.00611975,0.00529714,0.01347645,-0 .01105421,-0.03236719,-0.08851532,0.11192858,-0.00668302,-0.00125463,- 0.00040038,0.00192115,-0.00088771,-0.00072462,0.00192071,-0.00114371,0 .00007647,0.08768176,-0.00002554,0.00157755,0.00024192,-0.00062554,-0. 00006334,0.00025998,-0.00062748,-0.00006593,0.00009709,-0.12235261,0.3 7121688,-0.00000818,0.00024193,0.00089654,-0.00020328,0.00009329,-0.00 056911,-0.00019603,0.00026419,-0.00056616,-0.03904323,0.09958685,0.090 94457,0.00192137,0.00107183,-0.00040668,0.00192127,0.00050578,-0.00102 842,-0.00668307,0.00097410,-0.00088630,0.00306581,0.01146437,-0.010917 11,0.08768514,0.00048830,-0.00028950,-0.00022324,0.00048419,-0.0002842 3,-0.00039032,0.00001980,0.00127640,-0.00041581,-0.01496900,-0.0214765 0,0.02439090,0.09499644,0.24725894,-0.00043989,-0.00039080,-0.00034251 ,-0.00044464,-0.00022278,-0.00034753,-0.00001802,-0.00041583,0.0011977 7,-0.00515363,-0.01038947,0.00910479,-0.08644241,-0.17115562,0.2149089 2,0.00192221,0.00063719,0.00095309,-0.00668288,0.00028055,0.00128672,0 .00192080,-0.00018361,0.00113137,0.00306673,0.00302198,0.01554017,0.00 306565,0.00372251,0.01538770,0.08768238,0.00014392,-0.00059743,0.00004 259,0.00000576,0.00085725,0.00017390,0.00013625,-0.00059568,0.00021437 ,-0.01518704,-0.00460392,-0.03413318,0.01194758,0.00752232,0.02713140, 0.02736180,0.07476762,0.00064105,0.00020964,-0.00003505,0.00002628,0.0 0017389,0.00161689,0.00064303,0.00004728,-0.00003666,-0.00447062,0.000 64714,-0.00776830,-0.01038641,-0.00764864,-0.01989449,0.12549251,0.071 56531,0.38739711,-0.04194288,0.03948671,0.01259709,-0.04193723,-0.0088 2944,-0.04049240,-0.04193792,-0.03065132,0.02789183,-0.00488188,0.0025 6487,0.00081881,-0.00488308,-0.00199128,0.00181151,-0.00488410,-0.0005 7375,-0.00262980,0.19715016,0.03147363,-0.17984385,-0.04577496,-0.0070 3888,-0.04356960,-0.03290094,-0.02443037,-0.12285913,0.07867707,0.0221 7804,0.00185431,0.00035884,-0.01721908,0.00140751,-0.00061732,-0.00495 844,0.00078544,0.00025803,-0.00000585,0.39558910,0.01004145,-0.0457751 7,-0.05100390,-0.03227426,-0.03290025,-0.18727541,0.02223161,0.0786767 7,-0.10798838,0.00707777,0.00035932,0.00084397,0.01566804,-0.00061752, 0.00129092,-0.02274804,0.00025776,0.00191309,0.00000205,-0.00000081,0. 39558237,-0.01415615,0.00148549,0.00047402,-0.01415699,-0.00033280,-0. 00152328,-0.01415602,-0.00115343,0.00104923,-0.08609126,0.10657995,0.0 3400885,-0.08609309,-0.08275095,0.07529938,-0.08609079,-0.02383450,-0. 10931604,-0.05668307,0.00000094,0.00000138,0.35742737,0.02429149,0.000 37458,-0.00001580,-0.00543115,0.00042102,-0.00001103,-0.01885937,0.000 39427,0.00002709,0.13361666,-0.34843904,-0.09080282,-0.10374102,-0.235 41495,0.15606042,-0.02988197,-0.07813561,-0.06525266,0.00000006,-0.053 36377,-0.00000009,0.00000530,0.71416349,0.00775183,-0.00001547,0.00041 857,-0.02491409,-0.00001161,0.00037211,0.01716088,0.00002683,0.0003993 1,0.04263824,-0.09080283,-0.09288629,0.09439929,0.15606025,-0.20591787 ,-0.13704353,-0.06525216,-0.36319258,0.00000090,0.00000009,-0.05336266 ,0.00000647,-0.00000511,0.71416941||0.00000057,-0.00000096,-0.00000046 ,-0.00000034,0.00000004,-0.00000011,0.00000028,-0.00000016,-0.00000001 ,0.00000180,0.00000013,0.00000008,0.00000173,-0.00000029,0.00000073,0. 00000199,0.00000009,-0.00000116,-0.00000178,0.00000072,0.00000064,-0.0 0000426,0.00000042,0.00000028|||@ IF AT FIRST YOU DON'T SUCCEED, TRY LOOKING IN THE WASTEBASKET FOR THE DIRECTIONS. Job cpu time: 0 days 0 hours 0 minutes 33.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 11 18:35:23 2014.