Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4592. 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 23-May-2019 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\nw3817\Desktop\Y2inorg_comp_lab\NW_NH3BH3_freq.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; ---------------- NH3BH3 frequency ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0. 0. -0.93671 H -1.01381 0.58533 -1.24151 H 1.01381 0.58533 -1.24151 N 0. 0. 0.73112 H 0. 0.95059 1.09676 H -0.82323 -0.47529 1.09676 H 0. -1.17065 -1.24151 H 0.82323 -0.47529 1.09676 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 5 0 0.000000 0.000000 -0.936709 2 1 0 -1.013813 0.585325 -1.241511 3 1 0 1.013813 0.585325 -1.241511 4 7 0 0.000000 0.000000 0.731116 5 1 0 0.000000 0.950588 1.096755 6 1 0 -0.823234 -0.475294 1.096755 7 1 0 0.000000 -1.170650 -1.241511 8 1 0 0.823234 -0.475294 1.096755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.209680 0.000000 3 H 1.209680 2.027626 0.000000 4 N 1.667825 2.293835 2.293835 0.000000 5 H 2.244681 2.574630 2.574630 1.018484 0.000000 6 H 2.244681 2.574630 3.157078 1.018484 1.646467 7 H 1.209680 2.027625 2.027625 2.293835 3.157078 8 H 2.244681 3.157078 2.574630 1.018484 1.646467 6 7 8 6 H 0.000000 7 H 2.574630 0.000000 8 H 1.646468 2.574630 0.000000 Stoichiometry BH6N Framework group C3V[C3(BN),3SGV(H2)] Deg. of freedom 5 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.936709 2 1 0 -1.013813 0.585325 -1.241511 3 1 0 1.013813 0.585325 -1.241511 4 7 0 0.000000 0.000000 0.731116 5 1 0 0.000000 0.950588 1.096755 6 1 0 -0.823233 -0.475294 1.096755 7 1 0 0.000000 -1.170650 -1.241511 8 1 0 0.823233 -0.475294 1.096755 --------------------------------------------------------------------- Rotational constants (GHZ): 73.5043016 17.5045567 17.5045567 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 20 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 40.4418548381 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+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= 1.10D-02 NBF= 40 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 40 20 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. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=2594141. 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) = -83.2246890866 A.U. after 11 cycles NFock= 11 Conv=0.39D-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 symmetry-blocked form, NReq=2563751. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 3.06D-15 6.67D-09 XBig12= 1.38D+01 1.88D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 3.06D-15 6.67D-09 XBig12= 2.34D-01 1.56D-01. 15 vectors produced by pass 2 Test12= 3.06D-15 6.67D-09 XBig12= 1.49D-03 1.59D-02. 15 vectors produced by pass 3 Test12= 3.06D-15 6.67D-09 XBig12= 6.33D-06 6.94D-04. 15 vectors produced by pass 4 Test12= 3.06D-15 6.67D-09 XBig12= 1.05D-08 3.72D-05. 9 vectors produced by pass 5 Test12= 3.06D-15 6.67D-09 XBig12= 7.25D-12 7.37D-07. 3 vectors produced by pass 6 Test12= 3.06D-15 6.67D-09 XBig12= 3.54D-15 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 87 with 15 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 (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.41339 -6.67452 -0.94745 -0.54786 -0.54786 Alpha occ. eigenvalues -- -0.50384 -0.34684 -0.26701 -0.26701 Alpha virt. eigenvalues -- 0.02815 0.10584 0.10584 0.18575 0.22072 Alpha virt. eigenvalues -- 0.22072 0.24971 0.45496 0.45496 0.47860 Alpha virt. eigenvalues -- 0.65292 0.65292 0.66865 0.78890 0.80140 Alpha virt. eigenvalues -- 0.80140 0.88738 0.95669 0.95669 0.99971 Alpha virt. eigenvalues -- 1.18498 1.18498 1.44163 1.54906 1.54906 Alpha virt. eigenvalues -- 1.66098 1.76111 1.76111 2.00530 2.08659 Alpha virt. eigenvalues -- 2.18120 2.18120 2.27040 2.27040 2.29449 Alpha virt. eigenvalues -- 2.44334 2.44334 2.44823 2.69211 2.69211 Alpha virt. eigenvalues -- 2.72492 2.90669 2.90669 3.04097 3.16367 Alpha virt. eigenvalues -- 3.21928 3.21928 3.40211 3.40211 3.63689 Alpha virt. eigenvalues -- 4.11352 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.581991 0.417391 0.417391 0.182915 -0.017544 -0.017544 2 H 0.417391 0.766660 -0.020038 -0.027563 -0.001441 -0.001441 3 H 0.417391 -0.020038 0.766660 -0.027563 -0.001441 0.003404 4 N 0.182915 -0.027563 -0.027563 6.475687 0.338516 0.338516 5 H -0.017544 -0.001441 -0.001441 0.338516 0.419001 -0.021367 6 H -0.017544 -0.001441 0.003404 0.338516 -0.021367 0.419001 7 H 0.417391 -0.020038 -0.020038 -0.027563 0.003404 -0.001441 8 H -0.017544 0.003404 -0.001441 0.338516 -0.021367 -0.021367 7 8 1 B 0.417391 -0.017544 2 H -0.020038 0.003404 3 H -0.020038 -0.001441 4 N -0.027563 0.338516 5 H 0.003404 -0.021367 6 H -0.001441 -0.021367 7 H 0.766660 -0.001441 8 H -0.001441 0.419001 Mulliken charges: 1 1 B 0.035551 2 H -0.116935 3 H -0.116935 4 N -0.591463 5 H 0.302239 6 H 0.302239 7 H -0.116935 8 H 0.302239 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B -0.315254 4 N 0.315254 APT charges: 1 1 B 0.527360 2 H -0.235305 3 H -0.235305 4 N -0.363150 5 H 0.180567 6 H 0.180567 7 H -0.235303 8 H 0.180567 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 B -0.178553 4 N 0.178551 Electronic spatial extent (au): = 117.9217 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5649 Tot= 5.5649 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5738 YY= -15.5738 ZZ= -16.1055 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1773 YY= 0.1773 ZZ= -0.3545 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.5908 ZZZ= 18.3885 XYY= 0.0000 XXY= -1.5908 XXZ= 8.1054 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1054 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2820 YYYY= -34.2820 ZZZZ= -106.6793 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.7836 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4273 XXZZ= -23.5144 YYZZ= -23.5144 XXYZ= -0.7836 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.044185483815D+01 E-N=-2.729716949331D+02 KE= 8.236822688768D+01 Symmetry A' KE= 7.822533534572D+01 Symmetry A" KE= 4.142891541960D+00 Exact polarizability: 24.100 0.000 24.100 0.000 0.000 22.947 Approx polarizability: 31.230 0.000 31.230 0.000 0.000 26.335 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -17.3934 -0.1486 -0.0321 0.0130 1.7204 1.9804 Low frequencies --- 262.8004 632.6676 638.3365 Diagonal vibrational polarizability: 2.5460464 2.5460369 5.0225415 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 A2 A1 E Frequencies -- 262.8002 632.6676 638.3364 Red. masses -- 1.0078 5.0025 1.0452 Frc consts -- 0.0410 1.1797 0.2509 IR Inten -- 0.0000 14.0257 3.5594 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.00 0.00 0.48 0.03 -0.01 0.00 2 1 -0.18 -0.32 0.00 0.03 -0.02 0.29 -0.11 0.01 0.44 3 1 -0.18 0.32 0.00 -0.03 -0.02 0.29 -0.12 0.05 -0.34 4 7 0.00 0.00 0.00 0.00 0.00 -0.36 0.05 -0.01 0.00 5 1 0.45 0.00 0.00 0.00 0.00 -0.36 -0.21 0.04 -0.13 6 1 -0.22 0.39 0.00 0.00 0.00 -0.36 -0.18 0.06 -0.43 7 1 0.36 0.00 0.00 0.00 0.03 0.29 -0.15 0.02 -0.10 8 1 -0.22 -0.39 0.00 0.00 0.00 -0.36 -0.18 0.03 0.56 4 5 6 E E E Frequencies -- 638.3381 1069.0241 1069.0254 Red. masses -- 1.0452 1.3347 1.3347 Frc consts -- 0.2509 0.8987 0.8987 IR Inten -- 3.5604 40.5248 40.5233 Atom AN X Y Z X Y Z X Y Z 1 5 0.01 0.03 0.00 0.13 -0.03 0.00 0.03 0.13 0.00 2 1 -0.05 -0.14 -0.13 -0.06 -0.02 0.60 -0.07 -0.15 -0.18 3 1 -0.01 -0.13 -0.31 -0.08 0.09 -0.46 0.04 -0.12 -0.43 4 7 0.01 0.05 0.00 -0.10 0.02 0.00 -0.02 -0.10 0.00 5 1 -0.05 -0.17 0.57 0.12 -0.02 0.10 0.03 0.07 -0.43 6 1 -0.03 -0.19 -0.40 0.09 -0.05 0.32 -0.01 0.10 0.31 7 1 -0.03 -0.10 0.45 -0.16 0.01 -0.15 -0.04 -0.04 0.61 8 1 -0.06 -0.20 -0.17 0.08 0.00 -0.43 0.04 0.12 0.13 7 8 9 A1 E E Frequencies -- 1196.0455 1203.4808 1203.4816 Red. masses -- 1.1450 1.0607 1.0607 Frc consts -- 0.9651 0.9052 0.9052 IR Inten -- 108.9631 3.4626 3.4629 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 -0.11 -0.07 0.02 0.00 -0.02 -0.07 0.00 2 1 -0.15 0.09 0.55 0.00 0.25 0.27 0.39 0.60 -0.08 3 1 0.15 0.09 0.55 0.17 -0.50 -0.20 -0.35 0.43 -0.19 4 7 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 5 1 0.00 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 -0.02 6 1 0.00 0.00 -0.02 -0.01 0.01 0.02 0.01 -0.01 0.01 7 1 0.00 -0.17 0.55 0.73 0.03 -0.07 0.17 -0.13 0.27 8 1 0.00 0.00 -0.02 0.00 0.00 -0.02 -0.01 -0.01 0.01 10 11 12 A1 E E Frequencies -- 1329.2735 1676.1044 1676.1045 Red. masses -- 1.1792 1.0555 1.0555 Frc consts -- 1.2276 1.7471 1.7471 IR Inten -- 113.4853 27.5515 27.5511 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 2 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 0.00 3 1 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.01 4 7 0.00 0.00 0.11 -0.06 0.01 0.00 -0.01 -0.06 0.00 5 1 0.00 0.21 -0.53 0.74 0.02 -0.04 0.10 -0.15 0.28 6 1 -0.18 -0.11 -0.53 0.13 -0.45 -0.23 -0.38 0.47 -0.17 7 1 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 -0.01 8 1 0.18 -0.11 -0.53 0.02 0.32 0.26 0.40 0.57 -0.11 13 14 15 A1 E E Frequencies -- 2472.5272 2532.6999 2532.7019 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6805 4.2239 4.2239 IR Inten -- 67.1768 231.1832 231.1750 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 -0.04 0.10 -0.02 0.00 0.02 0.10 0.00 2 1 0.48 -0.28 0.15 -0.64 0.38 -0.20 0.21 -0.11 0.07 3 1 -0.48 -0.28 0.15 -0.50 -0.30 0.16 -0.46 -0.25 0.14 4 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 -0.01 0.00 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 0.01 0.00 7 1 0.00 0.56 0.15 0.01 0.17 0.05 0.00 -0.76 -0.21 8 1 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 16 17 18 A1 E E Frequencies -- 3464.0533 3580.9429 3580.9429 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2611 8.2509 8.2509 IR Inten -- 2.5032 27.8911 27.8915 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 4 7 0.00 0.00 -0.04 0.00 0.08 0.00 0.08 0.00 0.00 5 1 0.00 0.55 0.18 0.00 -0.76 -0.28 0.02 0.00 0.00 6 1 -0.47 -0.27 0.18 -0.33 -0.18 0.14 -0.57 -0.34 0.25 7 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 8 1 0.47 -0.27 0.18 0.34 -0.18 0.14 -0.57 0.34 -0.24 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 5 and mass 11.00931 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 7 and mass 14.00307 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 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.55287 103.10122 103.10122 X 0.00000 0.91381 -0.40614 Y 0.00000 0.40614 0.91381 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 3.52765 0.84009 0.84009 Rotational constants (GHZ): 73.50430 17.50456 17.50456 Zero-point vibrational energy 183977.0 (Joules/Mol) 43.97155 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 378.11 910.27 918.42 918.42 1538.09 (Kelvin) 1538.09 1720.84 1731.54 1731.54 1912.53 2411.54 2411.54 3557.41 3643.99 3643.99 4983.99 5152.17 5152.17 Zero-point correction= 0.070073 (Hartree/Particle) Thermal correction to Energy= 0.073919 Thermal correction to Enthalpy= 0.074863 Thermal correction to Gibbs Free Energy= 0.047608 Sum of electronic and zero-point Energies= -83.154616 Sum of electronic and thermal Energies= -83.150770 Sum of electronic and thermal Enthalpies= -83.149826 Sum of electronic and thermal Free Energies= -83.177081 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.385 12.016 57.362 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 18.012 Vibrational 44.607 6.055 3.117 Vibration 1 0.670 1.741 1.643 Q Log10(Q) Ln(Q) Total Bot 0.126398D-21 -21.898259 -50.422604 Total V=0 0.215316D+11 10.333076 23.792787 Vib (Bot) 0.963735D-32 -32.016042 -73.719661 Vib (Bot) 1 0.738063D+00 -0.131907 -0.303726 Vib (V=0) 0.164170D+01 0.215293 0.495730 Vib (V=0) 1 0.139148D+01 0.143477 0.330368 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.192770D+04 3.285040 7.564084 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000000000 0.000000000 0.000060230 2 1 -0.000030381 0.000017540 -0.000010443 3 1 0.000030381 0.000017540 -0.000010443 4 7 0.000000000 0.000000000 0.000061607 5 1 0.000000000 0.000010669 -0.000030169 6 1 -0.000009240 -0.000005335 -0.000030169 7 1 0.000000000 -0.000035081 -0.000010443 8 1 0.000009240 -0.000005335 -0.000030169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061607 RMS 0.000024592 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 --- 0.00263 0.01754 0.01754 0.04250 0.05833 Eigenvalues --- 0.05833 0.08907 0.08907 0.12353 0.14022 Eigenvalues --- 0.14022 0.19817 0.30462 0.50890 0.50890 Eigenvalues --- 0.61234 0.94767 0.94767 Angle between quadratic step and forces= 45.65 degrees. ClnCor: largest displacement from symmetrization is 1.86D-09 for atom 7. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.22D-16 for atom 1. TrRot= 0.000000 0.000000 0.000064 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 -1.77012 0.00006 0.00000 0.00031 0.00037 -1.76975 X2 -1.91583 -0.00003 0.00000 -0.00011 -0.00011 -1.91594 Y2 1.10610 0.00002 0.00000 0.00007 0.00007 1.10617 Z2 -2.34612 -0.00001 0.00000 0.00013 0.00020 -2.34592 X3 1.91583 0.00003 0.00000 0.00011 0.00011 1.91594 Y3 1.10610 0.00002 0.00000 0.00007 0.00007 1.10617 Z3 -2.34612 -0.00001 0.00000 0.00013 0.00020 -2.34592 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z4 1.38161 0.00006 0.00000 0.00008 0.00015 1.38175 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 1.79635 0.00001 0.00000 0.00017 0.00017 1.79652 Z5 2.07257 -0.00003 0.00000 -0.00043 -0.00037 2.07220 X6 -1.55569 -0.00001 0.00000 -0.00015 -0.00015 -1.55583 Y6 -0.89818 -0.00001 0.00000 -0.00008 -0.00008 -0.89826 Z6 2.07257 -0.00003 0.00000 -0.00043 -0.00037 2.07220 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 -2.21221 -0.00004 0.00000 -0.00013 -0.00013 -2.21234 Z7 -2.34612 -0.00001 0.00000 0.00013 0.00020 -2.34592 X8 1.55569 0.00001 0.00000 0.00015 0.00015 1.55583 Y8 -0.89818 -0.00001 0.00000 -0.00008 -0.00008 -0.89826 Z8 2.07257 -0.00003 0.00000 -0.00043 -0.00037 2.07220 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.000370 0.001800 YES RMS Displacement 0.000184 0.001200 YES Predicted change in Energy=-3.866199D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-007|Freq|RB3LYP|6-31G(d,p)|B1H6N1|NW381 7|23-May-2019|0||# freq b3lyp/6-31g(d,p) geom=connectivity integral=gr id=ultrafine||NH3BH3 frequency||0,1|B,0.,0.,-0.936709|H,-1.0138129097, 0.5853251563,-1.241511|H,1.0138129097,0.5853251563,-1.241511|N,0.,0.,0 .731116|H,0.,0.950588,1.096755|H,-0.8232333565,-0.475294,1.096755|H,0. ,-1.1706503127,-1.241511|H,0.8232333565,-0.475294,1.096755||Version=EM 64W-G09RevD.01|State=1-A1|HF=-83.2246891|RMSD=3.917e-009|RMSF=2.459e-0 05|ZeroPoint=0.0700731|Thermal=0.0739186|Dipole=0.,0.,2.1893865|Dipole Deriv=0.399251,0.,0.,0.,0.3992403,-0.0000014,0.,-0.0000009,0.7835884,- 0.3299011,0.1301498,-0.0762134,0.1301526,-0.1796078,0.0440034,0.012026 3,-0.0069408,-0.1964057,-0.3299011,-0.1301498,0.0762134,-0.1301526,-0. 1796078,0.0440034,-0.0120263,-0.0069408,-0.1964057,-0.1985494,0.,0.,0. ,-0.1985525,-0.0000019,0.,0.0000022,-0.6923493,0.2038413,0.,0.,0.,0.17 18673,-0.0372832,0.,-0.0605989,0.1659934,0.1798609,-0.0138454,0.032289 ,-0.0138451,0.1958475,0.0186422,0.0524773,0.0302995,0.1659935,-0.10446 48,0.000001,-0.0000007,0.0000024,-0.4050379,-0.0880051,-0.0000011,0.01 38829,-0.196407,0.1798609,0.0138454,-0.032289,0.0138451,0.1958475,0.01 86422,-0.0524773,0.0302995,0.1659935|Polar=24.1003029,0.,24.1000473,0. ,0.0000727,22.9467939|PG=C03V [C3(B1N1),3SGV(H2)]|NImag=0||0.39572041, 0.,0.39572147,0.,-0.00000025,0.19701917,-0.15501200,0.06848879,-0.0359 0856,0.16482303,0.06848868,-0.07592848,0.02073162,-0.07704622,0.075857 74,-0.02862690,0.01652777,-0.04192988,0.04166476,-0.02405508,0.0502047 4,-0.15501200,-0.06848879,0.03590856,-0.01289638,-0.00770946,0.0045294 9,0.16482303,-0.06848868,-0.07592848,0.02073162,0.00770946,0.00702483, -0.00323320,0.07704622,0.07585774,0.02862690,0.01652777,-0.04192988,-0 .00452949,-0.00323320,0.00436188,-0.04166476,-0.02405508,0.05020474,-0 .05335721,0.,0.,0.00038318,0.00002290,-0.02208173,0.00038318,-0.000022 89,0.02208173,0.71397963,0.,-0.05335716,0.00000007,0.00002287,0.000409 52,0.01274882,-0.00002287,0.00040952,0.01274882,0.,0.71397962,0.,0.000 00004,-0.05662501,-0.00134838,0.00077855,-0.01415527,0.00134838,0.0007 7855,-0.01415527,0.,-0.00000010,0.35760950,0.00072660,0.,0.,-0.0006240 6,0.00008606,-0.00000369,-0.00062406,-0.00008606,0.00000369,-0.0638912 3,0.,0.,0.05916148,0.,0.00197153,-0.00268983,-0.00008135,-0.00000770,0 .00065619,0.00008135,-0.00000770,0.00065619,0.,-0.37731646,-0.11191955 ,0.,0.40292333,0.,-0.02327295,-0.00486834,-0.00042065,0.00106611,0.001 92010,0.00042065,0.00106611,0.00192010,0.,-0.14031889,-0.08617281,0.,0 .12848310,0.08774200,0.00166029,0.00053908,0.00232941,-0.00016383,0.00 018435,-0.00057012,0.00144559,0.00036178,-0.00002346,-0.29896013,-0.13 571707,0.09692526,0.00221613,0.00282023,-0.00035601,0.31698287,0.00053 908,0.00103782,0.00134490,0.00035177,-0.00046792,-0.00032490,0.0003617 7,0.00102786,-0.00001354,-0.13571712,-0.14224751,0.05595980,-0.0319617 5,-0.01460874,0.01582976,0.14885325,0.14510194,0.02015499,0.01163649,- 0.00486827,-0.00113359,-0.00016874,0.00192009,-0.00114058,-0.00065852, -0.00668342,0.12151973,0.07015946,-0.08617283,-0.01388698,-0.00760657, 0.00307120,-0.11126963,-0.06424155,0.08774200,-0.03638637,-0.00000007, 0.00000008,0.00204451,0.01633555,0.00506476,0.00204452,-0.01633549,-0. 00506476,0.00042272,-0.00000002,-0.00000003,0.00081898,0.,0.,-0.000159 75,0.00018201,-0.00071295,0.03137508,-0.00000013,-0.19455431,-0.041463 27,0.00091657,-0.00791597,-0.00230606,-0.00091645,-0.00791589,-0.00230 605,-0.00000001,0.00036993,-0.00155707,0.,0.00165446,0.00131703,0.0003 4942,-0.00047200,-0.00089735,0.00000001,0.20930569,0.,-0.03305545,-0.0 4192977,0.00053530,0.00553925,0.00436181,-0.00053528,0.00553924,0.0043 6175,0.00000003,-0.02549770,-0.01415536,0.,0.00002709,-0.00668342,-0.0 0056644,-0.00033129,0.00192010,-0.00000007,0.04811028,0.05020474,0.001 66029,-0.00053908,-0.00232941,0.00144559,-0.00036178,0.00002346,-0.000 16383,-0.00018435,0.00057012,-0.29896013,0.13571707,-0.09692526,0.0022 1613,-0.00282023,0.00035601,-0.02302117,0.01739099,-0.01353097,-0.0001 5975,-0.00034942,0.00056643,0.31698287,-0.00053908,0.00103782,0.001344 90,-0.00036177,0.00102786,-0.00001354,-0.00035177,-0.00046792,-0.00032 490,0.13571712,-0.14224751,0.05595980,0.03196175,-0.01460874,0.0158297 6,-0.01739099,0.01062856,-0.00822320,-0.00018199,-0.00047200,-0.000331 28,-0.14885325,0.14510194,-0.02015499,0.01163649,-0.00486827,0.0011405 8,-0.00065852,-0.00668342,0.00113359,-0.00016874,0.00192009,-0.1215197 3,0.07015946,-0.08617283,0.01388698,-0.00760657,0.00307120,0.01353097, -0.00822319,0.00307120,0.00071293,-0.00089735,0.00192009,0.11126963,-0 .06424155,0.08774200||0.,0.,-0.00006023,0.00003038,-0.00001754,0.00001 044,-0.00003038,-0.00001754,0.00001044,0.,0.,-0.00006161,0.,-0.0000106 7,0.00003017,0.00000924,0.00000533,0.00003017,0.,0.00003508,0.00001044 ,-0.00000924,0.00000533,0.00003017|||@ DISAPPOINTMENT IS THE NURSE OF WISDOM. SIR BOYLE ROCHE Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 23 14:05:13 2019.