Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3300. 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 22-May-2019 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\sbs17\Documents\Yr 2\inorganic chem comp lab\3rdyearla b\sbs17_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; ----------- BH3NH3 freq ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. 0.73112 B 0. 0. -0.93671 H 0. 0.95059 1.09676 H -0.82323 -0.47529 1.09676 H 0.82323 -0.47529 1.09676 H 0. -1.17065 -1.24151 H -1.01381 0.58533 -1.24151 H 1.01381 0.58533 -1.24151 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 7 0 0.000000 0.000000 0.731116 2 5 0 0.000000 0.000000 -0.936708 3 1 0 0.000000 0.950588 1.096755 4 1 0 -0.823234 -0.475294 1.096755 5 1 0 0.823234 -0.475294 1.096755 6 1 0 0.000000 -1.170651 -1.241511 7 1 0 -1.013813 0.585325 -1.241511 8 1 0 1.013813 0.585325 -1.241511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 B 1.667824 0.000000 3 H 1.018484 2.244680 0.000000 4 H 1.018484 2.244680 1.646467 0.000000 5 H 1.018484 2.244680 1.646467 1.646468 0.000000 6 H 2.293835 1.209681 3.157078 2.574631 2.574631 7 H 2.293835 1.209681 2.574630 2.574630 3.157078 8 H 2.293835 1.209681 2.574630 3.157078 2.574630 6 7 8 6 H 0.000000 7 H 2.027626 0.000000 8 H 2.027626 2.027626 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 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 7 0 0.000000 0.000000 0.731116 2 5 0 0.000000 0.000000 -0.936708 3 1 0 0.950588 0.000000 1.096755 4 1 0 -0.475294 0.823233 1.096755 5 1 0 -0.475294 -0.823233 1.096755 6 1 0 -1.170651 0.000000 -1.241511 7 1 0 0.585325 1.013813 -1.241511 8 1 0 0.585325 -1.013813 -1.241511 --------------------------------------------------------------------- Rotational constants (GHZ): 73.5042504 17.5045676 17.5045676 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 40.4418563291 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= 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (E) (E) (A) (E) (E) Virtual (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in canonical form, NReq=2589679. 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) = -83.2246890678 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=2559269. 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= 2.30D-01 1.63D-01. 15 vectors produced by pass 2 Test12= 3.06D-15 6.67D-09 XBig12= 1.43D-03 1.52D-02. 15 vectors produced by pass 3 Test12= 3.06D-15 6.67D-09 XBig12= 6.99D-06 7.32D-04. 15 vectors produced by pass 4 Test12= 3.06D-15 6.67D-09 XBig12= 9.68D-09 3.39D-05. 9 vectors produced by pass 5 Test12= 3.06D-15 6.67D-09 XBig12= 4.73D-12 6.90D-07. 1 vectors produced by pass 6 Test12= 3.06D-15 6.67D-09 XBig12= 2.43D-15 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 85 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 (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) The electronic state is 1-A. 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 -- 2.18119 2.18119 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 N 6.475686 0.182916 0.338516 0.338516 0.338516 -0.027563 2 B 0.182916 3.581991 -0.017544 -0.017544 -0.017544 0.417391 3 H 0.338516 -0.017544 0.419001 -0.021367 -0.021367 0.003404 4 H 0.338516 -0.017544 -0.021367 0.419001 -0.021367 -0.001441 5 H 0.338516 -0.017544 -0.021367 -0.021367 0.419001 -0.001441 6 H -0.027563 0.417391 0.003404 -0.001441 -0.001441 0.766661 7 H -0.027563 0.417391 -0.001441 -0.001441 0.003404 -0.020038 8 H -0.027563 0.417391 -0.001441 0.003404 -0.001441 -0.020038 7 8 1 N -0.027563 -0.027563 2 B 0.417391 0.417391 3 H -0.001441 -0.001441 4 H -0.001441 0.003404 5 H 0.003404 -0.001441 6 H -0.020038 -0.020038 7 H 0.766661 -0.020038 8 H -0.020038 0.766661 Mulliken charges: 1 1 N -0.591463 2 B 0.035551 3 H 0.302239 4 H 0.302239 5 H 0.302239 6 H -0.116935 7 H -0.116935 8 H -0.116935 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.315254 2 B -0.315254 APT charges: 1 1 N -0.363150 2 B 0.527360 3 H 0.180568 4 H 0.180567 5 H 0.180567 6 H -0.235302 7 H -0.235303 8 H -0.235303 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.178553 2 B -0.178549 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= 1.5908 YYY= 0.0000 ZZZ= 18.3885 XYY= -1.5908 XXY= 0.0000 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= 0.7836 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4273 XXZZ= -23.5145 YYZZ= -23.5145 XXYZ= 0.0000 YYXZ= -0.7836 ZZXY= 0.0000 N-N= 4.044185632911D+01 E-N=-2.729716953273D+02 KE= 8.236822512959D+01 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 --- -18.2644 -1.2898 -1.2832 -0.0010 0.0422 0.3088 Low frequencies --- 262.7539 632.6679 638.3139 Diagonal vibrational polarizability: 2.5460472 2.5460438 5.0226512 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 E Frequencies -- 262.7536 632.6679 638.3139 Red. masses -- 1.0078 5.0024 1.0452 Frc consts -- 0.0410 1.1797 0.2509 IR Inten -- 0.0000 14.0251 3.5596 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.36 0.00 -0.05 0.00 2 5 0.00 0.00 0.00 0.00 0.00 -0.48 0.00 -0.03 0.00 3 1 0.00 -0.45 0.00 0.00 0.00 0.36 0.00 0.21 0.00 4 1 0.39 0.22 0.00 0.00 0.00 0.36 0.02 0.18 -0.51 5 1 -0.39 0.22 0.00 0.00 0.00 0.36 -0.02 0.18 0.51 6 1 0.00 -0.36 0.00 -0.03 0.00 -0.29 0.00 0.15 0.00 7 1 -0.32 0.18 0.00 0.02 0.03 -0.29 -0.02 0.12 0.40 8 1 0.32 0.18 0.00 0.02 -0.03 -0.29 0.02 0.12 -0.40 4 5 6 E E E Frequencies -- 638.3142 1069.0117 1069.0119 Red. masses -- 1.0452 1.3347 1.3347 Frc consts -- 0.2509 0.8987 0.8987 IR Inten -- 3.5603 40.5199 40.5192 Atom AN X Y Z X Y Z X Y Z 1 7 0.05 0.00 0.00 0.00 0.11 0.00 0.11 0.00 0.00 2 5 0.03 0.00 0.00 0.00 -0.14 0.00 -0.14 0.00 0.00 3 1 -0.17 0.00 0.59 0.00 -0.13 0.00 -0.07 0.00 0.45 4 1 -0.20 -0.02 -0.29 -0.03 -0.08 0.39 -0.11 -0.03 -0.22 5 1 -0.20 0.02 -0.29 0.03 -0.08 -0.39 -0.11 0.03 -0.22 6 1 -0.11 0.00 0.46 0.00 0.17 0.00 0.04 0.00 -0.63 7 1 -0.14 0.02 -0.23 -0.06 0.07 0.54 0.14 -0.06 0.31 8 1 -0.14 -0.02 -0.23 0.06 0.07 -0.55 0.14 0.06 0.31 7 8 9 A E E Frequencies -- 1196.0308 1203.4518 1203.4518 Red. masses -- 1.1450 1.0608 1.0608 Frc consts -- 0.9651 0.9052 0.9052 IR Inten -- 108.9756 3.4647 3.4649 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.02 0.00 -0.01 0.00 0.01 0.00 0.00 2 5 0.00 0.00 0.11 0.00 -0.07 0.00 0.07 0.00 0.00 3 1 0.00 0.00 0.02 0.00 -0.02 0.00 0.00 0.00 0.02 4 1 0.00 0.00 0.02 -0.01 0.00 -0.02 0.01 0.01 -0.01 5 1 0.00 0.00 0.02 0.01 0.00 0.02 0.01 -0.01 -0.01 6 1 0.17 0.00 -0.55 0.00 0.75 0.00 0.13 0.00 -0.28 7 1 -0.09 -0.15 -0.55 -0.38 0.09 -0.24 -0.53 0.38 0.14 8 1 -0.09 0.15 -0.55 0.38 0.09 0.24 -0.53 -0.38 0.14 10 11 12 A E E Frequencies -- 1329.2713 1676.1036 1676.1036 Red. masses -- 1.1792 1.0555 1.0555 Frc consts -- 1.2276 1.7471 1.7471 IR Inten -- 113.4754 27.5515 27.5520 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.11 -0.06 0.00 0.00 0.00 -0.06 0.00 2 5 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 3 1 0.21 0.00 -0.53 -0.15 0.00 0.29 0.00 0.75 0.00 4 1 -0.11 0.18 -0.53 0.52 0.39 -0.14 0.39 0.08 0.25 5 1 -0.11 -0.18 -0.53 0.52 -0.39 -0.14 -0.39 0.08 -0.25 6 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 0.00 7 1 0.00 0.00 0.00 0.01 -0.01 0.01 -0.01 0.00 0.01 8 1 0.00 0.00 0.00 0.01 0.01 0.01 0.01 0.00 -0.01 13 14 15 A E E Frequencies -- 2472.4803 2532.6662 2532.6666 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6803 4.2238 4.2238 IR Inten -- 67.1766 231.1808 231.1749 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 5 0.00 0.00 -0.04 0.00 0.10 0.00 0.10 0.00 0.00 3 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 4 1 0.00 0.00 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 5 1 0.00 0.00 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 6 1 0.56 0.00 0.15 0.00 0.01 0.00 -0.78 0.00 -0.21 7 1 -0.28 -0.48 0.15 -0.35 -0.58 0.19 -0.18 -0.35 0.11 8 1 -0.28 0.48 0.15 0.35 -0.58 -0.19 -0.18 0.35 0.11 16 17 18 A E E Frequencies -- 3464.0528 3580.9422 3580.9422 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2611 8.2509 8.2509 IR Inten -- 2.5032 27.8912 27.8917 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.04 -0.08 0.00 0.00 0.00 0.08 0.00 2 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.55 0.00 0.18 0.76 0.00 0.28 0.00 0.02 0.00 4 1 -0.27 0.47 0.18 0.18 -0.34 -0.14 0.34 -0.57 -0.25 5 1 -0.27 -0.47 0.18 0.18 0.34 -0.14 -0.34 -0.57 0.25 6 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 5 and mass 11.00931 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 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 -- 24.55288 103.10116 103.10116 X 0.00000 -0.19014 0.98176 Y 0.00000 0.98176 0.19014 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 3.52764 0.84009 0.84009 Rotational constants (GHZ): 73.50425 17.50457 17.50457 Zero-point vibrational energy 183975.1 (Joules/Mol) 43.97111 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 378.04 910.27 918.39 918.39 1538.07 (Kelvin) 1538.07 1720.82 1731.50 1731.50 1912.52 2411.54 2411.54 3557.34 3643.94 3643.94 4983.99 5152.17 5152.17 Zero-point correction= 0.070072 (Hartree/Particle) Thermal correction to Energy= 0.073918 Thermal correction to Enthalpy= 0.074862 Thermal correction to Gibbs Free Energy= 0.047608 Sum of electronic and zero-point Energies= -83.154617 Sum of electronic and thermal Energies= -83.150771 Sum of electronic and thermal Enthalpies= -83.149827 Sum of electronic and thermal Free Energies= -83.177082 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.384 12.017 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 0.126507D-21 -21.897886 -50.421747 Total V=0 0.215338D+11 10.333120 23.792888 Vib (Bot) 0.964562D-32 -32.015670 -73.718804 Vib (Bot) 1 0.738211D+00 -0.131819 -0.303526 Vib (V=0) 0.164186D+01 0.215337 0.495831 Vib (V=0) 1 0.139160D+01 0.143515 0.330456 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 7 0.000000000 0.000000001 0.000061753 2 5 0.000000000 -0.000000004 0.000060110 3 1 0.000000041 0.000010628 -0.000030182 4 1 -0.000009228 -0.000005282 -0.000030177 5 1 0.000009188 -0.000005352 -0.000030177 6 1 0.000000149 -0.000035088 -0.000010438 7 1 -0.000030464 0.000017419 -0.000010444 8 1 0.000030315 0.000017678 -0.000010444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061753 RMS 0.000024596 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 0.30461 0.50889 0.50889 Eigenvalues --- 0.61234 0.94767 0.94767 Angle between quadratic step and forces= 45.86 degrees. ClnCor: largest displacement from symmetrization is 9.88D-08 for atom 8. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.22D-16 for atom 7. 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 1.38161 0.00006 0.00000 0.00008 0.00015 1.38175 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z2 -1.77012 0.00006 0.00000 0.00030 0.00037 -1.76975 X3 0.00000 0.00000 0.00000 0.00004 0.00004 0.00004 Y3 1.79635 0.00001 0.00000 0.00017 0.00017 1.79652 Z3 2.07257 -0.00003 0.00000 -0.00043 -0.00037 2.07220 X4 -1.55569 -0.00001 0.00000 -0.00016 -0.00016 -1.55585 Y4 -0.89818 -0.00001 0.00000 -0.00005 -0.00005 -0.89823 Z4 2.07257 -0.00003 0.00000 -0.00043 -0.00037 2.07220 X5 1.55569 0.00001 0.00000 0.00013 0.00013 1.55581 Y5 -0.89818 -0.00001 0.00000 -0.00012 -0.00012 -0.89829 Z5 2.07257 -0.00003 0.00000 -0.00043 -0.00037 2.07220 X6 0.00000 0.00000 0.00000 0.00003 0.00003 0.00003 Y6 -2.21221 -0.00004 0.00000 -0.00013 -0.00013 -2.21234 Z6 -2.34612 -0.00001 0.00000 0.00013 0.00019 -2.34592 X7 -1.91583 -0.00003 0.00000 -0.00013 -0.00013 -1.91596 Y7 1.10610 0.00002 0.00000 0.00004 0.00004 1.10614 Z7 -2.34612 -0.00001 0.00000 0.00013 0.00019 -2.34592 X8 1.91583 0.00003 0.00000 0.00010 0.00010 1.91593 Y8 1.10610 0.00002 0.00000 0.00009 0.00009 1.10620 Z8 -2.34612 -0.00001 0.00000 0.00013 0.00019 -2.34592 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.000369 0.001800 YES RMS Displacement 0.000184 0.001200 YES Predicted change in Energy=-3.864431D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-232A-032|Freq|RB3LYP|6-31G(d,p)|B1H6N1|SBS1 7|22-May-2019|0||# freq b3lyp/6-31g(d,p) geom=connectivity integral=gr id=ultrafine||BH3NH3 freq||0,1|N,0.,-0.0000000556,0.731116|B,0.,-0.000 0000556,-0.936708|H,0.,0.950588,1.096755|H,-0.8232334046,-0.4752940833 ,1.096755|H,0.8232334046,-0.4752940833,1.096755|H,0.,-1.170651,-1.2415 11|H,-1.0138134569,0.5853254167,-1.241511|H,1.0138134569,0.5853254167, -1.241511||Version=EM64W-G09RevD.01|State=1-A|HF=-83.2246891|RMSD=4.10 2e-009|RMSF=2.460e-005|ZeroPoint=0.0700724|Thermal=0.073918|Dipole=0., 0.,2.1893883|DipoleDeriv=-0.1985489,0.0000001,0.,-0.0000001,-0.1985521 ,-0.0000019,0.,0.0000021,-0.6923485,0.3992509,0.0000004,0.,-0.0000004, 0.3992403,-0.0000013,0.,-0.0000012,0.7835874,0.2038414,-0.0000002,-0.0 000006,0.0000004,0.1718675,-0.0372832,0.,-0.0605988,0.1659936,0.179861 2,-0.0138457,0.0322893,-0.0138448,0.1958475,0.0186417,0.0524772,0.0302 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2349,-0.00001354,-0.00668344,0.00506396,-0.00230611,0.00436256,0.04166 231,-0.02405425,0.05020095,0.00038317,-0.00002290,0.00134833,-0.155007 59,-0.06848757,0.03590566,-0.00062401,0.00008117,0.00042099,0.00144562 ,0.00036177,-0.00114059,-0.00016400,-0.00035172,0.00113398,0.00204497, -0.00091601,-0.00053483,-0.01289530,-0.00770975,0.00452932,0.16481740, -0.00002302,0.00040945,0.00077861,-0.06848761,-0.07592784,0.02072971,- 0.00008598,-0.00000761,0.00106608,0.00036176,0.00102786,-0.00065852,-0 .00018435,-0.00046778,-0.00016850,-0.01633550,-0.00791522,0.00553858,0 .00770973,0.00702504,-0.00323245,0.07704499,0.07585609,0.02208174,0.01 274864,-0.01415536,0.02862395,0.01652587,-0.04192794,0.00000385,0.0006 5626,0.00192014,-0.00002347,-0.00001357,-0.00668344,0.00056996,-0.0003 2493,0.00192048,-0.00506405,-0.00230628,0.00436256,-0.00452913,-0.0032 3246,0.00436256,-0.04166274,-0.02405349,0.05020095||0.,0.,-0.00006175, 0.,0.,-0.00006011,-0.00000004,-0.00001063,0.00003018,0.00000923,0.0000 0528,0.00003018,-0.00000919,0.00000535,0.00003018,-0.00000015,0.000035 09,0.00001044,0.00003046,-0.00001742,0.00001044,-0.00003031,-0.0000176 8,0.00001044|||@ GARLIC THEN HAVE POWER TO SAVE FROM DEATH BEAR WITH IT THOUGH IT MAKETH UNSAVORY BREATH, AND SCORN NOT GARLIC LIKE SOME THAT THINK IT ONLY MAKETH MEN WINK AND DRINK AND STINK. -- SIR JOHN HARRINGTON, "THE ENGLISHMAN'S DOCTOR", 1609 Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed May 22 15:55:01 2019.