Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5160. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 23-May-2018 ****************************************** %chk=H:\3rd year lab\SSV15_BH3NH3_FREQ_631G.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=nbo geom=connectivity integral=grid=ultraf ine ---------------------------------------------------------------------- 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=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ---------------- BH3NH3 frequency ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0. 0. -0.93712 H -0.87022 -0.78308 -1.24166 H -0.24306 1.14517 -1.24166 N 0. 0. 0.73145 H -0.90419 0.2936 1.0968 H 0.19783 -0.92985 1.0968 H 1.11328 -0.36209 -1.24166 H 0.70635 0.63625 1.0968 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 -0.937117 2 1 0 -0.870215 -0.783081 -1.241659 3 1 0 -0.243060 1.145169 -1.241659 4 7 0 0.000000 0.000000 0.731454 5 1 0 -0.904187 0.293595 1.096795 6 1 0 0.197833 -0.929847 1.096795 7 1 0 1.113275 -0.362088 -1.241659 8 1 0 0.706354 0.636252 1.096795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.209643 0.000000 3 H 1.209643 2.027676 0.000000 4 N 1.668571 2.294268 2.294268 0.000000 5 H 2.245117 2.574636 2.575002 1.018443 0.000000 6 H 2.245117 2.575002 3.157284 1.018444 1.646590 7 H 1.209642 2.027675 2.027676 2.294268 3.157284 8 H 2.245117 3.157284 2.574636 1.018443 1.646589 6 7 8 6 H 0.000000 7 H 2.574636 0.000000 8 H 1.646590 2.575002 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 5 0 0.000000 0.000000 -0.937117 2 1 0 0.783081 -0.870215 -1.241659 3 1 0 -1.145169 -0.243061 -1.241659 4 7 0 0.000000 0.000000 0.731454 5 1 0 -0.293595 -0.904187 1.096795 6 1 0 0.929846 0.197833 1.096795 7 1 0 0.362088 1.113276 -1.241659 8 1 0 -0.636251 0.706354 1.096795 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4977583 17.4942443 17.4942443 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 40.4357161151 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) = -83.2246888984 A.U. after 11 cycles NFock= 11 Conv=0.34D-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= 2.32D-01 1.56D-01. 15 vectors produced by pass 2 Test12= 3.06D-15 6.67D-09 XBig12= 1.51D-03 1.25D-02. 15 vectors produced by pass 3 Test12= 3.06D-15 6.67D-09 XBig12= 6.74D-06 6.15D-04. 15 vectors produced by pass 4 Test12= 3.06D-15 6.67D-09 XBig12= 1.11D-08 3.53D-05. 8 vectors produced by pass 5 Test12= 3.06D-15 6.67D-09 XBig12= 7.56D-12 7.39D-07. 3 vectors produced by pass 6 Test12= 3.06D-15 6.67D-09 XBig12= 3.84D-15 1.73D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 86 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 -- -14.41333 -6.67457 -0.94737 -0.54784 -0.54784 Alpha occ. eigenvalues -- -0.50371 -0.34680 -0.26706 -0.26706 Alpha virt. eigenvalues -- 0.02818 0.10590 0.10590 0.18556 0.22072 Alpha virt. eigenvalues -- 0.22072 0.24963 0.45492 0.45492 0.47856 Alpha virt. eigenvalues -- 0.65291 0.65291 0.66866 0.78876 0.80146 Alpha virt. eigenvalues -- 0.80146 0.88746 0.95672 0.95672 0.99964 Alpha virt. eigenvalues -- 1.18501 1.18501 1.44146 1.54893 1.54893 Alpha virt. eigenvalues -- 1.66066 1.76104 1.76104 2.00525 2.08655 Alpha virt. eigenvalues -- 2.18121 2.18121 2.27052 2.27052 2.29433 Alpha virt. eigenvalues -- 2.44338 2.44338 2.44802 2.69207 2.69207 Alpha virt. eigenvalues -- 2.72454 2.90684 2.90684 3.04099 3.16395 Alpha virt. eigenvalues -- 3.21935 3.21935 3.40198 3.40198 3.63684 Alpha virt. eigenvalues -- 4.11346 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.581956 0.417398 0.417398 0.182711 -0.017515 -0.017515 2 H 0.417398 0.766611 -0.020048 -0.027544 -0.001438 -0.001434 3 H 0.417398 -0.020048 0.766611 -0.027544 -0.001434 0.003397 4 N 0.182711 -0.027544 -0.027544 6.476087 0.338528 0.338528 5 H -0.017515 -0.001438 -0.001434 0.338528 0.418922 -0.021356 6 H -0.017515 -0.001434 0.003397 0.338528 -0.021356 0.418922 7 H 0.417398 -0.020048 -0.020048 -0.027544 0.003397 -0.001438 8 H -0.017515 0.003397 -0.001438 0.338528 -0.021356 -0.021356 7 8 1 B 0.417398 -0.017515 2 H -0.020048 0.003397 3 H -0.020048 -0.001438 4 N -0.027544 0.338528 5 H 0.003397 -0.021356 6 H -0.001438 -0.021356 7 H 0.766611 -0.001434 8 H -0.001434 0.418922 Mulliken charges: 1 1 B 0.035684 2 H -0.116896 3 H -0.116896 4 N -0.591749 5 H 0.302251 6 H 0.302251 7 H -0.116896 8 H 0.302251 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B -0.315005 4 N 0.315005 APT charges: 1 1 B 0.527729 2 H -0.235302 3 H -0.235305 4 N -0.363771 5 H 0.180652 6 H 0.180652 7 H -0.235303 8 H 0.180652 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 B -0.178180 4 N 0.178184 Electronic spatial extent (au): = 117.9540 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5627 Tot= 5.5627 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5729 YY= -15.5729 ZZ= -16.1063 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1778 YY= 0.1778 ZZ= -0.3556 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.2869 YYY= -0.9352 ZZZ= 18.3852 XYY= -1.2869 XXY= 0.9352 XXZ= 8.1059 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1059 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2798 YYYY= -34.2798 ZZZZ= -106.7295 XXXY= 0.0000 XXXZ= 0.6338 YYYX= 0.0000 YYYZ= -0.4619 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4266 XXZZ= -23.5218 YYZZ= -23.5218 XXYZ= 0.4619 YYXZ= -0.6338 ZZXY= 0.0000 N-N= 4.043571611513D+01 E-N=-2.729596136741D+02 KE= 8.236794195633D+01 Exact polarizability: 24.100 0.000 24.100 0.000 0.000 22.948 Approx polarizability: 31.228 0.000 31.228 0.000 0.000 26.336 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: BH3NH3 frequency Storage needed: 11124 in NPA, 14659 in NBO ( 805305968 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 B 1 S Cor( 1S) 1.99948 -6.58890 2 B 1 S Val( 2S) 0.85096 0.04300 3 B 1 S Ryd( 3S) 0.00019 0.80537 4 B 1 S Ryd( 4S) 0.00001 3.57276 5 B 1 px Val( 2p) 0.95399 0.11568 6 B 1 px Ryd( 3p) 0.00097 0.44945 7 B 1 py Val( 2p) 0.95399 0.11568 8 B 1 py Ryd( 3p) 0.00097 0.44945 9 B 1 pz Val( 2p) 0.40504 0.09573 10 B 1 pz Ryd( 3p) 0.00132 0.48332 11 B 1 dxy Ryd( 3d) 0.00093 1.98511 12 B 1 dxz Ryd( 3d) 0.00008 1.70330 13 B 1 dyz Ryd( 3d) 0.00008 1.70330 14 B 1 dx2y2 Ryd( 3d) 0.00093 1.98511 15 B 1 dz2 Ryd( 3d) 0.00143 1.93895 16 H 2 S Val( 1S) 1.05828 0.04403 17 H 2 S Ryd( 2S) 0.00014 0.80205 18 H 2 px Ryd( 2p) 0.00014 2.58801 19 H 2 py Ryd( 2p) 0.00016 2.64820 20 H 2 pz Ryd( 2p) 0.00008 2.33629 21 H 3 S Val( 1S) 1.05828 0.04403 22 H 3 S Ryd( 2S) 0.00014 0.80205 23 H 3 px Ryd( 2p) 0.00027 2.87970 24 H 3 py Ryd( 2p) 0.00003 2.35651 25 H 3 pz Ryd( 2p) 0.00008 2.33630 26 N 4 S Cor( 1S) 1.99973 -14.26080 27 N 4 S Val( 2S) 1.43843 -0.67171 28 N 4 S Ryd( 3S) 0.00104 1.39020 29 N 4 S Ryd( 4S) 0.00000 3.83678 30 N 4 px Val( 2p) 1.44424 -0.27985 31 N 4 px Ryd( 3p) 0.00047 0.76242 32 N 4 py Val( 2p) 1.44424 -0.27985 33 N 4 py Ryd( 3p) 0.00047 0.76242 34 N 4 pz Val( 2p) 1.62716 -0.30106 35 N 4 pz Ryd( 3p) 0.00338 0.80000 36 N 4 dxy Ryd( 3d) 0.00029 2.38773 37 N 4 dxz Ryd( 3d) 0.00111 2.16246 38 N 4 dyz Ryd( 3d) 0.00111 2.16246 39 N 4 dx2y2 Ryd( 3d) 0.00029 2.38773 40 N 4 dz2 Ryd( 3d) 0.00004 2.30061 41 H 5 S Val( 1S) 0.56156 0.09995 42 H 5 S Ryd( 2S) 0.00110 0.55191 43 H 5 px Ryd( 2p) 0.00025 2.35694 44 H 5 py Ryd( 2p) 0.00053 2.85621 45 H 5 pz Ryd( 2p) 0.00031 2.37506 46 H 6 S Val( 1S) 0.56156 0.09995 47 H 6 S Ryd( 2S) 0.00110 0.55191 48 H 6 px Ryd( 2p) 0.00055 2.88834 49 H 6 py Ryd( 2p) 0.00024 2.32482 50 H 6 pz Ryd( 2p) 0.00031 2.37506 51 H 7 S Val( 1S) 1.05828 0.04403 52 H 7 S Ryd( 2S) 0.00014 0.80205 53 H 7 px Ryd( 2p) 0.00004 2.38660 54 H 7 py Ryd( 2p) 0.00026 2.84961 55 H 7 pz Ryd( 2p) 0.00008 2.33629 56 H 8 S Val( 1S) 0.56156 0.09995 57 H 8 S Ryd( 2S) 0.00110 0.55191 58 H 8 px Ryd( 2p) 0.00037 2.57445 59 H 8 py Ryd( 2p) 0.00041 2.63871 60 H 8 pz Ryd( 2p) 0.00031 2.37506 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 -0.17036 1.99948 3.16398 0.00691 5.17036 H 2 -0.05880 0.00000 1.05828 0.00052 1.05880 H 3 -0.05880 0.00000 1.05828 0.00052 1.05880 N 4 -0.96200 1.99973 5.95408 0.00820 7.96200 H 5 0.43625 0.00000 0.56156 0.00219 0.56375 H 6 0.43625 0.00000 0.56156 0.00219 0.56375 H 7 -0.05880 0.00000 1.05828 0.00052 1.05880 H 8 0.43625 0.00000 0.56156 0.00219 0.56375 ======================================================================= * Total * 0.00000 3.99921 13.97757 0.02322 18.00000 Natural Population -------------------------------------------------------- Core 3.99921 ( 99.9802% of 4) Valence 13.97757 ( 99.8398% of 14) Natural Minimal Basis 17.97678 ( 99.8710% of 18) Natural Rydberg Basis 0.02322 ( 0.1290% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- B 1 [core]2S( 0.85)2p( 2.31) H 2 1S( 1.06) H 3 1S( 1.06) N 4 [core]2S( 1.44)2p( 4.52) H 5 1S( 0.56) H 6 1S( 0.56) H 7 1S( 1.06) H 8 1S( 0.56) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 17.95506 0.04494 2 7 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99920 ( 99.980% of 4) Valence Lewis 13.95586 ( 99.685% of 14) ================== ============================ Total Lewis 17.95506 ( 99.750% of 18) ----------------------------------------------------- Valence non-Lewis 0.03574 ( 0.199% of 18) Rydberg non-Lewis 0.00920 ( 0.051% of 18) ================== ============================ Total non-Lewis 0.04494 ( 0.250% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99086) BD ( 1) B 1 - H 2 ( 46.87%) 0.6846* B 1 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5309 0.0027 0.0000 0.5459 -0.0046 -0.6066 0.0052 -0.2259 -0.0154 -0.0252 -0.0027 0.0030 -0.0027 -0.0157 ( 53.13%) 0.7289* H 2 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0108 0.0120 0.0080 2. (1.99086) BD ( 1) B 1 - H 3 ( 46.87%) 0.6846* B 1 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5309 0.0027 0.0000 -0.7983 0.0068 -0.1694 0.0014 -0.2259 -0.0154 0.0103 0.0039 0.0008 0.0232 -0.0157 ( 53.13%) 0.7289* H 3 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0158 0.0034 0.0080 3. (1.99381) BD ( 1) B 1 - N 4 ( 18.11%) 0.4255* B 1 s( 15.47%)p 5.45( 84.27%)d 0.02( 0.26%) -0.0001 -0.3928 0.0205 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.9176 -0.0260 0.0000 0.0000 0.0000 0.0000 -0.0506 ( 81.89%) 0.9049* N 4 s( 35.31%)p 1.83( 64.69%)d 0.00( 0.00%) -0.0001 -0.5940 -0.0161 -0.0003 0.0000 0.0000 0.0000 0.0000 0.8031 -0.0435 0.0000 0.0000 0.0000 0.0000 0.0024 4. (1.99086) BD ( 1) B 1 - H 7 ( 46.87%) 0.6846* B 1 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5309 0.0027 0.0000 0.2524 -0.0021 0.7760 -0.0066 -0.2259 -0.0154 0.0149 -0.0012 -0.0038 -0.0205 -0.0157 ( 53.13%) 0.7289* H 7 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0050 -0.0154 0.0080 5. (1.99649) BD ( 1) N 4 - H 5 ( 72.14%) 0.8493* N 4 s( 21.54%)p 3.64( 78.40%)d 0.00( 0.05%) 0.0000 -0.4641 0.0081 0.0001 0.2520 0.0045 0.7762 0.0139 -0.3433 -0.0045 -0.0067 0.0061 0.0189 0.0092 0.0021 ( 27.86%) 0.5279* H 5 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0096 -0.0297 0.0048 6. (1.99649) BD ( 1) N 4 - H 6 ( 72.14%) 0.8493* N 4 s( 21.54%)p 3.64( 78.40%)d 0.00( 0.05%) 0.0000 0.4641 -0.0081 -0.0001 0.7982 0.0143 0.1698 0.0030 0.3433 0.0045 0.0046 0.0194 0.0041 0.0104 -0.0021 ( 27.86%) 0.5279* H 6 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0305 -0.0065 -0.0048 7. (1.99649) BD ( 1) N 4 - H 8 ( 72.14%) 0.8493* N 4 s( 21.54%)p 3.64( 78.40%)d 0.00( 0.05%) 0.0000 0.4641 -0.0081 -0.0001 -0.5462 -0.0098 0.6063 0.0109 0.3433 0.0045 -0.0113 -0.0133 0.0148 -0.0012 -0.0021 ( 27.86%) 0.5279* H 8 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0209 -0.0232 -0.0048 8. (1.99947) CR ( 1) B 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99973) CR ( 1) N 4 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (0.00100) RY*( 1) B 1 s( 0.00%)p 1.00( 92.46%)d 0.08( 7.54%) 0.0000 0.0000 0.0000 0.0000 0.0133 0.9615 0.0000 -0.0001 0.0000 0.0000 0.0745 0.2435 0.0000 0.1026 0.0000 11. (0.00100) RY*( 2) B 1 s( 0.00%)p 1.00( 92.46%)d 0.08( 7.54%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0133 0.9615 0.0000 0.0000 -0.1026 0.0000 0.2435 0.0745 0.0000 12. (0.00066) RY*( 3) B 1 s( 1.83%)p51.11( 93.55%)d 2.52( 4.62%) 0.0000 0.0148 -0.0554 0.1225 0.0000 0.0000 0.0000 0.0000 -0.0468 0.9661 0.0000 0.0000 0.0000 0.0000 0.2149 13. (0.00002) RY*( 4) B 1 s( 99.00%)p 0.00( 0.14%)d 0.01( 0.87%) 14. (0.00000) RY*( 5) B 1 s( 98.40%)p 0.02( 1.60%)d 0.00( 0.00%) 15. (0.00000) RY*( 6) B 1 s( 0.00%)p 1.00( 1.81%)d54.36( 98.19%) 16. (0.00000) RY*( 7) B 1 s( 0.00%)p 1.00( 5.96%)d15.78( 94.04%) 17. (0.00000) RY*( 8) B 1 s( 0.00%)p 1.00( 5.90%)d15.95( 94.10%) 18. (0.00000) RY*( 9) B 1 s( 0.00%)p 1.00( 1.61%)d61.21( 98.39%) 19. (0.00000) RY*(10) B 1 s( 0.75%)p 6.77( 5.07%)d99.99( 94.18%) 20. (0.00014) RY*( 1) H 2 s( 97.95%)p 0.02( 2.05%) -0.0007 0.9897 0.0232 -0.0257 0.1389 21. (0.00001) RY*( 2) H 2 s( 0.06%)p99.99( 99.94%) 22. (0.00001) RY*( 3) H 2 s( 0.08%)p99.99( 99.92%) 23. (0.00001) RY*( 4) H 2 s( 1.94%)p50.59( 98.06%) 24. (0.00014) RY*( 1) H 3 s( 97.95%)p 0.02( 2.05%) -0.0007 0.9897 -0.0339 -0.0072 0.1389 25. (0.00001) RY*( 2) H 3 s( 0.14%)p99.99( 99.86%) 26. (0.00001) RY*( 3) H 3 s( 0.01%)p 1.00( 99.99%) 27. (0.00001) RY*( 4) H 3 s( 1.94%)p50.59( 98.06%) 28. (0.00048) RY*( 1) N 4 s( 59.81%)p 0.63( 37.83%)d 0.04( 2.36%) 0.0000 -0.0191 0.7725 -0.0314 0.0000 0.0000 0.0000 0.0000 0.0350 0.6141 0.0000 0.0000 0.0000 0.0000 -0.1537 29. (0.00032) RY*( 2) N 4 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0000 0.0000 -0.0258 -0.0560 0.0000 0.0003 0.0000 0.0000 0.1295 0.9735 -0.0007 0.1782 0.0000 30. (0.00032) RY*( 3) N 4 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 -0.0258 -0.0560 0.0000 0.0000 -0.1782 0.0007 0.9735 0.1295 0.0000 31. (0.00003) RY*( 4) N 4 s( 38.72%)p 1.58( 61.21%)d 0.00( 0.06%) 32. (0.00000) RY*( 5) N 4 s( 99.68%)p 0.00( 0.32%)d 0.00( 0.00%) 33. (0.00000) RY*( 6) N 4 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 34. (0.00000) RY*( 7) N 4 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 35. (0.00000) RY*( 8) N 4 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 36. (0.00000) RY*( 9) N 4 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 37. (0.00000) RY*(10) N 4 s( 1.85%)p 0.31( 0.58%)d52.63( 97.57%) 38. (0.00119) RY*( 1) H 5 s( 91.15%)p 0.10( 8.85%) 0.0016 0.9547 0.0128 0.0395 0.2946 39. (0.00022) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0003 -0.9512 0.3087 -0.0012 40. (0.00021) RY*( 3) H 5 s( 8.85%)p10.30( 91.15%) 0.0002 0.2975 -0.0415 -0.1322 -0.9446 41. (0.00001) RY*( 4) H 5 s( 0.10%)p99.99( 99.90%) 42. (0.00119) RY*( 1) H 6 s( 91.15%)p 0.10( 8.85%) 0.0016 0.9547 -0.0406 -0.0087 0.2946 43. (0.00022) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0003 0.2083 -0.9781 -0.0012 44. (0.00021) RY*( 3) H 6 s( 8.85%)p10.30( 91.15%) 0.0002 0.2975 0.1352 0.0301 -0.9446 45. (0.00001) RY*( 4) H 6 s( 0.10%)p99.99( 99.90%) 46. (0.00014) RY*( 1) H 7 s( 97.95%)p 0.02( 2.05%) -0.0007 0.9897 0.0107 0.0329 0.1389 47. (0.00001) RY*( 2) H 7 s( 0.01%)p99.99( 99.99%) 48. (0.00001) RY*( 3) H 7 s( 0.13%)p99.99( 99.87%) 49. (0.00001) RY*( 4) H 7 s( 1.94%)p50.59( 98.06%) 50. (0.00119) RY*( 1) H 8 s( 91.15%)p 0.10( 8.85%) 0.0016 0.9547 0.0278 -0.0308 0.2946 51. (0.00022) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0003 0.7429 0.6694 -0.0012 52. (0.00021) RY*( 3) H 8 s( 8.85%)p10.30( 91.15%) 0.0002 0.2975 -0.0937 0.1021 -0.9446 53. (0.00001) RY*( 4) H 8 s( 0.10%)p99.99( 99.90%) 54. (0.00206) BD*( 1) B 1 - H 2 ( 53.13%) 0.7289* B 1 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5309 0.0027 0.0000 0.5459 -0.0046 -0.6066 0.0052 -0.2259 -0.0154 -0.0252 -0.0027 0.0030 -0.0027 -0.0157 ( 46.87%) -0.6846* H 2 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0108 0.0120 0.0080 55. (0.00206) BD*( 1) B 1 - H 3 ( 53.13%) 0.7289* B 1 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5309 0.0027 0.0000 -0.7983 0.0068 -0.1694 0.0014 -0.2259 -0.0154 0.0103 0.0039 0.0008 0.0232 -0.0157 ( 46.87%) -0.6846* H 3 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0158 0.0034 0.0080 56. (0.00526) BD*( 1) B 1 - N 4 ( 81.89%) 0.9049* B 1 s( 15.47%)p 5.45( 84.27%)d 0.02( 0.26%) -0.0001 -0.3928 0.0205 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.9176 -0.0260 0.0000 0.0000 0.0000 0.0000 -0.0506 ( 18.11%) -0.4255* N 4 s( 35.31%)p 1.83( 64.69%)d 0.00( 0.00%) -0.0001 -0.5940 -0.0161 -0.0003 0.0000 0.0000 0.0000 0.0000 0.8031 -0.0435 0.0000 0.0000 0.0000 0.0000 0.0024 57. (0.00206) BD*( 1) B 1 - H 7 ( 53.13%) 0.7289* B 1 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5309 0.0027 0.0000 0.2524 -0.0021 0.7760 -0.0066 -0.2259 -0.0154 0.0149 -0.0012 -0.0038 -0.0205 -0.0157 ( 46.87%) -0.6846* H 7 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0050 -0.0154 0.0080 58. (0.00810) BD*( 1) N 4 - H 5 ( 27.86%) 0.5279* N 4 s( 21.54%)p 3.64( 78.40%)d 0.00( 0.05%) 0.0000 0.4641 -0.0081 -0.0001 -0.2520 -0.0045 -0.7762 -0.0139 0.3433 0.0045 0.0067 -0.0061 -0.0189 -0.0092 -0.0021 ( 72.14%) -0.8493* H 5 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0096 0.0297 -0.0048 59. (0.00810) BD*( 1) N 4 - H 6 ( 27.86%) 0.5279* N 4 s( 21.54%)p 3.64( 78.40%)d 0.00( 0.05%) 0.0000 -0.4641 0.0081 0.0001 -0.7982 -0.0143 -0.1698 -0.0030 -0.3433 -0.0045 -0.0046 -0.0194 -0.0041 -0.0104 0.0021 ( 72.14%) -0.8493* H 6 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 0.0305 0.0065 0.0048 60. (0.00810) BD*( 1) N 4 - H 8 ( 27.86%) 0.5279* N 4 s( 21.54%)p 3.64( 78.40%)d 0.00( 0.05%) 0.0000 -0.4641 0.0081 0.0001 0.5462 0.0098 -0.6063 -0.0109 -0.3433 -0.0045 0.0113 0.0133 -0.0148 0.0012 0.0021 ( 72.14%) -0.8493* H 8 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0209 0.0232 0.0048 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) B 1 - H 2 104.6 312.0 106.6 312.0 2.0 -- -- -- 2. BD ( 1) B 1 - H 3 104.6 192.0 106.6 192.0 2.0 -- -- -- 4. BD ( 1) B 1 - H 7 104.6 72.0 106.6 72.0 2.0 -- -- -- 5. BD ( 1) N 4 - H 5 69.0 252.0 67.3 252.0 1.7 -- -- -- 6. BD ( 1) N 4 - H 6 69.0 12.0 67.3 12.0 1.7 -- -- -- 7. BD ( 1) N 4 - H 8 69.0 132.0 67.3 132.0 1.7 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) B 1 - H 2 / 56. BD*( 1) B 1 - N 4 0.54 0.61 0.016 1. BD ( 1) B 1 - H 2 / 60. BD*( 1) N 4 - H 8 2.14 0.76 0.036 2. BD ( 1) B 1 - H 3 / 56. BD*( 1) B 1 - N 4 0.54 0.61 0.016 2. BD ( 1) B 1 - H 3 / 59. BD*( 1) N 4 - H 6 2.14 0.76 0.036 3. BD ( 1) B 1 - N 4 / 38. RY*( 1) H 5 0.73 1.32 0.028 3. BD ( 1) B 1 - N 4 / 42. RY*( 1) H 6 0.73 1.32 0.028 3. BD ( 1) B 1 - N 4 / 50. RY*( 1) H 8 0.73 1.32 0.028 3. BD ( 1) B 1 - N 4 / 58. BD*( 1) N 4 - H 5 1.47 1.02 0.035 3. BD ( 1) B 1 - N 4 / 59. BD*( 1) N 4 - H 6 1.47 1.02 0.035 3. BD ( 1) B 1 - N 4 / 60. BD*( 1) N 4 - H 8 1.47 1.02 0.035 4. BD ( 1) B 1 - H 7 / 56. BD*( 1) B 1 - N 4 0.54 0.61 0.016 4. BD ( 1) B 1 - H 7 / 58. BD*( 1) N 4 - H 5 2.14 0.76 0.036 5. BD ( 1) N 4 - H 5 / 56. BD*( 1) B 1 - N 4 0.80 0.94 0.025 6. BD ( 1) N 4 - H 6 / 56. BD*( 1) B 1 - N 4 0.80 0.94 0.025 7. BD ( 1) N 4 - H 8 / 56. BD*( 1) B 1 - N 4 0.80 0.94 0.025 8. CR ( 1) B 1 / 56. BD*( 1) B 1 - N 4 1.02 6.86 0.075 9. CR ( 1) N 4 / 12. RY*( 3) B 1 0.91 14.87 0.104 9. CR ( 1) N 4 / 56. BD*( 1) B 1 - N 4 0.51 14.53 0.077 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6BN) 1. BD ( 1) B 1 - H 2 1.99086 -0.33991 60(v),56(g) 2. BD ( 1) B 1 - H 3 1.99086 -0.33991 59(v),56(g) 3. BD ( 1) B 1 - N 4 1.99381 -0.59758 58(g),59(g),60(g),38(v) 42(v),50(v) 4. BD ( 1) B 1 - H 7 1.99086 -0.33991 58(v),56(g) 5. BD ( 1) N 4 - H 5 1.99649 -0.67483 56(g) 6. BD ( 1) N 4 - H 6 1.99649 -0.67483 56(g) 7. BD ( 1) N 4 - H 8 1.99649 -0.67483 56(g) 8. CR ( 1) B 1 1.99947 -6.58896 56(g) 9. CR ( 1) N 4 1.99973 -14.26067 12(v),56(g) 10. RY*( 1) B 1 0.00100 0.54801 11. RY*( 2) B 1 0.00100 0.54801 12. RY*( 3) B 1 0.00066 0.60751 13. RY*( 4) B 1 0.00002 0.82438 14. RY*( 5) B 1 0.00000 3.51435 15. RY*( 6) B 1 0.00000 1.95284 16. RY*( 7) B 1 0.00000 1.63551 17. RY*( 8) B 1 0.00000 1.63330 18. RY*( 9) B 1 0.00000 1.94553 19. RY*( 10) B 1 0.00000 1.83595 20. RY*( 1) H 2 0.00014 0.83251 21. RY*( 2) H 2 0.00001 2.58923 22. RY*( 3) H 2 0.00001 2.64938 23. RY*( 4) H 2 0.00001 2.30123 24. RY*( 1) H 3 0.00014 0.83251 25. RY*( 2) H 3 0.00001 2.88202 26. RY*( 3) H 3 0.00001 2.35659 27. RY*( 4) H 3 0.00001 2.30123 28. RY*( 1) N 4 0.00048 1.25746 29. RY*( 2) N 4 0.00032 2.28877 30. RY*( 3) N 4 0.00032 2.28877 31. RY*( 4) N 4 0.00003 0.95536 32. RY*( 5) N 4 0.00000 3.82304 33. RY*( 6) N 4 0.00000 2.25338 34. RY*( 7) N 4 0.00000 0.76430 35. RY*( 8) N 4 0.00000 0.76432 36. RY*( 9) N 4 0.00000 2.25336 37. RY*( 10) N 4 0.00000 2.29873 38. RY*( 1) H 5 0.00119 0.72048 39. RY*( 2) H 5 0.00022 2.29810 40. RY*( 3) H 5 0.00021 2.15089 41. RY*( 4) H 5 0.00001 2.96052 42. RY*( 1) H 6 0.00119 0.72048 43. RY*( 2) H 6 0.00022 2.29810 44. RY*( 3) H 6 0.00021 2.15089 45. RY*( 4) H 6 0.00001 2.96052 46. RY*( 1) H 7 0.00014 0.83251 47. RY*( 2) H 7 0.00001 2.38676 48. RY*( 3) H 7 0.00001 2.85185 49. RY*( 4) H 7 0.00001 2.30123 50. RY*( 1) H 8 0.00119 0.72048 51. RY*( 2) H 8 0.00022 2.29810 52. RY*( 3) H 8 0.00021 2.15089 53. RY*( 4) H 8 0.00001 2.96052 54. BD*( 1) B 1 - H 2 0.00206 0.48733 55. BD*( 1) B 1 - H 3 0.00206 0.48733 56. BD*( 1) B 1 - N 4 0.00526 0.26728 57. BD*( 1) B 1 - H 7 0.00206 0.48733 58. BD*( 1) N 4 - H 5 0.00810 0.41833 59. BD*( 1) N 4 - H 6 0.00810 0.41833 60. BD*( 1) N 4 - H 8 0.00810 0.41833 ------------------------------- Total Lewis 17.95506 ( 99.7503%) Valence non-Lewis 0.03574 ( 0.1985%) Rydberg non-Lewis 0.00920 ( 0.0511%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 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 --- -19.3181 -0.0151 -0.0035 0.0170 9.1260 9.1294 Low frequencies --- 262.5021 631.2247 637.8482 Diagonal vibrational polarizability: 2.5461784 2.5461490 5.0441071 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 -- 262.5017 631.2247 637.8482 Red. masses -- 1.0078 5.0090 1.0452 Frc consts -- 0.0409 1.1759 0.2505 IR Inten -- 0.0000 14.1448 3.5609 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 -0.27 -0.24 0.00 -0.02 0.02 0.29 -0.12 0.01 -0.38 3 1 -0.08 0.36 0.00 0.03 0.01 0.29 -0.11 0.05 0.41 4 7 0.00 0.00 0.00 0.00 0.00 -0.36 0.05 -0.01 0.00 5 1 0.43 -0.14 0.00 0.00 0.00 -0.36 -0.21 0.05 -0.04 6 1 -0.09 0.44 0.00 0.00 0.00 -0.36 -0.17 0.06 0.53 7 1 0.35 -0.11 0.00 -0.01 -0.03 0.29 -0.15 0.04 -0.03 8 1 -0.33 -0.30 0.00 0.00 0.00 -0.36 -0.19 0.03 -0.49 4 5 6 E E E Frequencies -- 637.8482 1068.6457 1068.6458 Red. masses -- 1.0452 1.3341 1.3341 Frc consts -- 0.2505 0.8977 0.8977 IR Inten -- 3.5607 40.4691 40.4689 Atom AN X Y Z X Y Z X Y Z 1 5 0.01 0.03 0.00 0.14 0.00 0.00 0.00 0.14 0.00 2 1 -0.05 -0.13 0.26 -0.11 -0.06 -0.43 -0.07 -0.10 0.46 3 1 -0.02 -0.15 0.20 -0.04 0.03 0.61 0.03 -0.16 0.14 4 7 0.01 0.05 0.00 -0.11 0.00 0.00 0.00 -0.11 0.00 5 1 -0.04 -0.17 -0.58 0.12 -0.02 0.13 -0.02 0.07 0.43 6 1 -0.03 -0.20 0.26 0.07 -0.01 -0.44 -0.01 0.12 -0.10 7 1 -0.02 -0.11 -0.46 -0.16 0.04 -0.18 0.04 -0.05 -0.60 8 1 -0.07 -0.19 0.33 0.10 0.03 0.31 0.03 0.10 -0.33 7 8 9 A E E Frequencies -- 1195.8551 1203.4393 1203.4394 Red. masses -- 1.1449 1.0609 1.0609 Frc consts -- 0.9646 0.9052 0.9052 IR Inten -- 109.1742 3.4838 3.4839 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 -0.11 0.03 -0.07 0.00 -0.07 -0.03 0.00 2 1 0.12 -0.13 0.55 0.28 0.08 0.26 0.49 0.51 -0.10 3 1 -0.17 -0.04 0.55 -0.13 0.73 -0.05 -0.16 0.10 0.28 4 7 0.00 0.00 -0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 5 1 0.00 0.00 -0.02 0.01 0.00 0.02 -0.01 0.00 0.01 6 1 0.00 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 -0.02 7 1 0.05 0.16 0.55 -0.49 0.05 -0.22 0.52 -0.26 -0.18 8 1 0.00 0.00 -0.02 0.00 0.00 -0.02 -0.01 -0.01 0.01 10 11 12 A E E Frequencies -- 1328.3358 1676.0298 1676.0299 Red. masses -- 1.1791 1.0556 1.0556 Frc consts -- 1.2258 1.7470 1.7470 IR Inten -- 113.6498 27.5692 27.5692 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 2 1 0.00 0.00 0.00 -0.01 -0.01 0.01 0.01 0.01 0.01 3 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 -0.01 4 7 0.00 0.00 0.11 0.00 0.06 0.00 -0.06 0.00 0.00 5 1 -0.07 -0.20 -0.53 0.25 0.07 0.27 0.67 -0.26 -0.08 6 1 0.21 0.04 -0.53 0.19 -0.70 -0.07 -0.11 -0.20 0.28 7 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 -0.01 0.00 8 1 -0.14 0.16 -0.53 -0.46 -0.26 -0.21 0.33 0.44 -0.20 13 14 15 A E E Frequencies -- 2472.7261 2533.0114 2533.0121 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6810 4.2250 4.2250 IR Inten -- 67.0913 231.1452 231.1383 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 -0.04 -0.10 -0.03 0.00 -0.03 0.10 0.00 2 1 -0.37 0.41 0.15 0.19 -0.24 -0.08 0.49 -0.53 -0.20 3 1 0.55 0.12 0.15 0.76 0.16 0.21 0.09 0.03 0.03 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 0.01 0.00 0.00 0.00 7 1 -0.17 -0.53 0.15 0.13 0.45 -0.13 -0.20 -0.59 0.17 8 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 16 17 18 A E E Frequencies -- 3464.4318 3581.5474 3581.5475 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2624 8.2538 8.2538 IR Inten -- 2.5293 27.9615 27.9617 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 0.01 0.00 0.00 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 0.06 -0.05 0.00 -0.05 -0.06 0.00 5 1 -0.17 -0.52 0.18 0.11 0.28 -0.11 0.21 0.67 -0.26 6 1 0.54 0.11 0.18 -0.45 -0.11 -0.17 0.60 0.12 0.23 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 8 1 -0.37 0.41 0.18 -0.50 0.56 0.28 -0.08 0.06 0.04 ------------------- - 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 -- 24.55505 103.16200 103.16200 X 0.00000 -0.24254 0.97014 Y 0.00000 0.97014 0.24254 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 3.52733 0.83959 0.83959 Rotational constants (GHZ): 73.49776 17.49424 17.49424 Zero-point vibrational energy 183962.4 (Joules/Mol) 43.96808 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 377.68 908.19 917.72 917.72 1537.54 (Kelvin) 1537.54 1720.57 1731.48 1731.48 1911.18 2411.43 2411.43 3557.70 3644.43 3644.43 4984.54 5153.04 5153.04 Zero-point correction= 0.070068 (Hartree/Particle) Thermal correction to Energy= 0.073915 Thermal correction to Enthalpy= 0.074859 Thermal correction to Gibbs Free Energy= 0.047601 Sum of electronic and zero-point Energies= -83.154621 Sum of electronic and thermal Energies= -83.150774 Sum of electronic and thermal Enthalpies= -83.149830 Sum of electronic and thermal Free Energies= -83.177088 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.382 12.023 57.369 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 18.013 Vibrational 44.605 6.061 3.123 Vibration 1 0.670 1.742 1.645 Q Log10(Q) Ln(Q) Total Bot 0.127371D-21 -21.894928 -50.414935 Total V=0 0.215705D+11 10.333860 23.794592 Vib (Bot) 0.970539D-32 -32.012987 -73.712626 Vib (Bot) 1 0.739012D+00 -0.131349 -0.302442 Vib (V=0) 0.164362D+01 0.215801 0.496901 Vib (V=0) 1 0.139227D+01 0.143722 0.330932 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.192892D+04 3.285315 7.564718 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000000001 -0.000000004 0.000208813 2 1 -0.000030376 -0.000029034 -0.000015040 3 1 -0.000009959 0.000040829 -0.000015043 4 7 0.000000000 0.000000000 -0.000158394 5 1 -0.000015424 0.000006526 -0.000001767 6 1 0.000002063 -0.000016627 -0.000001764 7 1 0.000040333 -0.000011788 -0.000015038 8 1 0.000013363 0.000010098 -0.000001766 ------------------------------------------------------------------- Cartesian Forces: Max 0.000208813 RMS 0.000056095 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 0.01752 0.01752 0.04242 0.05831 Eigenvalues --- 0.05831 0.08902 0.08902 0.12345 0.14020 Eigenvalues --- 0.14020 0.19785 0.30426 0.50902 0.50902 Eigenvalues --- 0.61198 0.94802 0.94802 Angle between quadratic step and forces= 56.90 degrees. ClnCor: largest displacement from symmetrization is 5.47D-08 for atom 3. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.22D-16 for atom 1. TrRot= 0.000000 0.000000 0.000030 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 -1.77089 0.00021 0.00000 0.00102 0.00105 -1.76984 X2 -1.64447 -0.00003 0.00000 0.00025 0.00025 -1.64421 Y2 -1.47981 -0.00003 0.00000 -0.00039 -0.00039 -1.48020 Z2 -2.34640 -0.00002 0.00000 0.00035 0.00038 -2.34602 X3 -0.45932 -0.00001 0.00000 -0.00047 -0.00047 -0.45978 Y3 2.16406 0.00004 0.00000 -0.00002 -0.00002 2.16403 Z3 -2.34640 -0.00002 0.00000 0.00035 0.00038 -2.34602 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 1.38225 -0.00016 0.00000 -0.00062 -0.00059 1.38166 X5 -1.70867 -0.00002 0.00000 0.00014 0.00014 -1.70852 Y5 0.55481 0.00001 0.00000 0.00055 0.00055 0.55536 Z5 2.07264 0.00000 0.00000 -0.00056 -0.00053 2.07211 X6 0.37385 0.00000 0.00000 -0.00055 -0.00055 0.37330 Y6 -1.75716 -0.00002 0.00000 -0.00015 -0.00015 -1.75731 Z6 2.07264 0.00000 0.00000 -0.00056 -0.00053 2.07211 X7 2.10379 0.00004 0.00000 0.00021 0.00021 2.10400 Y7 -0.68425 -0.00001 0.00000 0.00042 0.00042 -0.68383 Z7 -2.34640 -0.00002 0.00000 0.00035 0.00038 -2.34602 X8 1.33482 0.00001 0.00000 0.00040 0.00040 1.33522 Y8 1.20234 0.00001 0.00000 -0.00040 -0.00040 1.20194 Z8 2.07264 0.00000 0.00000 -0.00056 -0.00053 2.07211 Item Value Threshold Converged? Maximum Force 0.000209 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.001052 0.001800 YES RMS Displacement 0.000427 0.001200 YES Predicted change in Energy=-1.569784D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-283|Freq|RB3LYP|6-31G(d,p)|B1H6N1|SSV15|23- May-2018|0||# freq b3lyp/6-31g(d,p) pop=nbo geom=connectivity integral =grid=ultrafine||BH3NH3 frequency||0,1|B,0.,0.,-0.937117|H,-0.870215,- 0.783081,-1.241659|H,-0.2430605392,1.1451687968,-1.241659|N,0.,0.,0.73 1454|H,-0.904187,0.293595,1.096795|H,0.1978327716,-0.9298464118,1.0967 95|H,1.1132755392,-0.3620877968,-1.241659|H,0.7063542284,0.6362514118, 1.096795||Version=EM64W-G09RevD.01|State=1-A|HF=-83.2246889|RMSD=3.390 e-009|RMSF=5.609e-005|ZeroPoint=0.0700676|Thermal=0.0739148|Dipole=0., 0.,2.1885413|DipoleDeriv=0.3993739,-0.0000134,0.0000025,0.0000015,0.39 93845,-0.0000015,0.0000067,0.0000015,0.7844292,-0.2705202,-0.1494214,- 0.0653762,-0.1494159,-0.238933,-0.0588153,0.0103698,0.0093265,-0.19645 32,-0.1174324,0.0610292,-0.0182482,0.0610362,-0.3920281,0.086027,0.002 8921,-0.0136433,-0.1964532,-0.1988242,0.000027,-0.0000012,-0.0000292,- 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0.00191932,0.09545257,0.08597710,0.08764597||0.,0.,-0.00020881,0.00003 038,0.00002903,0.00001504,0.00000996,-0.00004083,0.00001504,0.,0.,0.00 015839,0.00001542,-0.00000653,0.00000177,-0.00000206,0.00001663,0.0000 0176,-0.00004033,0.00001179,0.00001504,-0.00001336,-0.00001010,0.00000 177|||@ A warm smile is the universal language of kindness. -- William Arthur Ward Job cpu time: 0 days 0 hours 0 minutes 53.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed May 23 10:50:15 2018.