Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12256. 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 21-May-2019 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\kk4717\Chemistry\Chemistry Labs\Y2 Inorg Comp\KK4717_N H3BH3_FREQ2.chk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 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=-5,140=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=3,18=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; --------------------------- NH3BH3 Frequencies and MO 2 --------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 0. 0.95066 1.09668 H -0.8233 -0.47533 1.09668 H 0.8233 -0.47533 1.09668 H 0. -1.17075 -1.24151 H -1.0139 0.58538 -1.24151 H 1.0139 0.58538 -1.24151 B 0. 0. -0.93675 N 0. 0. 0.73118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.950664 1.096683 2 1 0 -0.823299 -0.475332 1.096683 3 1 0 0.823299 -0.475332 1.096683 4 1 0 0.000000 -1.170749 -1.241505 5 1 0 -1.013899 0.585375 -1.241505 6 1 0 1.013899 0.585375 -1.241505 7 5 0 0.000000 0.000000 -0.936751 8 7 0 0.000000 0.000000 0.731175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646598 0.000000 3 H 1.646598 1.646598 0.000000 4 H 3.157137 2.574597 2.574597 0.000000 5 H 2.574597 2.574597 3.157138 2.027797 0.000000 6 H 2.574597 3.157138 2.574597 2.027797 2.027798 7 B 2.244686 2.244686 2.244686 1.209764 1.209764 8 N 1.018508 1.018508 1.018508 2.293931 2.293931 6 7 8 6 H 0.000000 7 B 1.209764 0.000000 8 N 2.293931 1.667926 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 1 0 0.950664 0.000000 1.096683 2 1 0 -0.475332 0.823299 1.096683 3 1 0 -0.475332 -0.823299 1.096683 4 1 0 -1.170749 0.000000 -1.241505 5 1 0 0.585375 1.013898 -1.241505 6 1 0 0.585375 -1.013898 -1.241505 7 5 0 0.000000 0.000000 -0.936751 8 7 0 0.000000 0.000000 0.731175 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4921635 17.5032684 17.5032684 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 40.4401269281 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=2587207. 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) = -83.2246904726 A.U. after 11 cycles NFock= 11 Conv=0.56D-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=2557799. 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 7.31D-04. 15 vectors produced by pass 4 Test12= 3.06D-15 6.67D-09 XBig12= 9.67D-09 3.38D-05. 8 vectors produced by pass 5 Test12= 3.06D-15 6.67D-09 XBig12= 4.73D-12 6.88D-07. 1 vectors produced by pass 6 Test12= 3.06D-15 6.67D-09 XBig12= 2.39D-15 1.23D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 84 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 -6.67455 -0.94743 -0.54786 -0.54786 Alpha occ. eigenvalues -- -0.50381 -0.34682 -0.26701 -0.26701 Alpha virt. eigenvalues -- 0.02815 0.10584 0.10584 0.18572 0.22070 Alpha virt. eigenvalues -- 0.22070 0.24966 0.45497 0.45497 0.47858 Alpha virt. eigenvalues -- 0.65291 0.65292 0.66863 0.78882 0.80139 Alpha virt. eigenvalues -- 0.80139 0.88740 0.95666 0.95666 0.99963 Alpha virt. eigenvalues -- 1.18497 1.18497 1.44159 1.54909 1.54909 Alpha virt. eigenvalues -- 1.66092 1.76098 1.76098 2.00523 2.08658 Alpha virt. eigenvalues -- 2.18109 2.18109 2.27044 2.27044 2.29448 Alpha virt. eigenvalues -- 2.44332 2.44332 2.44809 2.69196 2.69196 Alpha virt. eigenvalues -- 2.72466 2.90667 2.90668 3.04079 3.16367 Alpha virt. eigenvalues -- 3.21914 3.21914 3.40199 3.40200 3.63695 Alpha virt. eigenvalues -- 4.11350 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.41339 -6.67455 -0.94743 -0.54786 -0.54786 1 1 H 1S 0.00022 0.00012 0.13832 0.27403 0.00000 2 2S -0.00040 0.00134 0.01201 0.15457 0.00000 3 3PX 0.00008 -0.00013 -0.01846 -0.00935 0.00000 4 3PY 0.00000 0.00000 0.00000 0.00000 0.01218 5 3PZ 0.00003 -0.00023 -0.00528 -0.00654 0.00000 6 2 H 1S 0.00022 0.00012 0.13832 -0.13702 0.23732 7 2S -0.00040 0.00134 0.01201 -0.07728 0.13386 8 3PX -0.00004 0.00007 0.00923 0.00679 0.00932 9 3PY 0.00007 -0.00011 -0.01599 0.00932 -0.00397 10 3PZ 0.00003 -0.00023 -0.00528 0.00327 -0.00567 11 3 H 1S 0.00022 0.00012 0.13832 -0.13702 -0.23732 12 2S -0.00040 0.00134 0.01201 -0.07728 -0.13386 13 3PX -0.00004 0.00007 0.00923 0.00679 -0.00932 14 3PY -0.00007 0.00011 0.01599 -0.00932 -0.00397 15 3PZ 0.00003 -0.00023 -0.00528 0.00327 0.00567 16 4 H 1S 0.00004 -0.00063 0.00783 -0.02020 0.00000 17 2S 0.00008 0.00507 0.00792 -0.01935 0.00000 18 3PX 0.00001 0.00030 0.00134 -0.00045 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00091 20 3PZ -0.00002 0.00009 0.00083 -0.00059 0.00000 21 5 H 1S 0.00004 -0.00063 0.00783 0.01010 0.01749 22 2S 0.00008 0.00507 0.00792 0.00967 0.01676 23 3PX -0.00001 -0.00015 -0.00067 0.00057 -0.00059 24 3PY -0.00001 -0.00026 -0.00116 -0.00059 -0.00011 25 3PZ -0.00002 0.00009 0.00083 0.00030 0.00051 26 6 H 1S 0.00004 -0.00063 0.00783 0.01010 -0.01749 27 2S 0.00008 0.00507 0.00792 0.00967 -0.01676 28 3PX -0.00001 -0.00015 -0.00067 0.00057 0.00059 29 3PY 0.00001 0.00026 0.00116 0.00059 -0.00011 30 3PZ -0.00002 0.00009 0.00083 0.00030 -0.00051 31 7 B 1S -0.00001 0.99298 -0.02704 0.00000 0.00000 32 2S -0.00017 0.05631 0.03784 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.04743 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.04743 35 2PZ 0.00021 0.00146 0.04153 0.00000 0.00000 36 3S -0.00073 -0.02601 -0.01981 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00000 -0.00181 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00000 -0.00181 39 3PZ -0.00024 -0.00134 -0.00934 0.00000 0.00000 40 4XX 0.00000 -0.00921 -0.00343 -0.00079 0.00000 41 4YY 0.00000 -0.00921 -0.00343 0.00079 0.00000 42 4ZZ 0.00046 -0.00924 0.01344 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00091 44 4XZ 0.00000 0.00000 0.00000 0.00730 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00730 46 8 N 1S 0.99264 -0.00011 -0.20477 0.00000 0.00000 47 2S 0.03475 0.00002 0.42800 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.49484 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.49484 50 2PZ 0.00085 0.00036 0.06395 0.00000 0.00000 51 3S 0.00450 0.00153 0.43477 -0.00001 0.00000 52 3PX 0.00000 0.00000 0.00000 0.25309 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00000 0.25309 54 3PZ -0.00033 -0.00171 0.02085 0.00000 0.00000 55 4XX -0.00828 -0.00020 -0.00880 0.01243 0.00000 56 4YY -0.00828 -0.00020 -0.00880 -0.01243 0.00000 57 4ZZ -0.00847 -0.00058 -0.00782 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 -0.01435 59 4XZ 0.00000 0.00000 0.00000 0.01945 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.01945 6 7 8 9 10 O O O O V Eigenvalues -- -0.50381 -0.34682 -0.26701 -0.26701 0.02815 1 1 H 1S 0.06601 0.04111 -0.06627 0.00000 -0.06479 2 2S 0.03294 0.06123 -0.06974 0.00000 -0.84315 3 3PX -0.00612 -0.00294 0.00110 0.00000 -0.01190 4 3PY 0.00000 0.00000 0.00000 -0.00172 0.00000 5 3PZ 0.00819 0.00995 -0.00226 0.00000 -0.00242 6 2 H 1S 0.06601 0.04112 0.03314 -0.05739 -0.06479 7 2S 0.03294 0.06123 0.03487 -0.06039 -0.84317 8 3PX 0.00306 0.00147 -0.00102 -0.00122 0.00595 9 3PY -0.00530 -0.00254 -0.00122 0.00039 -0.01031 10 3PZ 0.00819 0.00995 0.00113 -0.00196 -0.00242 11 3 H 1S 0.06601 0.04112 0.03314 0.05739 -0.06479 12 2S 0.03294 0.06123 0.03487 0.06039 -0.84317 13 3PX 0.00306 0.00147 -0.00102 0.00122 0.00595 14 3PY 0.00530 0.00254 0.00122 0.00039 0.01031 15 3PZ 0.00819 0.00995 0.00113 0.00196 -0.00242 16 4 H 1S -0.10022 0.13725 -0.27188 0.00000 0.01759 17 2S -0.07596 0.14668 -0.31807 0.00000 -0.10509 18 3PX -0.00732 0.00599 -0.00559 0.00000 0.00167 19 3PY 0.00000 0.00000 0.00000 0.00542 0.00000 20 3PZ -0.00295 -0.00065 -0.00495 0.00000 -0.00460 21 5 H 1S -0.10022 0.13725 0.13594 0.23546 0.01759 22 2S -0.07596 0.14668 0.15903 0.27545 -0.10509 23 3PX 0.00366 -0.00299 0.00267 -0.00477 -0.00083 24 3PY 0.00634 -0.00519 -0.00477 -0.00283 -0.00144 25 3PZ -0.00295 -0.00065 0.00248 0.00429 -0.00460 26 6 H 1S -0.10022 0.13725 0.13594 -0.23546 0.01759 27 2S -0.07596 0.14668 0.15903 -0.27545 -0.10509 28 3PX 0.00366 -0.00299 0.00267 0.00477 -0.00083 29 3PY -0.00634 0.00519 0.00477 -0.00283 0.00144 30 3PZ -0.00295 -0.00065 0.00248 -0.00429 -0.00460 31 7 B 1S 0.16045 -0.09551 0.00000 0.00000 -0.01380 32 2S -0.24182 0.16416 0.00000 0.00000 0.01916 33 2PX 0.00000 0.00000 0.37440 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.37440 0.00000 35 2PZ -0.07407 -0.23496 0.00000 0.00000 -0.11811 36 3S -0.15357 0.13987 0.00001 0.00000 0.21191 37 3PX 0.00000 0.00000 0.15725 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.15725 0.00000 39 3PZ -0.01270 -0.04998 0.00000 0.00000 -0.22366 40 4XX 0.00312 0.01772 -0.02099 0.00000 -0.00123 41 4YY 0.00312 0.01772 0.02099 0.00000 -0.00123 42 4ZZ -0.01027 -0.03164 0.00000 0.00000 -0.00569 43 4XY 0.00000 0.00000 0.00000 0.02424 0.00000 44 4XZ 0.00000 0.00000 -0.00596 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.00596 0.00000 46 8 N 1S 0.01263 0.05034 0.00000 0.00000 -0.13141 47 2S -0.02579 -0.12069 0.00000 0.00000 0.19934 48 2PX 0.00000 0.00000 -0.07191 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 -0.07191 0.00000 50 2PZ 0.39112 0.38010 0.00000 0.00000 0.16051 51 3S -0.05278 -0.22895 0.00000 0.00000 1.77351 52 3PX 0.00000 0.00000 -0.02333 0.00000 -0.00001 53 3PY 0.00000 0.00000 0.00000 -0.02333 0.00000 54 3PZ 0.24648 0.25604 0.00000 0.00000 0.30140 55 4XX 0.00144 -0.00034 -0.00554 0.00000 -0.04114 56 4YY 0.00144 -0.00034 0.00554 0.00000 -0.04114 57 4ZZ -0.00291 0.01055 0.00000 0.00000 -0.02853 58 4XY 0.00000 0.00000 0.00000 0.00640 0.00000 59 4XZ 0.00000 0.00000 -0.01587 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.01587 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.10584 0.10584 0.18572 0.22070 0.22070 1 1 H 1S 0.00000 0.13873 -0.04231 -0.05439 0.00000 2 2S 0.00000 1.57210 -0.43333 -0.10365 0.00000 3 3PX 0.00000 0.00462 -0.00205 -0.00099 0.00000 4 3PY -0.00816 0.00000 0.00000 0.00000 -0.00143 5 3PZ 0.00000 0.00571 0.00399 -0.01848 0.00000 6 2 H 1S 0.12014 -0.06936 -0.04230 0.02719 -0.04710 7 2S 1.36148 -0.78605 -0.43333 0.05183 -0.08977 8 3PX -0.00554 -0.00497 0.00103 -0.00132 -0.00019 9 3PY 0.00143 -0.00554 -0.00178 -0.00019 -0.00110 10 3PZ 0.00495 -0.00286 0.00399 0.00924 -0.01601 11 3 H 1S -0.12014 -0.06936 -0.04230 0.02719 0.04710 12 2S -1.36148 -0.78605 -0.43333 0.05183 0.08977 13 3PX 0.00554 -0.00497 0.00103 -0.00132 0.00019 14 3PY 0.00143 0.00554 0.00178 0.00019 -0.00110 15 3PZ -0.00495 -0.00286 0.00399 0.00924 0.01601 16 4 H 1S 0.00000 -0.00728 0.04531 0.10416 0.00000 17 2S 0.00000 0.02744 0.31462 1.89531 0.00000 18 3PX 0.00000 0.00041 -0.00391 -0.00004 0.00000 19 3PY 0.00215 0.00000 0.00000 0.00000 0.01725 20 3PZ 0.00000 0.00358 0.01322 -0.00017 0.00000 21 5 H 1S 0.00630 0.00364 0.04531 -0.05208 -0.09020 22 2S -0.02376 -0.01372 0.31460 -0.94780 -1.64147 23 3PX -0.00075 0.00172 0.00195 0.01293 -0.00748 24 3PY 0.00085 -0.00075 0.00338 -0.00748 0.00429 25 3PZ -0.00310 -0.00179 0.01322 0.00008 0.00014 26 6 H 1S -0.00630 0.00364 0.04531 -0.05208 0.09020 27 2S 0.02376 -0.01372 0.31460 -0.94780 1.64147 28 3PX 0.00075 0.00172 0.00195 0.01293 0.00748 29 3PY 0.00085 0.00075 -0.00338 0.00748 0.00429 30 3PZ 0.00310 -0.00179 0.01322 0.00008 -0.00014 31 7 B 1S 0.00000 0.00000 -0.03309 -0.00001 0.00000 32 2S 0.00000 0.00000 0.02360 0.00001 0.00000 33 2PX 0.00000 -0.03243 0.00001 0.30268 0.00000 34 2PY -0.03243 0.00000 0.00000 0.00000 0.30269 35 2PZ 0.00000 0.00000 0.36084 0.00000 0.00000 36 3S 0.00000 0.00000 0.16938 0.00023 0.00000 37 3PX 0.00000 0.14070 0.00001 1.89436 0.00000 38 3PY 0.14069 0.00000 0.00000 0.00000 1.89436 39 3PZ 0.00000 0.00000 1.36297 -0.00001 0.00000 40 4XX 0.00000 0.00413 0.01402 0.01682 0.00000 41 4YY 0.00000 -0.00413 0.01402 -0.01681 0.00000 42 4ZZ 0.00000 0.00000 -0.00821 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0.00000 0.00000 60 4YZ 0.00003 0.00027 0.00000 0.00000 0.00000 26 27 28 29 30 26 6 H 1S 0.20654 27 2S 0.15097 0.25783 28 3PX 0.00000 0.00000 0.00011 29 3PY 0.00000 0.00000 0.00000 0.00020 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00007 31 7 B 1S -0.00164 -0.00450 -0.00002 -0.00007 -0.00001 32 2S 0.02553 0.04452 0.00033 0.00098 0.00008 33 2PX 0.01953 0.02099 0.00007 0.00066 0.00010 34 2PY 0.05858 0.06298 0.00066 0.00037 0.00031 35 2PZ 0.00485 0.00519 0.00004 0.00013 0.00009 36 3S 0.02294 0.04354 0.00012 0.00036 0.00002 37 3PX 0.00949 0.01505 0.00010 0.00012 0.00002 38 3PY 0.02847 0.04514 0.00012 -0.00002 0.00005 39 3PZ 0.00131 0.00202 0.00001 0.00002 0.00002 40 4XX -0.00027 -0.00079 -0.00001 -0.00001 -0.00001 41 4YY 0.00350 0.00488 -0.00001 0.00006 0.00001 42 4ZZ -0.00074 -0.00269 -0.00001 -0.00002 -0.00001 43 4XY 0.00298 0.00116 0.00000 0.00003 0.00002 44 4XZ 0.00012 0.00005 0.00000 0.00001 0.00000 45 4YZ 0.00035 0.00014 0.00001 0.00000 -0.00001 46 8 N 1S 0.00000 0.00007 0.00000 0.00000 0.00000 47 2S -0.00003 -0.00143 0.00000 0.00000 0.00000 48 2PX -0.00001 -0.00019 0.00000 0.00000 0.00000 49 2PY -0.00002 -0.00058 0.00000 0.00000 0.00000 50 2PZ -0.00007 -0.00260 0.00000 0.00000 0.00000 51 3S -0.00159 -0.00921 0.00000 -0.00001 0.00004 52 3PX -0.00003 -0.00020 0.00000 0.00000 0.00000 53 3PY -0.00010 -0.00059 0.00000 0.00000 0.00000 54 3PZ -0.00194 -0.00993 0.00001 0.00002 0.00011 55 4XX 0.00000 -0.00011 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00006 0.00000 0.00000 0.00000 57 4ZZ 0.00002 0.00030 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00003 0.00000 0.00000 0.00000 59 4XZ 0.00001 0.00009 0.00000 0.00000 0.00000 60 4YZ 0.00003 0.00027 0.00000 0.00000 0.00000 31 32 33 34 35 31 7 B 1S 2.04322 32 2S 0.00018 0.18005 33 2PX 0.00000 0.00000 0.28484 34 2PY 0.00000 0.00000 0.00000 0.28484 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.12484 36 3S -0.02515 0.09814 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.07333 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.07333 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.01533 40 4XX -0.00187 0.00218 0.00000 0.00000 0.00000 41 4YY -0.00187 0.00218 0.00000 0.00000 0.00000 42 4ZZ -0.00149 -0.00394 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 N 1S 0.00000 -0.00005 0.00000 0.00000 -0.00094 47 2S -0.00001 0.00050 0.00000 0.00000 0.01637 48 2PX 0.00000 0.00000 -0.00032 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 -0.00032 0.00000 50 2PZ -0.00022 0.00729 0.00000 0.00000 0.04452 51 3S 0.00025 -0.00444 0.00000 0.00000 0.04503 52 3PX 0.00000 0.00000 0.00134 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00134 0.00000 54 3PZ -0.00273 0.01607 0.00000 0.00000 0.05583 55 4XX 0.00000 -0.00010 0.00000 0.00000 -0.00010 56 4YY 0.00000 -0.00010 0.00000 0.00000 -0.00010 57 4ZZ -0.00005 0.00089 0.00000 0.00000 -0.00162 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00100 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00100 0.00000 36 37 38 39 40 36 3S 0.08843 37 3PX 0.00000 0.04946 38 3PY 0.00000 0.00000 0.04946 39 3PZ 0.00000 0.00000 0.00000 0.00550 40 4XX 0.00291 0.00000 0.00000 0.00000 0.00172 41 4YY 0.00291 0.00000 0.00000 0.00000 -0.00001 42 4ZZ -0.00362 0.00000 0.00000 0.00000 -0.00037 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 N 1S 0.00059 0.00000 0.00000 -0.00015 0.00000 47 2S -0.00896 0.00000 0.00000 0.00188 -0.00015 48 2PX 0.00000 -0.00275 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 -0.00275 0.00000 0.00000 50 2PZ 0.00207 0.00000 0.00000 0.00657 -0.00049 51 3S -0.02820 0.00000 0.00000 0.00979 -0.00170 52 3PX 0.00000 -0.00346 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00000 -0.00346 0.00000 0.00000 54 3PZ 0.00227 0.00000 0.00000 0.00778 -0.00334 55 4XX -0.00003 0.00000 0.00000 0.00006 0.00001 56 4YY -0.00003 0.00000 0.00000 0.00006 0.00000 57 4ZZ 0.00108 0.00000 0.00000 -0.00032 0.00003 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00052 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00052 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00172 42 4ZZ -0.00037 0.00275 43 4XY 0.00000 0.00000 0.00118 44 4XZ 0.00000 0.00000 0.00000 0.00018 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00018 46 8 N 1S 0.00000 -0.00014 0.00000 0.00000 0.00000 47 2S -0.00015 0.00360 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00061 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00061 50 2PZ -0.00049 0.00744 0.00000 0.00000 0.00000 51 3S -0.00170 0.00847 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00077 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00000 0.00077 54 3PZ -0.00334 0.00915 0.00000 0.00000 0.00000 55 4XX 0.00000 -0.00003 0.00000 0.00000 0.00000 56 4YY 0.00001 -0.00003 0.00000 0.00000 0.00000 57 4ZZ 0.00003 -0.00032 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00009 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00009 46 47 48 49 50 46 8 N 1S 2.05991 47 2S -0.02647 0.39925 48 2PX 0.00000 0.00000 0.50007 49 2PY 0.00000 0.00000 0.00000 0.50007 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.60309 51 3S -0.03326 0.33382 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.13181 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.13181 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.20259 55 4XX -0.00065 -0.00515 0.00000 0.00000 0.00000 56 4YY -0.00065 -0.00515 0.00000 0.00000 0.00000 57 4ZZ -0.00064 -0.00615 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 3S 0.48850 52 3PX 0.00000 0.12919 53 3PY 0.00000 0.00000 0.12919 54 3PZ 0.00000 0.00000 0.00000 0.25349 55 4XX -0.00518 0.00000 0.00000 0.00000 0.00067 56 4YY -0.00518 0.00000 0.00000 0.00000 -0.00002 57 4ZZ -0.00764 0.00000 0.00000 0.00000 0.00009 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 4YY 0.00067 57 4ZZ 0.00009 0.00051 58 4XY 0.00000 0.00000 0.00049 59 4XZ 0.00000 0.00000 0.00000 0.00126 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00126 Gross orbital populations: 1 1 1 H 1S 0.50808 2 2S 0.16569 3 3PX 0.01324 4 3PY 0.00416 5 3PZ 0.00657 6 2 H 1S 0.50808 7 2S 0.16569 8 3PX 0.00643 9 3PY 0.01097 10 3PZ 0.00657 11 3 H 1S 0.50808 12 2S 0.16569 13 3PX 0.00643 14 3PY 0.01097 15 3PZ 0.00657 16 4 H 1S 0.52254 17 2S 0.58880 18 3PX 0.00364 19 3PY 0.00108 20 3PZ 0.00090 21 5 H 1S 0.52254 22 2S 0.58880 23 3PX 0.00172 24 3PY 0.00300 25 3PZ 0.00090 26 6 H 1S 0.52254 27 2S 0.58880 28 3PX 0.00172 29 3PY 0.00300 30 3PZ 0.00090 31 7 B 1S 1.99158 32 2S 0.51488 33 2PX 0.60247 34 2PY 0.60247 35 2PZ 0.31535 36 3S 0.33489 37 3PX 0.25526 38 3PY 0.25526 39 3PZ 0.04273 40 4XX 0.01262 41 4YY 0.01262 42 4ZZ 0.00904 43 4XY 0.00958 44 4XZ 0.00280 45 4YZ 0.00280 46 8 N 1S 1.99170 47 2S 0.78804 48 2PX 0.80882 49 2PY 0.80882 50 2PZ 0.92307 51 3S 0.84742 52 3PX 0.43253 53 3PY 0.43253 54 3PZ 0.57283 55 4XX -0.01099 56 4YY -0.01099 57 4ZZ -0.01310 58 4XY 0.00459 59 4XZ 0.00812 60 4YZ 0.00812 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418973 -0.021361 -0.021361 0.003403 -0.001440 -0.001440 2 H -0.021361 0.418973 -0.021361 -0.001440 -0.001440 0.003403 3 H -0.021361 -0.021361 0.418973 -0.001440 0.003403 -0.001440 4 H 0.003403 -0.001440 -0.001440 0.766692 -0.020038 -0.020038 5 H -0.001440 -0.001440 0.003403 -0.020038 0.766692 -0.020038 6 H -0.001440 0.003403 -0.001440 -0.020038 -0.020038 0.766692 7 B -0.017542 -0.017542 -0.017542 0.417378 0.417378 0.417378 8 N 0.338512 0.338512 0.338512 -0.027563 -0.027563 -0.027563 7 8 1 H -0.017542 0.338512 2 H -0.017542 0.338512 3 H -0.017542 0.338512 4 H 0.417378 -0.027563 5 H 0.417378 -0.027563 6 H 0.417378 -0.027563 7 B 3.581981 0.182896 8 N 0.182896 6.475781 Mulliken charges: 1 1 H 0.302256 2 H 0.302256 3 H 0.302256 4 H -0.116953 5 H -0.116953 6 H -0.116953 7 B 0.035616 8 N -0.591523 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315244 8 N 0.315244 APT charges: 1 1 H 0.180587 2 H 0.180591 3 H 0.180591 4 H -0.235338 5 H -0.235340 6 H -0.235340 7 B 0.527538 8 N -0.363293 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 B -0.178479 8 N 0.178475 Electronic spatial extent (au): = 117.9286 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5644 Tot= 5.5644 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5738 YY= -15.5738 ZZ= -16.1070 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1777 YY= 0.1777 ZZ= -0.3555 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5913 YYY= 0.0000 ZZZ= 18.3874 XYY= -1.5913 XXY= 0.0000 XXZ= 8.1062 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1062 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2854 YYYY= -34.2854 ZZZZ= -106.6899 XXXY= 0.0000 XXXZ= 0.7838 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4285 XXZZ= -23.5166 YYZZ= -23.5166 XXYZ= 0.0000 YYXZ= -0.7838 ZZXY= 0.0000 N-N= 4.044012692805D+01 E-N=-2.729679525243D+02 KE= 8.236779329064D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.413393 21.956800 2 O -6.674551 10.799428 3 O -0.947425 1.854170 4 O -0.547863 1.348008 5 O -0.547863 1.348009 6 O -0.503806 1.216588 7 O -0.346819 1.214168 8 O -0.267014 0.723362 9 O -0.267014 0.723363 10 V 0.028151 1.063391 11 V 0.105841 1.056037 12 V 0.105841 1.056035 13 V 0.185716 1.078642 14 V 0.220700 0.666443 15 V 0.220703 0.666443 16 V 0.249664 1.207271 17 V 0.454970 1.389546 18 V 0.454970 1.389545 19 V 0.478585 1.641645 20 V 0.652913 1.724191 21 V 0.652916 1.724184 22 V 0.668634 2.060925 23 V 0.788825 2.228047 24 V 0.801394 2.818118 25 V 0.801394 2.818113 26 V 0.887404 2.303145 27 V 0.956661 2.076420 28 V 0.956662 2.076419 29 V 0.999627 2.325679 30 V 1.184971 2.115866 31 V 1.184971 2.115866 32 V 1.441594 2.589064 33 V 1.549086 2.505773 34 V 1.549087 2.505772 35 V 1.660915 2.852109 36 V 1.760980 2.730381 37 V 1.760980 2.730381 38 V 2.005229 2.906652 39 V 2.086579 2.772367 40 V 2.181092 3.442178 41 V 2.181094 3.442177 42 V 2.270435 3.109637 43 V 2.270437 3.109637 44 V 2.294477 3.614856 45 V 2.443323 3.302004 46 V 2.443324 3.302004 47 V 2.448095 3.174586 48 V 2.691960 3.490582 49 V 2.691960 3.490583 50 V 2.724663 3.722195 51 V 2.906675 3.974343 52 V 2.906675 3.974344 53 V 3.040788 4.392302 54 V 3.163666 5.630403 55 V 3.219141 4.594353 56 V 3.219142 4.594352 57 V 3.401993 5.212876 58 V 3.401995 5.212876 59 V 3.636946 7.739470 60 V 4.113496 9.217215 Total kinetic energy from orbitals= 8.236779329064D+01 Exact polarizability: 24.102 0.000 24.103 0.000 0.000 22.948 Approx polarizability: 31.234 0.000 31.234 0.000 0.000 26.335 ******************************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: NH3BH3 Frequencies and MO 2 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 H 1 S Val( 1S) 0.56153 0.09986 2 H 1 S Ryd( 2S) 0.00110 0.55195 3 H 1 px Ryd( 2p) 0.00056 2.91485 4 H 1 py Ryd( 2p) 0.00022 2.29802 5 H 1 pz Ryd( 2p) 0.00031 2.37512 6 H 2 S Val( 1S) 0.56153 0.09986 7 H 2 S Ryd( 2S) 0.00110 0.55195 8 H 2 px Ryd( 2p) 0.00031 2.45223 9 H 2 py Ryd( 2p) 0.00048 2.76064 10 H 2 pz Ryd( 2p) 0.00031 2.37512 11 H 3 S Val( 1S) 0.56153 0.09986 12 H 3 S Ryd( 2S) 0.00110 0.55195 13 H 3 px Ryd( 2p) 0.00031 2.45223 14 H 3 py Ryd( 2p) 0.00048 2.76064 15 H 3 pz Ryd( 2p) 0.00031 2.37512 16 H 4 S Val( 1S) 1.05826 0.04400 17 H 4 S Ryd( 2S) 0.00014 0.80211 18 H 4 px Ryd( 2p) 0.00029 2.90419 19 H 4 py Ryd( 2p) 0.00001 2.33179 20 H 4 pz Ryd( 2p) 0.00008 2.33632 21 H 5 S Val( 1S) 1.05826 0.04400 22 H 5 S Ryd( 2S) 0.00014 0.80211 23 H 5 px Ryd( 2p) 0.00008 2.47489 24 H 5 py Ryd( 2p) 0.00022 2.76109 25 H 5 pz Ryd( 2p) 0.00008 2.33632 26 H 6 S Val( 1S) 1.05826 0.04400 27 H 6 S Ryd( 2S) 0.00014 0.80211 28 H 6 px Ryd( 2p) 0.00008 2.47489 29 H 6 py Ryd( 2p) 0.00022 2.76109 30 H 6 pz Ryd( 2p) 0.00008 2.33632 31 B 7 S Cor( 1S) 1.99948 -6.58887 32 B 7 S Val( 2S) 0.85086 0.04304 33 B 7 S Ryd( 3S) 0.00019 0.80506 34 B 7 S Ryd( 4S) 0.00001 3.57308 35 B 7 px Val( 2p) 0.95399 0.11564 36 B 7 px Ryd( 3p) 0.00097 0.44946 37 B 7 py Val( 2p) 0.95399 0.11564 38 B 7 py Ryd( 3p) 0.00097 0.44947 39 B 7 pz Val( 2p) 0.40531 0.09581 40 B 7 pz Ryd( 3p) 0.00133 0.48330 41 B 7 dxy Ryd( 3d) 0.00093 1.98484 42 B 7 dxz Ryd( 3d) 0.00008 1.70354 43 B 7 dyz Ryd( 3d) 0.00008 1.70354 44 B 7 dx2y2 Ryd( 3d) 0.00093 1.98484 45 B 7 dz2 Ryd( 3d) 0.00143 1.93903 46 N 8 S Cor( 1S) 1.99973 -14.26082 47 N 8 S Val( 2S) 1.43840 -0.67180 48 N 8 S Ryd( 3S) 0.00104 1.39034 49 N 8 S Ryd( 4S) 0.00000 3.83683 50 N 8 px Val( 2p) 1.44428 -0.27992 51 N 8 px Ryd( 3p) 0.00046 0.76245 52 N 8 py Val( 2p) 1.44428 -0.27992 53 N 8 py Ryd( 3p) 0.00046 0.76246 54 N 8 pz Val( 2p) 1.62708 -0.30115 55 N 8 pz Ryd( 3p) 0.00337 0.79996 56 N 8 dxy Ryd( 3d) 0.00029 2.38746 57 N 8 dxz Ryd( 3d) 0.00111 2.16266 58 N 8 dyz Ryd( 3d) 0.00111 2.16266 59 N 8 dx2y2 Ryd( 3d) 0.00029 2.38747 60 N 8 dz2 Ryd( 3d) 0.00004 2.30089 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 0.43628 0.00000 0.56153 0.00219 0.56372 H 2 0.43628 0.00000 0.56153 0.00219 0.56372 H 3 0.43628 0.00000 0.56153 0.00219 0.56372 H 4 -0.05878 0.00000 1.05826 0.00052 1.05878 H 5 -0.05878 0.00000 1.05826 0.00052 1.05878 H 6 -0.05878 0.00000 1.05826 0.00052 1.05878 B 7 -0.17054 1.99948 3.16415 0.00692 5.17054 N 8 -0.96195 1.99973 5.95404 0.00819 7.96195 ======================================================================= * Total * 0.00000 3.99921 13.97756 0.02323 18.00000 Natural Population -------------------------------------------------------- Core 3.99921 ( 99.9802% of 4) Valence 13.97756 ( 99.8397% of 14) Natural Minimal Basis 17.97677 ( 99.8709% of 18) Natural Rydberg Basis 0.02323 ( 0.1291% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 0.56) H 2 1S( 0.56) H 3 1S( 0.56) H 4 1S( 1.06) H 5 1S( 1.06) H 6 1S( 1.06) B 7 [core]2S( 0.85)2p( 2.31) N 8 [core]2S( 1.44)2p( 4.52) 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 17.95498 0.04502 2 7 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99920 ( 99.980% of 4) Valence Lewis 13.95577 ( 99.684% of 14) ================== ============================ Total Lewis 17.95498 ( 99.750% of 18) ----------------------------------------------------- Valence non-Lewis 0.03581 ( 0.199% of 18) Rydberg non-Lewis 0.00921 ( 0.051% of 18) ================== ============================ Total non-Lewis 0.04502 ( 0.250% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99648) BD ( 1) H 1 - N 8 ( 27.86%) 0.5278* H 1 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0312 0.0000 -0.0049 ( 72.14%) 0.8493* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.8160 0.0146 0.0000 0.0000 0.3435 0.0045 0.0000 0.0199 0.0000 0.0114 -0.0021 2. (1.99648) BD ( 1) H 2 - N 8 ( 27.86%) 0.5278* H 2 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0156 -0.0270 -0.0049 ( 72.14%) 0.8493* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 -0.4080 -0.0073 0.7067 0.0126 0.3435 0.0045 -0.0098 -0.0099 0.0172 -0.0057 -0.0021 3. (1.99648) BD ( 1) H 3 - N 8 ( 27.86%) 0.5278* H 3 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0156 0.0270 -0.0049 ( 72.14%) 0.8493* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 -0.4080 -0.0073 -0.7067 -0.0126 0.3435 0.0045 0.0098 -0.0099 -0.0172 -0.0057 -0.0021 4. (1.99084) BD ( 1) H 4 - B 7 ( 53.13%) 0.7289* H 4 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0162 0.0000 0.0080 ( 46.87%) 0.6847* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 -0.8161 0.0070 0.0000 0.0000 -0.2260 -0.0155 0.0000 0.0040 0.0000 0.0253 -0.0157 5. (1.99084) BD ( 1) H 5 - B 7 ( 53.13%) 0.7289* H 5 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0081 -0.0140 0.0080 ( 46.87%) 0.6847* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 0.4080 -0.0035 0.7067 -0.0060 -0.2260 -0.0155 0.0219 -0.0020 -0.0034 -0.0127 -0.0157 6. (1.99084) BD ( 1) H 6 - B 7 ( 53.13%) 0.7289* H 6 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0081 0.0140 0.0080 ( 46.87%) 0.6847* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 0.4080 -0.0035 -0.7067 0.0060 -0.2260 -0.0155 -0.0219 -0.0020 0.0034 -0.0127 -0.0157 7. (1.99380) BD ( 1) B 7 - N 8 ( 18.12%) 0.4256* B 7 s( 15.49%)p 5.44( 84.26%)d 0.02( 0.26%) -0.0001 -0.3930 0.0205 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.9175 -0.0261 0.0000 0.0000 0.0000 0.0000 -0.0507 ( 81.88%) 0.9049* N 8 s( 35.34%)p 1.83( 64.66%)d 0.00( 0.00%) -0.0001 -0.5943 -0.0161 -0.0003 0.0000 0.0000 0.0000 0.0000 0.8029 -0.0434 0.0000 0.0000 0.0000 0.0000 0.0024 8. (1.99947) CR ( 1) B 7 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 8 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. (0.00119) RY*( 1) H 1 s( 91.18%)p 0.10( 8.82%) 0.0016 0.9549 -0.0415 0.0000 0.2941 11. (0.00022) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 12. (0.00021) RY*( 3) H 1 s( 8.82%)p10.34( 91.18%) 0.0002 0.2970 0.1386 0.0000 -0.9448 13. (0.00001) RY*( 4) H 1 s( 0.10%)p99.99( 99.90%) 14. (0.00119) RY*( 1) H 2 s( 91.18%)p 0.10( 8.82%) 0.0016 0.9549 0.0208 -0.0360 0.2941 15. (0.00022) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.8660 0.5000 0.0000 16. (0.00021) RY*( 3) H 2 s( 8.82%)p10.34( 91.18%) 0.0002 0.2970 -0.0693 0.1200 -0.9448 17. (0.00001) RY*( 4) H 2 s( 0.10%)p99.99( 99.90%) 18. (0.00119) RY*( 1) H 3 s( 91.18%)p 0.10( 8.82%) 0.0016 0.9549 0.0208 0.0360 0.2941 19. (0.00022) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.8660 -0.5000 0.0000 20. (0.00021) RY*( 3) H 3 s( 8.82%)p10.34( 91.18%) 0.0002 0.2970 -0.0693 -0.1200 -0.9448 21. (0.00001) RY*( 4) H 3 s( 0.10%)p99.99( 99.90%) 22. (0.00014) RY*( 1) H 4 s( 97.96%)p 0.02( 2.04%) -0.0007 0.9897 -0.0347 0.0000 0.1387 23. (0.00001) RY*( 2) H 4 s( 0.14%)p99.99( 99.86%) 24. (0.00001) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 25. (0.00001) RY*( 4) H 4 s( 1.93%)p50.77( 98.07%) 26. (0.00014) RY*( 1) H 5 s( 97.96%)p 0.02( 2.04%) -0.0007 0.9897 0.0173 0.0300 0.1387 27. (0.00001) RY*( 2) H 5 s( 0.04%)p99.99( 99.96%) 28. (0.00001) RY*( 3) H 5 s( 0.11%)p99.99( 99.89%) 29. (0.00001) RY*( 4) H 5 s( 1.93%)p50.77( 98.07%) 30. (0.00014) RY*( 1) H 6 s( 97.96%)p 0.02( 2.04%) -0.0007 0.9897 0.0173 -0.0300 0.1387 31. (0.00001) RY*( 2) H 6 s( 0.04%)p99.99( 99.96%) 32. (0.00001) RY*( 3) H 6 s( 0.11%)p99.99( 99.89%) 33. (0.00001) RY*( 4) H 6 s( 1.93%)p50.77( 98.07%) 34. (0.00100) RY*( 1) B 7 s( 0.00%)p 1.00( 92.45%)d 0.08( 7.55%) 0.0000 0.0000 0.0000 0.0000 0.0133 0.9614 0.0000 0.0000 0.0000 0.0000 0.0000 0.2437 0.0000 0.1269 0.0000 35. (0.00100) RY*( 2) B 7 s( 0.00%)p 1.00( 92.45%)d 0.08( 7.55%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0133 0.9614 0.0000 0.0000 -0.1269 0.0000 0.2437 0.0000 0.0000 36. (0.00067) RY*( 3) B 7 s( 1.84%)p50.78( 93.54%)d 2.51( 4.62%) 0.0000 0.0148 -0.0565 0.1225 0.0000 0.0000 0.0000 0.0000 -0.0470 0.9660 0.0000 0.0000 0.0000 0.0000 0.2149 37. (0.00002) RY*( 4) B 7 s( 98.99%)p 0.00( 0.14%)d 0.01( 0.87%) 38. (0.00000) RY*( 5) B 7 s( 98.40%)p 0.02( 1.60%)d 0.00( 0.00%) 39. (0.00000) RY*( 6) B 7 s( 0.00%)p 1.00( 1.81%)d54.32( 98.19%) 40. (0.00000) RY*( 7) B 7 s( 0.00%)p 1.00( 6.04%)d15.56( 93.96%) 41. (0.00000) RY*( 8) B 7 s( 0.00%)p 1.00( 5.84%)d16.13( 94.16%) 42. (0.00000) RY*( 9) B 7 s( 0.00%)p 1.00( 1.61%)d61.18( 98.39%) 43. (0.00000) RY*(10) B 7 s( 0.75%)p 6.79( 5.07%)d99.99( 94.18%) 44. (0.00048) RY*( 1) N 8 s( 59.91%)p 0.63( 37.73%)d 0.04( 2.36%) 0.0000 -0.0191 0.7731 -0.0317 0.0000 0.0000 0.0000 0.0000 0.0350 0.6133 0.0000 0.0000 0.0000 0.0000 -0.1536 45. (0.00032) RY*( 2) N 8 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 0.0000 0.0000 0.0000 0.0000 0.9734 0.0000 0.2205 0.0000 46. (0.00032) RY*( 3) N 8 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0258 -0.0560 0.0000 0.0000 -0.2205 0.0000 0.9734 0.0000 0.0000 47. (0.00003) RY*( 4) N 8 s( 38.62%)p 1.59( 61.31%)d 0.00( 0.07%) 48. (0.00000) RY*( 5) N 8 s( 99.67%)p 0.00( 0.32%)d 0.00( 0.00%) 49. (0.00000) RY*( 6) N 8 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 50. (0.00000) RY*( 7) N 8 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 51. (0.00000) RY*( 8) N 8 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 52. (0.00000) RY*( 9) N 8 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 53. (0.00000) RY*(10) N 8 s( 1.86%)p 0.31( 0.57%)d52.59( 97.57%) 54. (0.00813) BD*( 1) H 1 - N 8 ( 72.14%) 0.8493* H 1 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0312 0.0000 -0.0049 ( 27.86%) -0.5278* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.8160 0.0146 0.0000 0.0000 0.3435 0.0045 0.0000 0.0199 0.0000 0.0114 -0.0021 55. (0.00813) BD*( 1) H 2 - N 8 ( 72.14%) 0.8493* H 2 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0156 -0.0270 -0.0049 ( 27.86%) -0.5278* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 -0.4080 -0.0073 0.7067 0.0126 0.3435 0.0045 -0.0098 -0.0099 0.0172 -0.0057 -0.0021 56. (0.00813) BD*( 1) H 3 - N 8 ( 72.14%) 0.8493* H 3 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0156 0.0270 -0.0049 ( 27.86%) -0.5278* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 -0.4080 -0.0073 -0.7067 -0.0126 0.3435 0.0045 0.0098 -0.0099 -0.0172 -0.0057 -0.0021 57. (0.00206) BD*( 1) H 4 - B 7 ( 46.87%) 0.6847* H 4 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 -0.0162 0.0000 -0.0080 ( 53.13%) -0.7289* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) 0.0001 -0.5308 -0.0027 0.0000 0.8161 -0.0070 0.0000 0.0000 0.2260 0.0155 0.0000 -0.0040 0.0000 -0.0253 0.0157 58. (0.00206) BD*( 1) H 5 - B 7 ( 46.87%) 0.6847* H 5 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0081 0.0140 -0.0080 ( 53.13%) -0.7289* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) 0.0001 -0.5308 -0.0027 0.0000 -0.4080 0.0035 -0.7067 0.0060 0.2260 0.0155 -0.0219 0.0020 0.0034 0.0127 0.0157 59. (0.00206) BD*( 1) H 6 - B 7 ( 46.87%) 0.6847* H 6 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0081 -0.0140 -0.0080 ( 53.13%) -0.7289* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) 0.0001 -0.5308 -0.0027 0.0000 -0.4080 0.0035 0.7067 -0.0060 0.2260 0.0155 0.0219 0.0020 -0.0034 0.0127 0.0157 60. (0.00525) BD*( 1) B 7 - N 8 ( 81.88%) 0.9049* B 7 s( 15.49%)p 5.44( 84.26%)d 0.02( 0.26%) -0.0001 -0.3930 0.0205 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.9175 -0.0261 0.0000 0.0000 0.0000 0.0000 -0.0507 ( 18.12%) -0.4256* N 8 s( 35.34%)p 1.83( 64.66%)d 0.00( 0.00%) -0.0001 -0.5943 -0.0161 -0.0003 0.0000 0.0000 0.0000 0.0000 0.8029 -0.0434 0.0000 0.0000 0.0000 0.0000 0.0024 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) H 1 - N 8 111.0 180.0 -- -- -- 67.3 0.0 1.7 2. BD ( 1) H 2 - N 8 111.0 300.0 -- -- -- 67.3 120.0 1.7 3. BD ( 1) H 3 - N 8 111.0 60.0 -- -- -- 67.3 240.0 1.7 4. BD ( 1) H 4 - B 7 75.4 0.0 -- -- -- 106.6 180.0 2.0 5. BD ( 1) H 5 - B 7 75.4 240.0 -- -- -- 106.6 60.0 2.0 6. BD ( 1) H 6 - B 7 75.4 120.0 -- -- -- 106.6 300.0 2.0 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) H 1 - N 8 / 34. RY*( 1) B 7 0.52 1.22 0.023 1. BD ( 1) H 1 - N 8 / 60. BD*( 1) B 7 - N 8 0.81 0.94 0.025 2. BD ( 1) H 2 - N 8 / 60. BD*( 1) B 7 - N 8 0.81 0.94 0.025 3. BD ( 1) H 3 - N 8 / 60. BD*( 1) B 7 - N 8 0.81 0.94 0.025 4. BD ( 1) H 4 - B 7 / 54. BD*( 1) H 1 - N 8 2.15 0.76 0.036 4. BD ( 1) H 4 - B 7 / 60. BD*( 1) B 7 - N 8 0.54 0.61 0.016 5. BD ( 1) H 5 - B 7 / 56. BD*( 1) H 3 - N 8 2.15 0.76 0.036 5. BD ( 1) H 5 - B 7 / 60. BD*( 1) B 7 - N 8 0.54 0.61 0.016 6. BD ( 1) H 6 - B 7 / 55. BD*( 1) H 2 - N 8 2.15 0.76 0.036 6. BD ( 1) H 6 - B 7 / 60. BD*( 1) B 7 - N 8 0.54 0.61 0.016 7. BD ( 1) B 7 - N 8 / 10. RY*( 1) H 1 0.73 1.32 0.028 7. BD ( 1) B 7 - N 8 / 14. RY*( 1) H 2 0.73 1.32 0.028 7. BD ( 1) B 7 - N 8 / 18. RY*( 1) H 3 0.73 1.32 0.028 7. BD ( 1) B 7 - N 8 / 54. BD*( 1) H 1 - N 8 1.47 1.02 0.035 7. BD ( 1) B 7 - N 8 / 55. BD*( 1) H 2 - N 8 1.47 1.02 0.035 7. BD ( 1) B 7 - N 8 / 56. BD*( 1) H 3 - N 8 1.47 1.02 0.035 8. CR ( 1) B 7 / 60. BD*( 1) B 7 - N 8 1.02 6.86 0.075 9. CR ( 1) N 8 / 36. RY*( 3) B 7 0.92 14.87 0.104 9. CR ( 1) N 8 / 60. BD*( 1) B 7 - N 8 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) H 1 - N 8 1.99648 -0.67481 60(g),34(v) 2. BD ( 1) H 2 - N 8 1.99648 -0.67481 60(g) 3. BD ( 1) H 3 - N 8 1.99648 -0.67481 60(g) 4. BD ( 1) H 4 - B 7 1.99084 -0.33985 54(v),60(g) 5. BD ( 1) H 5 - B 7 1.99084 -0.33985 56(v),60(g) 6. BD ( 1) H 6 - B 7 1.99084 -0.33985 55(v),60(g) 7. BD ( 1) B 7 - N 8 1.99380 -0.59797 54(g),55(g),56(g),10(v) 14(v),18(v) 8. CR ( 1) B 7 1.99947 -6.58894 60(g) 9. CR ( 1) N 8 1.99973 -14.26069 36(v),60(g) 10. RY*( 1) H 1 0.00119 0.71990 11. RY*( 2) H 1 0.00022 2.29802 12. RY*( 3) H 1 0.00021 2.15152 13. RY*( 4) H 1 0.00001 2.96036 14. RY*( 1) H 2 0.00119 0.71990 15. RY*( 2) H 2 0.00022 2.29802 16. RY*( 3) H 2 0.00021 2.15152 17. RY*( 4) H 2 0.00001 2.96036 18. RY*( 1) H 3 0.00119 0.71990 19. RY*( 2) H 3 0.00022 2.29802 20. RY*( 3) H 3 0.00021 2.15152 21. RY*( 4) H 3 0.00001 2.96036 22. RY*( 1) H 4 0.00014 0.83246 23. RY*( 2) H 4 0.00001 2.90659 24. RY*( 3) H 4 0.00001 2.33179 25. RY*( 4) H 4 0.00001 2.30137 26. RY*( 1) H 5 0.00014 0.83246 27. RY*( 2) H 5 0.00001 2.47533 28. RY*( 3) H 5 0.00001 2.76305 29. RY*( 4) H 5 0.00001 2.30137 30. RY*( 1) H 6 0.00014 0.83246 31. RY*( 2) H 6 0.00001 2.47533 32. RY*( 3) H 6 0.00001 2.76305 33. RY*( 4) H 6 0.00001 2.30137 34. RY*( 1) B 7 0.00100 0.54818 35. RY*( 2) B 7 0.00100 0.54818 36. RY*( 3) B 7 0.00067 0.60746 37. RY*( 4) B 7 0.00002 0.82439 38. RY*( 5) B 7 0.00000 3.51438 39. RY*( 6) B 7 0.00000 1.95252 40. RY*( 7) B 7 0.00000 1.63822 41. RY*( 8) B 7 0.00000 1.63091 42. RY*( 9) B 7 0.00000 1.94520 43. RY*( 10) B 7 0.00000 1.83598 44. RY*( 1) N 8 0.00048 1.25783 45. RY*( 2) N 8 0.00032 2.28908 46. RY*( 3) N 8 0.00032 2.28907 47. RY*( 4) N 8 0.00003 0.95490 48. RY*( 5) N 8 0.00000 3.82326 49. RY*( 6) N 8 0.00000 2.25300 50. RY*( 7) N 8 0.00000 0.76434 51. RY*( 8) N 8 0.00000 0.76435 52. RY*( 9) N 8 0.00000 2.25300 53. RY*( 10) N 8 0.00000 2.29905 54. BD*( 1) H 1 - N 8 0.00813 0.41817 55. BD*( 1) H 2 - N 8 0.00813 0.41817 56. BD*( 1) H 3 - N 8 0.00813 0.41817 57. BD*( 1) H 4 - B 7 0.00206 0.48721 58. BD*( 1) H 5 - B 7 0.00206 0.48721 59. BD*( 1) H 6 - B 7 0.00206 0.48721 60. BD*( 1) B 7 - N 8 0.00525 0.26768 ------------------------------- Total Lewis 17.95498 ( 99.7499%) Valence non-Lewis 0.03581 ( 0.1990%) Rydberg non-Lewis 0.00921 ( 0.0512%) ------------------------------- 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 --- -0.1066 -0.0697 -0.0073 15.5156 15.5300 19.3320 Low frequencies --- 263.8240 632.6555 639.3404 Diagonal vibrational polarizability: 2.5446237 2.5446357 5.0202597 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 -- 263.8035 632.6555 639.3402 Red. masses -- 1.0078 4.9971 1.0452 Frc consts -- 0.0413 1.1784 0.2517 IR Inten -- 0.0000 13.9954 3.5395 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.45 0.00 0.00 0.00 -0.36 0.00 0.21 0.00 2 1 -0.39 -0.22 0.00 0.00 0.00 -0.36 0.02 0.18 -0.51 3 1 0.39 -0.22 0.00 0.00 0.00 -0.36 -0.02 0.18 0.51 4 1 0.00 0.36 0.00 0.03 0.00 0.29 0.00 0.15 0.00 5 1 0.32 -0.18 0.00 -0.02 -0.03 0.29 -0.02 0.12 0.40 6 1 -0.32 -0.18 0.00 -0.02 0.03 0.29 0.02 0.12 -0.40 7 5 0.00 0.00 0.00 0.00 0.00 0.48 0.00 -0.03 0.00 8 7 0.00 0.00 0.00 0.00 0.00 -0.36 0.00 -0.05 0.00 4 5 6 E E E Frequencies -- 639.3418 1069.2360 1069.2363 Red. masses -- 1.0452 1.3347 1.3347 Frc consts -- 0.2517 0.8990 0.8990 IR Inten -- 3.5420 40.5437 40.5411 Atom AN X Y Z X Y Z X Y Z 1 1 -0.17 0.00 0.59 0.00 0.13 0.00 0.07 0.00 -0.45 2 1 -0.20 -0.02 -0.29 0.03 0.08 -0.39 0.11 0.03 0.22 3 1 -0.20 0.02 -0.29 -0.03 0.08 0.39 0.11 -0.03 0.22 4 1 -0.11 0.00 0.46 0.00 -0.17 0.00 -0.04 0.00 0.63 5 1 -0.14 0.02 -0.23 0.06 -0.07 -0.54 -0.14 0.06 -0.32 6 1 -0.14 -0.02 -0.23 -0.06 -0.07 0.55 -0.14 -0.06 -0.31 7 5 0.03 0.00 0.00 0.00 0.14 0.00 0.14 0.00 0.00 8 7 0.05 0.00 0.00 0.00 -0.11 0.00 -0.11 0.00 0.00 7 8 9 A E E Frequencies -- 1196.3990 1203.3530 1203.3535 Red. masses -- 1.1452 1.0608 1.0608 Frc consts -- 0.9658 0.9050 0.9050 IR Inten -- 108.9544 3.4719 3.4727 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 -0.02 2 1 0.00 0.00 -0.02 -0.01 0.00 -0.02 -0.01 -0.01 0.01 3 1 0.00 0.00 -0.02 0.01 0.00 0.02 -0.01 0.01 0.01 4 1 -0.17 0.00 0.55 0.00 0.75 0.00 -0.13 0.00 0.28 5 1 0.09 0.15 0.55 -0.38 0.09 -0.24 0.53 -0.38 -0.14 6 1 0.09 -0.15 0.55 0.38 0.09 0.24 0.53 0.38 -0.14 7 5 0.00 0.00 -0.11 0.00 -0.07 0.00 -0.07 0.00 0.00 8 7 0.00 0.00 -0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 10 11 12 A E E Frequencies -- 1329.8731 1676.5183 1676.5184 Red. masses -- 1.1793 1.0555 1.0555 Frc consts -- 1.2288 1.7479 1.7479 IR Inten -- 113.6367 27.5415 27.5415 Atom AN X Y Z X Y Z X Y Z 1 1 -0.21 0.00 0.53 0.00 0.75 0.00 -0.15 0.00 0.29 2 1 0.11 -0.18 0.53 0.39 0.08 0.25 0.52 0.39 -0.14 3 1 0.11 0.18 0.53 -0.39 0.08 -0.25 0.52 -0.39 -0.14 4 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 -0.01 5 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 -0.01 0.01 6 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.01 0.01 7 5 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 8 7 0.00 0.00 -0.11 0.00 -0.06 0.00 -0.06 0.00 0.00 13 14 15 A E E Frequencies -- 2472.0255 2532.2505 2532.2510 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6790 4.2224 4.2224 IR Inten -- 67.2241 231.2290 231.1995 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 2 1 0.00 0.00 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 3 1 0.00 0.00 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 4 1 0.56 0.00 0.15 0.00 0.01 0.00 0.78 0.00 0.21 5 1 -0.28 -0.48 0.15 -0.35 -0.58 0.19 0.18 0.35 -0.11 6 1 -0.28 0.48 0.15 0.35 -0.58 -0.19 0.18 -0.35 -0.11 7 5 0.00 0.00 -0.04 0.00 0.10 0.00 -0.10 0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A E E Frequencies -- 3463.6070 3580.5050 3580.5054 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2591 8.2489 8.2489 IR Inten -- 2.5078 27.9194 27.9195 Atom AN X Y Z X Y Z X Y Z 1 1 0.55 0.00 0.18 0.76 0.00 0.28 0.00 -0.02 0.00 2 1 -0.27 0.47 0.18 0.18 -0.34 -0.14 -0.34 0.57 0.25 3 1 -0.27 -0.47 0.18 0.18 0.34 -0.14 0.34 0.57 -0.25 4 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 7 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 -0.04 -0.08 0.00 0.00 0.00 -0.08 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 5 and mass 11.00931 Atom 8 has atomic number 7 and mass 14.00307 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.55692 103.10881 103.10881 X 0.00000 -0.11455 0.99342 Y 0.00000 0.99342 0.11455 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 3.52706 0.84002 0.84002 Rotational constants (GHZ): 73.49216 17.50327 17.50327 Zero-point vibrational energy 183990.3 (Joules/Mol) 43.97473 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 379.55 910.25 919.87 919.87 1538.39 (Kelvin) 1538.39 1721.35 1731.35 1731.36 1913.39 2412.13 2412.13 3556.69 3643.34 3643.34 4983.35 5151.54 5151.54 Zero-point correction= 0.070078 (Hartree/Particle) Thermal correction to Energy= 0.073921 Thermal correction to Enthalpy= 0.074865 Thermal correction to Gibbs Free Energy= 0.047615 Sum of electronic and zero-point Energies= -83.154612 Sum of electronic and thermal Energies= -83.150769 Sum of electronic and thermal Enthalpies= -83.149825 Sum of electronic and thermal Free Energies= -83.177075 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.386 12.010 57.352 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 18.013 Vibrational 44.609 6.048 3.107 Vibration 1 0.670 1.739 1.636 Q Log10(Q) Ln(Q) Total Bot 0.125444D-21 -21.901550 -50.430183 Total V=0 0.214840D+11 10.332114 23.790573 Vib (Bot) 0.956310D-32 -32.019401 -73.727396 Vib (Bot) 1 0.734889D+00 -0.133778 -0.308036 Vib (V=0) 0.163781D+01 0.214263 0.493359 Vib (V=0) 1 0.138885D+01 0.142657 0.328479 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.192800D+04 3.285108 7.564240 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000360 -0.000024276 -0.000031219 2 1 0.000020998 0.000011768 -0.000031022 3 1 -0.000020638 0.000012392 -0.000031022 4 1 0.000001341 -0.000000135 -0.000000398 5 1 -0.000001138 -0.000001078 -0.000000443 6 1 -0.000000203 0.000001246 -0.000000443 7 5 0.000000000 0.000000049 0.000037267 8 7 0.000000000 0.000000033 0.000057281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057281 RMS 0.000019710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00265 0.01760 0.01760 0.04249 0.05833 Eigenvalues --- 0.05833 0.08908 0.08908 0.12360 0.14027 Eigenvalues --- 0.14027 0.19829 0.30462 0.50875 0.50875 Eigenvalues --- 0.61221 0.94751 0.94752 Angle between quadratic step and forces= 59.00 degrees. ClnCor: largest displacement from symmetrization is 4.58D-06 for atom 6. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.22D-16 for atom 2. TrRot= 0.000000 0.000000 0.000044 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 0.00016 0.00016 0.00016 Y1 1.79649 -0.00002 0.00000 0.00004 0.00004 1.79654 Z1 2.07243 -0.00003 0.00000 -0.00037 -0.00032 2.07211 X2 -1.55581 0.00002 0.00000 -0.00012 -0.00012 -1.55593 Y2 -0.89825 0.00001 0.00000 0.00012 0.00012 -0.89813 Z2 2.07243 -0.00003 0.00000 -0.00037 -0.00032 2.07211 X3 1.55581 -0.00002 0.00000 -0.00005 -0.00005 1.55576 Y3 -0.89825 0.00001 0.00000 -0.00016 -0.00016 -0.89841 Z3 2.07243 -0.00003 0.00000 -0.00037 -0.00032 2.07211 X4 0.00000 0.00000 0.00000 0.00013 0.00013 0.00013 Y4 -2.21239 0.00000 0.00000 0.00002 0.00002 -2.21237 Z4 -2.34610 0.00000 0.00000 0.00016 0.00020 -2.34590 X5 -1.91599 0.00000 0.00000 -0.00005 -0.00005 -1.91604 Y5 1.10620 0.00000 0.00000 -0.00013 -0.00013 1.10607 Z5 -2.34610 0.00000 0.00000 0.00016 0.00020 -2.34590 X6 1.91599 0.00000 0.00000 -0.00008 -0.00008 1.91591 Y6 1.10620 0.00000 0.00000 0.00011 0.00011 1.10630 Z6 -2.34610 0.00000 0.00000 0.00016 0.00020 -2.34590 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z7 -1.77020 0.00004 0.00000 0.00028 0.00032 -1.76988 X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z8 1.38172 0.00006 0.00000 0.00000 0.00004 1.38176 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000321 0.001800 YES RMS Displacement 0.000168 0.001200 YES Predicted change in Energy=-2.060224D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-049|Freq|RB3LYP|6-31G(d,p)|B1H6N1|KK471 7|21-May-2019|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectiv ity||NH3BH3 Frequencies and MO 2||0,1|H,0.,0.950664,1.096683|H,-0.8232 991264,-0.4753319167,1.096683|H,0.8232991264,-0.4753319167,1.096683|H, 0.,-1.170749,-1.241505|H,-1.0138984236,0.5853745833,-1.241505|H,1.0138 984236,0.5853745833,-1.241505|B,0.,0.0000000556,-0.936751|N,0.,0.00000 00556,0.731175||Version=EM64W-G09RevD.01|State=1-A|HF=-83.2246905|RMSD =5.593e-009|RMSF=1.971e-005|ZeroPoint=0.0700782|Thermal=0.0739213|Dipo le=0.,0.,2.1892157|DipoleDeriv=0.2038155,-0.0000011,0.0000012,0.000000 1,0.171901,-0.0372498,-0.0000056,-0.0605568,0.1660437,0.1798792,-0.013 8183,0.0322569,-0.0138171,0.1958377,0.0186241,0.0524367,0.0302686,0.16 60557,0.17988,0.0138176,-0.0322581,0.0138188,0.1958369,0.0186221,-0.05 24311,0.0302782,0.1660557,-0.1045071,-0.0000049,-0.0000103,0.0000064,- 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34665,-0.00485502,-0.00233362,0.00134879,-0.00485502,-0.00000729,-0.04 143273,-0.04196263,-0.03588004,0.02072348,-0.04196170,0.03588733,0.020 71084,-0.04196170,0.,-0.00000074,0.19712919,-0.06393173,-0.00001226,0. 00000362,-0.29892980,-0.13566354,0.12146797,-0.29890806,0.13567666,-0. 12147158,0.00042246,0.00000016,-0.00000178,0.00038522,0.00002093,-0.02 206717,0.00038614,-0.00002220,0.02206895,-0.05337889,0.00000025,0.,0.7 1395445,-0.00001284,-0.37724743,-0.14026149,-0.13566387,-0.14225004,0. 07013353,0.13567585,-0.14227178,0.07012726,0.00000090,0.00037280,-0.02 548161,0.00002210,0.00041055,0.01274280,-0.00002189,0.00040963,0.01273 972,-0.00000025,-0.05337738,-0.00000287,0.,0.71395428,0.00000777,-0.11 184100,-0.08619405,0.09685327,0.05592694,-0.08619373,-0.09686104,0.055 91348,-0.08619373,0.00000149,-0.00156286,-0.01414341,-0.00135319,0.000 77919,-0.01414398,0.00135171,0.00078176,-0.01414398,0.,0.00000258,-0.0 5668037,0.,0.00000254,0.35769454||0.00000036,0.00002428,0.00003122,-0. 00002100,-0.00001177,0.00003102,0.00002064,-0.00001239,0.00003102,-0.0 0000134,0.00000013,0.00000040,0.00000114,0.00000108,0.00000044,0.00000 020,-0.00000125,0.00000044,0.,-0.00000005,-0.00003727,0.,-0.00000003,- 0.00005728|||@ I SUPPOSE A BABY LLAMA HAS A MMAMA AND A PPOPA. -- RICHARD AMOUR Job cpu time: 0 days 0 hours 0 minutes 32.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue May 21 16:04:58 2019.