Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6228. 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 09-May-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\caw116\InorganicCompLab0518\caw116_nh3bh3_opt_freq.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 frequency analysis ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. 0.73146 H 0. 0.95066 1.09679 H -0.8233 -0.47533 1.09679 B 0. 0. -0.93712 H -1.01384 0.58534 -1.24166 H 1.01384 0.58534 -1.24166 H 0. -1.17068 -1.24166 H 0.8233 -0.47533 1.09679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.731455 2 1 0 0.000000 0.950660 1.096794 3 1 0 -0.823295 -0.475330 1.096794 4 5 0 0.000000 0.000000 -0.937118 5 1 0 -1.013839 0.585340 -1.241658 6 1 0 1.013839 0.585340 -1.241658 7 1 0 0.000000 -1.170680 -1.241658 8 1 0 0.823295 -0.475330 1.096794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.018443 0.000000 3 H 1.018443 1.646591 0.000000 4 B 1.668573 2.245117 2.245117 0.000000 5 H 2.294268 2.574818 2.574818 1.209643 0.000000 6 H 2.294268 2.574818 3.157284 1.209643 2.027678 7 H 2.294268 3.157284 2.574817 1.209643 2.027677 8 H 1.018443 1.646591 1.646590 2.245117 3.157284 6 7 8 6 H 0.000000 7 H 2.027677 0.000000 8 H 2.574818 2.574817 0.000000 Stoichiometry BH6N Framework group C3V[C3(BN),3SGV(H2)] Deg. of freedom 5 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.731455 2 1 0 0.000000 0.950660 1.096794 3 1 0 -0.823296 -0.475330 1.096794 4 5 0 0.000000 0.000000 -0.937118 5 1 0 -1.013839 0.585340 -1.241658 6 1 0 1.013839 0.585340 -1.241658 7 1 0 0.000000 -1.170680 -1.241658 8 1 0 0.823296 -0.475330 1.096794 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4976059 17.4942236 17.4942236 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4356925878 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 1.10D-02 NBF= 40 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 40 20 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=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 (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=2591669. 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) = -83.2246911498 A.U. after 11 cycles NFock= 11 Conv=0.61D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=2562281. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 3.06D-15 6.67D-09 XBig12= 1.38D+01 1.88D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 3.06D-15 6.67D-09 XBig12= 2.34D-01 1.56D-01. 15 vectors produced by pass 2 Test12= 3.06D-15 6.67D-09 XBig12= 1.49D-03 1.59D-02. 15 vectors produced by pass 3 Test12= 3.06D-15 6.67D-09 XBig12= 6.33D-06 6.94D-04. 15 vectors produced by pass 4 Test12= 3.06D-15 6.67D-09 XBig12= 1.05D-08 3.71D-05. 6 vectors produced by pass 5 Test12= 3.06D-15 6.67D-09 XBig12= 7.21D-12 7.35D-07. 3 vectors produced by pass 6 Test12= 3.06D-15 6.67D-09 XBig12= 4.30D-15 1.68D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 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 (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.41333 -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 -- 0.65290 0.65290 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 -- 1.66065 1.76103 1.76103 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 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (A1)--O (E)--O (E)--O Eigenvalues -- -14.41333 -6.67457 -0.94737 -0.54784 -0.54784 1 1 N 1S 0.99264 -0.00011 -0.20477 0.00000 0.00000 2 2S 0.03475 0.00002 0.42799 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.49484 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.49484 5 2PZ 0.00085 0.00036 0.06398 0.00000 0.00000 6 3S 0.00450 0.00153 0.43477 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.25306 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.25306 9 3PZ -0.00033 -0.00171 0.02084 0.00000 0.00000 10 4XX -0.00828 -0.00020 -0.00880 0.00000 -0.01243 11 4YY -0.00828 -0.00020 -0.00880 0.00000 0.01243 12 4ZZ -0.00847 -0.00058 -0.00782 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 -0.01435 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.01946 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.01946 16 2 H 1S 0.00022 0.00012 0.13834 0.00000 0.27405 17 2S -0.00040 0.00134 0.01201 0.00000 0.15457 18 3PX 0.00000 0.00000 0.00000 0.01218 0.00000 19 3PY 0.00008 -0.00013 -0.01847 0.00000 -0.00935 20 3PZ 0.00003 -0.00023 -0.00528 0.00000 -0.00654 21 3 H 1S 0.00022 0.00012 0.13834 -0.23734 -0.13703 22 2S -0.00040 0.00134 0.01201 -0.13386 -0.07729 23 3PX -0.00007 0.00011 0.01599 -0.00397 -0.00932 24 3PY -0.00004 0.00007 0.00923 -0.00932 0.00679 25 3PZ 0.00003 -0.00023 -0.00528 0.00566 0.00327 26 4 B 1S -0.00001 0.99298 -0.02700 0.00000 0.00000 27 2S -0.00017 0.05631 0.03779 0.00000 0.00000 28 2PX 0.00000 0.00000 0.00000 0.04737 0.00000 29 2PY 0.00000 0.00000 0.00000 0.00000 0.04737 30 2PZ 0.00021 0.00146 0.04146 0.00000 0.00000 31 3S -0.00073 -0.02601 -0.01981 0.00000 0.00000 32 3PX 0.00000 0.00000 0.00000 -0.00180 0.00000 33 3PY 0.00000 0.00000 0.00000 0.00000 -0.00180 34 3PZ -0.00024 -0.00134 -0.00933 0.00000 0.00000 35 4XX 0.00000 -0.00921 -0.00342 0.00000 0.00079 36 4YY 0.00000 -0.00921 -0.00342 0.00000 -0.00079 37 4ZZ 0.00046 -0.00924 0.01342 0.00000 0.00000 38 4XY 0.00000 0.00000 0.00000 0.00091 0.00000 39 4XZ 0.00000 0.00000 0.00000 0.00729 0.00000 40 4YZ 0.00000 0.00000 0.00000 0.00000 0.00729 41 5 H 1S 0.00004 -0.00063 0.00783 -0.01748 0.01009 42 2S 0.00008 0.00507 0.00792 -0.01674 0.00967 43 3PX 0.00001 0.00026 0.00116 -0.00011 0.00059 44 3PY -0.00001 -0.00015 -0.00067 0.00059 0.00057 45 3PZ -0.00002 0.00009 0.00083 -0.00051 0.00030 46 6 H 1S 0.00004 -0.00063 0.00783 0.01748 0.01009 47 2S 0.00008 0.00507 0.00792 0.01674 0.00967 48 3PX -0.00001 -0.00026 -0.00116 -0.00011 -0.00059 49 3PY -0.00001 -0.00015 -0.00067 -0.00059 0.00057 50 3PZ -0.00002 0.00009 0.00083 0.00051 0.00030 51 7 H 1S 0.00004 -0.00063 0.00783 0.00000 -0.02018 52 2S 0.00008 0.00507 0.00792 0.00000 -0.01933 53 3PX 0.00000 0.00000 0.00000 0.00091 0.00000 54 3PY 0.00001 0.00030 0.00134 0.00000 -0.00044 55 3PZ -0.00002 0.00009 0.00083 0.00000 -0.00059 56 8 H 1S 0.00022 0.00012 0.13834 0.23734 -0.13703 57 2S -0.00040 0.00134 0.01201 0.13386 -0.07729 58 3PX 0.00007 -0.00011 -0.01599 -0.00397 0.00932 59 3PY -0.00004 0.00007 0.00923 0.00932 0.00679 60 3PZ 0.00003 -0.00023 -0.00528 -0.00566 0.00327 6 7 8 9 10 (A1)--O (A1)--O (E)--O (E)--O (A1)--V Eigenvalues -- -0.50371 -0.34680 -0.26706 -0.26706 0.02818 1 1 N 1S 0.01261 0.05034 0.00000 0.00000 -0.13143 2 2S -0.02573 -0.12067 0.00000 0.00000 0.19936 3 2PX 0.00000 0.00000 -0.07188 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 -0.07188 0.00000 5 2PZ 0.39083 0.38042 0.00000 0.00000 0.16033 6 3S -0.05275 -0.22901 0.00000 0.00000 1.77370 7 3PX 0.00000 0.00000 -0.02331 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.02331 0.00000 9 3PZ 0.24639 0.25635 0.00000 0.00000 0.30110 10 4XX 0.00144 -0.00034 0.00000 0.00554 -0.04114 11 4YY 0.00144 -0.00034 0.00000 -0.00554 -0.04114 12 4ZZ -0.00291 0.01055 0.00000 0.00000 -0.02856 13 4XY 0.00000 0.00000 0.00639 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.01585 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.01585 0.00000 16 2 H 1S 0.06595 0.04114 0.00000 -0.06621 -0.06477 17 2S 0.03290 0.06124 0.00000 -0.06963 -0.84315 18 3PX 0.00000 0.00000 -0.00172 0.00000 0.00000 19 3PY -0.00612 -0.00294 0.00000 0.00110 -0.01191 20 3PZ 0.00819 0.00996 0.00000 -0.00226 -0.00242 21 3 H 1S 0.06595 0.04114 0.05734 0.03310 -0.06477 22 2S 0.03290 0.06124 0.06030 0.03481 -0.84315 23 3PX 0.00530 0.00255 0.00039 0.00122 0.01031 24 3PY 0.00306 0.00147 0.00122 -0.00102 0.00595 25 3PZ 0.00819 0.00996 0.00196 0.00113 -0.00242 26 4 B 1S 0.16050 -0.09546 0.00000 0.00000 -0.01378 27 2S -0.24191 0.16410 0.00000 0.00000 0.01918 28 2PX 0.00000 0.00000 0.37443 0.00000 0.00000 29 2PY 0.00000 0.00000 0.00000 0.37443 0.00000 30 2PZ -0.07388 -0.23486 0.00000 0.00000 -0.11819 31 3S -0.15368 0.13980 0.00000 0.00000 0.21186 32 3PX 0.00000 0.00000 0.15721 0.00000 0.00000 33 3PY 0.00000 0.00000 0.00000 0.15721 0.00000 34 3PZ -0.01271 -0.05002 0.00000 0.00000 -0.22385 35 4XX 0.00310 0.01770 0.00000 0.02099 -0.00123 36 4YY 0.00310 0.01770 0.00000 -0.02099 -0.00123 37 4ZZ -0.01024 -0.03163 0.00000 0.00000 -0.00570 38 4XY 0.00000 0.00000 0.02424 0.00000 0.00000 39 4XZ 0.00000 0.00000 -0.00596 0.00000 0.00000 40 4YZ 0.00000 0.00000 0.00000 -0.00596 0.00000 41 5 H 1S -0.10033 0.13718 -0.23547 0.13595 0.01758 42 2S -0.07606 0.14658 -0.27543 0.15902 -0.10514 43 3PX -0.00634 0.00518 -0.00284 0.00477 0.00144 44 3PY 0.00366 -0.00299 0.00477 0.00267 -0.00083 45 3PZ -0.00295 -0.00066 -0.00429 0.00247 -0.00460 46 6 H 1S -0.10033 0.13718 0.23547 0.13595 0.01758 47 2S -0.07606 0.14658 0.27543 0.15902 -0.10514 48 3PX 0.00634 -0.00518 -0.00284 -0.00477 -0.00144 49 3PY 0.00366 -0.00299 -0.00477 0.00267 -0.00083 50 3PZ -0.00295 -0.00066 0.00429 0.00247 -0.00460 51 7 H 1S -0.10033 0.13718 0.00000 -0.27189 0.01758 52 2S -0.07606 0.14658 0.00000 -0.31804 -0.10514 53 3PX 0.00000 0.00000 0.00543 0.00000 0.00000 54 3PY -0.00732 0.00599 0.00000 -0.00559 0.00167 55 3PZ -0.00295 -0.00066 0.00000 -0.00495 -0.00460 56 8 H 1S 0.06595 0.04114 -0.05734 0.03310 -0.06477 57 2S 0.03290 0.06124 -0.06030 0.03481 -0.84315 58 3PX -0.00530 -0.00255 0.00039 -0.00122 -0.01031 59 3PY 0.00306 0.00147 -0.00122 -0.00102 0.00595 60 3PZ 0.00819 0.00996 -0.00196 0.00113 -0.00242 11 12 13 14 15 (E)--V (E)--V (A1)--V (E)--V (E)--V Eigenvalues -- 0.10590 0.10590 0.18556 0.22072 0.22072 1 1 N 1S 0.00000 0.00000 0.02415 0.00000 0.00000 2 2S 0.00000 0.00000 -0.04950 0.00000 0.00000 3 2PX 0.41465 0.00000 0.00000 0.00000 -0.00543 4 2PY 0.00000 -0.41465 0.00000 -0.00543 0.00000 5 2PZ 0.00000 0.00000 0.33398 0.00000 0.00000 6 3S 0.00000 0.00000 -0.17843 0.00000 0.00000 7 3PX 0.99907 0.00000 0.00000 0.00000 -0.19319 8 3PY 0.00000 -0.99907 0.00000 -0.19319 0.00000 9 3PZ 0.00000 0.00000 0.80226 0.00000 0.00000 10 4XX 0.00000 -0.01255 -0.00654 0.00180 0.00000 11 4YY 0.00000 0.01255 -0.00654 -0.00180 0.00000 12 4ZZ 0.00000 0.00000 0.03142 0.00000 0.00000 13 4XY 0.01449 0.00000 0.00000 0.00000 0.00208 14 4XZ -0.00068 0.00000 0.00000 0.00000 -0.03553 15 4YZ 0.00000 0.00068 0.00000 -0.03553 0.00000 16 2 H 1S 0.00000 0.13867 -0.04234 -0.05438 0.00000 17 2S 0.00000 1.57234 -0.43330 -0.10411 0.00000 18 3PX 0.00817 0.00000 0.00000 0.00000 -0.00142 19 3PY 0.00000 0.00462 -0.00205 -0.00099 0.00000 20 3PZ 0.00000 0.00571 0.00401 -0.01848 0.00000 21 3 H 1S 0.12009 -0.06933 -0.04234 0.02719 0.04709 22 2S 1.36168 -0.78617 -0.43330 0.05206 0.09016 23 3PX -0.00142 0.00554 0.00178 0.00018 -0.00110 24 3PY -0.00554 -0.00497 0.00103 -0.00131 0.00018 25 3PZ 0.00494 -0.00285 0.00401 0.00924 0.01600 26 4 B 1S 0.00000 0.00000 -0.03333 0.00000 0.00000 27 2S 0.00000 0.00000 0.02408 0.00000 0.00000 28 2PX 0.03237 0.00000 0.00000 0.00000 0.30261 29 2PY 0.00000 -0.03237 0.00000 0.30261 0.00000 30 2PZ 0.00000 0.00000 0.36120 0.00000 0.00000 31 3S 0.00000 0.00000 0.17166 0.00000 0.00000 32 3PX -0.14096 0.00000 0.00000 0.00000 1.89458 33 3PY 0.00000 0.14096 0.00000 1.89458 0.00000 34 3PZ 0.00000 0.00000 1.36167 0.00000 0.00000 35 4XX 0.00000 -0.00414 0.01404 -0.01681 0.00000 36 4YY 0.00000 0.00414 0.01404 0.01681 0.00000 37 4ZZ 0.00000 0.00000 -0.00819 0.00000 0.00000 38 4XY 0.00478 0.00000 0.00000 0.00000 -0.01942 39 4XZ 0.00616 0.00000 0.00000 0.00000 0.01421 40 4YZ 0.00000 -0.00616 0.00000 0.01421 0.00000 41 5 H 1S 0.00625 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39 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5 H 1S -0.00165 0.02554 0.05860 0.01953 0.00484 42 2S -0.00450 0.04453 0.06299 0.02100 0.00518 43 3PX -0.00007 0.00098 0.00037 0.00066 0.00013 44 3PY -0.00002 0.00033 0.00066 0.00007 0.00004 45 3PZ -0.00001 0.00008 0.00031 0.00010 0.00009 46 6 H 1S -0.00165 0.02554 0.05860 0.01953 0.00484 47 2S -0.00450 0.04453 0.06299 0.02100 0.00518 48 3PX -0.00007 0.00098 0.00037 0.00066 0.00013 49 3PY -0.00002 0.00033 0.00066 0.00007 0.00004 50 3PZ -0.00001 0.00008 0.00031 0.00010 0.00009 51 7 H 1S -0.00165 0.02554 0.00000 0.07814 0.00484 52 2S -0.00450 0.04453 0.00000 0.08398 0.00518 53 3PX 0.00000 0.00000 0.00058 0.00000 0.00000 54 3PY -0.00010 0.00131 0.00000 0.00118 0.00018 55 3PZ -0.00001 0.00008 0.00000 0.00041 0.00009 56 8 H 1S 0.00000 -0.00011 -0.00023 -0.00008 -0.00050 57 2S 0.00001 0.00067 -0.00184 -0.00061 -0.00458 58 3PX 0.00000 0.00000 0.00000 0.00000 -0.00001 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00002 0.00003 0.00001 0.00017 31 32 33 34 35 31 3S 0.08846 32 3PX 0.00000 0.04943 33 3PY 0.00000 0.00000 0.04943 34 3PZ 0.00000 0.00000 0.00000 0.00551 35 4XX 0.00291 0.00000 0.00000 0.00000 0.00172 36 4YY 0.00291 0.00000 0.00000 0.00000 -0.00001 37 4ZZ -0.00362 0.00000 0.00000 0.00000 -0.00037 38 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 39 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5 H 1S 0.02295 0.02847 0.00949 0.00131 0.00350 42 2S 0.04354 0.04513 0.01504 0.00202 0.00488 43 3PX 0.00036 -0.00002 0.00012 0.00002 0.00006 44 3PY 0.00012 0.00012 0.00010 0.00001 -0.00001 45 3PZ 0.00002 0.00005 0.00002 0.00002 0.00001 46 6 H 1S 0.02295 0.02847 0.00949 0.00131 0.00350 47 2S 0.04354 0.04513 0.01504 0.00202 0.00488 48 3PX 0.00036 -0.00002 0.00012 0.00002 0.00006 49 3PY 0.00012 0.00012 0.00010 0.00001 -0.00001 50 3PZ 0.00002 0.00005 0.00002 0.00002 0.00001 51 7 H 1S 0.02295 0.00000 0.03796 0.00131 -0.00067 52 2S 0.04354 0.00000 0.06017 0.00202 -0.00305 53 3PX 0.00000 0.00027 0.00000 0.00000 0.00000 54 3PY 0.00048 0.00000 0.00003 0.00002 -0.00001 55 3PZ 0.00002 0.00000 0.00007 0.00002 -0.00001 56 8 H 1S -0.00121 -0.00150 -0.00050 -0.00164 0.00001 57 2S 0.00178 -0.00332 -0.00111 -0.00304 0.00029 58 3PX -0.00003 0.00000 0.00000 -0.00003 0.00000 59 3PY -0.00001 0.00000 -0.00001 -0.00001 0.00000 60 3PZ -0.00002 0.00003 0.00001 0.00010 0.00000 36 37 38 39 40 36 4YY 0.00172 37 4ZZ -0.00037 0.00274 38 4XY 0.00000 0.00000 0.00118 39 4XZ 0.00000 0.00000 0.00000 0.00018 40 4YZ 0.00000 0.00000 0.00000 0.00000 0.00018 41 5 H 1S -0.00027 -0.00074 0.00298 0.00035 0.00012 42 2S -0.00080 -0.00269 0.00116 0.00014 0.00005 43 3PX -0.00001 -0.00002 0.00003 0.00000 0.00001 44 3PY -0.00001 -0.00001 0.00000 0.00001 0.00000 45 3PZ -0.00001 -0.00001 0.00002 -0.00001 0.00000 46 6 H 1S -0.00027 -0.00074 0.00298 0.00035 0.00012 47 2S -0.00080 -0.00269 0.00116 0.00014 0.00005 48 3PX -0.00001 -0.00002 0.00003 0.00000 0.00001 49 3PY -0.00001 -0.00001 0.00000 0.00001 0.00000 50 3PZ -0.00001 -0.00001 0.00002 -0.00001 0.00000 51 7 H 1S 0.00688 -0.00074 0.00000 0.00000 0.00046 52 2S 0.00829 -0.00269 0.00000 0.00000 0.00018 53 3PX 0.00000 0.00000 -0.00007 0.00000 0.00000 54 3PY 0.00014 -0.00002 0.00000 0.00000 0.00001 55 3PZ 0.00003 -0.00001 0.00000 0.00000 -0.00001 56 8 H 1S 0.00000 0.00000 0.00001 0.00005 0.00002 57 2S 0.00007 -0.00058 0.00003 0.00013 0.00004 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00002 0.00000 0.00000 0.00000 41 42 43 44 45 41 5 H 1S 0.20656 42 2S 0.15096 0.25777 43 3PX 0.00000 0.00000 0.00020 44 3PY 0.00000 0.00000 0.00000 0.00011 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00007 46 6 H 1S -0.00010 -0.00300 0.00002 0.00000 0.00000 47 2S -0.00300 -0.01433 0.00018 0.00000 0.00000 48 3PX 0.00002 0.00018 0.00000 0.00000 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 7 H 1S -0.00010 -0.00300 0.00000 0.00002 0.00000 52 2S -0.00300 -0.01433 -0.00002 0.00020 0.00000 53 3PX 0.00001 0.00011 0.00000 0.00000 0.00000 54 3PY 0.00001 0.00007 0.00000 0.00000 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 8 H 1S 0.00000 0.00022 0.00000 0.00000 0.00000 57 2S 0.00026 0.00292 0.00000 0.00000 0.00000 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 46 47 48 49 50 46 6 H 1S 0.20656 47 2S 0.15096 0.25777 48 3PX 0.00000 0.00000 0.00020 49 3PY 0.00000 0.00000 0.00000 0.00011 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00007 51 7 H 1S -0.00010 -0.00300 0.00000 0.00002 0.00000 52 2S -0.00300 -0.01433 -0.00002 0.00020 0.00000 53 3PX 0.00001 0.00011 0.00000 0.00000 0.00000 54 3PY 0.00001 0.00007 0.00000 0.00000 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 8 H 1S 0.00000 -0.00034 0.00000 0.00000 0.00000 57 2S -0.00016 -0.00089 0.00000 0.00000 -0.00001 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 51 52 53 54 55 51 7 H 1S 0.20656 52 2S 0.15096 0.25777 53 3PX 0.00000 0.00000 0.00006 54 3PY 0.00000 0.00000 0.00000 0.00025 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00007 56 8 H 1S 0.00000 -0.00034 0.00000 0.00000 0.00000 57 2S -0.00016 -0.00089 0.00000 0.00000 -0.00001 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 56 57 58 59 60 56 8 H 1S 0.20934 57 2S 0.07020 0.06744 58 3PX 0.00000 0.00000 0.00079 59 3PY 0.00000 0.00000 0.00000 0.00046 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00048 Gross orbital populations: 1 1 1 N 1S 1.99170 2 2S 0.78800 3 2PX 0.80882 4 2PY 0.80882 5 2PZ 0.92308 6 3S 0.84751 7 3PX 0.43249 8 3PY 0.43249 9 3PZ 0.57311 10 4XX -0.01099 11 4YY -0.01099 12 4ZZ -0.01310 13 4XY 0.00459 14 4XZ 0.00812 15 4YZ 0.00812 16 2 H 1S 0.50810 17 2S 0.16567 18 3PX 0.00417 19 3PY 0.01324 20 3PZ 0.00657 21 3 H 1S 0.50810 22 2S 0.16567 23 3PX 0.01097 24 3PY 0.00643 25 3PZ 0.00657 26 4 B 1S 1.99158 27 2S 0.51494 28 2PX 0.60256 29 2PY 0.60256 30 2PZ 0.31499 31 3S 0.33500 32 3PX 0.25522 33 3PY 0.25522 34 3PZ 0.04279 35 4XX 0.01262 36 4YY 0.01262 37 4ZZ 0.00900 38 4XY 0.00959 39 4XZ 0.00280 40 4YZ 0.00280 41 5 H 1S 0.52258 42 2S 0.58871 43 3PX 0.00300 44 3PY 0.00172 45 3PZ 0.00090 46 6 H 1S 0.52258 47 2S 0.58871 48 3PX 0.00300 49 3PY 0.00172 50 3PZ 0.00090 51 7 H 1S 0.52258 52 2S 0.58871 53 3PX 0.00108 54 3PY 0.00364 55 3PZ 0.00090 56 8 H 1S 0.50810 57 2S 0.16567 58 3PX 0.01097 59 3PY 0.00643 60 3PZ 0.00657 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.476100 0.338527 0.338527 0.182713 -0.027544 -0.027544 2 H 0.338527 0.418920 -0.021356 -0.017515 -0.001436 -0.001436 3 H 0.338527 -0.021356 0.418920 -0.017515 -0.001436 0.003397 4 B 0.182713 -0.017515 -0.017515 3.581939 0.417396 0.417396 5 H -0.027544 -0.001436 -0.001436 0.417396 0.766617 -0.020048 6 H -0.027544 -0.001436 0.003397 0.417396 -0.020048 0.766617 7 H -0.027544 0.003397 -0.001436 0.417396 -0.020048 -0.020048 8 H 0.338527 -0.021356 -0.021356 -0.017515 0.003397 -0.001436 7 8 1 N -0.027544 0.338527 2 H 0.003397 -0.021356 3 H -0.001436 -0.021356 4 B 0.417396 -0.017515 5 H -0.020048 0.003397 6 H -0.020048 -0.001436 7 H 0.766617 -0.001436 8 H -0.001436 0.418920 Mulliken charges: 1 1 N -0.591763 2 H 0.302254 3 H 0.302254 4 B 0.035703 5 H -0.116900 6 H -0.116900 7 H -0.116900 8 H 0.302254 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.314998 4 B -0.314998 APT charges: 1 1 N -0.363767 2 H 0.180638 3 H 0.180643 4 B 0.527775 5 H -0.235313 6 H -0.235313 7 H -0.235315 8 H 0.180643 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.178158 4 B -0.178166 Electronic spatial extent (au): = 117.9541 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= 0.0000 YYY= 1.5908 ZZZ= 18.3852 XYY= 0.0000 XXY= -1.5908 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= -106.7297 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.7842 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4266 XXZZ= -23.5218 YYZZ= -23.5218 XXYZ= -0.7842 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.043569258775D+01 E-N=-2.729595620205D+02 KE= 8.236793489750D+01 Symmetry A' KE= 7.822506390465D+01 Symmetry A" KE= 4.142870992855D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.413330 21.956801 2 (A1)--O -6.674569 10.799431 3 (A1)--O -0.947369 1.854171 4 (E)--O -0.547841 1.348051 5 (E)--O -0.547841 1.348051 6 (A1)--O -0.503707 1.215903 7 (A1)--O -0.346798 1.214790 8 (E)--O -0.267057 0.723385 9 (E)--O -0.267057 0.723385 10 (A1)--V 0.028181 1.063343 11 (E)--V 0.105902 1.055922 12 (E)--V 0.105902 1.055922 13 (A1)--V 0.185560 1.079675 14 (E)--V 0.220720 0.666367 15 (E)--V 0.220720 0.666367 16 (A1)--V 0.249632 1.206567 17 (E)--V 0.454921 1.389418 18 (E)--V 0.454921 1.389418 19 (A1)--V 0.478560 1.641129 20 (E)--V 0.652904 1.724186 21 (E)--V 0.652904 1.724186 22 (A1)--V 0.668657 2.061190 23 (A1)--V 0.788765 2.226975 24 (E)--V 0.801461 2.818074 25 (E)--V 0.801461 2.818074 26 (A1)--V 0.887458 2.303794 27 (E)--V 0.956723 2.076611 28 (E)--V 0.956723 2.076611 29 (A1)--V 0.999637 2.325399 30 (E)--V 1.185006 2.115823 31 (E)--V 1.185006 2.115823 32 (A1)--V 1.441457 2.589671 33 (E)--V 1.548931 2.505644 34 (E)--V 1.548931 2.505644 35 (A1)--V 1.660655 2.851230 36 (E)--V 1.761035 2.730504 37 (E)--V 1.761035 2.730504 38 (A2)--V 2.005246 2.906657 39 (A2)--V 2.086551 2.772383 40 (E)--V 2.181207 3.442072 41 (E)--V 2.181207 3.442072 42 (E)--V 2.270517 3.109896 43 (E)--V 2.270517 3.109896 44 (A1)--V 2.294332 3.614317 45 (E)--V 2.443380 3.302097 46 (E)--V 2.443380 3.302097 47 (A1)--V 2.448023 3.174401 48 (E)--V 2.692066 3.490585 49 (E)--V 2.692066 3.490585 50 (A1)--V 2.724538 3.721861 51 (E)--V 2.906839 3.974366 52 (E)--V 2.906839 3.974366 53 (A1)--V 3.040988 4.392935 54 (A1)--V 3.163946 5.630627 55 (E)--V 3.219347 4.595024 56 (E)--V 3.219347 4.595024 57 (E)--V 3.401980 5.213133 58 (E)--V 3.401980 5.213133 59 (A1)--V 3.636840 7.739163 60 (A1)--V 4.113462 9.216905 Total kinetic energy from orbitals= 8.236793489750D+01 Exact polarizability: 24.100 0.000 24.099 0.000 0.000 22.949 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: NH3BH3 frequency analysis 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 N 1 S Cor( 1S) 1.99973 -14.26080 2 N 1 S Val( 2S) 1.43843 -0.67171 3 N 1 S Ryd( 3S) 0.00104 1.39020 4 N 1 S Ryd( 4S) 0.00000 3.83677 5 N 1 px Val( 2p) 1.44424 -0.27985 6 N 1 px Ryd( 3p) 0.00047 0.76241 7 N 1 py Val( 2p) 1.44424 -0.27985 8 N 1 py Ryd( 3p) 0.00047 0.76241 9 N 1 pz Val( 2p) 1.62716 -0.30106 10 N 1 pz Ryd( 3p) 0.00338 0.79999 11 N 1 dxy Ryd( 3d) 0.00029 2.38774 12 N 1 dxz Ryd( 3d) 0.00111 2.16246 13 N 1 dyz Ryd( 3d) 0.00111 2.16246 14 N 1 dx2y2 Ryd( 3d) 0.00029 2.38774 15 N 1 dz2 Ryd( 3d) 0.00004 2.30061 16 H 2 S Val( 1S) 0.56156 0.09995 17 H 2 S Ryd( 2S) 0.00110 0.55191 18 H 2 px Ryd( 2p) 0.00022 2.29810 19 H 2 py Ryd( 2p) 0.00056 2.91506 20 H 2 pz Ryd( 2p) 0.00031 2.37506 21 H 3 S Val( 1S) 0.56156 0.09995 22 H 3 S Ryd( 2S) 0.00110 0.55191 23 H 3 px Ryd( 2p) 0.00048 2.76082 24 H 3 py Ryd( 2p) 0.00031 2.45234 25 H 3 pz Ryd( 2p) 0.00031 2.37506 26 B 4 S Cor( 1S) 1.99948 -6.58890 27 B 4 S Val( 2S) 0.85096 0.04300 28 B 4 S Ryd( 3S) 0.00019 0.80539 29 B 4 S Ryd( 4S) 0.00001 3.57274 30 B 4 px Val( 2p) 0.95398 0.11569 31 B 4 px Ryd( 3p) 0.00097 0.44945 32 B 4 py Val( 2p) 0.95398 0.11569 33 B 4 py Ryd( 3p) 0.00097 0.44945 34 B 4 pz Val( 2p) 0.40504 0.09573 35 B 4 pz Ryd( 3p) 0.00132 0.48333 36 B 4 dxy Ryd( 3d) 0.00093 1.98511 37 B 4 dxz Ryd( 3d) 0.00008 1.70329 38 B 4 dyz Ryd( 3d) 0.00008 1.70329 39 B 4 dx2y2 Ryd( 3d) 0.00093 1.98511 40 B 4 dz2 Ryd( 3d) 0.00143 1.93895 41 H 5 S Val( 1S) 1.05828 0.04403 42 H 5 S Ryd( 2S) 0.00014 0.80205 43 H 5 px Ryd( 2p) 0.00022 2.76124 44 H 5 py Ryd( 2p) 0.00008 2.47497 45 H 5 pz Ryd( 2p) 0.00008 2.33629 46 H 6 S Val( 1S) 1.05828 0.04403 47 H 6 S Ryd( 2S) 0.00014 0.80205 48 H 6 px Ryd( 2p) 0.00022 2.76124 49 H 6 py Ryd( 2p) 0.00008 2.47497 50 H 6 pz Ryd( 2p) 0.00008 2.33629 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) 0.00001 2.33183 54 H 7 py Ryd( 2p) 0.00029 2.90438 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) 0.00048 2.76082 59 H 8 py Ryd( 2p) 0.00031 2.45234 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 ----------------------------------------------------------------------- N 1 -0.96201 1.99973 5.95408 0.00820 7.96201 H 2 0.43625 0.00000 0.56156 0.00219 0.56375 H 3 0.43625 0.00000 0.56156 0.00219 0.56375 B 4 -0.17036 1.99948 3.16397 0.00691 5.17036 H 5 -0.05880 0.00000 1.05828 0.00052 1.05880 H 6 -0.05880 0.00000 1.05828 0.00052 1.05880 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 ---------------------------------------------------------------------------- N 1 [core]2S( 1.44)2p( 4.52) H 2 1S( 0.56) H 3 1S( 0.56) B 4 [core]2S( 0.85)2p( 2.31) H 5 1S( 1.06) H 6 1S( 1.06) 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. (1.99649) BD ( 1) N 1 - H 2 ( 72.14%) 0.8493* N 1 s( 21.54%)p 3.64( 78.40%)d 0.00( 0.05%) 0.0000 0.4641 -0.0081 -0.0001 0.0000 0.0000 0.8160 0.0146 0.3433 0.0045 0.0000 0.0000 0.0199 -0.0114 -0.0021 ( 27.86%) 0.5279* H 2 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0000 -0.0312 -0.0048 2. (1.99649) BD ( 1) N 1 - H 3 ( 72.14%) 0.8493* N 1 s( 21.54%)p 3.64( 78.40%)d 0.00( 0.05%) 0.0000 -0.4641 0.0081 0.0001 0.7067 0.0127 0.4080 0.0073 -0.3433 -0.0045 -0.0098 0.0172 0.0099 -0.0057 0.0021 ( 27.86%) 0.5279* H 3 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0270 -0.0156 0.0048 3. (1.99381) BD ( 1) N 1 - B 4 ( 81.89%) 0.9049* N 1 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 ( 18.11%) 0.4255* B 4 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 4. (1.99649) BD ( 1) N 1 - H 8 ( 72.14%) 0.8493* N 1 s( 21.54%)p 3.64( 78.40%)d 0.00( 0.05%) 0.0000 0.4641 -0.0081 -0.0001 0.7067 0.0127 -0.4080 -0.0073 0.3433 0.0045 -0.0098 0.0172 -0.0099 0.0057 -0.0021 ( 27.86%) 0.5279* H 8 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0270 0.0156 -0.0048 5. (1.99086) BD ( 1) B 4 - H 5 ( 46.87%) 0.6846* B 4 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5309 0.0027 0.0000 -0.7067 0.0060 0.4080 -0.0035 -0.2259 -0.0154 -0.0219 0.0035 -0.0020 0.0127 -0.0157 ( 53.13%) 0.7289* H 5 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0140 -0.0081 0.0080 6. (1.99086) BD ( 1) B 4 - H 6 ( 46.87%) 0.6846* B 4 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5309 0.0027 0.0000 0.7067 -0.0060 0.4080 -0.0035 -0.2259 -0.0154 0.0219 -0.0035 -0.0020 0.0127 -0.0157 ( 53.13%) 0.7289* H 6 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0140 -0.0081 0.0080 7. (1.99086) BD ( 1) B 4 - H 7 ( 46.87%) 0.6846* B 4 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5309 0.0027 0.0000 0.0000 0.0000 -0.8161 0.0069 -0.2259 -0.0154 0.0000 0.0000 0.0040 -0.0253 -0.0157 ( 53.13%) 0.7289* H 7 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0000 0.0162 0.0080 8. (1.99973) CR ( 1) N 1 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 9. (1.99947) CR ( 1) B 4 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 10. (0.00048) RY*( 1) N 1 s( 59.80%)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 11. (0.00032) RY*( 2) N 1 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 -0.2203 0.9735 0.0000 0.0000 0.0000 12. (0.00032) RY*( 3) N 1 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 0.0000 0.0000 0.9735 -0.2203 0.0000 13. (0.00003) RY*( 4) N 1 s( 38.73%)p 1.58( 61.21%)d 0.00( 0.06%) 14. (0.00000) RY*( 5) N 1 s( 99.68%)p 0.00( 0.32%)d 0.00( 0.00%) 15. (0.00000) RY*( 6) N 1 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 16. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 17. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 99.68%)d 0.00( 0.32%) 18. (0.00000) RY*( 9) N 1 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 19. (0.00000) RY*(10) N 1 s( 1.85%)p 0.31( 0.58%)d52.62( 97.57%) 20. (0.00119) RY*( 1) H 2 s( 91.15%)p 0.10( 8.85%) 0.0016 0.9547 0.0000 -0.0415 0.2946 21. (0.00022) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 22. (0.00021) RY*( 3) H 2 s( 8.85%)p10.30( 91.15%) 0.0002 0.2975 0.0000 0.1385 -0.9446 23. (0.00001) RY*( 4) H 2 s( 0.10%)p99.99( 99.90%) 24. (0.00119) RY*( 1) H 3 s( 91.15%)p 0.10( 8.85%) 0.0016 0.9547 0.0359 0.0208 0.2946 25. (0.00022) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 0.8660 0.0000 26. (0.00021) RY*( 3) H 3 s( 8.85%)p10.30( 91.15%) 0.0002 0.2975 -0.1200 -0.0693 -0.9446 27. (0.00001) RY*( 4) H 3 s( 0.10%)p99.99( 99.90%) 28. (0.00100) RY*( 1) B 4 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 0.0000 0.0000 0.0000 -0.1268 0.2435 0.0000 0.0000 0.0000 29. (0.00100) RY*( 2) B 4 s( 0.00%)p 1.00( 92.46%)d 0.08( 7.54%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0133 0.9615 0.0000 0.0000 0.0000 0.0000 0.2435 -0.1268 0.0000 30. (0.00066) RY*( 3) B 4 s( 1.83%)p51.12( 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 0.2150 31. (0.00002) RY*( 4) B 4 s( 99.00%)p 0.00( 0.14%)d 0.01( 0.87%) 32. (0.00000) RY*( 5) B 4 s( 98.40%)p 0.02( 1.60%)d 0.00( 0.00%) 33. (0.00000) RY*( 6) B 4 s( 0.00%)p 1.00( 1.81%)d54.38( 98.19%) 34. (0.00000) RY*( 7) B 4 s( 0.00%)p 1.00( 5.83%)d16.15( 94.17%) 35. (0.00000) RY*( 8) B 4 s( 0.00%)p 1.00( 6.03%)d15.58( 93.97%) 36. (0.00000) RY*( 9) B 4 s( 0.00%)p 1.00( 1.61%)d61.24( 98.39%) 37. (0.00000) RY*(10) B 4 s( 0.75%)p 6.77( 5.07%)d99.99( 94.18%) 38. (0.00014) RY*( 1) H 5 s( 97.95%)p 0.02( 2.05%) -0.0007 0.9897 -0.0300 0.0173 0.1389 39. (0.00001) RY*( 2) H 5 s( 0.11%)p99.99( 99.89%) 40. (0.00001) RY*( 3) H 5 s( 0.04%)p99.99( 99.96%) 41. (0.00001) RY*( 4) H 5 s( 1.94%)p50.59( 98.06%) 42. (0.00014) RY*( 1) H 6 s( 97.95%)p 0.02( 2.05%) -0.0007 0.9897 0.0300 0.0173 0.1389 43. (0.00001) RY*( 2) H 6 s( 0.11%)p99.99( 99.89%) 44. (0.00001) RY*( 3) H 6 s( 0.04%)p99.99( 99.96%) 45. (0.00001) RY*( 4) H 6 s( 1.94%)p50.59( 98.06%) 46. (0.00014) RY*( 1) H 7 s( 97.95%)p 0.02( 2.05%) -0.0007 0.9897 0.0000 -0.0346 0.1389 47. (0.00001) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 48. (0.00001) RY*( 3) H 7 s( 0.14%)p99.99( 99.86%) 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 -0.0359 0.0208 0.2946 51. (0.00022) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5000 0.8660 0.0000 52. (0.00021) RY*( 3) H 8 s( 8.85%)p10.30( 91.15%) 0.0002 0.2975 0.1200 -0.0693 -0.9446 53. (0.00001) RY*( 4) H 8 s( 0.10%)p99.99( 99.90%) 54. (0.00810) BD*( 1) N 1 - H 2 ( 27.86%) 0.5279* N 1 s( 21.54%)p 3.64( 78.40%)d 0.00( 0.05%) 0.0000 -0.4641 0.0081 0.0001 0.0000 0.0000 -0.8160 -0.0146 -0.3433 -0.0045 0.0000 0.0000 -0.0199 0.0114 0.0021 ( 72.14%) -0.8493* H 2 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 0.0000 0.0312 0.0048 55. (0.00810) BD*( 1) N 1 - H 3 ( 27.86%) 0.5279* N 1 s( 21.54%)p 3.64( 78.40%)d 0.00( 0.05%) 0.0000 0.4641 -0.0081 -0.0001 -0.7067 -0.0127 -0.4080 -0.0073 0.3433 0.0045 0.0098 -0.0172 -0.0099 0.0057 -0.0021 ( 72.14%) -0.8493* H 3 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0270 0.0156 -0.0048 56. (0.00526) BD*( 1) N 1 - B 4 ( 18.11%) 0.4255* N 1 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 ( 81.89%) -0.9049* B 4 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 57. (0.00810) BD*( 1) N 1 - H 8 ( 27.86%) 0.5279* N 1 s( 21.54%)p 3.64( 78.40%)d 0.00( 0.05%) 0.0000 -0.4641 0.0081 0.0001 -0.7067 -0.0127 0.4080 0.0073 -0.3433 -0.0045 0.0098 -0.0172 0.0099 -0.0057 0.0021 ( 72.14%) -0.8493* H 8 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 0.0270 -0.0156 0.0048 58. (0.00206) BD*( 1) B 4 - H 5 ( 53.13%) 0.7289* B 4 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5309 0.0027 0.0000 -0.7067 0.0060 0.4080 -0.0035 -0.2259 -0.0154 -0.0219 0.0035 -0.0020 0.0127 -0.0157 ( 46.87%) -0.6846* H 5 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0140 -0.0081 0.0080 59. (0.00206) BD*( 1) B 4 - H 6 ( 53.13%) 0.7289* B 4 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5309 0.0027 0.0000 0.7067 -0.0060 0.4080 -0.0035 -0.2259 -0.0154 0.0219 -0.0035 -0.0020 0.0127 -0.0157 ( 46.87%) -0.6846* H 6 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0140 -0.0081 0.0080 60. (0.00206) BD*( 1) B 4 - H 7 ( 53.13%) 0.7289* B 4 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5309 0.0027 0.0000 0.0000 0.0000 -0.8161 0.0069 -0.2259 -0.0154 0.0000 0.0000 0.0040 -0.0253 -0.0157 ( 46.87%) -0.6846* H 7 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0000 0.0162 0.0080 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) N 1 - H 2 69.0 90.0 67.3 90.0 1.7 -- -- -- 2. BD ( 1) N 1 - H 3 69.0 210.0 67.3 210.0 1.7 -- -- -- 4. BD ( 1) N 1 - H 8 69.0 330.0 67.3 330.0 1.7 -- -- -- 5. BD ( 1) B 4 - H 5 104.6 150.0 106.6 150.0 2.0 -- -- -- 6. BD ( 1) B 4 - H 6 104.6 30.0 106.6 30.0 2.0 -- -- -- 7. BD ( 1) B 4 - H 7 104.6 270.0 106.6 270.0 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) N 1 - H 2 / 29. RY*( 2) B 4 0.52 1.22 0.023 1. BD ( 1) N 1 - H 2 / 56. BD*( 1) N 1 - B 4 0.80 0.94 0.025 2. BD ( 1) N 1 - H 3 / 56. BD*( 1) N 1 - B 4 0.80 0.94 0.025 3. BD ( 1) N 1 - B 4 / 20. RY*( 1) H 2 0.73 1.32 0.028 3. BD ( 1) N 1 - B 4 / 24. RY*( 1) H 3 0.73 1.32 0.028 3. BD ( 1) N 1 - B 4 / 50. RY*( 1) H 8 0.73 1.32 0.028 3. BD ( 1) N 1 - B 4 / 54. BD*( 1) N 1 - H 2 1.47 1.02 0.035 3. BD ( 1) N 1 - B 4 / 55. BD*( 1) N 1 - H 3 1.47 1.02 0.035 3. BD ( 1) N 1 - B 4 / 57. BD*( 1) N 1 - H 8 1.47 1.02 0.035 4. BD ( 1) N 1 - H 8 / 56. BD*( 1) N 1 - B 4 0.80 0.94 0.025 5. BD ( 1) B 4 - H 5 / 56. BD*( 1) N 1 - B 4 0.54 0.61 0.016 5. BD ( 1) B 4 - H 5 / 57. BD*( 1) N 1 - H 8 2.14 0.76 0.036 6. BD ( 1) B 4 - H 6 / 55. BD*( 1) N 1 - H 3 2.14 0.76 0.036 6. BD ( 1) B 4 - H 6 / 56. BD*( 1) N 1 - B 4 0.54 0.61 0.016 7. BD ( 1) B 4 - H 7 / 54. BD*( 1) N 1 - H 2 2.14 0.76 0.036 7. BD ( 1) B 4 - H 7 / 56. BD*( 1) N 1 - B 4 0.54 0.61 0.016 8. CR ( 1) N 1 / 30. RY*( 3) B 4 0.91 14.87 0.104 8. CR ( 1) N 1 / 56. BD*( 1) N 1 - B 4 0.51 14.53 0.077 9. CR ( 1) B 4 / 56. BD*( 1) N 1 - B 4 1.02 6.86 0.075 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6BN) 1. BD ( 1) N 1 - H 2 1.99649 -0.67483 56(g),29(v) 2. BD ( 1) N 1 - H 3 1.99649 -0.67483 56(g) 3. BD ( 1) N 1 - B 4 1.99381 -0.59758 54(g),55(g),57(g),20(v) 24(v),50(v) 4. BD ( 1) N 1 - H 8 1.99649 -0.67483 56(g) 5. BD ( 1) B 4 - H 5 1.99086 -0.33991 57(v),56(g) 6. BD ( 1) B 4 - H 6 1.99086 -0.33991 55(v),56(g) 7. BD ( 1) B 4 - H 7 1.99086 -0.33991 54(v),56(g) 8. CR ( 1) N 1 1.99973 -14.26067 30(v),56(g) 9. CR ( 1) B 4 1.99947 -6.58896 56(g) 10. RY*( 1) N 1 0.00048 1.25746 11. RY*( 2) N 1 0.00032 2.28878 12. RY*( 3) N 1 0.00032 2.28878 13. RY*( 4) N 1 0.00003 0.95537 14. RY*( 5) N 1 0.00000 3.82303 15. RY*( 6) N 1 0.00000 2.25337 16. RY*( 7) N 1 0.00000 0.76431 17. RY*( 8) N 1 0.00000 0.76591 18. RY*( 9) N 1 0.00000 2.25177 19. RY*( 10) N 1 0.00000 2.29873 20. RY*( 1) H 2 0.00119 0.72048 21. RY*( 2) H 2 0.00022 2.29810 22. RY*( 3) H 2 0.00021 2.15089 23. RY*( 4) H 2 0.00001 2.96052 24. RY*( 1) H 3 0.00119 0.72048 25. RY*( 2) H 3 0.00022 2.29810 26. RY*( 3) H 3 0.00021 2.15089 27. RY*( 4) H 3 0.00001 2.96052 28. RY*( 1) B 4 0.00100 0.54802 29. RY*( 2) B 4 0.00100 0.54802 30. RY*( 3) B 4 0.00066 0.60751 31. RY*( 4) B 4 0.00002 0.82439 32. RY*( 5) B 4 0.00000 3.51435 33. RY*( 6) B 4 0.00000 1.95281 34. RY*( 7) B 4 0.00000 1.63077 35. RY*( 8) B 4 0.00000 1.63808 36. RY*( 9) B 4 0.00000 1.94550 37. RY*( 10) B 4 0.00000 1.83595 38. RY*( 1) H 5 0.00014 0.83251 39. RY*( 2) H 5 0.00001 2.76315 40. RY*( 3) H 5 0.00001 2.47546 41. RY*( 4) H 5 0.00001 2.30123 42. RY*( 1) H 6 0.00014 0.83251 43. RY*( 2) H 6 0.00001 2.76315 44. RY*( 3) H 6 0.00001 2.47546 45. RY*( 4) H 6 0.00001 2.30123 46. RY*( 1) H 7 0.00014 0.83251 47. RY*( 2) H 7 0.00001 2.33183 48. RY*( 3) H 7 0.00001 2.90678 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) N 1 - H 2 0.00810 0.41833 55. BD*( 1) N 1 - H 3 0.00810 0.41833 56. BD*( 1) N 1 - B 4 0.00526 0.26728 57. BD*( 1) N 1 - H 8 0.00810 0.41833 58. BD*( 1) B 4 - H 5 0.00206 0.48733 59. BD*( 1) B 4 - H 6 0.00206 0.48733 60. BD*( 1) B 4 - H 7 0.00206 0.48733 ------------------------------- 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 --- -0.1469 -0.0507 -0.0204 11.9335 17.9018 18.0809 Low frequencies --- 263.2332 631.4058 638.9210 Diagonal vibrational polarizability: 2.5452749 2.5452250 5.0377935 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A2 A1 E Frequencies -- 263.2226 631.4058 638.9208 Red. masses -- 1.0078 5.0048 1.0452 Frc consts -- 0.0411 1.1756 0.2514 IR Inten -- 0.0000 14.1167 3.5574 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.36 -0.04 0.01 0.00 2 1 0.45 0.00 0.00 0.00 0.00 0.36 0.20 -0.06 0.19 3 1 -0.22 0.39 0.00 0.00 0.00 0.36 0.18 -0.08 0.39 4 5 0.00 0.00 0.00 0.00 0.00 -0.48 -0.03 0.01 0.00 5 1 -0.18 -0.32 0.00 -0.03 0.02 -0.29 0.11 -0.03 -0.45 6 1 -0.18 0.32 0.00 0.03 0.02 -0.29 0.12 -0.06 0.30 7 1 0.36 0.00 0.00 0.00 -0.03 -0.29 0.15 -0.03 0.15 8 1 -0.22 -0.39 0.00 0.00 0.00 0.36 0.17 -0.05 -0.57 4 5 6 E E E Frequencies -- 638.9229 1068.8767 1068.8803 Red. masses -- 1.0452 1.3345 1.3345 Frc consts -- 0.2514 0.8983 0.8983 IR Inten -- 3.5601 40.5224 40.5190 Atom AN X Y Z X Y Z X Y Z 1 7 0.01 0.04 0.00 0.10 -0.04 0.00 0.04 0.10 0.00 2 1 -0.07 -0.17 0.56 -0.12 0.02 -0.16 -0.05 -0.06 0.42 3 1 -0.04 -0.19 -0.44 -0.09 0.06 -0.28 -0.01 -0.10 -0.35 4 5 0.01 0.03 0.00 -0.13 0.05 0.00 -0.05 -0.13 0.00 5 1 -0.06 -0.14 -0.09 0.05 0.00 -0.62 0.08 0.15 0.10 6 1 -0.02 -0.13 -0.34 0.09 -0.10 0.40 -0.03 0.11 0.49 7 1 -0.05 -0.10 0.43 0.16 -0.01 0.22 0.06 0.04 -0.59 8 1 -0.07 -0.20 -0.12 -0.07 0.02 0.44 -0.05 -0.11 -0.07 7 8 9 A1 E E Frequencies -- 1196.1847 1203.5053 1203.5099 Red. masses -- 1.1450 1.0607 1.0607 Frc consts -- 0.9653 0.9052 0.9052 IR Inten -- 108.9618 3.4635 3.4623 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 2 1 0.00 0.00 0.02 0.00 0.00 -0.02 -0.02 0.00 0.01 3 1 0.00 0.00 0.02 0.01 -0.01 0.01 -0.01 0.01 0.01 4 5 0.00 0.00 0.11 -0.02 -0.07 0.00 -0.07 0.02 0.00 5 1 0.15 -0.09 -0.55 0.39 0.61 -0.07 -0.02 0.23 0.27 6 1 -0.15 -0.09 -0.55 -0.35 0.41 -0.20 0.19 -0.51 -0.20 7 1 0.00 0.17 -0.55 0.20 -0.13 0.27 0.72 0.04 -0.08 8 1 0.00 0.00 0.02 -0.01 -0.01 0.01 0.00 0.00 -0.02 10 11 12 A1 E E Frequencies -- 1329.1760 1676.4268 1676.4273 Red. masses -- 1.1791 1.0555 1.0555 Frc consts -- 1.2274 1.7478 1.7478 IR Inten -- 113.8680 27.5491 27.5495 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.11 -0.06 0.00 0.00 0.00 0.06 0.00 2 1 0.00 0.21 -0.53 0.75 0.00 0.00 0.01 0.15 -0.29 3 1 -0.18 -0.11 -0.53 0.07 -0.38 -0.25 0.39 -0.53 0.14 4 5 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 5 1 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.01 -0.01 6 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 -0.01 -0.01 7 1 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.01 8 1 0.18 -0.11 -0.53 0.08 0.39 0.25 -0.39 -0.52 0.14 13 14 15 A1 E E Frequencies -- 2472.7287 2533.0812 2533.0895 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6810 4.2252 4.2253 IR Inten -- 67.1192 231.1563 231.1127 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 3 1 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.01 0.00 4 5 0.00 0.00 0.04 0.10 -0.03 0.00 0.03 0.10 0.00 5 1 -0.48 0.28 -0.15 -0.65 0.38 -0.21 0.19 -0.09 0.06 6 1 0.48 0.28 -0.15 -0.48 -0.29 0.15 -0.48 -0.26 0.15 7 1 0.00 -0.56 -0.15 0.01 0.19 0.05 0.00 -0.76 -0.21 8 1 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 16 17 18 A1 E E Frequencies -- 3464.3004 3581.3434 3581.3437 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2619 8.2528 8.2528 IR Inten -- 2.5289 27.9608 27.9609 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.04 0.00 -0.08 0.00 0.08 0.00 0.00 2 1 0.00 0.55 0.18 0.00 0.76 0.28 0.02 0.00 0.00 3 1 -0.47 -0.27 0.18 0.33 0.18 -0.14 -0.57 -0.34 0.25 4 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 1 0.47 -0.27 0.18 -0.34 0.18 -0.14 -0.57 0.34 -0.24 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 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 5 and mass 11.00931 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 -- 24.55510 103.16212 103.16212 X 0.00000 0.15596 0.98776 Y 0.00000 0.98776 -0.15596 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 3.52732 0.83959 0.83959 Rotational constants (GHZ): 73.49761 17.49422 17.49422 Zero-point vibrational energy 183993.7 (Joules/Mol) 43.97555 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 378.72 908.45 919.26 919.27 1537.87 (Kelvin) 1537.88 1721.04 1731.57 1731.58 1912.39 2412.00 2412.00 3557.70 3644.53 3644.55 4984.35 5152.75 5152.75 Zero-point correction= 0.070080 (Hartree/Particle) Thermal correction to Energy= 0.073924 Thermal correction to Enthalpy= 0.074869 Thermal correction to Gibbs Free Energy= 0.047615 Sum of electronic and zero-point Energies= -83.154612 Sum of electronic and thermal Energies= -83.150767 Sum of electronic and thermal Enthalpies= -83.149822 Sum of electronic and thermal Free Energies= -83.177076 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.388 12.016 57.361 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 18.013 Vibrational 44.611 6.054 3.114 Vibration 1 0.670 1.740 1.640 Q Log10(Q) Ln(Q) Total Bot 0.125533D-21 -21.901242 -50.429474 Total V=0 0.215289D+11 10.333022 23.792663 Vib (Bot) 0.956529D-32 -32.019302 -73.727168 Vib (Bot) 1 0.736724D+00 -0.132695 -0.305542 Vib (V=0) 0.164045D+01 0.214963 0.494970 Vib (V=0) 1 0.139037D+01 0.143131 0.329571 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.192893D+04 3.285316 7.564720 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 -0.000131139 2 1 0.000000000 0.000012003 -0.000007102 3 1 -0.000010395 -0.000006001 -0.000007102 4 5 0.000000000 0.000000000 0.000186564 5 1 -0.000036439 0.000021038 -0.000011373 6 1 0.000036439 0.000021038 -0.000011373 7 1 0.000000000 -0.000042076 -0.000011373 8 1 0.000010395 -0.000006001 -0.000007102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000186564 RMS 0.000049281 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 --- 0.00264 0.01757 0.01757 0.04244 0.05833 Eigenvalues --- 0.05833 0.08903 0.08903 0.12350 0.14025 Eigenvalues --- 0.14025 0.19802 0.30439 0.50906 0.50906 Eigenvalues --- 0.61208 0.94793 0.94793 Angle between quadratic step and forces= 48.55 degrees. ClnCor: largest displacement from symmetrization is 7.64D-08 for atom 8. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.48D-16 for atom 3. TrRot= 0.000000 0.000000 0.000029 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 1.38225 -0.00013 0.00000 -0.00056 -0.00053 1.38172 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 1.79649 0.00001 0.00000 0.00004 0.00004 1.79653 Z2 2.07264 -0.00001 0.00000 -0.00058 -0.00055 2.07209 X3 -1.55580 -0.00001 0.00000 -0.00004 -0.00004 -1.55584 Y3 -0.89824 -0.00001 0.00000 -0.00002 -0.00002 -0.89826 Z3 2.07264 -0.00001 0.00000 -0.00058 -0.00055 2.07209 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 -1.77090 0.00019 0.00000 0.00093 0.00096 -1.76994 X5 -1.91588 -0.00004 0.00000 -0.00008 -0.00008 -1.91596 Y5 1.10613 0.00002 0.00000 0.00005 0.00005 1.10618 Z5 -2.34639 -0.00001 0.00000 0.00038 0.00041 -2.34599 X6 1.91588 0.00004 0.00000 0.00008 0.00008 1.91596 Y6 1.10613 0.00002 0.00000 0.00005 0.00005 1.10618 Z6 -2.34639 -0.00001 0.00000 0.00038 0.00041 -2.34599 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 -2.21227 -0.00004 0.00000 -0.00010 -0.00010 -2.21236 Z7 -2.34639 -0.00001 0.00000 0.00038 0.00041 -2.34599 X8 1.55580 0.00001 0.00000 0.00004 0.00004 1.55584 Y8 -0.89824 -0.00001 0.00000 -0.00002 -0.00002 -0.89826 Z8 2.07264 -0.00001 0.00000 -0.00058 -0.00055 2.07209 Item Value Threshold Converged? Maximum Force 0.000187 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.000958 0.001800 YES RMS Displacement 0.000331 0.001200 YES Predicted change in Energy=-1.296780D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-116|Freq|RB3LYP|6-31G(d,p)|B1H6N1|CAW116|09 -May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity| |NH3BH3 frequency analysis||0,1|N,0.,0.,0.731455|H,0.,0.95066,1.096794 |H,-0.8232957104,-0.47533,1.096794|B,0.,0.,-0.937118|H,-1.0138389049,0 .5853401647,-1.241658|H,1.0138389049,0.5853401647,-1.241658|H,0.,-1.17 06803293,-1.241658|H,0.8232957104,-0.47533,1.096794||Version=EM64W-G09 RevD.01|State=1-A1|HF=-83.2246911|RMSD=6.070e-009|RMSF=4.928e-005|Zero Point=0.0700795|Thermal=0.0739245|Dipole=0.,0.,2.1885461|DipoleDeriv=- 0.1988019,0.,0.,0.,-0.1988388,0.0000125,0.,-0.0000203,-0.6936589,0.203 7929,0.,0.,0.,0.1719561,-0.037151,0.,-0.0605243,0.1661665,0.1799153,-0 .0137844,0.0321717,-0.0137841,0.1958346,0.0185731,0.0524058,0.030257,0 .1661794,0.3994249,0.,0.,0.,0.3993887,0.0000489,0.,0.0000683,0.7845111 ,-0.3298748,0.1300854,-0.0761658,0.1301105,-0.1796081,0.043976,0.01206 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MIGHT AS WELL ATTEMPT TO INTRODUCE A NEW PLANET INTO THE SOLAR SYSTEM, OR TO ANNIHILATE ONE ALREADYIN EXISTENCE, AS TO CREATE OR DESTROY A PARTICLE OF HYDROGEN. ALL THE CHANGES WE CAN PRODUCE CONSIST IN SEPARATING PARTICLES THAT ARE IN A STATE OF ... COMBINATION, AND JOINING THOSE THAT WERE PREVIOUSLY AT A DISTANCE. -- JOHN DALTON, 1810 Job cpu time: 0 days 0 hours 1 minutes 48.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed May 09 17:20:38 2018.