Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4904. 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 15-May-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\asp216\Year 2\Y2 Inorganic Comp\asp216_nh3bh3_freq_631 g_dp.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 freq and MOs ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 0. 0.9506 1.09693 H -0.82325 -0.4753 1.09693 H 0.82325 -0.4753 1.09693 H 0. -1.17082 -1.2414 H -1.01396 0.58541 -1.2414 H 1.01396 0.58541 -1.2414 B 0. 0. -0.9372 N 0. 0. 0.73134 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 0.950604 1.096933 2 1 0 -0.823247 -0.475302 1.096933 3 1 0 0.823247 -0.475302 1.096933 4 1 0 0.000000 -1.170816 -1.241400 5 1 0 -1.013956 0.585408 -1.241400 6 1 0 1.013956 0.585408 -1.241400 7 5 0 0.000000 0.000000 -0.937199 8 7 0 0.000000 0.000000 0.731343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646494 0.000000 3 H 1.646494 1.646494 0.000000 4 H 3.157249 2.574738 2.574738 0.000000 5 H 2.574738 2.574738 3.157249 2.027913 0.000000 6 H 2.574738 3.157249 2.574738 2.027913 2.027913 7 B 2.245293 2.245293 2.245293 1.209689 1.209689 8 N 1.018481 1.018481 1.018481 2.294019 2.294019 6 7 8 6 H 0.000000 7 B 1.209689 0.000000 8 N 2.294019 1.668542 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 1 0 0.000000 0.950604 1.096933 2 1 0 -0.823247 -0.475302 1.096933 3 1 0 0.823247 -0.475302 1.096933 4 1 0 0.000000 -1.170816 -1.241400 5 1 0 -1.013956 0.585408 -1.241400 6 1 0 1.013956 0.585408 -1.241400 7 5 0 0.000000 0.000000 -0.937199 8 7 0 0.000000 0.000000 0.731343 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4907811 17.4950473 17.4950473 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 40.4355030534 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) = -83.2246901165 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 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= 2.30D-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= 9.65D-09 3.37D-05. 8 vectors produced by pass 5 Test12= 3.06D-15 6.67D-09 XBig12= 4.72D-12 6.89D-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= 8.88D-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 -6.67459 -0.94736 -0.54780 -0.54780 Alpha occ. eigenvalues -- -0.50374 -0.34677 -0.26708 -0.26708 Alpha virt. eigenvalues -- 0.02817 0.10589 0.10589 0.18554 0.22071 Alpha virt. eigenvalues -- 0.22071 0.24962 0.45491 0.45491 0.47858 Alpha virt. eigenvalues -- 0.65287 0.65287 0.66872 0.78881 0.80145 Alpha virt. eigenvalues -- 0.80145 0.88741 0.95673 0.95673 0.99953 Alpha virt. eigenvalues -- 1.18502 1.18502 1.44150 1.54896 1.54896 Alpha virt. eigenvalues -- 1.66070 1.76083 1.76083 2.00533 2.08651 Alpha virt. eigenvalues -- 2.18125 2.18125 2.27048 2.27048 2.29432 Alpha virt. eigenvalues -- 2.44337 2.44337 2.44767 2.69187 2.69187 Alpha virt. eigenvalues -- 2.72490 2.90672 2.90672 3.04092 3.16376 Alpha virt. eigenvalues -- 3.21927 3.21927 3.40207 3.40207 3.63682 Alpha virt. eigenvalues -- 4.11343 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (A1)--O (E)--O (E)--O Eigenvalues -- -14.41333 -6.67459 -0.94736 -0.54780 -0.54780 1 1 H 1S 0.00022 0.00012 0.13834 0.00000 0.27404 2 2S -0.00040 0.00134 0.01202 0.00000 0.15460 3 3PX 0.00000 0.00000 0.00000 0.01218 0.00000 4 3PY 0.00008 -0.00013 -0.01847 0.00000 -0.00935 5 3PZ 0.00003 -0.00023 -0.00528 0.00000 -0.00654 6 2 H 1S 0.00022 0.00012 0.13834 -0.23733 -0.13702 7 2S -0.00040 0.00134 0.01202 -0.13389 -0.07730 8 3PX -0.00007 0.00011 0.01599 -0.00397 -0.00932 9 3PY -0.00004 0.00007 0.00923 -0.00932 0.00680 10 3PZ 0.00003 -0.00023 -0.00528 0.00567 0.00327 11 3 H 1S 0.00022 0.00012 0.13834 0.23733 -0.13702 12 2S -0.00040 0.00134 0.01202 0.13389 -0.07730 13 3PX 0.00007 -0.00011 -0.01599 -0.00397 0.00932 14 3PY -0.00004 0.00007 0.00923 0.00932 0.00680 15 3PZ 0.00003 -0.00023 -0.00528 -0.00567 0.00327 16 4 H 1S 0.00004 -0.00063 0.00783 0.00000 -0.02019 17 2S 0.00008 0.00507 0.00792 0.00000 -0.01935 18 3PX 0.00000 0.00000 0.00000 0.00091 0.00000 19 3PY 0.00001 0.00030 0.00134 0.00000 -0.00044 20 3PZ -0.00002 0.00009 0.00083 0.00000 -0.00059 21 5 H 1S 0.00004 -0.00063 0.00783 -0.01749 0.01010 22 2S 0.00008 0.00507 0.00792 -0.01675 0.00967 23 3PX 0.00001 0.00026 0.00116 -0.00011 0.00059 24 3PY -0.00001 -0.00015 -0.00067 0.00059 0.00057 25 3PZ -0.00002 0.00009 0.00083 -0.00051 0.00030 26 6 H 1S 0.00004 -0.00063 0.00783 0.01749 0.01010 27 2S 0.00008 0.00507 0.00792 0.01675 0.00967 28 3PX -0.00001 -0.00026 -0.00116 -0.00011 -0.00059 29 3PY -0.00001 -0.00015 -0.00067 -0.00059 0.00057 30 3PZ -0.00002 0.00009 0.00083 0.00051 0.00030 31 7 B 1S -0.00001 0.99298 -0.02700 0.00000 0.00000 32 2S -0.00017 0.05631 0.03779 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.04739 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.04739 35 2PZ 0.00021 0.00146 0.04145 0.00000 0.00000 36 3S -0.00073 -0.02601 -0.01981 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00000 -0.00180 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00000 -0.00180 39 3PZ -0.00024 -0.00134 -0.00934 0.00000 0.00000 40 4XX 0.00000 -0.00921 -0.00342 0.00000 0.00079 41 4YY 0.00000 -0.00921 -0.00342 0.00000 -0.00079 42 4ZZ 0.00046 -0.00924 0.01342 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00091 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00729 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00729 46 8 N 1S 0.99264 -0.00011 -0.20477 0.00000 0.00000 47 2S 0.03475 0.00002 0.42798 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.49483 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.49483 50 2PZ 0.00085 0.00036 0.06403 0.00000 0.00000 51 3S 0.00450 0.00153 0.43477 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 0.25307 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00000 0.25307 54 3PZ -0.00033 -0.00171 0.02087 0.00000 0.00000 55 4XX -0.00828 -0.00020 -0.00880 0.00000 -0.01243 56 4YY -0.00828 -0.00020 -0.00880 0.00000 0.01243 57 4ZZ -0.00847 -0.00058 -0.00782 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 -0.01435 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.01947 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.01947 6 7 8 9 10 (A1)--O (A1)--O (E)--O (E)--O (A1)--V Eigenvalues -- -0.50374 -0.34677 -0.26708 -0.26708 0.02817 1 1 H 1S 0.06597 0.04115 -0.06623 0.00000 -0.06475 2 2S 0.03291 0.06126 -0.06967 0.00000 -0.84312 3 3PX 0.00000 0.00000 0.00000 -0.00172 0.00000 4 3PY -0.00612 -0.00294 0.00110 0.00000 -0.01190 5 3PZ 0.00819 0.00996 -0.00226 0.00000 -0.00242 6 2 H 1S 0.06597 0.04115 0.03312 0.05736 -0.06475 7 2S 0.03291 0.06126 0.03484 0.06034 -0.84312 8 3PX 0.00530 0.00255 0.00122 0.00039 0.01031 9 3PY 0.00306 0.00147 -0.00102 0.00122 0.00595 10 3PZ 0.00819 0.00996 0.00113 0.00195 -0.00242 11 3 H 1S 0.06597 0.04115 0.03312 -0.05736 -0.06475 12 2S 0.03291 0.06126 0.03484 -0.06034 -0.84312 13 3PX -0.00530 -0.00255 -0.00122 0.00039 -0.01031 14 3PY 0.00306 0.00147 -0.00102 -0.00122 0.00595 15 3PZ 0.00819 0.00996 0.00113 -0.00195 -0.00242 16 4 H 1S -0.10031 0.13718 -0.27190 0.00000 0.01757 17 2S -0.07604 0.14660 -0.31807 0.00000 -0.10514 18 3PX 0.00000 0.00000 0.00000 0.00543 0.00000 19 3PY -0.00732 0.00599 -0.00559 0.00000 0.00167 20 3PZ -0.00295 -0.00066 -0.00495 0.00000 -0.00460 21 5 H 1S -0.10031 0.13718 0.13595 -0.23547 0.01757 22 2S -0.07604 0.14660 0.15904 -0.27546 -0.10514 23 3PX -0.00634 0.00518 0.00477 -0.00284 0.00144 24 3PY 0.00366 -0.00299 0.00267 0.00477 -0.00083 25 3PZ -0.00295 -0.00066 0.00247 -0.00428 -0.00460 26 6 H 1S -0.10031 0.13718 0.13595 0.23547 0.01757 27 2S -0.07604 0.14660 0.15904 0.27546 -0.10514 28 3PX 0.00634 -0.00518 -0.00477 -0.00284 -0.00144 29 3PY 0.00366 -0.00299 0.00267 -0.00477 -0.00083 30 3PZ -0.00295 -0.00066 0.00247 0.00428 -0.00460 31 7 B 1S 0.16048 -0.09549 0.00000 0.00000 -0.01379 32 2S -0.24189 0.16414 0.00000 0.00000 0.01918 33 2PX 0.00000 0.00000 0.00000 0.37443 0.00000 34 2PY 0.00000 0.00000 0.37443 0.00000 0.00000 35 2PZ -0.07393 -0.23482 0.00000 0.00000 -0.11823 36 3S -0.15363 0.13987 0.00000 0.00000 0.21197 37 3PX 0.00000 0.00000 0.00000 0.15715 0.00000 38 3PY 0.00000 0.00000 0.15715 0.00000 0.00000 39 3PZ -0.01269 -0.05004 0.00000 0.00000 -0.22379 40 4XX 0.00310 0.01771 0.02100 0.00000 -0.00123 41 4YY 0.00310 0.01771 -0.02100 0.00000 -0.00123 42 4ZZ -0.01025 -0.03164 0.00000 0.00000 -0.00570 43 4XY 0.00000 0.00000 0.00000 0.02424 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.00595 0.00000 45 4YZ 0.00000 0.00000 -0.00595 0.00000 0.00000 46 8 N 1S 0.01264 0.05037 0.00000 0.00000 -0.13142 47 2S -0.02579 -0.12074 0.00000 0.00000 0.19933 48 2PX 0.00000 0.00000 0.00000 -0.07189 0.00000 49 2PY 0.00000 0.00000 -0.07189 0.00000 0.00000 50 2PZ 0.39086 0.38035 0.00000 0.00000 0.16042 51 3S -0.05285 -0.22914 0.00000 0.00000 1.77354 52 3PX 0.00000 0.00000 0.00000 -0.02330 0.00000 53 3PY 0.00000 0.00000 -0.02330 0.00000 0.00000 54 3PZ 0.24639 0.25629 0.00000 0.00000 0.30135 55 4XX 0.00143 -0.00034 0.00554 0.00000 -0.04114 56 4YY 0.00143 -0.00034 -0.00554 0.00000 -0.04114 57 4ZZ -0.00290 0.01056 0.00000 0.00000 -0.02856 58 4XY 0.00000 0.00000 0.00000 0.00640 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.01586 0.00000 60 4YZ 0.00000 0.00000 -0.01586 0.00000 0.00000 11 12 13 14 15 (E)--V (E)--V (A1)--V (E)--V (E)--V Eigenvalues -- 0.10589 0.10589 0.18554 0.22071 0.22071 1 1 H 1S 0.13869 0.00000 -0.04229 0.00000 -0.05433 2 2S 1.57222 0.00000 -0.43326 0.00000 -0.10386 3 3PX 0.00000 0.00816 0.00000 -0.00143 0.00000 4 3PY 0.00462 0.00000 -0.00205 0.00000 -0.00099 5 3PZ 0.00571 0.00000 0.00400 0.00000 -0.01847 6 2 H 1S -0.06935 0.12011 -0.04229 0.04705 0.02716 7 2S -0.78611 1.36158 -0.43326 0.08995 0.05193 8 3PX 0.00553 -0.00142 0.00178 -0.00110 0.00019 9 3PY -0.00497 -0.00553 0.00103 0.00019 -0.00132 10 3PZ -0.00285 0.00494 0.00400 0.01600 0.00923 11 3 H 1S -0.06935 -0.12011 -0.04229 -0.04705 0.02716 12 2S -0.78611 -1.36158 -0.43326 -0.08995 0.05193 13 3PX -0.00553 -0.00142 -0.00178 -0.00110 -0.00019 14 3PY -0.00497 0.00553 0.00103 -0.00019 -0.00132 15 3PZ -0.00285 -0.00494 0.00400 -0.01600 0.00923 16 4 H 1S -0.00724 0.00000 0.04536 0.00000 0.10412 17 2S 0.02773 0.00000 0.31366 0.00000 1.89579 18 3PX 0.00000 -0.00215 0.00000 0.01726 0.00000 19 3PY 0.00041 0.00000 -0.00390 0.00000 -0.00003 20 3PZ 0.00358 0.00000 0.01321 0.00000 -0.00016 21 5 H 1S 0.00362 0.00627 0.04536 0.09017 -0.05206 22 2S -0.01387 -0.02402 0.31366 1.64180 -0.94789 23 3PX 0.00075 -0.00085 -0.00338 0.00429 0.00749 24 3PY 0.00172 -0.00075 0.00195 0.00749 0.01294 25 3PZ -0.00179 -0.00310 0.01321 -0.00014 0.00008 26 6 H 1S 0.00362 -0.00627 0.04536 -0.09017 -0.05206 27 2S -0.01387 0.02402 0.31366 -1.64180 -0.94789 28 3PX -0.00075 -0.00085 0.00338 0.00429 -0.00749 29 3PY 0.00172 0.00075 0.00195 -0.00749 0.01294 30 3PZ -0.00179 0.00310 0.01321 0.00014 0.00008 31 7 B 1S 0.00000 0.00000 -0.03316 0.00000 0.00000 32 2S 0.00000 0.00000 0.02384 0.00000 0.00000 33 2PX 0.00000 0.03236 0.00000 0.30265 0.00000 34 2PY -0.03236 0.00000 0.00000 0.00000 0.30265 35 2PZ 0.00000 0.00000 0.36114 0.00000 0.00000 36 3S 0.00000 0.00000 0.16979 0.00000 0.00000 37 3PX 0.00000 -0.14093 0.00000 1.89466 0.00000 38 3PY 0.14093 0.00000 0.00000 0.00000 1.89466 39 3PZ 0.00000 0.00000 1.36140 0.00000 0.00000 40 4XX -0.00413 0.00000 0.01403 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-0.00001 0.00001 41 4YY -0.00027 -0.00080 -0.00001 -0.00001 -0.00001 42 4ZZ -0.00074 -0.00269 -0.00002 -0.00001 -0.00001 43 4XY 0.00298 0.00116 0.00003 0.00000 0.00002 44 4XZ 0.00034 0.00014 0.00000 0.00001 -0.00001 45 4YZ 0.00011 0.00005 0.00001 0.00000 0.00000 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 -0.00002 -0.00058 0.00000 0.00000 0.00000 49 2PY -0.00001 -0.00019 0.00000 0.00000 0.00000 50 2PZ -0.00007 -0.00260 0.00000 0.00000 0.00000 51 3S -0.00159 -0.00921 -0.00001 0.00000 0.00004 52 3PX -0.00010 -0.00059 0.00000 0.00000 0.00000 53 3PY -0.00003 -0.00020 0.00000 0.00000 0.00000 54 3PZ -0.00194 -0.00993 0.00002 0.00001 0.00011 55 4XX 0.00000 0.00006 0.00000 0.00000 0.00000 56 4YY 0.00000 -0.00011 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 0.00003 0.00027 0.00000 0.00000 0.00000 60 4YZ 0.00001 0.00009 0.00000 0.00000 0.00000 31 32 33 34 35 31 7 B 1S 2.04323 32 2S 0.00018 0.18011 33 2PX 0.00000 0.00000 0.28488 34 2PY 0.00000 0.00000 0.00000 0.28488 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.12465 36 3S -0.02516 0.09819 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.07328 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.07328 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.01534 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 0.00049 0.00000 0.00000 0.01633 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 0.00726 0.00000 0.00000 0.04445 51 3S 0.00025 -0.00445 0.00000 0.00000 0.04499 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 -0.00272 0.01603 0.00000 0.00000 0.05583 55 4XX 0.00000 -0.00010 0.00000 0.00000 -0.00009 56 4YY 0.00000 -0.00010 0.00000 0.00000 -0.00009 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 0.08847 37 3PX 0.00000 0.04940 38 3PY 0.00000 0.00000 0.04940 39 3PZ 0.00000 0.00000 0.00000 0.00551 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 -0.00363 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 -0.00895 0.00000 0.00000 0.00189 -0.00015 48 2PX 0.00000 -0.00274 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 -0.00274 0.00000 0.00000 50 2PZ 0.00205 0.00000 0.00000 0.00658 -0.00049 51 3S -0.02820 0.00000 0.00000 0.00982 -0.00169 52 3PX 0.00000 -0.00345 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00000 -0.00345 0.00000 0.00000 54 3PZ 0.00223 0.00000 0.00000 0.00781 -0.00333 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 0.00051 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00051 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00172 42 4ZZ -0.00037 0.00274 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 0.00359 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00060 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00060 50 2PZ -0.00049 0.00743 0.00000 0.00000 0.00000 51 3S -0.00169 0.00846 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 -0.00333 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 2.05992 47 2S -0.02647 0.39924 48 2PX 0.00000 0.00000 0.50005 49 2PY 0.00000 0.00000 0.00000 0.50005 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.60307 51 3S -0.03327 0.33387 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.13180 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.13180 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.20265 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 -0.00616 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 0.48870 52 3PX 0.00000 0.12918 53 3PY 0.00000 0.00000 0.12918 54 3PZ 0.00000 0.00000 0.00000 0.25366 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 -0.00765 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 0.50810 2 2S 0.16571 3 3PX 0.00417 4 3PY 0.01324 5 3PZ 0.00657 6 2 H 1S 0.50810 7 2S 0.16571 8 3PX 0.01097 9 3PY 0.00643 10 3PZ 0.00657 11 3 H 1S 0.50810 12 2S 0.16571 13 3PX 0.01097 14 3PY 0.00643 15 3PZ 0.00657 16 4 H 1S 0.52257 17 2S 0.58877 18 3PX 0.00108 19 3PY 0.00364 20 3PZ 0.00090 21 5 H 1S 0.52257 22 2S 0.58877 23 3PX 0.00300 24 3PY 0.00172 25 3PZ 0.00090 26 6 H 1S 0.52257 27 2S 0.58877 28 3PX 0.00300 29 3PY 0.00172 30 3PZ 0.00090 31 7 B 1S 1.99158 32 2S 0.51496 33 2PX 0.60254 34 2PY 0.60254 35 2PZ 0.31494 36 3S 0.33500 37 3PX 0.25512 38 3PY 0.25512 39 3PZ 0.04281 40 4XX 0.01263 41 4YY 0.01263 42 4ZZ 0.00899 43 4XY 0.00959 44 4XZ 0.00280 45 4YZ 0.00280 46 8 N 1S 1.99170 47 2S 0.78803 48 2PX 0.80880 49 2PY 0.80880 50 2PZ 0.92303 51 3S 0.84756 52 3PX 0.43251 53 3PY 0.43251 54 3PZ 0.57304 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 0.418997 -0.021364 -0.021364 0.003400 -0.001437 -0.001437 2 H -0.021364 0.418997 -0.021364 -0.001437 -0.001437 0.003400 3 H -0.021364 -0.021364 0.418997 -0.001437 0.003400 -0.001437 4 H 0.003400 -0.001437 -0.001437 0.766689 -0.020045 -0.020045 5 H -0.001437 -0.001437 0.003400 -0.020045 0.766689 -0.020045 6 H -0.001437 0.003400 -0.001437 -0.020045 -0.020045 0.766689 7 B -0.017511 -0.017511 -0.017511 0.417384 0.417384 0.417384 8 N 0.338501 0.338501 0.338501 -0.027558 -0.027558 -0.027558 7 8 1 H -0.017511 0.338501 2 H -0.017511 0.338501 3 H -0.017511 0.338501 4 H 0.417384 -0.027558 5 H 0.417384 -0.027558 6 H 0.417384 -0.027558 7 B 3.581754 0.182687 8 N 0.182687 6.476216 Mulliken charges: 1 1 H 0.302216 2 H 0.302216 3 H 0.302216 4 H -0.116951 5 H -0.116951 6 H -0.116951 7 B 0.035940 8 N -0.591733 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.314914 8 N 0.314914 APT charges: 1 1 H 0.180532 2 H 0.180537 3 H 0.180537 4 H -0.235336 5 H -0.235334 6 H -0.235334 7 B 0.527901 8 N -0.363515 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 7 B -0.178102 8 N 0.178090 Electronic spatial extent (au): = 117.9512 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5626 Tot= 5.5626 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5738 YY= -15.5738 ZZ= -16.1044 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1769 YY= 0.1769 ZZ= -0.3537 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.5905 ZZZ= 18.3869 XYY= 0.0000 XXY= -1.5905 XXZ= 8.1056 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1056 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2843 YYYY= -34.2843 ZZZZ= -106.7162 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.7837 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4281 XXZZ= -23.5216 YYZZ= -23.5216 XXYZ= -0.7837 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.043550305340D+01 E-N=-2.729591244375D+02 KE= 8.236777604480D+01 Symmetry A' KE= 7.822499101832D+01 Symmetry A" KE= 4.142785026483D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.413328 21.956804 2 (A1)--O -6.674593 10.799436 3 (A1)--O -0.947358 1.854123 4 (E)--O -0.547796 1.348012 5 (E)--O -0.547796 1.348012 6 (A1)--O -0.503739 1.215938 7 (A1)--O -0.346771 1.214802 8 (E)--O -0.267077 0.723380 9 (E)--O -0.267077 0.723380 10 (A1)--V 0.028173 1.063308 11 (E)--V 0.105889 1.056007 12 (E)--V 0.105889 1.056007 13 (A1)--V 0.185539 1.079151 14 (E)--V 0.220709 0.666325 15 (E)--V 0.220709 0.666325 16 (A1)--V 0.249615 1.207037 17 (E)--V 0.454914 1.389407 18 (E)--V 0.454914 1.389407 19 (A1)--V 0.478585 1.641352 20 (E)--V 0.652875 1.724098 21 (E)--V 0.652875 1.724098 22 (A1)--V 0.668715 2.060980 23 (A1)--V 0.788814 2.227478 24 (E)--V 0.801452 2.818098 25 (E)--V 0.801452 2.818098 26 (A1)--V 0.887412 2.303550 27 (E)--V 0.956732 2.076649 28 (E)--V 0.956732 2.076649 29 (A1)--V 0.999535 2.325236 30 (E)--V 1.185020 2.115895 31 (E)--V 1.185020 2.115895 32 (A1)--V 1.441501 2.589451 33 (E)--V 1.548965 2.505604 34 (E)--V 1.548965 2.505604 35 (A1)--V 1.660704 2.851522 36 (E)--V 1.760832 2.730268 37 (E)--V 1.760832 2.730268 38 (A2)--V 2.005330 2.906721 39 (A2)--V 2.086512 2.772351 40 (E)--V 2.181247 3.442308 41 (E)--V 2.181247 3.442308 42 (E)--V 2.270481 3.109836 43 (E)--V 2.270481 3.109836 44 (A1)--V 2.294322 3.614246 45 (E)--V 2.443372 3.301962 46 (E)--V 2.443372 3.301962 47 (A1)--V 2.447672 3.174008 48 (E)--V 2.691872 3.490316 49 (E)--V 2.691872 3.490316 50 (A1)--V 2.724896 3.722298 51 (E)--V 2.906725 3.974296 52 (E)--V 2.906725 3.974296 53 (A1)--V 3.040924 4.392880 54 (A1)--V 3.163757 5.630142 55 (E)--V 3.219266 4.594707 56 (E)--V 3.219266 4.594707 57 (E)--V 3.402072 5.213047 58 (E)--V 3.402072 5.213047 59 (A1)--V 3.636824 7.739137 60 (A1)--V 4.113428 9.217183 Total kinetic energy from orbitals= 8.236777604480D+01 Exact polarizability: 24.103 0.000 24.102 0.000 0.000 22.950 Approx polarizability: 31.233 0.000 31.233 0.000 0.000 26.337 ******************************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 freq and MOs 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) 0.56158 0.09991 2 H 1 S Ryd( 2S) 0.00110 0.55193 3 H 1 px Ryd( 2p) 0.00022 2.29803 4 H 1 py Ryd( 2p) 0.00056 2.91490 5 H 1 pz Ryd( 2p) 0.00031 2.37518 6 H 2 S Val( 1S) 0.56158 0.09991 7 H 2 S Ryd( 2S) 0.00110 0.55193 8 H 2 px Ryd( 2p) 0.00048 2.76069 9 H 2 py Ryd( 2p) 0.00031 2.45225 10 H 2 pz Ryd( 2p) 0.00031 2.37518 11 H 3 S Val( 1S) 0.56158 0.09991 12 H 3 S Ryd( 2S) 0.00110 0.55193 13 H 3 px Ryd( 2p) 0.00048 2.76069 14 H 3 py Ryd( 2p) 0.00031 2.45225 15 H 3 pz Ryd( 2p) 0.00031 2.37518 16 H 4 S Val( 1S) 1.05830 0.04398 17 H 4 S Ryd( 2S) 0.00014 0.80205 18 H 4 px Ryd( 2p) 0.00001 2.33180 19 H 4 py Ryd( 2p) 0.00029 2.90439 20 H 4 pz Ryd( 2p) 0.00008 2.33614 21 H 5 S Val( 1S) 1.05830 0.04398 22 H 5 S Ryd( 2S) 0.00014 0.80205 23 H 5 px Ryd( 2p) 0.00022 2.76124 24 H 5 py Ryd( 2p) 0.00008 2.47495 25 H 5 pz Ryd( 2p) 0.00008 2.33614 26 H 6 S Val( 1S) 1.05830 0.04398 27 H 6 S Ryd( 2S) 0.00014 0.80205 28 H 6 px Ryd( 2p) 0.00022 2.76124 29 H 6 py Ryd( 2p) 0.00008 2.47495 30 H 6 pz Ryd( 2p) 0.00008 2.33614 31 B 7 S Cor( 1S) 1.99948 -6.58892 32 B 7 S Val( 2S) 0.85102 0.04295 33 B 7 S Ryd( 3S) 0.00019 0.80541 34 B 7 S Ryd( 4S) 0.00001 3.57273 35 B 7 px Val( 2p) 0.95393 0.11570 36 B 7 px Ryd( 3p) 0.00097 0.44944 37 B 7 py Val( 2p) 0.95393 0.11570 38 B 7 py Ryd( 3p) 0.00097 0.44944 39 B 7 pz Val( 2p) 0.40498 0.09570 40 B 7 pz Ryd( 3p) 0.00132 0.48332 41 B 7 dxy Ryd( 3d) 0.00093 1.98524 42 B 7 dxz Ryd( 3d) 0.00008 1.70304 43 B 7 dyz Ryd( 3d) 0.00008 1.70304 44 B 7 dx2y2 Ryd( 3d) 0.00093 1.98524 45 B 7 dz2 Ryd( 3d) 0.00143 1.93905 46 N 8 S Cor( 1S) 1.99973 -14.26079 47 N 8 S Val( 2S) 1.43849 -0.67172 48 N 8 S Ryd( 3S) 0.00104 1.39030 49 N 8 S Ryd( 4S) 0.00000 3.83674 50 N 8 px Val( 2p) 1.44423 -0.27984 51 N 8 px Ryd( 3p) 0.00047 0.76242 52 N 8 py Val( 2p) 1.44423 -0.27984 53 N 8 py Ryd( 3p) 0.00047 0.76242 54 N 8 pz Val( 2p) 1.62711 -0.30106 55 N 8 pz Ryd( 3p) 0.00338 0.80007 56 N 8 dxy Ryd( 3d) 0.00029 2.38742 57 N 8 dxz Ryd( 3d) 0.00112 2.16277 58 N 8 dyz Ryd( 3d) 0.00112 2.16277 59 N 8 dx2y2 Ryd( 3d) 0.00029 2.38742 60 N 8 dz2 Ryd( 3d) 0.00004 2.30050 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 0.43623 0.00000 0.56158 0.00219 0.56377 H 2 0.43623 0.00000 0.56158 0.00219 0.56377 H 3 0.43623 0.00000 0.56158 0.00219 0.56377 H 4 -0.05882 0.00000 1.05830 0.00052 1.05882 H 5 -0.05882 0.00000 1.05830 0.00052 1.05882 H 6 -0.05882 0.00000 1.05830 0.00052 1.05882 B 7 -0.17024 1.99948 3.16385 0.00690 5.17024 N 8 -0.96200 1.99973 5.95407 0.00820 7.96200 ======================================================================= * Total * 0.00000 3.99921 13.97757 0.02323 18.00000 Natural Population -------------------------------------------------------- Core 3.99921 ( 99.9802% of 4) Valence 13.97757 ( 99.8398% of 14) Natural Minimal Basis 17.97677 ( 99.8710% of 18) Natural Rydberg Basis 0.02323 ( 0.1290% 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 17.95505 0.04495 2 7 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99920 ( 99.980% of 4) Valence Lewis 13.95584 ( 99.685% of 14) ================== ============================ Total Lewis 17.95505 ( 99.750% of 18) ----------------------------------------------------- Valence non-Lewis 0.03575 ( 0.199% of 18) Rydberg non-Lewis 0.00920 ( 0.051% of 18) ================== ============================ Total non-Lewis 0.04495 ( 0.250% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99649) BD ( 1) H 1 - N 8 ( 27.86%) 0.5279* H 1 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0000 -0.0312 -0.0049 ( 72.14%) 0.8493* N 8 s( 21.54%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.0000 0.0000 0.8160 0.0146 0.3434 0.0045 0.0000 0.0000 0.0199 -0.0114 -0.0020 2. (1.99649) BD ( 1) H 2 - N 8 ( 27.86%) 0.5279* H 2 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0270 -0.0156 0.0049 ( 72.14%) 0.8493* N 8 s( 21.54%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 0.7067 0.0127 0.4080 0.0073 -0.3434 -0.0045 -0.0098 0.0172 0.0099 -0.0057 0.0020 3. (1.99649) BD ( 1) H 3 - N 8 ( 27.86%) 0.5279* H 3 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0270 0.0156 -0.0049 ( 72.14%) 0.8493* N 8 s( 21.54%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.7067 0.0127 -0.4080 -0.0073 0.3434 0.0045 -0.0098 0.0172 -0.0099 0.0057 -0.0020 4. (1.99085) BD ( 1) H 4 - B 7 ( 53.13%) 0.7289* H 4 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0000 0.0162 0.0080 ( 46.87%) 0.6846* B 7 s( 28.19%)p 2.54( 71.72%)d 0.00( 0.09%) -0.0001 0.5309 0.0027 0.0000 0.0000 0.0000 -0.8161 0.0069 -0.2258 -0.0154 0.0000 0.0000 0.0040 -0.0253 -0.0157 5. (1.99085) BD ( 1) H 5 - B 7 ( 53.13%) 0.7289* H 5 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0140 -0.0081 0.0080 ( 46.87%) 0.6846* B 7 s( 28.19%)p 2.54( 71.72%)d 0.00( 0.09%) -0.0001 0.5309 0.0027 0.0000 -0.7067 0.0060 0.4080 -0.0035 -0.2258 -0.0154 -0.0219 0.0034 -0.0020 0.0127 -0.0157 6. (1.99085) BD ( 1) H 6 - B 7 ( 53.13%) 0.7289* H 6 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0140 -0.0081 0.0080 ( 46.87%) 0.6846* B 7 s( 28.19%)p 2.54( 71.72%)d 0.00( 0.09%) -0.0001 0.5309 0.0027 0.0000 0.7067 -0.0060 0.4080 -0.0035 -0.2258 -0.0154 0.0219 -0.0034 -0.0020 0.0127 -0.0157 7. (1.99381) BD ( 1) B 7 - N 8 ( 18.11%) 0.4255* B 7 s( 15.46%)p 5.45( 84.28%)d 0.02( 0.26%) -0.0001 -0.3927 0.0205 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.9177 -0.0260 0.0000 0.0000 0.0000 0.0000 -0.0506 ( 81.89%) 0.9050* N 8 s( 35.33%)p 1.83( 64.67%)d 0.00( 0.00%) -0.0001 -0.5942 -0.0161 -0.0003 0.0000 0.0000 0.0000 0.0000 0.8030 -0.0435 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( 91.17%)p 0.10( 8.83%) 0.0016 0.9548 0.0000 -0.0415 0.2942 11. (0.00022) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 12. (0.00021) RY*( 3) H 1 s( 8.83%)p10.33( 91.17%) 0.0002 0.2971 0.0000 0.1385 -0.9447 13. (0.00001) RY*( 4) H 1 s( 0.10%)p99.99( 99.90%) 14. (0.00119) RY*( 1) H 2 s( 91.17%)p 0.10( 8.83%) 0.0016 0.9548 0.0359 0.0207 0.2942 15. (0.00022) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 0.8660 0.0000 16. (0.00021) RY*( 3) H 2 s( 8.83%)p10.33( 91.17%) 0.0002 0.2971 -0.1200 -0.0693 -0.9447 17. (0.00001) RY*( 4) H 2 s( 0.10%)p99.99( 99.90%) 18. (0.00119) RY*( 1) H 3 s( 91.17%)p 0.10( 8.83%) 0.0016 0.9548 -0.0359 0.0207 0.2942 19. (0.00022) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5000 0.8660 0.0000 20. (0.00021) RY*( 3) H 3 s( 8.83%)p10.33( 91.17%) 0.0002 0.2971 0.1200 -0.0693 -0.9447 21. (0.00001) RY*( 4) H 3 s( 0.10%)p99.99( 99.90%) 22. (0.00014) RY*( 1) H 4 s( 97.94%)p 0.02( 2.06%) -0.0007 0.9896 0.0000 -0.0349 0.1392 23. (0.00001) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 24. (0.00001) RY*( 3) H 4 s( 0.15%)p99.99( 99.85%) 25. (0.00001) RY*( 4) H 4 s( 1.95%)p50.37( 98.05%) 26. (0.00014) RY*( 1) H 5 s( 97.94%)p 0.02( 2.06%) -0.0007 0.9896 -0.0302 0.0174 0.1392 27. (0.00001) RY*( 2) H 5 s( 0.11%)p99.99( 99.89%) 28. (0.00001) RY*( 3) H 5 s( 0.04%)p99.99( 99.96%) 29. (0.00001) RY*( 4) H 5 s( 1.95%)p50.37( 98.05%) 30. (0.00014) RY*( 1) H 6 s( 97.94%)p 0.02( 2.06%) -0.0007 0.9896 0.0302 0.0174 0.1392 31. (0.00001) RY*( 2) H 6 s( 0.11%)p99.99( 99.89%) 32. (0.00001) RY*( 3) H 6 s( 0.04%)p99.99( 99.96%) 33. (0.00001) RY*( 4) H 6 s( 1.95%)p50.37( 98.05%) 34. (0.00100) RY*( 1) B 7 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 35. (0.00100) RY*( 2) B 7 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 36. (0.00066) RY*( 3) B 7 s( 1.83%)p51.09( 93.55%)d 2.52( 4.62%) 0.0000 0.0148 -0.0555 0.1225 0.0000 0.0000 0.0000 0.0000 -0.0468 0.9661 0.0000 0.0000 0.0000 0.0000 0.2149 37. (0.00002) RY*( 4) B 7 s( 99.00%)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%)d54.36( 98.19%) 40. (0.00000) RY*( 7) B 7 s( 0.00%)p 1.00( 5.83%)d16.16( 94.17%) 41. (0.00000) RY*( 8) B 7 s( 0.00%)p 1.00( 6.03%)d15.59( 93.97%) 42. (0.00000) RY*( 9) B 7 s( 0.00%)p 1.00( 1.61%)d61.21( 98.39%) 43. (0.00000) RY*(10) B 7 s( 0.75%)p 6.77( 5.07%)d99.99( 94.19%) 44. (0.00048) RY*( 1) N 8 s( 59.82%)p 0.63( 37.82%)d 0.04( 2.36%) 0.0000 -0.0191 0.7726 -0.0314 0.0000 0.0000 0.0000 0.0000 0.0350 0.6140 0.0000 0.0000 0.0000 0.0000 -0.1537 45. (0.00032) RY*( 2) N 8 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0000 -0.0258 -0.0555 0.0000 0.0000 0.0000 0.0000 -0.2203 0.9735 0.0000 0.0000 0.0000 46. (0.00032) RY*( 3) N 8 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0258 -0.0555 0.0000 0.0000 0.0000 0.0000 0.9735 -0.2203 0.0000 47. (0.00003) RY*( 4) N 8 s( 38.71%)p 1.58( 61.23%)d 0.00( 0.07%) 48. (0.00000) RY*( 5) N 8 s( 99.68%)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( 99.70%)d 0.00( 0.30%) 51. (0.00000) RY*( 8) N 8 s( 0.00%)p 1.00( 99.68%)d 0.00( 0.32%) 52. (0.00000) RY*( 9) N 8 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 53. (0.00000) RY*(10) N 8 s( 1.86%)p 0.31( 0.57%)d52.55( 97.57%) 54. (0.00811) BD*( 1) H 1 - N 8 ( 72.14%) 0.8493* H 1 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0000 -0.0312 -0.0049 ( 27.86%) -0.5279* N 8 s( 21.54%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.0000 0.0000 0.8160 0.0146 0.3434 0.0045 0.0000 0.0000 0.0199 -0.0114 -0.0020 55. (0.00811) BD*( 1) H 2 - N 8 ( 72.14%) 0.8493* H 2 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0270 -0.0156 0.0049 ( 27.86%) -0.5279* N 8 s( 21.54%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 0.7067 0.0127 0.4080 0.0073 -0.3434 -0.0045 -0.0098 0.0172 0.0099 -0.0057 0.0020 56. (0.00811) BD*( 1) H 3 - N 8 ( 72.14%) 0.8493* H 3 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0270 0.0156 -0.0049 ( 27.86%) -0.5279* N 8 s( 21.54%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.7067 0.0127 -0.4080 -0.0073 0.3434 0.0045 -0.0098 0.0172 -0.0099 0.0057 -0.0020 57. (0.00206) BD*( 1) H 4 - B 7 ( 46.87%) 0.6846* H 4 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0000 -0.0162 -0.0080 ( 53.13%) -0.7289* B 7 s( 28.19%)p 2.54( 71.72%)d 0.00( 0.09%) 0.0001 -0.5309 -0.0027 0.0000 0.0000 0.0000 0.8161 -0.0069 0.2258 0.0154 0.0000 0.0000 -0.0040 0.0253 0.0157 58. (0.00206) BD*( 1) H 5 - B 7 ( 46.87%) 0.6846* H 5 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 -0.0140 0.0081 -0.0080 ( 53.13%) -0.7289* B 7 s( 28.19%)p 2.54( 71.72%)d 0.00( 0.09%) 0.0001 -0.5309 -0.0027 0.0000 0.7067 -0.0060 -0.4080 0.0035 0.2258 0.0154 0.0219 -0.0034 0.0020 -0.0127 0.0157 59. (0.00206) BD*( 1) H 6 - B 7 ( 46.87%) 0.6846* H 6 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0140 0.0081 -0.0080 ( 53.13%) -0.7289* B 7 s( 28.19%)p 2.54( 71.72%)d 0.00( 0.09%) 0.0001 -0.5309 -0.0027 0.0000 -0.7067 0.0060 -0.4080 0.0035 0.2258 0.0154 -0.0219 0.0034 0.0020 -0.0127 0.0157 60. (0.00525) BD*( 1) B 7 - N 8 ( 81.89%) 0.9050* B 7 s( 15.46%)p 5.45( 84.28%)d 0.02( 0.26%) -0.0001 -0.3927 0.0205 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.9177 -0.0260 0.0000 0.0000 0.0000 0.0000 -0.0506 ( 18.11%) -0.4255* N 8 s( 35.33%)p 1.83( 64.67%)d 0.00( 0.00%) -0.0001 -0.5942 -0.0161 -0.0003 0.0000 0.0000 0.0000 0.0000 0.8030 -0.0435 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 8 111.0 270.0 -- -- -- 67.3 90.0 1.7 2. BD ( 1) H 2 - N 8 111.0 30.0 -- -- -- 67.3 210.0 1.7 3. BD ( 1) H 3 - N 8 111.0 150.0 -- -- -- 67.3 330.0 1.7 4. BD ( 1) H 4 - B 7 75.4 90.0 -- -- -- 106.6 270.0 2.0 5. BD ( 1) H 5 - B 7 75.4 330.0 -- -- -- 106.6 150.0 2.0 6. BD ( 1) H 6 - B 7 75.4 210.0 -- -- -- 106.6 30.0 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 / 35. RY*( 2) B 7 0.52 1.22 0.023 1. BD ( 1) H 1 - N 8 / 60. BD*( 1) B 7 - N 8 0.80 0.94 0.025 2. BD ( 1) H 2 - N 8 / 60. BD*( 1) B 7 - N 8 0.80 0.94 0.025 3. BD ( 1) H 3 - N 8 / 60. BD*( 1) B 7 - N 8 0.80 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 0.034 7. BD ( 1) B 7 - N 8 / 55. BD*( 1) H 2 - N 8 1.47 1.02 0.034 7. BD ( 1) B 7 - N 8 / 56. BD*( 1) H 3 - N 8 1.47 1.02 0.034 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 1.99649 -0.67479 60(g),35(v) 2. BD ( 1) H 2 - N 8 1.99649 -0.67479 60(g) 3. BD ( 1) H 3 - N 8 1.99649 -0.67479 60(g) 4. BD ( 1) H 4 - B 7 1.99085 -0.33992 54(v),60(g) 5. BD ( 1) H 5 - B 7 1.99085 -0.33992 56(v),60(g) 6. BD ( 1) H 6 - B 7 1.99085 -0.33992 55(v),60(g) 7. BD ( 1) B 7 - N 8 1.99381 -0.59763 54(g),55(g),56(g),10(v) 14(v),18(v) 8. CR ( 1) B 7 1.99947 -6.58899 60(g) 9. CR ( 1) N 8 1.99973 -14.26067 36(v),60(g) 10. RY*( 1) H 1 0.00119 0.72010 11. RY*( 2) H 1 0.00022 2.29803 12. RY*( 3) H 1 0.00021 2.15137 13. RY*( 4) H 1 0.00001 2.96040 14. RY*( 1) H 2 0.00119 0.72010 15. RY*( 2) H 2 0.00022 2.29803 16. RY*( 3) H 2 0.00021 2.15137 17. RY*( 4) H 2 0.00001 2.96040 18. RY*( 1) H 3 0.00119 0.72010 19. RY*( 2) H 3 0.00022 2.29803 20. RY*( 3) H 3 0.00021 2.15137 21. RY*( 4) H 3 0.00001 2.96040 22. RY*( 1) H 4 0.00014 0.83262 23. RY*( 2) H 4 0.00001 2.33180 24. RY*( 3) H 4 0.00001 2.90680 25. RY*( 4) H 4 0.00001 2.30095 26. RY*( 1) H 5 0.00014 0.83262 27. RY*( 2) H 5 0.00001 2.76316 28. RY*( 3) H 5 0.00001 2.47545 29. RY*( 4) H 5 0.00001 2.30095 30. RY*( 1) H 6 0.00014 0.83262 31. RY*( 2) H 6 0.00001 2.76316 32. RY*( 3) H 6 0.00001 2.47545 33. RY*( 4) H 6 0.00001 2.30095 34. RY*( 1) B 7 0.00100 0.54796 35. RY*( 2) B 7 0.00100 0.54796 36. RY*( 3) B 7 0.00066 0.60750 37. RY*( 4) B 7 0.00002 0.82441 38. RY*( 5) B 7 0.00000 3.51433 39. RY*( 6) B 7 0.00000 1.95293 40. RY*( 7) B 7 0.00000 1.63058 41. RY*( 8) B 7 0.00000 1.63787 42. RY*( 9) B 7 0.00000 1.94563 43. RY*( 10) B 7 0.00000 1.83606 44. RY*( 1) N 8 0.00048 1.25745 45. RY*( 2) N 8 0.00032 2.28915 46. RY*( 3) N 8 0.00032 2.28915 47. RY*( 4) N 8 0.00003 0.95552 48. RY*( 5) N 8 0.00000 3.82304 49. RY*( 6) N 8 0.00000 2.25305 50. RY*( 7) N 8 0.00000 0.76425 51. RY*( 8) N 8 0.00000 0.76584 52. RY*( 9) N 8 0.00000 2.25146 53. RY*( 10) N 8 0.00000 2.29863 54. BD*( 1) H 1 - N 8 0.00811 0.41827 55. BD*( 1) H 2 - N 8 0.00811 0.41827 56. BD*( 1) H 3 - N 8 0.00811 0.41827 57. BD*( 1) H 4 - B 7 0.00206 0.48726 58. BD*( 1) H 5 - B 7 0.00206 0.48726 59. BD*( 1) H 6 - B 7 0.00206 0.48726 60. BD*( 1) B 7 - N 8 0.00525 0.26733 ------------------------------- Total Lewis 17.95505 ( 99.7503%) Valence non-Lewis 0.03575 ( 0.1986%) 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 --- -0.1948 -0.0607 -0.0067 10.8243 16.5775 16.5866 Low frequencies --- 263.0568 631.4015 638.8808 Diagonal vibrational polarizability: 2.5458216 2.5458390 5.0344744 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 -- 263.0409 631.4015 638.8805 Red. masses -- 1.0078 5.0023 1.0452 Frc consts -- 0.0411 1.1750 0.2513 IR Inten -- 0.0000 14.1052 3.5588 Atom AN X Y Z X Y Z X Y Z 1 1 -0.45 0.00 0.00 0.00 0.00 -0.36 0.00 -0.17 0.59 2 1 0.22 -0.39 0.00 0.00 0.00 -0.36 0.02 -0.20 -0.29 3 1 0.22 0.39 0.00 0.00 0.00 -0.36 -0.02 -0.20 -0.29 4 1 -0.36 0.00 0.00 0.00 0.03 0.29 0.00 -0.11 0.46 5 1 0.18 0.32 0.00 0.03 -0.02 0.29 -0.02 -0.14 -0.23 6 1 0.18 -0.32 0.00 -0.03 -0.02 0.29 0.02 -0.14 -0.23 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 -- 638.8810 1068.9245 1068.9260 Red. masses -- 1.0452 1.3343 1.3343 Frc consts -- 0.2513 0.8982 0.8982 IR Inten -- 3.5564 40.5314 40.5336 Atom AN X Y Z X Y Z X Y Z 1 1 -0.21 0.00 0.00 0.00 0.07 -0.45 -0.13 0.00 0.00 2 1 -0.18 0.02 -0.51 -0.03 0.11 0.22 -0.08 0.03 -0.39 3 1 -0.18 -0.02 0.51 0.03 0.11 0.22 -0.08 -0.03 0.39 4 1 -0.15 0.00 0.00 0.00 -0.04 0.63 0.17 0.00 0.00 5 1 -0.12 -0.02 0.40 -0.06 -0.14 -0.31 0.07 0.06 -0.55 6 1 -0.12 0.02 -0.40 0.06 -0.14 -0.31 0.07 -0.06 0.55 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 A1 E E Frequencies -- 1196.1928 1203.2668 1203.2670 Red. masses -- 1.1451 1.0609 1.0609 Frc consts -- 0.9653 0.9050 0.9050 IR Inten -- 109.1229 3.4904 3.4911 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 -0.02 2 1 0.00 0.00 -0.02 0.00 0.01 0.02 0.01 -0.01 0.01 3 1 0.00 0.00 -0.02 0.00 -0.01 -0.02 -0.01 -0.01 0.01 4 1 0.00 -0.17 0.55 0.75 0.00 0.00 0.00 -0.13 0.28 5 1 -0.15 0.09 0.55 0.09 0.38 0.24 0.38 0.53 -0.14 6 1 0.15 0.09 0.55 0.09 -0.38 -0.24 -0.38 0.53 -0.14 7 5 0.00 0.00 -0.11 -0.07 0.00 0.00 0.00 -0.07 0.00 8 7 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 10 11 12 A1 E E Frequencies -- 1329.7065 1676.5181 1676.5186 Red. masses -- 1.1792 1.0555 1.0555 Frc consts -- 1.2285 1.7479 1.7479 IR Inten -- 113.5945 27.5319 27.5321 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.21 0.53 0.75 0.00 0.00 0.00 -0.15 0.29 2 1 0.18 0.11 0.53 0.08 -0.39 -0.25 -0.39 0.52 -0.14 3 1 -0.18 0.11 0.53 0.08 0.39 0.25 0.39 0.52 -0.14 4 1 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 -0.01 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 5 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 8 7 0.00 0.00 -0.11 -0.06 0.00 0.00 0.00 -0.06 0.00 13 14 15 A1 E E Frequencies -- 2472.4175 2532.8313 2532.8317 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6800 4.2244 4.2244 IR Inten -- 67.1073 231.1546 231.1298 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 0.00 -0.01 0.01 2 1 0.00 0.00 -0.01 -0.01 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 1 0.00 0.56 0.15 -0.01 0.00 0.00 0.00 0.78 0.21 5 1 0.48 -0.28 0.15 0.58 -0.35 0.19 -0.35 0.18 -0.11 6 1 -0.48 -0.28 0.15 0.58 0.35 -0.19 0.35 0.18 -0.11 7 5 0.00 0.00 -0.04 -0.10 0.00 0.00 0.00 -0.10 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 A1 E E Frequencies -- 3463.9481 3580.8409 3580.8412 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2606 8.2504 8.2504 IR Inten -- 2.5141 27.8866 27.8867 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.55 0.18 0.00 0.76 0.28 -0.02 0.00 0.00 2 1 -0.47 -0.27 0.18 0.34 0.18 -0.14 0.57 0.34 -0.25 3 1 0.47 -0.27 0.18 -0.34 0.18 -0.14 0.57 -0.34 0.25 4 1 0.00 0.00 0.00 0.00 0.01 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 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 0.00 -0.08 0.00 -0.08 0.00 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 -- 24.55738 103.15726 103.15726 X 0.00000 0.99582 0.09137 Y 0.00000 -0.09137 0.99582 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 3.52700 0.83963 0.83963 Rotational constants (GHZ): 73.49078 17.49505 17.49505 Zero-point vibrational energy 183981.1 (Joules/Mol) 43.97253 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 378.46 908.44 919.21 919.21 1537.94 (Kelvin) 1537.94 1721.05 1731.23 1731.23 1913.15 2412.13 2412.13 3557.25 3644.17 3644.18 4983.84 5152.02 5152.03 Zero-point correction= 0.070075 (Hartree/Particle) Thermal correction to Energy= 0.073920 Thermal correction to Enthalpy= 0.074864 Thermal correction to Gibbs Free Energy= 0.047610 Sum of electronic and zero-point Energies= -83.154615 Sum of electronic and thermal Energies= -83.150770 Sum of electronic and thermal Enthalpies= -83.149826 Sum of electronic and thermal Free Energies= -83.177080 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.385 12.016 57.362 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 18.013 Vibrational 44.608 6.055 3.116 Vibration 1 0.670 1.741 1.642 Q Log10(Q) Ln(Q) Total Bot 0.126220D-21 -21.898873 -50.424019 Total V=0 0.215367D+11 10.333179 23.793025 Vib (Bot) 0.961761D-32 -32.016933 -73.721712 Vib (Bot) 1 0.737299D+00 -0.132356 -0.304761 Vib (V=0) 0.164104D+01 0.215120 0.495332 Vib (V=0) 1 0.139085D+01 0.143280 0.329914 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 1 0.000000000 0.000002287 -0.000038829 2 1 -0.000001980 -0.000001143 -0.000038829 3 1 0.000001980 -0.000001143 -0.000038829 4 1 0.000000000 -0.000015433 -0.000036101 5 1 -0.000013365 0.000007716 -0.000036101 6 1 0.000013365 0.000007716 -0.000036101 7 5 0.000000000 0.000000000 0.000236928 8 7 0.000000000 0.000000000 -0.000012137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000236928 RMS 0.000052220 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 0.04243 0.05831 Eigenvalues --- 0.05831 0.08904 0.08904 0.12355 0.14026 Eigenvalues --- 0.14026 0.19810 0.30426 0.50898 0.50898 Eigenvalues --- 0.61218 0.94762 0.94762 Angle between quadratic step and forces= 38.47 degrees. ClnCor: largest displacement from symmetrization is 7.61D-08 for atom 3. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.48D-16 for atom 3. TrRot= 0.000000 0.000000 0.000140 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 1.79638 0.00000 0.00000 0.00016 0.00016 1.79654 Z1 2.07290 -0.00004 0.00000 -0.00075 -0.00061 2.07229 X2 -1.55571 0.00000 0.00000 -0.00013 -0.00013 -1.55585 Y2 -0.89819 0.00000 0.00000 -0.00008 -0.00008 -0.89827 Z2 2.07290 -0.00004 0.00000 -0.00075 -0.00061 2.07229 X3 1.55571 0.00000 0.00000 0.00013 0.00013 1.55585 Y3 -0.89819 0.00000 0.00000 -0.00008 -0.00008 -0.89827 Z3 2.07290 -0.00004 0.00000 -0.00075 -0.00061 2.07229 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 -2.21252 -0.00002 0.00000 0.00014 0.00014 -2.21238 Z4 -2.34591 -0.00004 0.00000 0.00005 0.00019 -2.34572 X5 -1.91610 -0.00001 0.00000 0.00013 0.00013 -1.91597 Y5 1.10626 0.00001 0.00000 -0.00007 -0.00007 1.10619 Z5 -2.34591 -0.00004 0.00000 0.00005 0.00019 -2.34572 X6 1.91610 0.00001 0.00000 -0.00013 -0.00013 1.91597 Y6 1.10626 0.00001 0.00000 -0.00007 -0.00007 1.10619 Z6 -2.34591 -0.00004 0.00000 0.00005 0.00019 -2.34572 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 -1.77105 0.00024 0.00000 0.00121 0.00135 -1.76970 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 1.38204 -0.00001 0.00000 -0.00023 -0.00009 1.38195 Item Value Threshold Converged? Maximum Force 0.000237 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.001353 0.001800 YES RMS Displacement 0.000365 0.001200 YES Predicted change in Energy=-1.832252D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-135|Freq|RB3LYP|6-31G(d,p)|B1H6N1|ASP216|15 -May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity| |NH3BH3 freq and MOs||0,1|H,0.0000000003,0.950604,1.09693272|H,-0.8232 472131,-0.4753019997,1.09693272|H,0.8232472128,-0.4753020003,1.0969327 2|H,-0.0000000004,-1.170816,-1.24140028|H,-1.0139563989,0.5854080004,- 1.24140028|H,1.0139563994,0.5854079996,-1.24140028|B,0.,0.,-0.93719928 |N,0.,0.,0.73134272||Version=EM64W-G09RevD.01|State=1-A1|HF=-83.224690 1|RMSD=5.635e-009|RMSF=5.222e-005|ZeroPoint=0.0700747|Thermal=0.07392| Dipole=0.,0.,2.1884965|DipoleDeriv=0.2037816,0.,0.,0.,0.171825,-0.0372 198,0.,-0.0605949,0.1659896,0.1798142,-0.0138363,0.0322313,-0.013836,0 .1957933,0.0186075,0.052467,0.0302923,0.1660024,0.1798142,0.0138363,-0 .0322313,0.013836,0.1957933,0.0186075,-0.052467,0.0302923,0.1660024,-0 .104547,0.,0.,0.,-0.4049578,-0.0879816,0.,0.0139956,-0.1965018,-0.3298 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9516,0.12154178,-0.29894830,0.13569516,-0.12154178,0.00042418,0.,0.,0. 00038519,0.00002283,-0.02206205,0.00038519,-0.00002283,0.02206205,-0.0 5335509,0.,0.,0.71397482,0.,-0.37729122,-0.14034482,-0.13569484,-0.142 26123,0.07017212,0.13569484,-0.14226123,0.07017212,0.,0.00037164,-0.02 547475,0.00002322,0.00041105,0.01273775,-0.00002322,0.00041105,0.01273 775,0.,-0.05335337,-0.00000277,0.,0.71397385,0.,-0.11188808,-0.0862181 1,0.09689767,0.05594381,-0.08621805,-0.09689767,0.05594381,-0.08621805 ,0.,-0.00156807,-0.01414578,-0.00135690,0.00078312,-0.01414628,0.00135 690,0.00078312,-0.01414628,0.,0.00000214,-0.05631413,0.,0.00000244,0.3 5740755||0.,-0.00000229,0.00003883,0.00000198,0.00000114,0.00003883,-0 .00000198,0.00000114,0.00003883,0.,0.00001543,0.00003610,0.00001337,-0 .00000772,0.00003610,-0.00001337,-0.00000772,0.00003610,0.,0.,-0.00023 693,0.,0.,0.00001214|||@ THOSE WHO TRY TO PASS CHEMISTRY OFF AS A NEW SCIENCE SHOW HOW LITTLE KNOWLEDGE THEY HAVE OF THE CHARACTER AND LITERATURE OF THE ANCIENTS. -- NICOLAS LEFEVRE "COURS DE CHYMIE" J.-N.LELOUP, PARIS, 1751 Job cpu time: 0 days 0 hours 1 minutes 53.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue May 15 18:46:26 2018.