Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7860. 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 10-May-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\sc3916\3rdyearlab\nh3bh3\nh3bh3_freq.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral=grid =ultrafine ---------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=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 631g freq ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 1.01396 -0.58541 1.2414 H 0. 1.17082 1.2414 H -1.01396 -0.58541 1.2414 H -0.82324 0.4753 -1.09695 H 0.82324 0.4753 -1.09695 H 0. -0.9506 -1.09695 B 0. 0. 0.93721 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 1.013958 -0.585409 1.241396 2 1 0 0.000000 1.170818 1.241396 3 1 0 -1.013958 -0.585409 1.241396 4 1 0 -0.823242 0.475299 -1.096947 5 1 0 0.823242 0.475299 -1.096947 6 1 0 0.000000 -0.950598 -1.096947 7 5 0 0.000000 0.000000 0.937211 8 7 0 0.000000 0.000000 -0.731342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027916 0.000000 3 H 2.027916 2.027916 0.000000 4 H 3.157253 2.574746 2.574746 0.000000 5 H 2.574746 2.574746 3.157253 1.646484 0.000000 6 H 2.574746 3.157253 2.574746 1.646484 1.646484 7 B 1.209687 1.209687 1.209687 2.245314 2.245314 8 N 2.294016 2.294016 2.294016 1.018481 1.018481 6 7 8 6 H 0.000000 7 B 2.245314 0.000000 8 N 1.018481 1.668553 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 -1.170818 -1.241395 2 1 0 -1.013958 0.585409 -1.241395 3 1 0 1.013958 0.585409 -1.241395 4 1 0 0.000000 0.950598 1.096947 5 1 0 -0.823242 -0.475299 1.096947 6 1 0 0.823242 -0.475299 1.096947 7 5 0 0.000000 0.000000 -0.937211 8 7 0 0.000000 0.000000 0.731342 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4910185 17.4948832 17.4948832 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 40.4354214483 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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (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=2594141. 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) = -83.2246888716 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=2563751. 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= 6.98D-06 7.32D-04. 15 vectors produced by pass 4 Test12= 3.06D-15 6.67D-09 XBig12= 9.66D-09 3.38D-05. 8 vectors produced by pass 5 Test12= 3.06D-15 6.67D-09 XBig12= 4.72D-12 6.91D-07. 1 vectors produced by pass 6 Test12= 3.06D-15 6.67D-09 XBig12= 2.40D-15 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 84 with 15 vectors. Isotropic polarizability for W= 0.000000 23.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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 -0.54779 -0.54779 Alpha occ. eigenvalues -- -0.50374 -0.34677 -0.26708 -0.26708 Alpha virt. eigenvalues -- 0.02817 0.10589 0.10589 0.18553 0.22071 Alpha virt. eigenvalues -- 0.22071 0.24961 0.45491 0.45491 0.47858 Alpha virt. eigenvalues -- 0.65288 0.65288 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 2.00534 2.08651 Alpha virt. eigenvalues -- 2.18126 2.18126 2.27048 2.27048 2.29432 Alpha virt. eigenvalues -- 2.44337 2.44337 2.44766 2.69187 2.69187 Alpha virt. eigenvalues -- 2.72492 2.90672 2.90672 3.04093 3.16375 Alpha virt. eigenvalues -- 3.21927 3.21927 3.40208 3.40208 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 -0.54779 -0.54779 1 1 H 1S 0.00004 -0.00063 0.00783 0.00000 -0.02019 2 2S 0.00008 0.00507 0.00792 0.00000 -0.01934 3 3PX 0.00000 0.00000 0.00000 0.00091 0.00000 4 3PY 0.00001 0.00030 0.00134 0.00000 -0.00044 5 3PZ -0.00002 0.00009 0.00083 0.00000 -0.00059 6 2 H 1S 0.00004 -0.00063 0.00783 -0.01749 0.01010 7 2S 0.00008 0.00507 0.00792 -0.01675 0.00967 8 3PX 0.00001 0.00026 0.00116 -0.00011 0.00059 9 3PY -0.00001 -0.00015 -0.00067 0.00059 0.00057 10 3PZ -0.00002 0.00009 0.00083 -0.00051 0.00030 11 3 H 1S 0.00004 -0.00063 0.00783 0.01749 0.01010 12 2S 0.00008 0.00507 0.00792 0.01675 0.00967 13 3PX -0.00001 -0.00026 -0.00116 -0.00011 -0.00059 14 3PY -0.00001 -0.00015 -0.00067 -0.00059 0.00057 15 3PZ -0.00002 0.00009 0.00083 0.00051 0.00030 16 4 H 1S 0.00022 0.00012 0.13834 0.00000 0.27404 17 2S -0.00040 0.00134 0.01202 0.00000 0.15461 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 5 H 1S 0.00022 0.00012 0.13834 -0.23733 -0.13702 22 2S -0.00040 0.00134 0.01202 -0.13389 -0.07730 23 3PX -0.00007 0.00011 0.01599 -0.00397 -0.00932 24 3PY -0.00004 0.00007 0.00923 -0.00932 0.00680 25 3PZ 0.00003 -0.00023 -0.00528 0.00567 0.00327 26 6 H 1S 0.00022 0.00012 0.13834 0.23733 -0.13702 27 2S -0.00040 0.00134 0.01202 0.13389 -0.07730 28 3PX 0.00007 -0.00011 -0.01599 -0.00397 0.00932 29 3PY -0.00004 0.00007 0.00923 0.00932 0.00680 30 3PZ 0.00003 -0.00023 -0.00528 -0.00567 0.00327 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 -0.10031 0.13718 -0.27190 0.00000 0.01757 2 2S -0.07605 0.14659 -0.31806 0.00000 -0.10514 3 3PX 0.00000 0.00000 0.00000 0.00543 0.00000 4 3PY -0.00732 0.00599 -0.00559 0.00000 0.00167 5 3PZ -0.00295 -0.00066 -0.00495 0.00000 -0.00460 6 2 H 1S -0.10031 0.13718 0.13595 -0.23547 0.01757 7 2S -0.07605 0.14659 0.15903 -0.27545 -0.10514 8 3PX -0.00634 0.00518 0.00477 -0.00284 0.00144 9 3PY 0.00366 -0.00299 0.00267 0.00477 -0.00083 10 3PZ -0.00295 -0.00066 0.00247 -0.00428 -0.00460 11 3 H 1S -0.10031 0.13718 0.13595 0.23547 0.01757 12 2S -0.07605 0.14659 0.15903 0.27545 -0.10514 13 3PX 0.00634 -0.00518 -0.00477 -0.00284 -0.00144 14 3PY 0.00366 -0.00299 0.00267 -0.00477 -0.00083 15 3PZ -0.00295 -0.00066 0.00247 0.00428 -0.00460 16 4 H 1S 0.06597 0.04115 -0.06623 0.00000 -0.06475 17 2S 0.03291 0.06126 -0.06967 0.00000 -0.84312 18 3PX 0.00000 0.00000 0.00000 -0.00172 0.00000 19 3PY -0.00612 -0.00294 0.00110 0.00000 -0.01190 20 3PZ 0.00819 0.00996 -0.00226 0.00000 -0.00242 21 5 H 1S 0.06597 0.04115 0.03312 0.05736 -0.06475 22 2S 0.03291 0.06126 0.03483 0.06034 -0.84312 23 3PX 0.00530 0.00255 0.00122 0.00039 0.01031 24 3PY 0.00306 0.00147 -0.00102 0.00122 0.00595 25 3PZ 0.00819 0.00996 0.00113 0.00195 -0.00242 26 6 H 1S 0.06597 0.04115 0.03312 -0.05736 -0.06475 27 2S 0.03291 0.06126 0.03483 -0.06034 -0.84312 28 3PX -0.00530 -0.00255 -0.00122 0.00039 -0.01031 29 3PY 0.00306 0.00147 -0.00102 -0.00122 0.00595 30 3PZ 0.00819 0.00996 0.00113 -0.00195 -0.00242 31 7 B 1S 0.16048 -0.09549 0.00000 0.00000 -0.01379 32 2S -0.24189 0.16414 0.00000 0.00000 0.01919 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 -0.23481 0.00000 0.00000 -0.11824 36 3S -0.15364 0.13988 0.00000 0.00000 0.21195 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 -0.22381 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 -0.01024 -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 -0.02580 -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 0.39085 0.38036 0.00000 0.00000 0.16042 51 3S -0.05285 -0.22915 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 0.24638 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 0.18553 0.22071 0.22071 1 1 H 1S -0.00724 0.00000 0.04536 0.10412 0.00000 2 2S 0.02775 0.00000 0.31365 1.89581 0.00000 3 3PX 0.00000 -0.00215 0.00000 0.00000 0.01726 4 3PY 0.00041 0.00000 -0.00390 -0.00003 0.00000 5 3PZ 0.00358 0.00000 0.01321 -0.00016 0.00000 6 2 H 1S 0.00362 0.00627 0.04536 -0.05206 0.09017 7 2S -0.01388 -0.02404 0.31365 -0.94790 1.64182 8 3PX 0.00075 -0.00085 -0.00338 0.00749 0.00429 9 3PY 0.00172 -0.00075 0.00195 0.01294 0.00749 10 3PZ -0.00179 -0.00310 0.01321 0.00008 -0.00014 11 3 H 1S 0.00362 -0.00627 0.04536 -0.05206 -0.09017 12 2S -0.01388 0.02404 0.31365 -0.94790 -1.64182 13 3PX -0.00075 -0.00085 0.00338 -0.00749 0.00429 14 3PY 0.00172 0.00075 0.00195 0.01294 -0.00749 15 3PZ -0.00179 0.00310 0.01321 0.00008 0.00014 16 4 H 1S 0.13869 0.00000 -0.04228 -0.05433 0.00000 17 2S 1.57222 0.00000 -0.43327 -0.10387 0.00000 18 3PX 0.00000 0.00816 0.00000 0.00000 -0.00143 19 3PY 0.00462 0.00000 -0.00205 -0.00099 0.00000 20 3PZ 0.00571 0.00000 0.00400 -0.01847 0.00000 21 5 H 1S -0.06934 0.12011 -0.04228 0.02716 0.04705 22 2S -0.78611 1.36158 -0.43327 0.05193 0.08995 23 3PX 0.00553 -0.00142 0.00178 0.00019 -0.00110 24 3PY -0.00497 -0.00553 0.00103 -0.00132 0.00019 25 3PZ -0.00285 0.00494 0.00400 0.00923 0.01600 26 6 H 1S -0.06934 -0.12011 -0.04228 0.02716 -0.04705 27 2S -0.78611 -1.36158 -0.43327 0.05193 -0.08995 28 3PX -0.00553 -0.00142 -0.00178 -0.00019 -0.00110 29 3PY -0.00497 0.00553 0.00103 -0.00132 -0.00019 30 3PZ -0.00285 -0.00494 0.00400 0.00923 -0.01600 31 7 B 1S 0.00000 0.00000 -0.03316 0.00000 0.00000 32 2S 0.00000 0.00000 0.02383 0.00000 0.00000 33 2PX 0.00000 0.03236 0.00000 0.00000 0.30263 34 2PY -0.03236 0.00000 0.00000 0.30263 0.00000 35 2PZ 0.00000 0.00000 0.36114 0.00000 0.00000 36 3S 0.00000 0.00000 0.16978 0.00000 0.00000 37 3PX 0.00000 -0.14096 0.00000 0.00000 1.89470 38 3PY 0.14096 0.00000 0.00000 1.89470 0.00000 39 3PZ 0.00000 0.00000 1.36138 0.00000 0.00000 40 4XX -0.00413 0.00000 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0.00029 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00007 0.00000 0.00000 0.00000 42 4ZZ 0.00000 -0.00058 0.00000 0.00000 0.00002 43 4XY 0.00001 0.00003 0.00000 0.00000 0.00000 44 4XZ 0.00005 0.00013 0.00000 0.00000 0.00000 45 4YZ 0.00002 0.00004 0.00000 0.00000 0.00000 46 8 N 1S -0.00171 0.00010 -0.00026 -0.00009 -0.00006 47 2S 0.02710 -0.00263 0.00331 0.00110 0.00084 48 2PX 0.06367 0.02224 0.00079 0.00188 0.00082 49 2PY 0.02122 0.00741 0.00188 0.00022 0.00027 50 2PZ 0.01170 0.00517 0.00125 0.00042 0.00105 51 3S 0.03828 -0.01482 0.00210 0.00070 0.00077 52 3PX 0.05492 0.03068 -0.00007 0.00057 0.00026 53 3PY 0.01831 0.01023 0.00057 0.00060 0.00009 54 3PZ 0.01179 0.00929 0.00042 0.00014 0.00178 55 4XX 0.00057 0.00092 0.00000 -0.00009 -0.00001 56 4YY -0.00135 -0.00097 -0.00012 0.00000 -0.00002 57 4ZZ -0.00032 0.00036 -0.00004 -0.00001 0.00001 58 4XY 0.00182 0.00023 0.00002 -0.00002 0.00002 59 4XZ 0.00205 0.00027 0.00003 0.00006 -0.00002 60 4YZ 0.00068 0.00009 0.00006 0.00001 -0.00001 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 0.07329 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.07329 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 -0.00395 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 0.01602 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 0.08848 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 -0.03326 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 0.52257 2 2S 0.58876 3 3PX 0.00108 4 3PY 0.00364 5 3PZ 0.00090 6 2 H 1S 0.52257 7 2S 0.58876 8 3PX 0.00300 9 3PY 0.00172 10 3PZ 0.00090 11 3 H 1S 0.52257 12 2S 0.58876 13 3PX 0.00300 14 3PY 0.00172 15 3PZ 0.00090 16 4 H 1S 0.50810 17 2S 0.16571 18 3PX 0.00417 19 3PY 0.01324 20 3PZ 0.00657 21 5 H 1S 0.50810 22 2S 0.16571 23 3PX 0.01097 24 3PY 0.00643 25 3PZ 0.00657 26 6 H 1S 0.50810 27 2S 0.16571 28 3PX 0.01097 29 3PY 0.00643 30 3PZ 0.00657 31 7 B 1S 1.99158 32 2S 0.51496 33 2PX 0.60254 34 2PY 0.60254 35 2PZ 0.31493 36 3S 0.33503 37 3PX 0.25513 38 3PY 0.25513 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 0.84755 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 0.766674 -0.020045 -0.020045 0.003400 -0.001437 -0.001437 2 H -0.020045 0.766674 -0.020045 -0.001437 -0.001437 0.003400 3 H -0.020045 -0.020045 0.766674 -0.001437 0.003400 -0.001437 4 H 0.003400 -0.001437 -0.001437 0.419002 -0.021365 -0.021365 5 H -0.001437 -0.001437 0.003400 -0.021365 0.419002 -0.021365 6 H -0.001437 0.003400 -0.001437 -0.021365 -0.021365 0.419002 7 B 0.417388 0.417388 0.417388 -0.017511 -0.017511 -0.017511 8 N -0.027559 -0.027559 -0.027559 0.338500 0.338500 0.338500 7 8 1 H 0.417388 -0.027559 2 H 0.417388 -0.027559 3 H 0.417388 -0.027559 4 H -0.017511 0.338500 5 H -0.017511 0.338500 6 H -0.017511 0.338500 7 B 3.581784 0.182680 8 N 0.182680 6.476213 Mulliken charges: 1 1 H -0.116940 2 H -0.116940 3 H -0.116940 4 H 0.302211 5 H 0.302211 6 H 0.302211 7 B 0.035904 8 N -0.591719 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.314915 8 N 0.314915 APT charges: 1 1 H -0.235317 2 H -0.235318 3 H -0.235318 4 H 0.180539 5 H 0.180539 6 H 0.180539 7 B 0.527856 8 N -0.363517 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 B -0.178097 8 N 0.178100 Electronic spatial extent (au): = 117.9516 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= -16.1042 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1768 YY= 0.1768 ZZ= -0.3536 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.5905 ZZZ= 18.3870 XYY= 0.0000 XXY= -1.5905 XXZ= 8.1055 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1055 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= 4.043542144833D+01 E-N=-2.729589752309D+02 KE= 8.236778115988D+01 Symmetry A' KE= 7.822499533965D+01 Symmetry A" KE= 4.142785820236D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.413326 21.956803 2 (A1)--O -6.674594 10.799435 3 (A1)--O -0.947356 1.854119 4 (E)--O -0.547793 1.348012 5 (E)--O -0.547793 1.348012 6 (A1)--O -0.503739 1.215926 7 (A1)--O -0.346771 1.214821 8 (E)--O -0.267080 0.723381 9 (E)--O -0.267080 0.723381 10 (A1)--V 0.028173 1.063303 11 (E)--V 0.105891 1.056012 12 (E)--V 0.105891 1.056012 13 (A1)--V 0.185533 1.079139 14 (E)--V 0.220707 0.666313 15 (E)--V 0.220707 0.666313 16 (A1)--V 0.249615 1.207041 17 (E)--V 0.454910 1.389411 18 (E)--V 0.454910 1.389411 19 (A1)--V 0.478582 1.641363 20 (E)--V 0.652876 1.724091 21 (E)--V 0.652876 1.724091 22 (A1)--V 0.668717 2.060931 23 (A1)--V 0.788815 2.227468 24 (E)--V 0.801454 2.818099 25 (E)--V 0.801454 2.818099 26 (A1)--V 0.887407 2.303598 27 (E)--V 0.956734 2.076654 28 (E)--V 0.956734 2.076654 29 (A1)--V 0.999531 2.325236 30 (E)--V 1.185022 2.115899 31 (E)--V 1.185022 2.115899 32 (A1)--V 1.441504 2.589450 33 (E)--V 1.548959 2.505597 34 (E)--V 1.548959 2.505597 35 (A1)--V 1.660701 2.851523 36 (E)--V 1.760828 2.730265 37 (E)--V 1.760828 2.730265 38 (A2)--V 2.005337 2.906728 39 (A2)--V 2.086510 2.772351 40 (E)--V 2.181255 3.442327 41 (E)--V 2.181255 3.442327 42 (E)--V 2.270478 3.109834 43 (E)--V 2.270478 3.109834 44 (A1)--V 2.294316 3.614229 45 (E)--V 2.443371 3.301953 46 (E)--V 2.443371 3.301953 47 (A1)--V 2.447659 3.173992 48 (E)--V 2.691869 3.490307 49 (E)--V 2.691869 3.490307 50 (A1)--V 2.724921 3.722324 51 (E)--V 2.906722 3.974294 52 (E)--V 2.906722 3.974294 53 (A1)--V 3.040929 4.392902 54 (A1)--V 3.163754 5.630116 55 (E)--V 3.219272 4.594709 56 (E)--V 3.219272 4.594709 57 (E)--V 3.402078 5.213056 58 (E)--V 3.402078 5.213056 59 (A1)--V 3.636815 7.739133 60 (A1)--V 4.113426 9.217198 Total kinetic energy from orbitals= 8.236778115988D+01 Exact polarizability: 24.103 0.000 24.103 0.000 0.000 22.949 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 631g freq 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) 1.05830 0.04398 2 H 1 S Ryd( 2S) 0.00014 0.80205 3 H 1 px Ryd( 2p) 0.00001 2.33180 4 H 1 py Ryd( 2p) 0.00029 2.90439 5 H 1 pz Ryd( 2p) 0.00008 2.33613 6 H 2 S Val( 1S) 1.05830 0.04398 7 H 2 S Ryd( 2S) 0.00014 0.80205 8 H 2 px Ryd( 2p) 0.00022 2.76125 9 H 2 py Ryd( 2p) 0.00008 2.47495 10 H 2 pz Ryd( 2p) 0.00008 2.33613 11 H 3 S Val( 1S) 1.05830 0.04398 12 H 3 S Ryd( 2S) 0.00014 0.80205 13 H 3 px Ryd( 2p) 0.00022 2.76125 14 H 3 py Ryd( 2p) 0.00008 2.47495 15 H 3 pz Ryd( 2p) 0.00008 2.33613 16 H 4 S Val( 1S) 0.56158 0.09991 17 H 4 S Ryd( 2S) 0.00110 0.55193 18 H 4 px Ryd( 2p) 0.00022 2.29803 19 H 4 py Ryd( 2p) 0.00056 2.91490 20 H 4 pz Ryd( 2p) 0.00031 2.37519 21 H 5 S Val( 1S) 0.56158 0.09991 22 H 5 S Ryd( 2S) 0.00110 0.55193 23 H 5 px Ryd( 2p) 0.00048 2.76068 24 H 5 py Ryd( 2p) 0.00031 2.45224 25 H 5 pz Ryd( 2p) 0.00031 2.37519 26 H 6 S Val( 1S) 0.56158 0.09991 27 H 6 S Ryd( 2S) 0.00110 0.55193 28 H 6 px Ryd( 2p) 0.00048 2.76068 29 H 6 py Ryd( 2p) 0.00031 2.45224 30 H 6 pz Ryd( 2p) 0.00031 2.37519 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 0.80540 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 0.44943 37 B 7 py Val( 2p) 0.95393 0.11570 38 B 7 py Ryd( 3p) 0.00097 0.44943 39 B 7 pz Val( 2p) 0.40498 0.09570 40 B 7 pz Ryd( 3p) 0.00132 0.48331 41 B 7 dxy Ryd( 3d) 0.00093 1.98526 42 B 7 dxz Ryd( 3d) 0.00008 1.70303 43 B 7 dyz Ryd( 3d) 0.00008 1.70303 44 B 7 dx2y2 Ryd( 3d) 0.00093 1.98526 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) 1.43850 -0.67172 48 N 8 S Ryd( 3S) 0.00104 1.39030 49 N 8 S Ryd( 4S) 0.00000 3.83675 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 -0.30105 55 N 8 pz Ryd( 3p) 0.00338 0.80008 56 N 8 dxy Ryd( 3d) 0.00029 2.38740 57 N 8 dxz Ryd( 3d) 0.00112 2.16279 58 N 8 dyz Ryd( 3d) 0.00112 2.16279 59 N 8 dx2y2 Ryd( 3d) 0.00029 2.38740 60 N 8 dz2 Ryd( 3d) 0.00004 2.30049 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 -0.05882 0.00000 1.05830 0.00052 1.05882 H 2 -0.05882 0.00000 1.05830 0.00052 1.05882 H 3 -0.05882 0.00000 1.05830 0.00052 1.05882 H 4 0.43623 0.00000 0.56158 0.00219 0.56377 H 5 0.43623 0.00000 0.56158 0.00219 0.56377 H 6 0.43623 0.00000 0.56158 0.00219 0.56377 B 7 -0.17023 1.99948 3.16385 0.00690 5.17023 N 8 -0.96199 1.99973 5.95406 0.00820 7.96199 ======================================================================= * 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( 1.06) H 2 1S( 1.06) H 3 1S( 1.06) H 4 1S( 0.56) H 5 1S( 0.56) H 6 1S( 0.56) 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. (1.99085) BD ( 1) H 1 - B 7 ( 53.13%) 0.7289* H 1 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 2. (1.99085) BD ( 1) H 2 - B 7 ( 53.13%) 0.7289* H 2 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 3. (1.99085) BD ( 1) H 3 - B 7 ( 53.13%) 0.7289* H 3 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 4. (1.99649) BD ( 1) H 4 - N 8 ( 27.86%) 0.5279* H 4 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 5. (1.99649) BD ( 1) H 5 - N 8 ( 27.86%) 0.5279* H 5 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 6. (1.99649) BD ( 1) H 6 - N 8 ( 27.86%) 0.5279* H 6 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 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 -0.0259 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. (0.00014) RY*( 1) H 1 s( 97.94%)p 0.02( 2.06%) -0.0007 0.9896 0.0000 -0.0349 0.1392 11. (0.00001) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 12. (0.00001) RY*( 3) H 1 s( 0.15%)p99.99( 99.85%) 13. (0.00001) RY*( 4) H 1 s( 1.95%)p50.36( 98.05%) 14. (0.00014) RY*( 1) H 2 s( 97.94%)p 0.02( 2.06%) -0.0007 0.9896 -0.0302 0.0174 0.1392 15. (0.00001) RY*( 2) H 2 s( 0.11%)p99.99( 99.89%) 16. (0.00001) RY*( 3) H 2 s( 0.04%)p99.99( 99.96%) 17. (0.00001) RY*( 4) H 2 s( 1.95%)p50.36( 98.05%) 18. (0.00014) RY*( 1) H 3 s( 97.94%)p 0.02( 2.06%) -0.0007 0.9896 0.0302 0.0174 0.1392 19. (0.00001) RY*( 2) H 3 s( 0.11%)p99.99( 99.89%) 20. (0.00001) RY*( 3) H 3 s( 0.04%)p99.99( 99.96%) 21. (0.00001) RY*( 4) H 3 s( 1.95%)p50.36( 98.05%) 22. (0.00119) RY*( 1) H 4 s( 91.17%)p 0.10( 8.83%) 0.0016 0.9548 0.0000 -0.0415 0.2942 23. (0.00022) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 24. (0.00021) RY*( 3) H 4 s( 8.83%)p10.33( 91.17%) 0.0002 0.2971 0.0000 0.1385 -0.9447 25. (0.00001) RY*( 4) H 4 s( 0.10%)p99.99( 99.90%) 26. (0.00119) RY*( 1) H 5 s( 91.17%)p 0.10( 8.83%) 0.0016 0.9548 0.0359 0.0207 0.2942 27. (0.00022) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 0.8660 0.0000 28. (0.00021) RY*( 3) H 5 s( 8.83%)p10.33( 91.17%) 0.0002 0.2971 -0.1200 -0.0693 -0.9447 29. (0.00001) RY*( 4) H 5 s( 0.10%)p99.99( 99.90%) 30. (0.00119) RY*( 1) H 6 s( 91.17%)p 0.10( 8.83%) 0.0016 0.9548 -0.0359 0.0207 0.2942 31. (0.00022) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5000 0.8660 0.0000 32. (0.00021) RY*( 3) H 6 s( 8.83%)p10.33( 91.17%) 0.0002 0.2971 0.1200 -0.0693 -0.9447 33. (0.00001) RY*( 4) H 6 s( 0.10%)p99.99( 99.90%) 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 0.2434 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 0.2434 -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%)d54.37( 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( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0000 0.0000 -0.0258 -0.0556 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( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0258 -0.0556 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%)d52.56( 97.57%) 54. (0.00205) BD*( 1) H 1 - B 7 ( 46.87%) 0.6846* H 1 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 55. (0.00205) BD*( 1) H 2 - B 7 ( 46.87%) 0.6846* H 2 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 56. (0.00205) BD*( 1) H 3 - B 7 ( 46.87%) 0.6846* H 3 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 57. (0.00811) BD*( 1) H 4 - N 8 ( 72.14%) 0.8493* H 4 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 58. (0.00811) BD*( 1) H 5 - N 8 ( 72.14%) 0.8493* H 5 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 59. (0.00811) BD*( 1) H 6 - N 8 ( 72.14%) 0.8493* H 6 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 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 -0.0259 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 - B 7 75.4 90.0 -- -- -- 106.6 270.0 2.0 2. BD ( 1) H 2 - B 7 75.4 330.0 -- -- -- 106.6 150.0 2.0 3. BD ( 1) H 3 - B 7 75.4 210.0 -- -- -- 106.6 30.0 2.0 4. BD ( 1) H 4 - N 8 111.0 270.0 -- -- -- 67.3 90.0 1.7 5. BD ( 1) H 5 - N 8 111.0 30.0 -- -- -- 67.3 210.0 1.7 6. BD ( 1) H 6 - N 8 111.0 150.0 -- -- -- 67.3 330.0 1.7 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) H 1 - B 7 / 57. BD*( 1) H 4 - N 8 2.15 0.76 0.036 1. BD ( 1) H 1 - B 7 / 60. BD*( 1) B 7 - N 8 0.54 0.61 0.016 2. BD ( 1) H 2 - B 7 / 59. BD*( 1) H 6 - N 8 2.15 0.76 0.036 2. BD ( 1) H 2 - B 7 / 60. BD*( 1) B 7 - N 8 0.54 0.61 0.016 3. BD ( 1) H 3 - B 7 / 58. BD*( 1) H 5 - N 8 2.15 0.76 0.036 3. BD ( 1) H 3 - B 7 / 60. BD*( 1) B 7 - N 8 0.54 0.61 0.016 4. BD ( 1) H 4 - N 8 / 35. RY*( 2) B 7 0.52 1.22 0.023 4. BD ( 1) H 4 - N 8 / 60. BD*( 1) B 7 - N 8 0.80 0.94 0.025 5. BD ( 1) H 5 - N 8 / 60. BD*( 1) B 7 - N 8 0.80 0.94 0.025 6. BD ( 1) H 6 - N 8 / 60. BD*( 1) B 7 - N 8 0.80 0.94 0.025 7. BD ( 1) B 7 - N 8 / 22. RY*( 1) H 4 0.73 1.32 0.028 7. BD ( 1) B 7 - N 8 / 26. RY*( 1) H 5 0.73 1.32 0.028 7. BD ( 1) B 7 - N 8 / 30. RY*( 1) H 6 0.73 1.32 0.028 7. BD ( 1) B 7 - N 8 / 57. BD*( 1) H 4 - N 8 1.47 1.02 0.034 7. BD ( 1) B 7 - N 8 / 58. BD*( 1) H 5 - N 8 1.47 1.02 0.034 7. BD ( 1) B 7 - N 8 / 59. BD*( 1) H 6 - 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 0.91 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 - B 7 1.99085 -0.33992 57(v),60(g) 2. BD ( 1) H 2 - B 7 1.99085 -0.33992 59(v),60(g) 3. BD ( 1) H 3 - B 7 1.99085 -0.33992 58(v),60(g) 4. BD ( 1) H 4 - N 8 1.99649 -0.67478 60(g),35(v) 5. BD ( 1) H 5 - N 8 1.99649 -0.67478 60(g) 6. BD ( 1) H 6 - N 8 1.99649 -0.67478 60(g) 7. BD ( 1) B 7 - N 8 1.99381 -0.59762 57(g),58(g),59(g),22(v) 26(v),30(v) 8. CR ( 1) B 7 1.99947 -6.58899 60(g) 9. CR ( 1) N 8 1.99973 -14.26066 36(v),60(g) 10. RY*( 1) H 1 0.00014 0.83263 11. RY*( 2) H 1 0.00001 2.33180 12. RY*( 3) H 1 0.00001 2.90681 13. RY*( 4) H 1 0.00001 2.30093 14. RY*( 1) H 2 0.00014 0.83263 15. RY*( 2) H 2 0.00001 2.76316 16. RY*( 3) H 2 0.00001 2.47545 17. RY*( 4) H 2 0.00001 2.30094 18. RY*( 1) H 3 0.00014 0.83263 19. RY*( 2) H 3 0.00001 2.76316 20. RY*( 3) H 3 0.00001 2.47545 21. RY*( 4) H 3 0.00001 2.30094 22. RY*( 1) H 4 0.00119 0.72010 23. RY*( 2) H 4 0.00022 2.29803 24. RY*( 3) H 4 0.00021 2.15138 25. RY*( 4) H 4 0.00001 2.96040 26. RY*( 1) H 5 0.00119 0.72010 27. RY*( 2) H 5 0.00022 2.29803 28. RY*( 3) H 5 0.00021 2.15138 29. RY*( 4) H 5 0.00001 2.96040 30. RY*( 1) H 6 0.00119 0.72010 31. RY*( 2) H 6 0.00022 2.29803 32. RY*( 3) H 6 0.00021 2.15138 33. RY*( 4) H 6 0.00001 2.96040 34. RY*( 1) B 7 0.00100 0.54794 35. RY*( 2) B 7 0.00100 0.54794 36. RY*( 3) B 7 0.00066 0.60750 37. RY*( 4) B 7 0.00002 0.82440 38. RY*( 5) B 7 0.00000 3.51432 39. RY*( 6) B 7 0.00000 1.95294 40. RY*( 7) B 7 0.00000 1.63058 41. RY*( 8) B 7 0.00000 1.63788 42. RY*( 9) B 7 0.00000 1.94565 43. RY*( 10) B 7 0.00000 1.83606 44. RY*( 1) N 8 0.00048 1.25744 45. RY*( 2) N 8 0.00032 2.28916 46. RY*( 3) N 8 0.00032 2.28916 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 2.25303 50. RY*( 7) N 8 0.00000 0.76426 51. RY*( 8) N 8 0.00000 0.76585 52. RY*( 9) N 8 0.00000 2.25144 53. RY*( 10) N 8 0.00000 2.29862 54. BD*( 1) H 1 - B 7 0.00205 0.48727 55. BD*( 1) H 2 - B 7 0.00205 0.48727 56. BD*( 1) H 3 - B 7 0.00205 0.48727 57. BD*( 1) H 4 - N 8 0.00811 0.41827 58. BD*( 1) H 5 - N 8 0.00811 0.41827 59. BD*( 1) H 6 - N 8 0.00811 0.41827 60. BD*( 1) B 7 - N 8 0.00525 0.26732 ------------------------------- 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 --- -12.8312 -0.0300 -0.0051 0.0011 9.7169 9.7211 Low frequencies --- 262.7864 631.2150 638.0748 Diagonal vibrational polarizability: 2.5471355 2.5471389 5.0407173 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 -- 262.7864 631.2150 638.0748 Red. masses -- 1.0078 5.0085 1.0452 Frc consts -- 0.0410 1.1757 0.2507 IR Inten -- 0.0000 14.1540 3.5704 Atom AN X Y Z X Y Z X Y Z 1 1 0.36 0.00 0.00 0.00 0.03 0.29 0.15 0.00 0.00 2 1 -0.18 -0.32 0.00 0.03 -0.02 0.29 0.12 0.02 -0.40 3 1 -0.18 0.32 0.00 -0.03 -0.02 0.29 0.12 -0.02 0.40 4 1 0.45 0.00 0.00 0.00 0.00 -0.36 0.21 0.00 0.00 5 1 -0.22 0.39 0.00 0.00 0.00 -0.36 0.18 -0.02 0.51 6 1 -0.22 -0.39 0.00 0.00 0.00 -0.36 0.18 0.02 -0.51 7 5 0.00 0.00 0.00 0.00 0.00 0.48 -0.03 0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.00 -0.36 -0.05 0.00 0.00 4 5 6 E E E Frequencies -- 638.0750 1068.7797 1068.7798 Red. masses -- 1.0452 1.3342 1.3342 Frc consts -- 0.2507 0.8979 0.8979 IR Inten -- 3.5712 40.5005 40.4997 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.11 0.46 0.17 0.00 0.00 0.00 -0.04 0.63 2 1 -0.02 -0.14 -0.23 0.07 0.06 -0.55 -0.06 -0.14 -0.31 3 1 0.02 -0.14 -0.23 0.07 -0.06 0.55 0.06 -0.14 -0.31 4 1 0.00 -0.17 0.59 -0.13 0.00 0.00 0.00 0.07 -0.45 5 1 0.02 -0.20 -0.29 -0.08 0.03 -0.39 -0.03 0.11 0.22 6 1 -0.02 -0.20 -0.29 -0.08 -0.03 0.39 0.03 0.11 0.22 7 5 0.00 0.03 0.00 -0.14 0.00 0.00 0.00 0.14 0.00 8 7 0.00 0.05 0.00 0.11 0.00 0.00 0.00 -0.11 0.00 7 8 9 A1 E E Frequencies -- 1195.9064 1203.4300 1203.4301 Red. masses -- 1.1449 1.0609 1.0609 Frc consts -- 0.9647 0.9052 0.9052 IR Inten -- 109.1771 3.4937 3.4939 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.17 0.55 0.75 0.00 0.00 0.00 -0.13 0.28 2 1 -0.15 0.09 0.55 0.09 0.38 0.24 0.38 0.53 -0.14 3 1 0.15 0.09 0.55 0.09 -0.38 -0.24 -0.38 0.53 -0.14 4 1 0.00 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 -0.02 5 1 0.00 0.00 -0.02 0.00 0.01 0.02 0.01 -0.01 0.01 6 1 0.00 0.00 -0.02 0.00 -0.01 -0.02 -0.01 -0.01 0.01 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 -- 1328.9171 1676.1082 1676.1082 Red. masses -- 1.1791 1.0556 1.0556 Frc consts -- 1.2269 1.7472 1.7472 IR Inten -- 113.5012 27.5453 27.5449 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 -0.01 2 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 0.01 3 1 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.01 4 1 0.00 -0.21 0.53 0.75 0.00 0.00 0.00 -0.15 0.29 5 1 0.18 0.11 0.53 0.08 -0.39 -0.25 -0.39 0.52 -0.14 6 1 -0.18 0.11 0.53 0.08 0.39 0.25 0.39 0.52 -0.14 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 -- 2472.3822 2532.7282 2532.7286 Red. masses -- 1.0218 1.1177 1.1177 Frc consts -- 3.6798 4.2241 4.2241 IR Inten -- 67.0480 231.1408 231.1350 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.56 0.15 -0.01 0.00 0.00 0.00 0.78 0.21 2 1 0.48 -0.28 0.15 0.58 -0.35 0.19 -0.35 0.18 -0.11 3 1 -0.48 -0.28 0.15 0.58 0.35 -0.19 0.35 0.18 -0.11 4 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 5 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 6 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 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 -- 3464.0846 3581.0428 3581.0428 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2611 8.2514 8.2514 IR Inten -- 2.5141 27.8827 27.8831 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 4 1 0.00 0.55 0.18 0.00 0.76 0.28 -0.02 0.00 0.00 5 1 -0.47 -0.27 0.18 0.34 0.18 -0.14 0.57 0.34 -0.25 6 1 0.47 -0.27 0.18 -0.34 0.18 -0.14 0.57 -0.34 0.25 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 -- 24.55730 103.15823 103.15823 X 0.00000 -0.44721 0.89443 Y 0.00000 0.89443 0.44721 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 3.52701 0.83962 0.83962 Rotational constants (GHZ): 73.49102 17.49488 17.49488 Zero-point vibrational energy 183959.5 (Joules/Mol) 43.96737 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 378.09 908.18 918.05 918.05 1537.73 (Kelvin) 1537.73 1720.64 1731.47 1731.47 1912.01 2411.54 2411.54 3557.20 3644.03 3644.03 4984.04 5152.32 5152.32 Zero-point correction= 0.070066 (Hartree/Particle) Thermal correction to Energy= 0.073913 Thermal correction to Enthalpy= 0.074857 Thermal correction to Gibbs Free Energy= 0.047601 Sum of electronic and zero-point Energies= -83.154622 Sum of electronic and thermal Energies= -83.150776 Sum of electronic and thermal Enthalpies= -83.149832 Sum of electronic and thermal Free Energies= -83.177088 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.381 12.021 57.366 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 18.013 Vibrational 44.604 6.060 3.120 Vibration 1 0.670 1.741 1.643 Q Log10(Q) Ln(Q) Total Bot 0.127443D-21 -21.894684 -50.414374 Total V=0 0.215566D+11 10.333580 23.793947 Vib (Bot) 0.971075D-32 -32.012747 -73.712074 Vib (Bot) 1 0.738107D+00 -0.131881 -0.303667 Vib (V=0) 0.164255D+01 0.215517 0.496247 Vib (V=0) 1 0.139152D+01 0.143488 0.330394 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.192894D+04 3.285319 7.564727 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000012302 -0.000007103 0.000042377 2 1 0.000000000 0.000014205 0.000042377 3 1 -0.000012302 -0.000007103 0.000042377 4 1 -0.000006204 0.000003582 0.000033691 5 1 0.000006204 0.000003582 0.000033691 6 1 0.000000000 -0.000007164 0.000033691 7 5 0.000000000 0.000000000 -0.000264869 8 7 0.000000000 0.000000000 0.000036667 ------------------------------------------------------------------- Cartesian Forces: Max 0.000264869 RMS 0.000058113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00263 0.01753 0.01753 0.04243 0.05831 Eigenvalues --- 0.05831 0.08903 0.08903 0.12348 0.14021 Eigenvalues --- 0.14021 0.19792 0.30410 0.50894 0.50894 Eigenvalues --- 0.61208 0.94770 0.94770 Angle between quadratic step and forces= 36.66 degrees. ClnCor: largest displacement from symmetrization is 2.61D-09 for atom 3. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 5.55D-16 for atom 5. TrRot= 0.000000 0.000000 -0.000148 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.91610 0.00001 0.00000 -0.00016 -0.00016 1.91594 Y1 -1.10626 -0.00001 0.00000 0.00009 0.00009 -1.10617 Z1 2.34590 0.00004 0.00000 0.00002 -0.00013 2.34577 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 2.21252 0.00001 0.00000 -0.00018 -0.00018 2.21234 Z2 2.34590 0.00004 0.00000 0.00002 -0.00013 2.34577 X3 -1.91610 -0.00001 0.00000 0.00016 0.00016 -1.91594 Y3 -1.10626 -0.00001 0.00000 0.00009 0.00009 -1.10617 Z3 2.34590 0.00004 0.00000 0.00002 -0.00013 2.34577 X4 -1.55570 -0.00001 0.00000 -0.00013 -0.00013 -1.55583 Y4 0.89819 0.00000 0.00000 0.00007 0.00007 0.89826 Z4 -2.07293 0.00003 0.00000 0.00073 0.00058 -2.07235 X5 1.55570 0.00001 0.00000 0.00013 0.00013 1.55583 Y5 0.89819 0.00000 0.00000 0.00007 0.00007 0.89826 Z5 -2.07293 0.00003 0.00000 0.00073 0.00058 -2.07235 X6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y6 -1.79637 -0.00001 0.00000 -0.00015 -0.00015 -1.79652 Z6 -2.07293 0.00003 0.00000 0.00073 0.00058 -2.07235 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 1.77107 -0.00026 0.00000 -0.00133 -0.00147 1.76960 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 0.00004 0.00000 0.00028 0.00013 -1.38191 Item Value Threshold Converged? Maximum Force 0.000265 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.001475 0.001800 YES RMS Displacement 0.000377 0.001200 YES Predicted change in Energy=-2.163051D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-114|Freq|RB3LYP|6-31G(d,p)|B1H6N1|SC3916|10 -May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral=grid=ultrafine||nh3bh3 631g freq||0,1|H,1.0139578011,-0.58540 88082,1.24139562|H,-0.0000000011,1.1708176182,1.24139562|H,-1.0139578, -0.58540881,1.24139562|H,-0.8232421399,0.4752990701,-1.09694669|H,0.82 32421391,0.4752990716,-1.09694669|H,0.0000000009,-0.9505981417,-1.0969 4669|B,0.,0.,0.937211|N,0.,0.,-0.731342||Version=EM64W-G09RevD.01|Stat e=1-A1|HF=-83.2246889|RMSD=4.080e-009|RMSF=5.811e-005|ZeroPoint=0.0700 665|Thermal=0.073913|Dipole=0.,0.,-2.1884801|DipoleDeriv=-0.3298488,0. 130085,-0.0761545,0.130085,-0.1796396,0.0439678,0.0121425,-0.0070105,- 0.1964614,-0.1045371,-0.000001,0.0000007,-0.0000024,-0.4049576,-0.0879 35,0.0000011,0.0140236,-0.1964601,-0.3298511,-0.1300874,0.0761543,-0.1 30086,-0.1796437,0.0439669,-0.0121442,-0.0070127,-0.1964601,0.1798148, 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File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 10 14:35:13 2018.