Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7208. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 23-May-2018 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\ce1116\Desktop\3rdyearlab\nh3bh3_opt.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 optimisation freq ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 0. 1.17088 -1.24115 H 1.01401 -0.58544 -1.24115 H -1.01401 -0.58544 -1.24115 H 0. -0.95036 1.09747 H 0.82303 0.47518 1.09747 H -0.82303 0.47518 1.09747 B 0. 0. -0.93709 N 0. 0. 0.73092 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 1.170881 -1.241147 2 1 0 1.014013 -0.585441 -1.241147 3 1 0 -1.014013 -0.585441 -1.241147 4 1 0 0.000000 -0.950355 1.097469 5 1 0 0.823032 0.475178 1.097469 6 1 0 -0.823032 0.475178 1.097469 7 5 0 0.000000 0.000000 -0.937088 8 7 0 0.000000 0.000000 0.730925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028026 0.000000 3 H 2.028026 2.028026 0.000000 4 H 3.157335 2.574977 2.574977 0.000000 5 H 2.574977 2.574977 3.157335 1.646064 0.000000 6 H 2.574977 3.157335 2.574977 1.646064 1.646064 7 B 1.209717 1.209717 1.209717 2.245572 2.245572 8 N 2.293475 2.293475 2.293475 1.018592 1.018592 6 7 8 6 H 0.000000 7 B 2.245572 0.000000 8 N 1.018592 1.668012 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 -1.170881 -1.241147 2 1 0 -1.014013 0.585441 -1.241147 3 1 0 1.014013 0.585441 -1.241147 4 1 0 0.000000 0.950355 1.097469 5 1 0 -0.823032 -0.475178 1.097469 6 1 0 0.823032 -0.475178 1.097469 7 5 0 0.000000 0.000000 -0.937087 8 7 0 0.000000 0.000000 0.730925 --------------------------------------------------------------------- Rotational constants (GHZ): 73.5011198 17.5009704 17.5009704 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 40.4384850091 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) = -83.2246884627 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= 7.00D-06 7.33D-04. 15 vectors produced by pass 4 Test12= 3.06D-15 6.67D-09 XBig12= 9.69D-09 3.39D-05. 8 vectors produced by pass 5 Test12= 3.06D-15 6.67D-09 XBig12= 4.74D-12 6.92D-07. 1 vectors produced by pass 6 Test12= 3.06D-15 6.67D-09 XBig12= 2.42D-15 1.31D-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 -- -14.41339 -6.67457 -0.94741 -0.54770 -0.54770 Alpha occ. eigenvalues -- -0.50391 -0.34681 -0.26706 -0.26706 Alpha virt. eigenvalues -- 0.02813 0.10581 0.10581 0.18565 0.22070 Alpha virt. eigenvalues -- 0.22070 0.24967 0.45490 0.45490 0.47866 Alpha virt. eigenvalues -- 0.65287 0.65287 0.66883 0.78906 0.80137 Alpha virt. eigenvalues -- 0.80137 0.88721 0.95674 0.95674 0.99951 Alpha virt. eigenvalues -- 1.18507 1.18507 1.44164 1.54894 1.54894 Alpha virt. eigenvalues -- 1.66091 1.76075 1.76075 2.00562 2.08651 Alpha virt. eigenvalues -- 2.18143 2.18143 2.27013 2.27013 2.29431 Alpha virt. eigenvalues -- 2.44322 2.44322 2.44753 2.69171 2.69171 Alpha virt. eigenvalues -- 2.72621 2.90627 2.90627 3.04093 3.16308 Alpha virt. eigenvalues -- 3.21926 3.21926 3.40237 3.40237 3.63674 Alpha virt. eigenvalues -- 4.11332 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (A1)--O (E)--O (E)--O Eigenvalues -- -14.41339 -6.67457 -0.94741 -0.54770 -0.54770 1 1 H 1S 0.00004 -0.00063 0.00783 0.00000 -0.02022 2 2S 0.00008 0.00507 0.00792 0.00000 -0.01938 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 -0.01751 0.01011 7 2S 0.00008 0.00507 0.00792 -0.01678 0.00969 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 0.01751 0.01011 12 2S 0.00008 0.00507 0.00792 0.01678 0.00969 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 0.13833 0.00000 0.27400 17 2S -0.00040 0.00134 0.01202 0.00000 0.15469 18 3PX 0.00000 0.00000 0.00000 0.01218 0.00000 19 3PY 0.00008 -0.00013 -0.01846 0.00000 -0.00933 20 3PZ 0.00003 -0.00023 -0.00529 0.00000 -0.00655 21 5 H 1S 0.00022 0.00012 0.13833 -0.23729 -0.13700 22 2S -0.00040 0.00134 0.01202 -0.13397 -0.07735 23 3PX -0.00007 0.00011 0.01599 -0.00396 -0.00932 24 3PY -0.00004 0.00007 0.00923 -0.00932 0.00680 25 3PZ 0.00003 -0.00023 -0.00529 0.00568 0.00328 26 6 H 1S 0.00022 0.00012 0.13833 0.23729 -0.13700 27 2S -0.00040 0.00134 0.01202 0.13397 -0.07735 28 3PX 0.00007 -0.00011 -0.01599 -0.00396 0.00932 29 3PY -0.00004 0.00007 0.00923 0.00932 0.00680 30 3PZ 0.00003 -0.00023 -0.00529 -0.00568 0.00328 31 7 B 1S -0.00001 0.99298 -0.02701 0.00000 0.00000 32 2S -0.00017 0.05630 0.03782 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.04745 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.04745 35 2PZ 0.00021 0.00146 0.04149 0.00000 0.00000 36 3S -0.00073 -0.02601 -0.01983 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00000 -0.00182 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00000 -0.00182 39 3PZ -0.00024 -0.00134 -0.00935 0.00000 0.00000 40 4XX 0.00000 -0.00921 -0.00343 0.00000 0.00079 41 4YY 0.00000 -0.00921 -0.00343 0.00000 -0.00079 42 4ZZ 0.00046 -0.00924 0.01343 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 -0.20475 0.00000 0.00000 47 2S 0.03475 0.00002 0.42797 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.49484 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.49484 50 2PZ 0.00085 0.00036 0.06419 0.00000 0.00000 51 3S 0.00450 0.00154 0.43474 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 0.25312 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00000 0.25312 54 3PZ -0.00033 -0.00171 0.02096 0.00000 0.00000 55 4XX -0.00828 -0.00020 -0.00881 0.00000 -0.01242 56 4YY -0.00828 -0.00020 -0.00881 0.00000 0.01242 57 4ZZ -0.00847 -0.00058 -0.00779 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 -0.01434 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.01951 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.01951 6 7 8 9 10 (A1)--O (A1)--O (E)--O (E)--O (A1)--V Eigenvalues -- -0.50391 -0.34681 -0.26706 -0.26706 0.02813 1 1 H 1S -0.10019 0.13727 -0.27189 0.00000 0.01756 2 2S -0.07594 0.14669 -0.31808 0.00000 -0.10499 3 3PX 0.00000 0.00000 0.00000 0.00543 0.00000 4 3PY -0.00732 0.00599 -0.00559 0.00000 0.00166 5 3PZ -0.00295 -0.00066 -0.00495 0.00000 -0.00460 6 2 H 1S -0.10019 0.13727 0.13595 -0.23547 0.01756 7 2S -0.07594 0.14669 0.15904 -0.27547 -0.10499 8 3PX -0.00634 0.00519 0.00477 -0.00284 0.00144 9 3PY 0.00366 -0.00300 0.00267 0.00477 -0.00083 10 3PZ -0.00295 -0.00066 0.00247 -0.00428 -0.00460 11 3 H 1S -0.10019 0.13727 0.13595 0.23547 0.01756 12 2S -0.07594 0.14669 0.15904 0.27547 -0.10499 13 3PX 0.00634 -0.00519 -0.00477 -0.00284 -0.00144 14 3PY 0.00366 -0.00300 0.00267 -0.00477 -0.00083 15 3PZ -0.00295 -0.00066 0.00247 0.00428 -0.00460 16 4 H 1S 0.06608 0.04118 -0.06631 0.00000 -0.06469 17 2S 0.03296 0.06127 -0.06984 0.00000 -0.84309 18 3PX 0.00000 0.00000 0.00000 -0.00173 0.00000 19 3PY -0.00613 -0.00294 0.00109 0.00000 -0.01189 20 3PZ 0.00818 0.00994 -0.00225 0.00000 -0.00244 21 5 H 1S 0.06608 0.04118 0.03316 0.05743 -0.06469 22 2S 0.03296 0.06127 0.03492 0.06048 -0.84309 23 3PX 0.00531 0.00255 0.00122 0.00039 0.01030 24 3PY 0.00306 0.00147 -0.00102 0.00122 0.00595 25 3PZ 0.00818 0.00994 0.00113 0.00195 -0.00244 26 6 H 1S 0.06608 0.04118 0.03316 -0.05743 -0.06469 27 2S 0.03296 0.06127 0.03492 -0.06048 -0.84309 28 3PX -0.00531 -0.00255 -0.00122 0.00039 -0.01030 29 3PY 0.00306 0.00147 -0.00102 -0.00122 0.00595 30 3PZ 0.00818 0.00994 0.00113 -0.00195 -0.00244 31 7 B 1S 0.16041 -0.09560 0.00000 0.00000 -0.01375 32 2S -0.24177 0.16431 0.00000 0.00000 0.01912 33 2PX 0.00000 0.00000 0.00000 0.37441 0.00000 34 2PY 0.00000 0.00000 0.37441 0.00000 0.00000 35 2PZ -0.07416 -0.23483 0.00000 0.00000 -0.11829 36 3S -0.15337 0.14008 0.00000 0.00000 0.21176 37 3PX 0.00000 0.00000 0.00000 0.15712 0.00000 38 3PY 0.00000 0.00000 0.15712 0.00000 0.00000 39 3PZ -0.01264 -0.05000 0.00000 0.00000 -0.22360 40 4XX 0.00312 0.01772 0.02100 0.00000 -0.00122 41 4YY 0.00312 0.01772 -0.02100 0.00000 -0.00122 42 4ZZ -0.01028 -0.03165 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 -0.00594 0.00000 45 4YZ 0.00000 0.00000 -0.00594 0.00000 0.00000 46 8 N 1S 0.01276 0.05045 0.00000 0.00000 -0.13138 47 2S -0.02609 -0.12093 0.00000 0.00000 0.19924 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 0.39115 0.37989 0.00000 0.00000 0.16077 51 3S -0.05324 -0.22941 0.00000 0.00000 1.77322 52 3PX 0.00000 0.00000 0.00000 -0.02328 0.00000 53 3PY 0.00000 0.00000 -0.02328 0.00000 0.00000 54 3PZ 0.24649 0.25586 0.00000 0.00000 0.30225 55 4XX 0.00143 -0.00034 0.00554 0.00000 -0.04113 56 4YY 0.00143 -0.00034 -0.00554 0.00000 -0.04113 57 4ZZ -0.00286 0.01060 0.00000 0.00000 -0.02855 58 4XY 0.00000 0.00000 0.00000 0.00640 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.01588 0.00000 60 4YZ 0.00000 0.00000 -0.01588 0.00000 0.00000 11 12 13 14 15 (E)--V (E)--V (A1)--V (E)--V (E)--V Eigenvalues -- 0.10581 0.10581 0.18565 0.22070 0.22070 1 1 H 1S -0.00738 0.00000 0.04546 0.10411 0.00000 2 2S 0.02699 0.00000 0.31571 1.89580 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 0.00359 0.00000 0.01321 -0.00016 0.00000 6 2 H 1S 0.00369 0.00639 0.04546 -0.05206 0.09017 7 2S -0.01349 -0.02337 0.31571 -0.94790 1.64181 8 3PX 0.00075 -0.00085 -0.00338 0.00749 0.00429 9 3PY 0.00171 -0.00075 0.00195 0.01294 0.00749 10 3PZ -0.00179 -0.00311 0.01321 0.00008 -0.00013 11 3 H 1S 0.00369 -0.00639 0.04546 -0.05206 -0.09017 12 2S -0.01349 0.02337 0.31571 -0.94790 -1.64181 13 3PX -0.00075 -0.00085 0.00338 -0.00749 0.00429 14 3PY 0.00171 0.00075 0.00195 0.01294 -0.00749 15 3PZ -0.00179 0.00311 0.01321 0.00008 0.00013 16 4 H 1S 0.13880 0.00000 -0.04210 -0.05435 0.00000 17 2S 1.57183 0.00000 -0.43328 -0.10254 0.00000 18 3PX 0.00000 0.00815 0.00000 0.00000 -0.00144 19 3PY 0.00461 0.00000 -0.00205 -0.00099 0.00000 20 3PZ 0.00572 0.00000 0.00398 -0.01846 0.00000 21 5 H 1S -0.06940 0.12020 -0.04210 0.02718 0.04707 22 2S -0.78592 1.36125 -0.43328 0.05127 0.08880 23 3PX 0.00553 -0.00142 0.00177 0.00019 -0.00110 24 3PY -0.00496 -0.00553 0.00102 -0.00133 0.00019 25 3PZ -0.00286 0.00496 0.00398 0.00923 0.01599 26 6 H 1S -0.06940 -0.12020 -0.04210 0.02718 -0.04707 27 2S -0.78592 -1.36125 -0.43328 0.05127 -0.08880 28 3PX -0.00553 -0.00142 -0.00177 -0.00019 -0.00110 29 3PY -0.00496 0.00553 0.00102 -0.00133 -0.00019 30 3PZ -0.00286 -0.00496 0.00398 0.00923 -0.01599 31 7 B 1S 0.00000 0.00000 -0.03279 0.00000 0.00000 32 2S 0.00000 0.00000 0.02319 0.00000 0.00000 33 2PX 0.00000 0.03241 0.00000 0.00000 0.30256 34 2PY -0.03241 0.00000 0.00000 0.30256 0.00000 35 2PZ 0.00000 0.00000 0.36070 0.00000 0.00000 36 3S 0.00000 0.00000 0.16594 0.00000 0.00000 37 3PX 0.00000 -0.14051 0.00000 0.00000 1.89490 38 3PY 0.14051 0.00000 0.00000 1.89490 0.00000 39 3PZ 0.00000 0.00000 1.36229 0.00000 0.00000 40 4XX -0.00411 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 0.02707 -0.00265 0.00330 0.00110 0.00085 48 2PX 0.06363 0.02225 0.00079 0.00188 0.00082 49 2PY 0.02121 0.00742 0.00188 0.00022 0.00027 50 2PZ 0.01174 0.00518 0.00125 0.00042 0.00104 51 3S 0.03823 -0.01487 0.00210 0.00070 0.00077 52 3PX 0.05490 0.03070 -0.00007 0.00057 0.00026 53 3PY 0.01830 0.01023 0.00057 0.00060 0.00009 54 3PZ 0.01184 0.00931 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 0.00181 0.00023 0.00002 -0.00002 0.00002 59 4XZ 0.00206 0.00027 0.00003 0.00007 -0.00002 60 4YZ 0.00069 0.00009 0.00007 0.00001 -0.00001 31 32 33 34 35 31 7 B 1S 2.04323 32 2S 0.00018 0.18010 33 2PX 0.00000 0.00000 0.28487 34 2PY 0.00000 0.00000 0.00000 0.28487 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.12473 36 3S -0.02515 0.09814 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.07327 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.07327 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.01533 40 4XX -0.00187 0.00218 0.00000 0.00000 0.00000 41 4YY -0.00187 0.00218 0.00000 0.00000 0.00000 42 4ZZ -0.00149 -0.00394 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 N 1S 0.00000 -0.00005 0.00000 0.00000 -0.00095 47 2S -0.00001 0.00050 0.00000 0.00000 0.01638 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 0.00728 0.00000 0.00000 0.04449 51 3S 0.00025 -0.00444 0.00000 0.00000 0.04508 52 3PX 0.00000 0.00000 0.00135 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00135 0.00000 54 3PZ -0.00272 0.01605 0.00000 0.00000 0.05579 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 0.08843 37 3PX 0.00000 0.04938 38 3PY 0.00000 0.00000 0.04938 39 3PZ 0.00000 0.00000 0.00000 0.00550 40 4XX 0.00291 0.00000 0.00000 0.00000 0.00172 41 4YY 0.00291 0.00000 0.00000 0.00000 -0.00001 42 4ZZ -0.00363 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 -0.00897 0.00000 0.00000 0.00189 -0.00015 48 2PX 0.00000 -0.00275 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 -0.00275 0.00000 0.00000 50 2PZ 0.00203 0.00000 0.00000 0.00656 -0.00049 51 3S -0.02825 0.00000 0.00000 0.00982 -0.00170 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 0.00219 0.00000 0.00000 0.00778 -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 0.00052 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00052 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00172 42 4ZZ -0.00037 0.00275 43 4XY 0.00000 0.00000 0.00118 44 4XZ 0.00000 0.00000 0.00000 0.00018 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00018 46 8 N 1S 0.00000 -0.00014 0.00000 0.00000 0.00000 47 2S -0.00015 0.00360 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00060 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00060 50 2PZ -0.00049 0.00744 0.00000 0.00000 0.00000 51 3S -0.00170 0.00848 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 2.05993 47 2S -0.02647 0.39935 48 2PX 0.00000 0.00000 0.50008 49 2PY 0.00000 0.00000 0.00000 0.50008 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.60287 51 3S -0.03328 0.33400 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.13183 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.13183 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.20248 55 4XX -0.00065 -0.00516 0.00000 0.00000 0.00000 56 4YY -0.00065 -0.00516 0.00000 0.00000 0.00000 57 4ZZ -0.00064 -0.00615 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 3S 0.48897 52 3PX 0.00000 0.12922 53 3PY 0.00000 0.00000 0.12922 54 3PZ 0.00000 0.00000 0.00000 0.25332 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 0.00127 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00127 Gross orbital populations: 1 1 1 H 1S 0.52257 2 2S 0.58882 3 3PX 0.00108 4 3PY 0.00364 5 3PZ 0.00090 6 2 H 1S 0.52257 7 2S 0.58882 8 3PX 0.00300 9 3PY 0.00172 10 3PZ 0.00090 11 3 H 1S 0.52257 12 2S 0.58882 13 3PX 0.00300 14 3PY 0.00172 15 3PZ 0.00090 16 4 H 1S 0.50809 17 2S 0.16582 18 3PX 0.00417 19 3PY 0.01323 20 3PZ 0.00657 21 5 H 1S 0.50809 22 2S 0.16582 23 3PX 0.01096 24 3PY 0.00643 25 3PZ 0.00657 26 6 H 1S 0.50809 27 2S 0.16582 28 3PX 0.01096 29 3PY 0.00643 30 3PZ 0.00657 31 7 B 1S 1.99158 32 2S 0.51496 33 2PX 0.60253 34 2PY 0.60253 35 2PZ 0.31514 36 3S 0.33484 37 3PX 0.25505 38 3PY 0.25505 39 3PZ 0.04275 40 4XX 0.01263 41 4YY 0.01263 42 4ZZ 0.00902 43 4XY 0.00959 44 4XZ 0.00279 45 4YZ 0.00279 46 8 N 1S 1.99170 47 2S 0.78815 48 2PX 0.80877 49 2PY 0.80877 50 2PZ 0.92286 51 3S 0.84762 52 3PX 0.43258 53 3PY 0.43258 54 3PZ 0.57265 55 4XX -0.01101 56 4YY -0.01101 57 4ZZ -0.01309 58 4XY 0.00458 59 4XZ 0.00815 60 4YZ 0.00815 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766746 -0.020038 -0.020038 0.003406 -0.001442 -0.001442 2 H -0.020038 0.766746 -0.020038 -0.001442 -0.001442 0.003406 3 H -0.020038 -0.020038 0.766746 -0.001442 0.003406 -0.001442 4 H 0.003406 -0.001442 -0.001442 0.419238 -0.021398 -0.021398 5 H -0.001442 -0.001442 0.003406 -0.021398 0.419238 -0.021398 6 H -0.001442 0.003406 -0.001442 -0.021398 -0.021398 0.419238 7 B 0.417376 0.417376 0.417376 -0.017518 -0.017518 -0.017518 8 N -0.027572 -0.027572 -0.027572 0.338436 0.338436 0.338436 7 8 1 H 0.417376 -0.027572 2 H 0.417376 -0.027572 3 H 0.417376 -0.027572 4 H -0.017518 0.338436 5 H -0.017518 0.338436 6 H -0.017518 0.338436 7 B 3.581554 0.182753 8 N 0.182753 6.476136 Mulliken charges: 1 1 H -0.116997 2 H -0.116997 3 H -0.116997 4 H 0.302117 5 H 0.302117 6 H 0.302117 7 B 0.036119 8 N -0.591481 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.314872 8 N 0.314872 APT charges: 1 1 H -0.235311 2 H -0.235313 3 H -0.235313 4 H 0.180230 5 H 0.180230 6 H 0.180230 7 B 0.527654 8 N -0.362403 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 B -0.178283 8 N 0.178287 Electronic spatial extent (au): = 117.9332 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5652 Tot= 5.5652 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5763 YY= -15.5763 ZZ= -16.0974 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1737 YY= 0.1737 ZZ= -0.3474 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.5892 ZZZ= 18.3990 XYY= 0.0000 XXY= -1.5892 XXZ= 8.1042 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1042 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2896 YYYY= -34.2896 ZZZZ= -106.6696 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.7826 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4299 XXZZ= -23.5170 YYZZ= -23.5170 XXYZ= -0.7826 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.043848500908D+01 E-N=-2.729649107501D+02 KE= 8.236775501493D+01 Symmetry A' KE= 7.822503950635D+01 Symmetry A" KE= 4.142715508574D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.413393 21.956810 2 (A1)--O -6.674568 10.799429 3 (A1)--O -0.947413 1.854007 4 (E)--O -0.547703 1.347963 5 (E)--O -0.547703 1.347963 6 (A1)--O -0.503909 1.216627 7 (A1)--O -0.346806 1.214289 8 (E)--O -0.267064 0.723395 9 (E)--O -0.267064 0.723395 10 (A1)--V 0.028127 1.063246 11 (E)--V 0.105808 1.056348 12 (E)--V 0.105808 1.056348 13 (A1)--V 0.185653 1.077727 14 (E)--V 0.220702 0.666232 15 (E)--V 0.220702 0.666232 16 (A1)--V 0.249669 1.208019 17 (E)--V 0.454904 1.389462 18 (E)--V 0.454904 1.389462 19 (A1)--V 0.478656 1.642330 20 (E)--V 0.652870 1.723851 21 (E)--V 0.652870 1.723851 22 (A1)--V 0.668831 2.059437 23 (A1)--V 0.789058 2.229814 24 (E)--V 0.801371 2.818162 25 (E)--V 0.801371 2.818162 26 (A1)--V 0.887206 2.302879 27 (E)--V 0.956737 2.076588 28 (E)--V 0.956737 2.076588 29 (A1)--V 0.999511 2.325416 30 (E)--V 1.185072 2.116141 31 (E)--V 1.185072 2.116141 32 (A1)--V 1.441639 2.588401 33 (E)--V 1.548936 2.505433 34 (E)--V 1.548936 2.505433 35 (A1)--V 1.660905 2.852733 36 (E)--V 1.760750 2.730147 37 (E)--V 1.760750 2.730147 38 (A2)--V 2.005616 2.907005 39 (A2)--V 2.086513 2.772336 40 (E)--V 2.181430 3.443321 41 (E)--V 2.181430 3.443321 42 (E)--V 2.270129 3.109280 43 (E)--V 2.270129 3.109280 44 (A1)--V 2.294306 3.614340 45 (E)--V 2.443223 3.301296 46 (E)--V 2.443223 3.301296 47 (A1)--V 2.447531 3.173820 48 (E)--V 2.691713 3.490068 49 (E)--V 2.691713 3.490068 50 (A1)--V 2.726211 3.724012 51 (E)--V 2.906265 3.974101 52 (E)--V 2.906265 3.974101 53 (A1)--V 3.040928 4.393427 54 (A1)--V 3.163076 5.628015 55 (E)--V 3.219261 4.594005 56 (E)--V 3.219261 4.594005 57 (E)--V 3.402371 5.212773 58 (E)--V 3.402371 5.212773 59 (A1)--V 3.636736 7.739543 60 (A1)--V 4.113316 9.218237 Total kinetic energy from orbitals= 8.236775501493D+01 Exact polarizability: 24.106 0.000 24.106 0.000 0.000 22.956 Approx polarizability: 31.239 0.000 31.239 0.000 0.000 26.346 ******************************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 optimisation 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) 1.05828 0.04399 2 H 1 S Ryd( 2S) 0.00014 0.80209 3 H 1 px Ryd( 2p) 0.00001 2.33183 4 H 1 py Ryd( 2p) 0.00029 2.90440 5 H 1 pz Ryd( 2p) 0.00008 2.33609 6 H 2 S Val( 1S) 1.05828 0.04399 7 H 2 S Ryd( 2S) 0.00014 0.80209 8 H 2 px Ryd( 2p) 0.00022 2.76126 9 H 2 py Ryd( 2p) 0.00008 2.47497 10 H 2 pz Ryd( 2p) 0.00008 2.33609 11 H 3 S Val( 1S) 1.05828 0.04399 12 H 3 S Ryd( 2S) 0.00014 0.80209 13 H 3 px Ryd( 2p) 0.00022 2.76126 14 H 3 py Ryd( 2p) 0.00008 2.47497 15 H 3 pz Ryd( 2p) 0.00008 2.33609 16 H 4 S Val( 1S) 0.56163 0.09975 17 H 4 S Ryd( 2S) 0.00110 0.55196 18 H 4 px Ryd( 2p) 0.00022 2.29778 19 H 4 py Ryd( 2p) 0.00056 2.91435 20 H 4 pz Ryd( 2p) 0.00031 2.37567 21 H 5 S Val( 1S) 0.56163 0.09975 22 H 5 S Ryd( 2S) 0.00110 0.55196 23 H 5 px Ryd( 2p) 0.00048 2.76020 24 H 5 py Ryd( 2p) 0.00031 2.45192 25 H 5 pz Ryd( 2p) 0.00031 2.37567 26 H 6 S Val( 1S) 0.56163 0.09975 27 H 6 S Ryd( 2S) 0.00110 0.55196 28 H 6 px Ryd( 2p) 0.00048 2.76020 29 H 6 py Ryd( 2p) 0.00031 2.45192 30 H 6 pz Ryd( 2p) 0.00031 2.37567 31 B 7 S Cor( 1S) 1.99948 -6.58888 32 B 7 S Val( 2S) 0.85095 0.04304 33 B 7 S Ryd( 3S) 0.00019 0.80513 34 B 7 S Ryd( 4S) 0.00001 3.57286 35 B 7 px Val( 2p) 0.95391 0.11572 36 B 7 px Ryd( 3p) 0.00097 0.44939 37 B 7 py Val( 2p) 0.95391 0.11572 38 B 7 py Ryd( 3p) 0.00097 0.44939 39 B 7 pz Val( 2p) 0.40514 0.09578 40 B 7 pz Ryd( 3p) 0.00132 0.48321 41 B 7 dxy Ryd( 3d) 0.00093 1.98533 42 B 7 dxz Ryd( 3d) 0.00008 1.70310 43 B 7 dyz Ryd( 3d) 0.00008 1.70310 44 B 7 dx2y2 Ryd( 3d) 0.00093 1.98533 45 B 7 dz2 Ryd( 3d) 0.00143 1.93922 46 N 8 S Cor( 1S) 1.99973 -14.26081 47 N 8 S Val( 2S) 1.43863 -0.67182 48 N 8 S Ryd( 3S) 0.00104 1.39068 49 N 8 S Ryd( 4S) 0.00000 3.83666 50 N 8 px Val( 2p) 1.44422 -0.27988 51 N 8 px Ryd( 3p) 0.00047 0.76250 52 N 8 py Val( 2p) 1.44422 -0.27988 53 N 8 py Ryd( 3p) 0.00047 0.76250 54 N 8 pz Val( 2p) 1.62685 -0.30112 55 N 8 pz Ryd( 3p) 0.00337 0.80027 56 N 8 dxy Ryd( 3d) 0.00029 2.38621 57 N 8 dxz Ryd( 3d) 0.00112 2.16397 58 N 8 dyz Ryd( 3d) 0.00112 2.16397 59 N 8 dx2y2 Ryd( 3d) 0.00029 2.38621 60 N 8 dz2 Ryd( 3d) 0.00004 2.30033 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 -0.05880 0.00000 1.05828 0.00052 1.05880 H 2 -0.05880 0.00000 1.05828 0.00052 1.05880 H 3 -0.05880 0.00000 1.05828 0.00052 1.05880 H 4 0.43618 0.00000 0.56163 0.00219 0.56382 H 5 0.43618 0.00000 0.56163 0.00219 0.56382 H 6 0.43618 0.00000 0.56163 0.00219 0.56382 B 7 -0.17029 1.99948 3.16390 0.00691 5.17029 N 8 -0.96184 1.99973 5.95392 0.00819 7.96184 ======================================================================= * Total * 0.00000 3.99921 13.97755 0.02324 18.00000 Natural Population -------------------------------------------------------- Core 3.99921 ( 99.9802% of 4) Valence 13.97755 ( 99.8396% of 14) Natural Minimal Basis 17.97676 ( 99.8709% of 18) Natural Rydberg Basis 0.02324 ( 0.1291% 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 17.95495 0.04505 2 7 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99920 ( 99.980% of 4) Valence Lewis 13.95574 ( 99.684% of 14) ================== ============================ Total Lewis 17.95495 ( 99.750% of 18) ----------------------------------------------------- Valence non-Lewis 0.03583 ( 0.199% of 18) Rydberg non-Lewis 0.00922 ( 0.051% of 18) ================== ============================ Total non-Lewis 0.04505 ( 0.250% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99082) 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( 28.18%)p 2.54( 71.73%)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. (1.99082) 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( 28.18%)p 2.54( 71.73%)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. (1.99082) 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( 28.18%)p 2.54( 71.73%)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( 21.51%)p 3.65( 78.43%)d 0.00( 0.05%) 0.0000 0.4638 -0.0081 -0.0001 0.0000 0.0000 0.8160 0.0146 0.3438 0.0045 0.0000 0.0000 0.0199 -0.0113 -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( 21.51%)p 3.65( 78.43%)d 0.00( 0.05%) 0.0000 -0.4638 0.0081 0.0001 0.7067 0.0127 0.4080 0.0073 -0.3438 -0.0045 -0.0098 0.0172 0.0100 -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( 21.51%)p 3.65( 78.43%)d 0.00( 0.05%) 0.0000 0.4638 -0.0081 -0.0001 0.7067 0.0127 -0.4080 -0.0073 0.3438 0.0045 -0.0098 0.0172 -0.0100 0.0057 -0.0020 7. (1.99383) BD ( 1) B 7 - N 8 ( 18.11%) 0.4256* B 7 s( 15.47%)p 5.45( 84.28%)d 0.02( 0.26%) -0.0001 -0.3927 0.0205 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.9177 -0.0260 0.0000 0.0000 0.0000 0.0000 -0.0506 ( 81.89%) 0.9049* N 8 s( 35.40%)p 1.82( 64.60%)d 0.00( 0.00%) -0.0001 -0.5948 -0.0160 -0.0003 0.0000 0.0000 0.0000 0.0000 0.8026 -0.0434 0.0000 0.0000 0.0000 0.0000 0.0024 8. (1.99947) CR ( 1) B 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99973) CR ( 1) N 8 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (0.00014) RY*( 1) H 1 s( 97.94%)p 0.02( 2.06%) -0.0007 0.9896 0.0000 -0.0350 0.1393 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%)p50.31( 98.05%) 14. (0.00014) RY*( 1) H 2 s( 97.94%)p 0.02( 2.06%) -0.0007 0.9896 -0.0303 0.0175 0.1393 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%)p50.31( 98.05%) 18. (0.00014) RY*( 1) H 3 s( 97.94%)p 0.02( 2.06%) -0.0007 0.9896 0.0303 0.0175 0.1393 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%)p50.31( 98.05%) 22. (0.00119) RY*( 1) H 4 s( 91.27%)p 0.10( 8.73%) 0.0017 0.9553 0.0000 -0.0414 0.2926 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( 8.73%)p10.45( 91.27%) 0.0002 0.2955 0.0000 0.1387 -0.9452 25. (0.00001) RY*( 4) H 4 s( 0.10%)p99.99( 99.90%) 26. (0.00119) RY*( 1) H 5 s( 91.27%)p 0.10( 8.73%) 0.0017 0.9553 0.0358 0.0207 0.2926 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( 8.73%)p10.45( 91.27%) 0.0002 0.2955 -0.1201 -0.0694 -0.9452 29. (0.00001) RY*( 4) H 5 s( 0.10%)p99.99( 99.90%) 30. (0.00119) RY*( 1) H 6 s( 91.27%)p 0.10( 8.73%) 0.0017 0.9553 -0.0358 0.0207 0.2926 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( 8.73%)p10.45( 91.27%) 0.0002 0.2955 0.1201 -0.0694 -0.9452 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( 92.48%)d 0.08( 7.52%) 0.0000 0.0000 0.0000 0.0000 0.0133 0.9616 0.0000 0.0000 0.0000 0.0000 -0.1268 0.2431 0.0000 0.0000 0.0000 35. (0.00100) RY*( 2) B 7 s( 0.00%)p 1.00( 92.48%)d 0.08( 7.52%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0133 0.9616 0.0000 0.0000 0.0000 0.0000 0.2431 -0.1268 0.0000 36. (0.00066) RY*( 3) B 7 s( 1.84%)p50.72( 93.54%)d 2.50( 4.61%) 0.0000 0.0147 -0.0566 0.1226 0.0000 0.0000 0.0000 0.0000 -0.0469 0.9660 0.0000 0.0000 0.0000 0.0000 0.2148 37. (0.00002) RY*( 4) B 7 s( 98.99%)p 0.00( 0.14%)d 0.01( 0.87%) 38. (0.00000) RY*( 5) B 7 s( 98.40%)p 0.02( 1.60%)d 0.00( 0.00%) 39. (0.00000) RY*( 6) B 7 s( 0.00%)p 1.00( 1.80%)d54.41( 98.20%) 40. (0.00000) RY*( 7) B 7 s( 0.00%)p 1.00( 5.81%)d16.21( 94.19%) 41. (0.00000) RY*( 8) B 7 s( 0.00%)p 1.00( 6.01%)d15.64( 93.99%) 42. (0.00000) RY*( 9) B 7 s( 0.00%)p 1.00( 1.61%)d61.24( 98.39%) 43. (0.00000) RY*(10) B 7 s( 0.75%)p 6.78( 5.07%)d99.99( 94.19%) 44. (0.00048) RY*( 1) N 8 s( 59.94%)p 0.63( 37.70%)d 0.04( 2.36%) 0.0000 -0.0190 0.7733 -0.0318 0.0000 0.0000 0.0000 0.0000 0.0350 0.6130 0.0000 0.0000 0.0000 0.0000 -0.1536 45. (0.00032) RY*( 2) N 8 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0000 0.0000 -0.0258 -0.0559 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 -0.0559 0.0000 0.0000 0.0000 0.0000 0.9735 -0.2203 0.0000 47. (0.00003) RY*( 4) N 8 s( 38.58%)p 1.59( 61.35%)d 0.00( 0.07%) 48. (0.00000) RY*( 5) N 8 s( 99.67%)p 0.00( 0.32%)d 0.00( 0.00%) 49. (0.00000) RY*( 6) N 8 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 50. (0.00000) RY*( 7) N 8 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 51. (0.00000) RY*( 8) N 8 s( 0.00%)p 1.00( 99.68%)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( 1.87%)p 0.30( 0.56%)d52.15( 97.57%) 54. (0.00206) 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( 28.18%)p 2.54( 71.73%)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. (0.00206) 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( 28.18%)p 2.54( 71.73%)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. (0.00206) 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( 28.18%)p 2.54( 71.73%)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. (0.00814) 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( 21.51%)p 3.65( 78.43%)d 0.00( 0.05%) 0.0000 0.4638 -0.0081 -0.0001 0.0000 0.0000 0.8160 0.0146 0.3438 0.0045 0.0000 0.0000 0.0199 -0.0113 -0.0020 58. (0.00814) 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( 21.51%)p 3.65( 78.43%)d 0.00( 0.05%) 0.0000 -0.4638 0.0081 0.0001 0.7067 0.0127 0.4080 0.0073 -0.3438 -0.0045 -0.0098 0.0172 0.0100 -0.0057 0.0020 59. (0.00814) 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( 21.51%)p 3.65( 78.43%)d 0.00( 0.05%) 0.0000 0.4638 -0.0081 -0.0001 0.7067 0.0127 -0.4080 -0.0073 0.3438 0.0045 -0.0098 0.0172 -0.0100 0.0057 -0.0020 60. (0.00524) BD*( 1) B 7 - N 8 ( 81.89%) 0.9049* B 7 s( 15.47%)p 5.45( 84.28%)d 0.02( 0.26%) -0.0001 -0.3927 0.0205 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.9177 -0.0260 0.0000 0.0000 0.0000 0.0000 -0.0506 ( 18.11%) -0.4256* N 8 s( 35.40%)p 1.82( 64.60%)d 0.00( 0.00%) -0.0001 -0.5948 -0.0160 -0.0003 0.0000 0.0000 0.0000 0.0000 0.8026 -0.0434 0.0000 0.0000 0.0000 0.0000 0.0024 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) H 1 - 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 8 111.1 270.0 -- -- -- 67.3 90.0 1.7 5. BD ( 1) H 5 - N 8 111.1 30.0 -- -- -- 67.3 210.0 1.7 6. BD ( 1) H 6 - N 8 111.1 150.0 -- -- -- 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 2.16 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 2.16 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 2.16 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 1.01 6.86 0.074 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 - B 7 1.99082 -0.33989 57(v),60(g) 2. BD ( 1) H 2 - B 7 1.99082 -0.33989 59(v),60(g) 3. BD ( 1) H 3 - B 7 1.99082 -0.33989 58(v),60(g) 4. BD ( 1) H 4 - N 8 1.99649 -0.67468 60(g),35(v) 5. BD ( 1) H 5 - N 8 1.99649 -0.67468 60(g) 6. BD ( 1) H 6 - N 8 1.99649 -0.67468 60(g) 7. BD ( 1) B 7 - N 8 1.99383 -0.59811 57(g),58(g),59(g),22(v) 26(v),30(v) 8. CR ( 1) B 7 1.99947 -6.58895 60(g) 9. CR ( 1) N 8 1.99973 -14.26068 36(v),60(g) 10. RY*( 1) H 1 0.00014 0.83269 11. RY*( 2) H 1 0.00001 2.33183 12. RY*( 3) H 1 0.00001 2.90682 13. RY*( 4) H 1 0.00001 2.30087 14. RY*( 1) H 2 0.00014 0.83269 15. RY*( 2) H 2 0.00001 2.76318 16. RY*( 3) H 2 0.00001 2.47547 17. RY*( 4) H 2 0.00001 2.30087 18. RY*( 1) H 3 0.00014 0.83269 19. RY*( 2) H 3 0.00001 2.76318 20. RY*( 3) H 3 0.00001 2.47547 21. RY*( 4) H 3 0.00001 2.30087 22. RY*( 1) H 4 0.00119 0.71838 23. RY*( 2) H 4 0.00022 2.29778 24. RY*( 3) H 4 0.00021 2.15343 25. RY*( 4) H 4 0.00001 2.96002 26. RY*( 1) H 5 0.00119 0.71838 27. RY*( 2) H 5 0.00022 2.29778 28. RY*( 3) H 5 0.00021 2.15343 29. RY*( 4) H 5 0.00001 2.96002 30. RY*( 1) H 6 0.00119 0.71838 31. RY*( 2) H 6 0.00022 2.29778 32. RY*( 3) H 6 0.00021 2.15343 33. RY*( 4) H 6 0.00001 2.96002 34. RY*( 1) B 7 0.00100 0.54769 35. RY*( 2) B 7 0.00100 0.54769 36. RY*( 3) B 7 0.00066 0.60741 37. RY*( 4) B 7 0.00002 0.82435 38. RY*( 5) B 7 0.00000 3.51420 39. RY*( 6) B 7 0.00000 1.95303 40. RY*( 7) B 7 0.00000 1.63086 41. RY*( 8) B 7 0.00000 1.63814 42. RY*( 9) B 7 0.00000 1.94575 43. RY*( 10) B 7 0.00000 1.83623 44. RY*( 1) N 8 0.00048 1.25763 45. RY*( 2) N 8 0.00032 2.29034 46. RY*( 3) N 8 0.00032 2.29034 47. RY*( 4) N 8 0.00003 0.95572 48. RY*( 5) N 8 0.00000 3.82314 49. RY*( 6) N 8 0.00000 2.25179 50. RY*( 7) N 8 0.00000 0.76439 51. RY*( 8) N 8 0.00000 0.76598 52. RY*( 9) N 8 0.00000 2.25020 53. RY*( 10) N 8 0.00000 2.29848 54. BD*( 1) H 1 - B 7 0.00206 0.48725 55. BD*( 1) H 2 - B 7 0.00206 0.48725 56. BD*( 1) H 3 - B 7 0.00206 0.48725 57. BD*( 1) H 4 - N 8 0.00814 0.41804 58. BD*( 1) H 5 - N 8 0.00814 0.41804 59. BD*( 1) H 6 - N 8 0.00814 0.41804 60. BD*( 1) B 7 - N 8 0.00524 0.26773 ------------------------------- Total Lewis 17.95495 ( 99.7497%) Valence non-Lewis 0.03583 ( 0.1991%) Rydberg non-Lewis 0.00922 ( 0.0512%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.1316 -0.0056 0.0006 2.7940 9.1524 9.1570 Low frequencies --- 263.3683 632.0980 638.7094 Diagonal vibrational polarizability: 2.5488086 2.5488121 5.0145853 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 -- 263.3683 632.0980 638.7092 Red. masses -- 1.0078 5.0013 1.0453 Frc consts -- 0.0412 1.1773 0.2512 IR Inten -- 0.0000 14.0614 3.5955 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 -- 638.7095 1069.1119 1069.1120 Red. masses -- 1.0453 1.3347 1.3347 Frc consts -- 0.2512 0.8988 0.8988 IR Inten -- 3.5962 40.5985 40.5977 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 -- 1196.0264 1203.4375 1203.4376 Red. masses -- 1.1450 1.0608 1.0608 Frc consts -- 0.9650 0.9051 0.9051 IR Inten -- 109.0263 3.4815 3.4817 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 -- 1331.0907 1676.4325 1676.4325 Red. masses -- 1.1793 1.0555 1.0555 Frc consts -- 1.2311 1.7477 1.7477 IR Inten -- 112.9514 27.4900 27.4895 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 0.07 -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 -- 2472.1828 2532.5199 2532.5203 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6792 4.2234 4.2234 IR Inten -- 67.0663 231.1191 231.1133 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 -- 3463.1365 3579.4974 3579.4975 Red. masses -- 1.0271 1.0920 1.0920 Frc consts -- 7.2578 8.2438 8.2438 IR Inten -- 2.4639 27.6524 27.6529 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 -- 24.55393 103.12235 103.12235 X 0.00000 0.98398 -0.17829 Y 0.00000 0.17829 0.98398 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 3.52749 0.83991 0.83991 Rotational constants (GHZ): 73.50112 17.50097 17.50097 Zero-point vibrational energy 183969.6 (Joules/Mol) 43.96980 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 378.93 909.45 918.96 918.96 1538.21 (Kelvin) 1538.21 1720.81 1731.48 1731.48 1915.14 2412.01 2412.01 3556.92 3643.73 3643.73 4982.67 5150.09 5150.09 Zero-point correction= 0.070070 (Hartree/Particle) Thermal correction to Energy= 0.073915 Thermal correction to Enthalpy= 0.074859 Thermal correction to Gibbs Free Energy= 0.047606 Sum of electronic and zero-point Energies= -83.154618 Sum of electronic and thermal Energies= -83.150774 Sum of electronic and thermal Enthalpies= -83.149829 Sum of electronic and thermal Free Energies= -83.177082 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.382 12.014 57.358 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 18.013 Vibrational 44.605 6.052 3.113 Vibration 1 0.670 1.740 1.639 Q Log10(Q) Ln(Q) Total Bot 0.126660D-21 -21.897361 -50.420537 Total V=0 0.215122D+11 10.332686 23.791888 Vib (Bot) 0.965511D-32 -32.015243 -73.717820 Vib (Bot) 1 0.736263D+00 -0.132967 -0.306168 Vib (V=0) 0.163985D+01 0.214804 0.494604 Vib (V=0) 1 0.138999D+01 0.143012 0.329297 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.192814D+04 3.285138 7.564311 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000000 -0.000001256 -0.000062843 2 1 -0.000001087 0.000000628 -0.000062843 3 1 0.000001087 0.000000628 -0.000062843 4 1 0.000000000 0.000003487 -0.000140083 5 1 -0.000003020 -0.000001744 -0.000140083 6 1 0.000003020 -0.000001744 -0.000140083 7 5 0.000000000 0.000000000 0.000229351 8 7 0.000000000 0.000000000 0.000379427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000379427 RMS 0.000105539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00265 0.01757 0.01757 0.04249 0.05834 Eigenvalues --- 0.05834 0.08907 0.08907 0.12357 0.14025 Eigenvalues --- 0.14025 0.19829 0.30423 0.50886 0.50886 Eigenvalues --- 0.61271 0.94671 0.94671 Angle between quadratic step and forces= 41.09 degrees. ClnCor: largest displacement from symmetrization is 3.23D-09 for atom 5. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 3.14D-16 for atom 2. TrRot= 0.000000 0.000000 0.000366 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 2.21264 0.00000 0.00000 -0.00030 -0.00030 2.21234 Z1 -2.34543 -0.00006 0.00000 -0.00023 0.00013 -2.34529 X2 1.91621 0.00000 0.00000 -0.00026 -0.00026 1.91594 Y2 -1.10632 0.00000 0.00000 0.00015 0.00015 -1.10617 Z2 -2.34543 -0.00006 0.00000 -0.00023 0.00013 -2.34529 X3 -1.91621 0.00000 0.00000 0.00026 0.00026 -1.91594 Y3 -1.10632 0.00000 0.00000 0.00015 0.00015 -1.10617 Z3 -2.34543 -0.00006 0.00000 -0.00023 0.00013 -2.34529 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 -1.79591 0.00000 0.00000 -0.00061 -0.00061 -1.79652 Z4 2.07392 -0.00014 0.00000 -0.00145 -0.00108 2.07283 X5 1.55530 0.00000 0.00000 0.00053 0.00053 1.55583 Y5 0.89796 0.00000 0.00000 0.00030 0.00030 0.89826 Z5 2.07392 -0.00014 0.00000 -0.00145 -0.00108 2.07283 X6 -1.55530 0.00000 0.00000 -0.00053 -0.00053 -1.55583 Y6 0.89796 0.00000 0.00000 0.00030 0.00030 0.89826 Z6 2.07392 -0.00014 0.00000 -0.00145 -0.00108 2.07283 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 -1.77084 0.00023 0.00000 0.00135 0.00172 -1.76912 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 1.38125 0.00038 0.00000 0.00077 0.00113 1.38238 Item Value Threshold Converged? Maximum Force 0.000379 0.000450 YES RMS Force 0.000106 0.000300 YES Maximum Displacement 0.001716 0.001800 YES RMS Displacement 0.000619 0.001200 YES Predicted change in Energy=-6.244307D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-287|Freq|RB3LYP|6-31G(d,p)|B1H6N1|CE1116|23 -May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral=grid=ultrafine||nh3bh3 optimisation freq||0,1|H,-0.0000000007 ,1.17088122,-1.2411466|H,1.0140128817,-0.5854406094,-1.2411466|H,-1.01 4012881,-0.5854406106,-1.2411466|H,0.0000000005,-0.95035536,1.09746859 |H,0.8230318841,0.4751776805,1.09746859|H,-0.8230318847,0.4751776795,1 .09746859|B,0.,0.,-0.9370875|N,0.,0.,0.7309245||Version=EM64W-G09RevD. 01|State=1-A1|HF=-83.2246885|RMSD=4.082e-009|RMSF=1.055e-004|ZeroPoint =0.0700703|Thermal=0.0739149|Dipole=0.,0.,2.1895052|DipoleDeriv=-0.104 5458,0.,0.,0.,-0.4049337,0.0879636,0.,-0.0140088,-0.1964549,-0.3298418 ,0.1300711,0.0761778,0.1300725,-0.179644,-0.043982,-0.0121348,0.007004 7,-0.1964536,-0.3298418,-0.1300711,-0.0761778,-0.1300725,-0.179644,-0. 043982,0.0121348,0.0070047,-0.1964536,0.2038328,0.,0.,0.,0.1714743,0.0 37453,0.,0.0608919,0.1653828,0.1795641,-0.0140118,-0.0324361,-0.014011 6,0.1957428,-0.0187271,-0.052731,-0.030446,0.1653829,0.1795641,0.01401 18,0.0324361,0.0140116,0.1957428,-0.0187271,0.052731,-0.030446,0.16538 29,0.3994334,0.,0.,0.,0.3994227,0.0000015,0.,0.000001,0.7841067,-0.198 1549,0.,0.,0.,-0.198158,0.0000019,0.,-0.0000022,-0.6908961|Polar=24.10 5799,0.,24.1055429,0.,-0.0000726,22.9555769|PG=C03V [C3(B1N1),3SGV(H2) ]|NImag=0||0.03137980,0.,0.20931258,0.,-0.04802382,0.05016225,0.002048 29,0.00091413,-0.00053504,0.16482939,0.01632783,-0.00790636,-0.0055373 5,-0.07704716,0.07586300,-0.00506301,0.00230532,0.00436157,-0.04158984 ,0.02401191,0.05016225,0.00204829,-0.00091413,0.00053504,-0.01288368,- 0.00770685,-0.00452797,0.16482939,-0.01632783,-0.00790636,-0.00553735, 0.00770685,0.00702562,0.00323203,0.07704716,0.07586300,0.00506301,0.00 230532,0.00436157,0.00452797,0.00323203,0.00436157,0.04158984,0.024011 91,0.05016225,0.00081913,0.,0.,-0.00062314,0.00008542,0.00000428,-0.00 062314,-0.00008542,-0.00000428,0.05917917,0.,0.00165585,-0.00002479,-0 .00008168,-0.00000639,-0.00065365,0.00008168,-0.00000639,-0.00065365,0 .,0.40247384,0.,-0.00131328,-0.00668752,0.00042211,-0.00106643,0.00191 865,-0.00042211,-0.00106643,0.00191865,0.,-0.12857679,0.08795260,-0.00 015896,0.00034968,0.00056393,-0.00016219,0.00018444,0.00056821,0.00144 667,0.00036231,0.00002147,0.00219248,0.00280081,0.00034640,0.31665017, 0.00018257,-0.00047057,0.00033053,0.00035155,-0.00046733,0.00032312,0. 00036231,0.00102831,0.00001240,-0.03198047,-0.01465440,-0.01583661,0.1 4865095,0.14500284,0.00071250,0.00089878,0.00191865,0.00113461,0.00016 766,0.00191865,0.00113733,0.00065664,-0.00668752,0.01388811,0.00761831 ,0.00308866,0.11135077,0.06428839,0.08795260,-0.00015896,-0.00034968,- 0.00056393,0.00144667,-0.00036231,-0.00002147,-0.00016219,-0.00018444, -0.00056821,0.00219248,-0.00280081,-0.00034640,-0.02307784,0.01739064, 0.01354171,0.31665017,-0.00018257,-0.00047057,0.00033053,-0.00036231,0 .00102831,0.00001240,-0.00035155,-0.00046733,0.00032312,0.03198047,-0. 01465440,-0.01583661,-0.01739064,0.01061592,0.00821830,-0.14865095,0.1 4500284,-0.00071250,0.00089878,0.00191865,-0.00113733,0.00065664,-0.00 668752,-0.00113461,0.00016766,0.00191865,-0.01388811,0.00761831,0.0030 8866,-0.01354171,0.00821830,0.00308866,-0.11135077,0.06428839,0.087952 60,-0.03640073,0.,0.,-0.15502388,0.06848717,0.02854271,-0.15502388,-0. 06848717,-0.02854271,0.00071882,0.,0.,0.00166108,0.00054403,-0.0201368 6,0.00166108,-0.00054403,0.02013686,0.39572961,0.,-0.19456525,0.032958 23,0.06848723,-0.07594190,-0.01647915,-0.06848723,-0.07594190,-0.01647 915,0.,0.00197518,0.02325200,0.00054403,0.00103290,-0.01162601,-0.0005 4403,0.00103290,-0.01162601,0.,0.39573067,0.,0.04136362,-0.04187722,0. 03582222,-0.02068187,-0.04187733,-0.03582222,-0.02068187,-0.04187733,0 .,0.00268384,-0.00482361,-0.00232422,-0.00134191,-0.00482354,0.0023242 2,-0.00134191,-0.00482354,0.,0.00000025,0.19665173,0.00042315,0.,0.,0. 00036878,0.00003143,0.02208720,0.00036878,-0.00003143,-0.02208720,-0.0 6385579,0.,0.,-0.29855139,-0.13550159,-0.12162816,-0.29855139,0.135501 59,0.12162816,-0.05332258,0.,0.,0.71312033,0.,0.00035061,0.02550403,0. 00003142,0.00040503,-0.01275201,-0.00003142,0.00040503,-0.01275201,0., -0.37678328,0.14044410,-0.13550154,-0.14208763,-0.07022206,0.13550154, -0.14208763,-0.07022206,0.,-0.05332253,-0.00000006,0.,0.71312032,0.,0. 00156520,-0.01415799,0.00135543,-0.00078259,-0.01415790,-0.00135543,-0 .00078259,-0.01415790,0.,0.11198829,-0.08645604,-0.09698479,-0.0559941 7,-0.08645606,0.09698479,-0.05599417,-0.08645606,0.,-0.00000004,-0.056 54910,0.,0.00000010,0.35839090||0.,0.00000126,0.00006284,0.00000109,-0 .00000063,0.00006284,-0.00000109,-0.00000063,0.00006284,0.,-0.00000349 ,0.00014008,0.00000302,0.00000174,0.00014008,-0.00000302,0.00000174,0. 00014008,0.,0.,-0.00022935,0.,0.,-0.00037943|||@ THE ONLY TROUBLE WITH A SURE THING IS THE UNCERTAINTY. -- FROM A TEABAG (BELONGING TO W.H.?) Job cpu time: 0 days 0 hours 1 minutes 57.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed May 23 15:10:18 2018.