Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4004. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 09-Mar-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\mh4412\Desktop\inorganic comp\part 2\borazine\MH_boraz ine_NBO.chk Default route: MaxDisk=10GB -------------------------------------------------------------------- # b3lyp/6-31g(d,p) pop=nbo geom=connectivity integral=grid=ultrafine -------------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1,40=1/1,7; 99/5=1,9=1/99; ------------ borazine NBO ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B -0.81505 -1.20031 0. H -1.48638 -2.18912 0. B 1.447 -0.10564 0. H 2.63907 -0.19266 0.0001 B -0.63202 1.30603 0. H -1.15268 2.38192 -0.0001 N -1.40587 0.10263 0. N 0.61407 -1.26885 0. N 0.79186 1.16615 0. H -2.41285 0.17615 0.0001 H 1.35899 2.00149 0. H 1.05378 -2.17771 -0.0001 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.815049 -1.200305 0.000000 2 1 0 -1.486380 -2.189119 0.000000 3 5 0 1.447001 -0.105643 0.000000 4 1 0 2.639067 -0.192656 0.000100 5 5 0 -0.632019 1.306031 0.000000 6 1 0 -1.152677 2.381921 -0.000100 7 7 0 -1.405868 0.102626 0.000000 8 7 0 0.614065 -1.268850 0.000000 9 7 0 0.791861 1.166151 0.000000 10 1 0 -2.412849 0.176154 0.000100 11 1 0 1.358990 2.001494 0.000000 12 1 0 1.053777 -2.177706 -0.000100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.195173 0.000000 3 B 2.512997 3.597999 0.000000 4 H 3.598093 4.583141 1.195237 0.000000 5 B 2.513010 3.598056 2.512996 3.598064 0.000000 6 H 3.598102 4.583205 3.598097 4.583205 1.195251 7 N 1.430628 2.293159 2.860461 4.055699 1.430743 8 N 1.430757 2.293200 1.430676 2.293213 2.860548 9 N 2.860467 4.055640 1.430618 2.293148 1.430734 10 H 2.108934 2.540248 3.870123 5.065360 2.109023 11 H 3.870137 5.065310 2.108974 2.540254 2.108977 12 H 2.108986 2.540183 2.109045 2.540387 3.870185 6 7 8 9 10 6 H 0.000000 7 N 2.293314 0.000000 8 N 4.055799 2.441531 0.000000 9 N 2.293322 2.441536 2.441483 0.000000 10 H 2.540362 1.009662 3.354138 3.354141 0.000000 11 H 2.540314 3.354123 3.354111 1.009670 4.190303 12 H 5.065436 3.354067 1.009637 3.354099 4.190245 11 12 11 H 0.000000 12 H 4.190330 0.000000 Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.799657 -1.210613 0.000000 2 1 0 -1.458309 -2.207918 0.000000 3 5 0 1.448232 -0.087159 0.000000 4 1 0 2.641312 -0.158945 0.000100 5 5 0 -0.648643 1.297855 0.000000 6 1 0 -1.182995 2.367010 -0.000100 7 7 0 -1.407064 0.084668 0.000000 8 7 0 0.630215 -1.260906 0.000000 9 7 0 0.776907 1.176166 0.000000 10 1 0 -2.414901 0.145333 0.000100 11 1 0 1.333325 2.018682 0.000000 12 1 0 1.081496 -2.164074 -0.000100 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2681325 5.2680619 2.6340486 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.7372256165 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+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= 120 RedAO= T EigKep= 5.85D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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. Keep R1 ints in memory in canonical form, NReq=27367172. 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) = -242.684600015 A.U. after 11 cycles NFock= 11 Conv=0.81D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.31549 -14.31549 -14.31548 -6.74687 -6.74684 Alpha occ. eigenvalues -- -6.74683 -0.88853 -0.83517 -0.83515 -0.55137 Alpha occ. eigenvalues -- -0.52455 -0.52453 -0.43406 -0.43405 -0.43199 Alpha occ. eigenvalues -- -0.38643 -0.36131 -0.31992 -0.31989 -0.27594 Alpha occ. eigenvalues -- -0.27592 Alpha virt. eigenvalues -- 0.02419 0.02422 0.08952 0.11824 0.11825 Alpha virt. eigenvalues -- 0.12492 0.16895 0.19639 0.19640 0.24255 Alpha virt. eigenvalues -- 0.27181 0.27182 0.28687 0.34552 0.34553 Alpha virt. eigenvalues -- 0.42102 0.45507 0.45508 0.47910 0.47910 Alpha virt. eigenvalues -- 0.50090 0.55303 0.55304 0.63670 0.67004 Alpha virt. eigenvalues -- 0.76386 0.76389 0.79015 0.79015 0.83801 Alpha virt. eigenvalues -- 0.83803 0.87422 0.88029 0.88494 0.88905 Alpha virt. eigenvalues -- 0.88907 1.02089 1.07206 1.07207 1.09345 Alpha virt. eigenvalues -- 1.11083 1.12895 1.20962 1.20964 1.24708 Alpha virt. eigenvalues -- 1.24708 1.30845 1.30845 1.31024 1.42160 Alpha virt. eigenvalues -- 1.42163 1.49844 1.66262 1.74466 1.74468 Alpha virt. eigenvalues -- 1.80257 1.80260 1.84798 1.84799 1.91399 Alpha virt. eigenvalues -- 1.93265 1.93270 1.98896 2.14860 2.14869 Alpha virt. eigenvalues -- 2.29923 2.32499 2.33069 2.33073 2.34710 Alpha virt. eigenvalues -- 2.34713 2.35660 2.37688 2.37692 2.44105 Alpha virt. eigenvalues -- 2.47242 2.49591 2.49599 2.59836 2.59838 Alpha virt. eigenvalues -- 2.71101 2.71105 2.73523 2.90030 2.90036 Alpha virt. eigenvalues -- 2.90107 3.11328 3.14791 3.14796 3.15220 Alpha virt. eigenvalues -- 3.44196 3.44202 3.56578 3.62914 3.62918 Alpha virt. eigenvalues -- 4.02020 4.16622 4.16624 4.31281 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.477668 0.383118 -0.009009 0.002908 -0.009014 0.002906 2 H 0.383118 0.779635 0.002908 -0.000098 0.002907 -0.000098 3 B -0.009009 0.002908 3.477675 0.383121 -0.009015 0.002906 4 H 0.002908 -0.000098 0.383121 0.779658 0.002908 -0.000098 5 B -0.009014 0.002907 -0.009015 0.002908 3.477699 0.383115 6 H 0.002906 -0.000098 0.002906 -0.000098 0.383115 0.779606 7 N 0.460169 -0.037328 -0.017037 -0.000061 0.460124 -0.037320 8 N 0.460119 -0.037332 0.460157 -0.037329 -0.017039 -0.000061 9 N -0.017038 -0.000061 0.460160 -0.037333 0.460132 -0.037319 10 H -0.030042 -0.003443 0.000831 0.000008 -0.030039 -0.003441 11 H 0.000831 0.000008 -0.030040 -0.003443 -0.030042 -0.003441 12 H -0.030039 -0.003441 -0.030039 -0.003442 0.000831 0.000008 7 8 9 10 11 12 1 B 0.460169 0.460119 -0.017038 -0.030042 0.000831 -0.030039 2 H -0.037328 -0.037332 -0.000061 -0.003443 0.000008 -0.003441 3 B -0.017037 0.460157 0.460160 0.000831 -0.030040 -0.030039 4 H -0.000061 -0.037329 -0.037333 0.000008 -0.003443 -0.003442 5 B 0.460124 -0.017039 0.460132 -0.030039 -0.030042 0.000831 6 H -0.037320 -0.000061 -0.037319 -0.003441 -0.003441 0.000008 7 N 6.335032 -0.026609 -0.026617 0.356219 0.002240 0.002240 8 N -0.026609 6.335077 -0.026609 0.002240 0.002240 0.356226 9 N -0.026617 -0.026609 6.335012 0.002240 0.356219 0.002240 10 H 0.356219 0.002240 0.002240 0.455222 -0.000107 -0.000107 11 H 0.002240 0.002240 0.356219 -0.000107 0.455223 -0.000107 12 H 0.002240 0.356226 0.002240 -0.000107 -0.000107 0.455213 Mulliken charges: 1 1 B 0.307423 2 H -0.086773 3 B 0.307381 4 H -0.086799 5 B 0.307432 6 H -0.086762 7 N -0.471052 8 N -0.471081 9 N -0.471026 10 H 0.250420 11 H 0.250421 12 H 0.250417 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.220650 3 B 0.220582 5 B 0.220669 7 N -0.220632 8 N -0.220664 9 N -0.220605 Electronic spatial extent (au): = 476.2969 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0008 Y= 0.0005 Z= 0.0000 Tot= 0.0009 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2474 YY= -33.2455 ZZ= -36.8225 XY= 0.0002 XZ= -0.0008 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1911 YY= 1.1930 ZZ= -2.3841 XY= 0.0002 XZ= -0.0008 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.1694 YYY= -2.5831 ZZZ= 0.0000 XYY= 14.1647 XXY= 2.5834 XXZ= 0.0006 XZZ= -0.0003 YZZ= 0.0000 YYZ= -0.0006 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.9213 YYYY= -303.9049 ZZZZ= -36.6075 XXXY= 0.0017 XXXZ= -0.0040 YYYX= 0.0004 YYYZ= 0.0026 ZZZX= -0.0008 ZZZY= 0.0006 XXYY= -101.3050 XXZZ= -61.7632 YYZZ= -61.7624 XXYZ= 0.0009 YYXZ= -0.0013 ZZXY= 0.0004 N-N= 1.977372256165D+02 E-N=-9.594752114418D+02 KE= 2.403787726766D+02 ******************************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: borazine NBO Storage needed: 43764 in NPA, 58119 in NBO ( 268434640 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 B 1 S Cor( 1S) 1.99917 -6.65190 2 B 1 S Val( 2S) 0.62940 0.06991 3 B 1 S Ryd( 3S) 0.00092 0.77026 4 B 1 S Ryd( 4S) 0.00018 3.14041 5 B 1 px Val( 2p) 0.56435 0.19397 6 B 1 px Ryd( 3p) 0.00437 0.50167 7 B 1 py Val( 2p) 0.67472 0.19709 8 B 1 py Ryd( 3p) 0.00374 0.56946 9 B 1 pz Val( 2p) 0.37016 0.01424 10 B 1 pz Ryd( 3p) 0.00048 0.44322 11 B 1 dxy Ryd( 3d) 0.00145 2.22189 12 B 1 dxz Ryd( 3d) 0.00099 1.55786 13 B 1 dyz Ryd( 3d) 0.00075 1.52969 14 B 1 dx2y2 Ryd( 3d) 0.00182 2.06455 15 B 1 dz2 Ryd( 3d) 0.00050 1.90422 16 H 2 S Val( 1S) 1.07585 0.00989 17 H 2 S Ryd( 2S) 0.00025 0.73750 18 H 2 px Ryd( 2p) 0.00013 2.57053 19 H 2 py Ryd( 2p) 0.00029 2.79176 20 H 2 pz Ryd( 2p) 0.00001 2.22588 21 B 3 S Cor( 1S) 1.99917 -6.65188 22 B 3 S Val( 2S) 0.62938 0.06994 23 B 3 S Ryd( 3S) 0.00092 0.77038 24 B 3 S Ryd( 4S) 0.00018 3.14026 25 B 3 px Val( 2p) 0.75909 0.19942 26 B 3 px Ryd( 3p) 0.00326 0.62126 27 B 3 py Val( 2p) 0.48001 0.19166 28 B 3 py Ryd( 3p) 0.00486 0.44986 29 B 3 pz Val( 2p) 0.37017 0.01425 30 B 3 pz Ryd( 3p) 0.00048 0.44322 31 B 3 dxy Ryd( 3d) 0.00190 2.03280 32 B 3 dxz Ryd( 3d) 0.00057 1.50808 33 B 3 dyz Ryd( 3d) 0.00117 1.57951 34 B 3 dx2y2 Ryd( 3d) 0.00137 2.25367 35 B 3 dz2 Ryd( 3d) 0.00050 1.90422 36 H 4 S Val( 1S) 1.07585 0.00988 37 H 4 S Ryd( 2S) 0.00025 0.73753 38 H 4 px Ryd( 2p) 0.00042 2.96081 39 H 4 py Ryd( 2p) 0.00001 2.40139 40 H 4 pz Ryd( 2p) 0.00001 2.22587 41 B 5 S Cor( 1S) 1.99917 -6.65194 42 B 5 S Val( 2S) 0.62944 0.06984 43 B 5 S Ryd( 3S) 0.00092 0.77017 44 B 5 S Ryd( 4S) 0.00018 3.14059 45 B 5 px Val( 2p) 0.53514 0.19312 46 B 5 px Ryd( 3p) 0.00454 0.48373 47 B 5 py Val( 2p) 0.70389 0.19785 48 B 5 py Ryd( 3p) 0.00357 0.58737 49 B 5 pz Val( 2p) 0.37013 0.01421 50 B 5 pz Ryd( 3p) 0.00048 0.44321 51 B 5 dxy Ryd( 3d) 0.00156 2.17486 52 B 5 dxz Ryd( 3d) 0.00105 1.56531 53 B 5 dyz Ryd( 3d) 0.00069 1.52216 54 B 5 dx2y2 Ryd( 3d) 0.00171 2.11133 55 B 5 dz2 Ryd( 3d) 0.00050 1.90415 56 H 6 S Val( 1S) 1.07584 0.00984 57 H 6 S Ryd( 2S) 0.00025 0.73748 58 H 6 px Ryd( 2p) 0.00009 2.51194 59 H 6 py Ryd( 2p) 0.00034 2.85017 60 H 6 pz Ryd( 2p) 0.00001 2.22582 61 N 7 S Cor( 1S) 1.99943 -14.13066 62 N 7 S Val( 2S) 1.38324 -0.58962 63 N 7 S Ryd( 3S) 0.00034 1.59062 64 N 7 S Ryd( 4S) 0.00002 3.78954 65 N 7 px Val( 2p) 1.48664 -0.22358 66 N 7 px Ryd( 3p) 0.00237 1.28049 67 N 7 py Val( 2p) 1.60134 -0.28149 68 N 7 py Ryd( 3p) 0.00094 1.15484 69 N 7 pz Val( 2p) 1.62705 -0.22316 70 N 7 pz Ryd( 3p) 0.00005 0.82004 71 N 7 dxy Ryd( 3d) 0.00015 2.54435 72 N 7 dxz Ryd( 3d) 0.00007 1.94414 73 N 7 dyz Ryd( 3d) 0.00004 1.98309 74 N 7 dx2y2 Ryd( 3d) 0.00039 2.72869 75 N 7 dz2 Ryd( 3d) 0.00040 2.36132 76 N 8 S Cor( 1S) 1.99943 -14.13065 77 N 8 S Val( 2S) 1.38323 -0.58959 78 N 8 S Ryd( 3S) 0.00034 1.59055 79 N 8 S Ryd( 4S) 0.00002 3.78960 80 N 8 px Val( 2p) 1.57864 -0.26999 81 N 8 px Ryd( 3p) 0.00123 1.17965 82 N 8 py Val( 2p) 1.50931 -0.23500 83 N 8 py Ryd( 3p) 0.00209 1.25572 84 N 8 pz Val( 2p) 1.62706 -0.22314 85 N 8 pz Ryd( 3p) 0.00005 0.82005 86 N 8 dxy Ryd( 3d) 0.00030 2.66299 87 N 8 dxz Ryd( 3d) 0.00005 1.97536 88 N 8 dyz Ryd( 3d) 0.00006 1.95189 89 N 8 dx2y2 Ryd( 3d) 0.00023 2.61007 90 N 8 dz2 Ryd( 3d) 0.00040 2.36133 91 N 9 S Cor( 1S) 1.99943 -14.13065 92 N 9 S Val( 2S) 1.38323 -0.58961 93 N 9 S Ryd( 3S) 0.00034 1.59067 94 N 9 S Ryd( 4S) 0.00002 3.78948 95 N 9 px Val( 2p) 1.56666 -0.26397 96 N 9 px Ryd( 3p) 0.00138 1.19282 97 N 9 py Val( 2p) 1.52132 -0.24109 98 N 9 py Ryd( 3p) 0.00194 1.24252 99 N 9 pz Val( 2p) 1.62705 -0.22315 100 N 9 pz Ryd( 3p) 0.00005 0.82004 101 N 9 dxy Ryd( 3d) 0.00035 2.70217 102 N 9 dxz Ryd( 3d) 0.00005 1.97129 103 N 9 dyz Ryd( 3d) 0.00006 1.95596 104 N 9 dx2y2 Ryd( 3d) 0.00018 2.57089 105 N 9 dz2 Ryd( 3d) 0.00040 2.36133 106 H 10 S Val( 1S) 0.56570 0.16537 107 H 10 S Ryd( 2S) 0.00101 0.62889 108 H 10 px Ryd( 2p) 0.00053 3.09082 109 H 10 py Ryd( 2p) 0.00035 2.51272 110 H 10 pz Ryd( 2p) 0.00039 2.26813 111 H 11 S Val( 1S) 0.56570 0.16536 112 H 11 S Ryd( 2S) 0.00101 0.62890 113 H 11 px Ryd( 2p) 0.00041 2.68747 114 H 11 py Ryd( 2p) 0.00048 2.91606 115 H 11 pz Ryd( 2p) 0.00039 2.26813 116 H 12 S Val( 1S) 0.56571 0.16541 117 H 12 S Ryd( 2S) 0.00101 0.62887 118 H 12 px Ryd( 2p) 0.00039 2.62698 119 H 12 py Ryd( 2p) 0.00050 2.97663 120 H 12 pz Ryd( 2p) 0.00039 2.26817 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 0.74699 1.99917 2.23863 0.01521 4.25301 H 2 -0.07654 0.00000 1.07585 0.00069 1.07654 B 3 0.74696 1.99917 2.23866 0.01521 4.25304 H 4 -0.07654 0.00000 1.07585 0.00069 1.07654 B 5 0.74702 1.99917 2.23860 0.01521 4.25298 H 6 -0.07653 0.00000 1.07584 0.00069 1.07653 N 7 -1.10247 1.99943 6.09826 0.00478 8.10247 N 8 -1.10244 1.99943 6.09823 0.00478 8.10244 N 9 -1.10247 1.99943 6.09826 0.00478 8.10247 H 10 0.43201 0.00000 0.56570 0.00228 0.56799 H 11 0.43201 0.00000 0.56570 0.00228 0.56799 H 12 0.43201 0.00000 0.56571 0.00228 0.56799 ======================================================================= * Total * 0.00000 11.99579 29.93530 0.06890 42.00000 Natural Population -------------------------------------------------------- Core 11.99579 ( 99.9649% of 12) Valence 29.93530 ( 99.7843% of 30) Natural Minimal Basis 41.93110 ( 99.8359% of 42) Natural Rydberg Basis 0.06890 ( 0.1641% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- B 1 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) H 2 1S( 1.08) B 3 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) H 4 1S( 1.08) B 5 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) H 6 1S( 1.08) N 7 [core]2S( 1.38)2p( 4.72) N 8 [core]2S( 1.38)2p( 4.72) N 9 [core]2S( 1.38)2p( 4.72) H 10 1S( 0.57) H 11 1S( 0.57) H 12 1S( 0.57) 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 40.69825 1.30175 6 12 0 3 3 3 0.03 2(2) 1.90 40.69825 1.30175 6 12 0 3 3 3 0.03 3(1) 1.80 41.27968 0.72032 6 15 0 0 0 3 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99579 ( 99.965% of 12) Valence Lewis 29.28388 ( 97.613% of 30) ================== ============================ Total Lewis 41.27968 ( 98.285% of 42) ----------------------------------------------------- Valence non-Lewis 0.67707 ( 1.612% of 42) Rydberg non-Lewis 0.04326 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.72032 ( 1.715% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98670) BD ( 1) B 1 - H 2 ( 45.97%) 0.6780* B 1 s( 37.47%)p 1.67( 62.47%)d 0.00( 0.07%) -0.0006 0.6119 0.0129 -0.0016 -0.4353 0.0148 -0.6591 0.0225 0.0000 0.0000 0.0217 0.0000 0.0000 -0.0093 -0.0098 ( 54.03%) 0.7351* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0106 0.0160 0.0000 2. (1.98438) BD ( 1) B 1 - N 7 ( 23.53%) 0.4851* B 1 s( 31.26%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5588 0.0174 -0.0032 0.3489 0.0524 -0.7482 -0.0245 0.0000 0.0000 0.0325 0.0000 0.0000 0.0315 0.0206 ( 76.47%) 0.8745* N 7 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 -0.2948 0.0159 0.7261 -0.0011 0.0000 0.0000 0.0051 0.0000 0.0000 0.0050 0.0085 3. (1.98438) BD ( 1) B 1 - N 8 ( 23.53%) 0.4851* B 1 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5588 0.0174 -0.0032 -0.8252 -0.0431 0.0273 0.0386 0.0000 0.0000 -0.0002 0.0000 0.0000 -0.0452 0.0206 ( 76.47%) 0.8745* N 8 s( 38.54%)p 1.59( 61.45%)d 0.00( 0.01%) 0.0000 -0.6208 -0.0043 0.0001 0.7836 -0.0072 0.0138 0.0142 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0072 0.0085 4. (1.82089) BD ( 2) B 1 - N 8 ( 11.78%) 0.3433* B 1 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 0.0611 0.0059 0.0000 0.0000 ( 88.22%) 0.9392* N 8 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 1.0000 -0.0003 0.0000 -0.0025 0.0039 0.0000 0.0000 5. (1.98670) BD ( 1) B 3 - H 4 ( 45.97%) 0.6780* B 3 s( 37.46%)p 1.67( 62.47%)d 0.00( 0.07%) -0.0006 0.6119 0.0129 -0.0016 0.7885 -0.0269 -0.0474 0.0016 0.0000 0.0000 -0.0028 0.0000 0.0000 0.0234 -0.0098 ( 54.03%) 0.7351* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 -0.0191 0.0012 0.0000 6. (1.98438) BD ( 1) B 3 - N 8 ( 23.53%) 0.4851* B 3 s( 31.26%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5588 -0.0174 0.0032 -0.4735 0.0050 -0.6763 -0.0576 0.0000 0.0000 0.0435 0.0000 0.0000 -0.0124 -0.0206 ( 76.47%) 0.8745* N 8 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.4814 0.0070 0.6184 -0.0143 0.0000 0.0000 0.0069 0.0000 0.0000 -0.0019 -0.0085 7. (1.98438) BD ( 1) B 3 - N 9 ( 23.53%) 0.4851* B 3 s( 31.26%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5588 -0.0174 0.0032 -0.3890 0.0119 0.7282 0.0566 0.0000 0.0000 -0.0393 0.0000 0.0000 -0.0224 -0.0206 ( 76.47%) 0.8745* N 9 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.4037 0.0087 -0.6716 0.0133 0.0000 0.0000 -0.0063 0.0000 0.0000 -0.0035 -0.0085 8. (1.82091) BD ( 2) B 3 - N 9 ( 11.79%) 0.3433* B 3 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 -0.0357 0.0500 0.0000 0.0000 ( 88.21%) 0.9392* N 9 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 -0.0021 -0.0041 0.0000 0.0000 9. (1.98670) BD ( 1) B 5 - H 6 ( 45.97%) 0.6780* B 5 s( 37.47%)p 1.67( 62.47%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 -0.3531 0.0120 0.7066 -0.0241 0.0000 0.0000 -0.0189 0.0000 0.0000 -0.0142 -0.0098 ( 54.03%) 0.7351* H 6 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0086 -0.0172 0.0000 10. (1.98438) BD ( 1) B 5 - N 7 ( 23.53%) 0.4851* B 5 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5588 -0.0174 0.0032 -0.4362 -0.0550 -0.7010 -0.0180 0.0000 0.0000 0.0390 0.0000 0.0000 -0.0228 -0.0206 ( 76.47%) 0.8745* N 7 s( 38.54%)p 1.59( 61.45%)d 0.00( 0.01%) 0.0000 0.6208 0.0043 -0.0001 0.3798 -0.0159 0.6855 0.0008 0.0000 0.0000 0.0062 0.0000 0.0000 -0.0037 -0.0085 11. (1.82088) BD ( 2) B 5 - N 7 ( 11.78%) 0.3433* B 5 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 -0.0254 -0.0559 0.0000 0.0000 ( 88.22%) 0.9392* N 7 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0046 0.0002 0.0000 0.0000 12. (1.98438) BD ( 1) B 5 - N 9 ( 23.53%) 0.4851* B 5 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5588 0.0174 -0.0032 -0.8225 -0.0474 0.0719 -0.0332 0.0000 0.0000 0.0110 0.0000 0.0000 -0.0439 0.0206 ( 76.47%) 0.8745* N 9 s( 38.54%)p 1.59( 61.45%)d 0.00( 0.01%) 0.0000 -0.6208 -0.0043 0.0001 0.7763 -0.0089 -0.1078 -0.0132 0.0000 0.0000 0.0018 0.0000 0.0000 -0.0070 0.0085 13. (1.98495) BD ( 1) N 7 - H 10 ( 71.92%) 0.8481* N 7 s( 22.83%)p 3.38( 77.14%)d 0.00( 0.03%) 0.0002 -0.4777 0.0114 -0.0006 0.8766 0.0130 -0.0528 -0.0008 -0.0001 0.0000 0.0015 0.0000 0.0000 -0.0121 0.0119 ( 28.08%) 0.5299* H 10 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0295 0.0018 0.0000 14. (1.98495) BD ( 1) N 8 - H 12 ( 71.92%) 0.8481* N 8 s( 22.83%)p 3.38( 77.14%)d 0.00( 0.03%) 0.0002 -0.4777 0.0114 -0.0006 -0.3926 -0.0058 0.7856 0.0117 0.0001 0.0000 0.0097 0.0000 0.0000 0.0073 0.0119 ( 28.08%) 0.5299* H 12 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 0.0132 -0.0264 0.0000 15. (1.98494) BD ( 1) N 9 - H 11 ( 71.92%) 0.8481* N 9 s( 22.83%)p 3.38( 77.14%)d 0.00( 0.03%) -0.0002 0.4777 -0.0114 0.0006 0.4840 0.0072 0.7328 0.0109 0.0000 0.0000 0.0112 0.0000 0.0000 -0.0048 -0.0119 ( 28.08%) 0.5299* H 11 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 -0.0163 -0.0246 0.0000 16. (1.99917) CR ( 1) B 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 -0.0001 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99917) CR ( 1) B 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99917) CR ( 1) B 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 -0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99943) CR ( 1) N 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99943) CR ( 1) N 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99943) CR ( 1) N 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00332) RY*( 1) B 1 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0133 0.0300 0.0222 0.4927 0.0337 0.7461 0.0000 0.0000 0.4067 0.0000 0.0000 -0.1736 -0.0480 23. (0.00273) RY*( 2) B 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0001 -0.0001 -0.0683 0.8315 0.0451 -0.5492 0.0000 0.0000 0.0053 0.0000 0.0000 0.0123 0.0000 24. (0.00202) RY*( 3) B 1 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0476 0.0158 -0.0001 0.8385 -0.5427 0.0000 0.0000 25. (0.00072) RY*( 4) B 1 s( 86.72%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0144 0.9311 0.0054 0.0164 -0.0945 0.0248 -0.1429 0.0000 0.0000 0.2933 0.0001 0.0000 -0.1251 0.0305 26. (0.00042) RY*( 5) B 1 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 -0.0001 -0.0001 -0.0481 -0.0151 0.0318 0.0101 0.0000 0.0001 0.3918 0.0000 0.0000 0.9181 -0.0001 27. (0.00021) RY*( 6) B 1 s( 86.71%)p 0.02( 1.84%)d 0.13( 11.45%) 0.0000 -0.0031 0.1352 0.9213 -0.0043 0.0747 -0.0064 0.1129 0.0000 0.0000 -0.3109 0.0000 0.0000 0.1328 0.0137 28. (0.00012) RY*( 7) B 1 s( 0.00%)p 1.00( 63.18%)d 0.58( 36.82%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.7949 0.0000 0.3192 0.5161 -0.0001 0.0000 29. (0.00000) RY*( 8) B 1 s( 0.00%)p 1.00( 36.95%)d 1.71( 63.05%) 30. (0.00000) RY*( 9) B 1 s( 26.30%)p 0.57( 14.99%)d 2.23( 58.71%) 31. (0.00001) RY*(10) B 1 s( 0.19%)p 1.20( 0.22%)d99.99( 99.59%) 32. (0.00025) RY*( 1) H 2 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 -0.0192 -0.0290 0.0000 33. (0.00001) RY*( 2) H 2 s( 0.05%)p99.99( 99.95%) 34. (0.00001) RY*( 3) H 2 s( 0.11%)p99.99( 99.89%) 35. (0.00001) RY*( 4) H 2 s( 0.00%)p 1.00(100.00%) 36. (0.00332) RY*( 1) B 3 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0134 0.0300 -0.0403 -0.8925 0.0024 0.0537 0.0000 0.0000 -0.0531 0.0000 0.0000 0.4390 -0.0480 37. (0.00273) RY*( 2) B 3 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 -0.0049 0.0599 -0.0817 0.9948 0.0000 0.0000 -0.0133 0.0000 -0.0002 -0.0016 0.0000 38. (0.00202) RY*( 3) B 3 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 -0.0476 0.0164 0.0000 0.0507 0.9974 0.0000 0.0000 39. (0.00072) RY*( 4) B 3 s( 86.72%)p 0.03( 3.03%)d 0.12( 10.26%) 0.0000 0.0145 0.9311 0.0053 -0.0297 0.1711 0.0018 -0.0102 0.0000 0.0000 -0.0381 0.0000 0.0000 0.3165 0.0305 40. (0.00042) RY*( 5) B 3 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0001 0.0001 -0.0035 -0.0011 -0.0575 -0.0181 0.0000 -0.0001 -0.9910 0.0000 0.0000 -0.1197 0.0001 41. (0.00021) RY*( 6) B 3 s( 86.72%)p 0.02( 1.84%)d 0.13( 11.44%) 0.0000 -0.0031 0.1352 0.9214 0.0077 -0.1351 -0.0005 0.0081 0.0000 0.0003 0.0406 -0.0001 0.0000 -0.3356 0.0137 42. (0.00012) RY*( 7) B 3 s( 0.00%)p 1.00( 63.18%)d 0.58( 36.82%) 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0025 -0.7948 0.0001 0.6066 -0.0179 -0.0001 0.0000 43. (0.00000) RY*( 8) B 3 s( 26.30%)p 0.57( 14.95%)d 2.23( 58.74%) 44. (0.00000) RY*( 9) B 3 s( 0.00%)p 1.00( 36.95%)d 1.71( 63.05%) 45. (0.00001) RY*(10) B 3 s( 0.18%)p 1.48( 0.26%)d99.99( 99.56%) 46. (0.00025) RY*( 1) H 4 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0348 -0.0021 0.0000 47. (0.00001) RY*( 2) H 4 s( 0.16%)p99.99( 99.84%) 48. (0.00001) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 49. (0.00001) RY*( 4) H 4 s( 0.00%)p 1.00(100.00%) 50. (0.00332) RY*( 1) B 5 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0133 0.0299 0.0180 0.3998 -0.0361 -0.7997 0.0000 0.0000 -0.3537 0.0000 0.0000 -0.2654 -0.0480 51. (0.00273) RY*( 2) B 5 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 -0.0732 0.8914 -0.0366 0.4456 0.0000 0.0000 -0.0080 0.0002 0.0001 0.0108 0.0000 52. (0.00202) RY*( 3) B 5 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0476 -0.0161 0.0000 0.8892 0.4548 0.0000 0.0000 53. (0.00072) RY*( 4) B 5 s( 86.72%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0144 0.9311 0.0054 0.0133 -0.0766 -0.0266 0.1532 0.0000 0.0000 -0.2550 0.0000 0.0000 -0.1913 0.0305 54. (0.00042) RY*( 5) B 5 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 -0.0001 0.0000 -0.0516 -0.0163 -0.0258 -0.0081 0.0000 0.0001 -0.5992 0.0000 0.0000 0.7983 0.0000 55. (0.00021) RY*( 6) B 5 s( 86.71%)p 0.02( 1.84%)d 0.13( 11.45%) 0.0000 -0.0031 0.1352 0.9213 -0.0034 0.0605 0.0069 -0.1211 0.0000 -0.0003 0.2704 0.0000 0.0001 0.2030 0.0137 56. (0.00012) RY*( 7) B 5 s( 0.00%)p 1.00( 63.18%)d 0.58( 36.82%) 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0025 0.7949 0.0001 0.2876 -0.5343 0.0000 0.0000 57. (0.00000) RY*( 8) B 5 s( 0.00%)p 1.00( 36.94%)d 1.71( 63.06%) 58. (0.00000) RY*( 9) B 5 s( 26.30%)p 0.57( 14.99%)d 2.23( 58.71%) 59. (0.00001) RY*(10) B 5 s( 0.19%)p 1.22( 0.23%)d99.99( 99.59%) 60. (0.00025) RY*( 1) H 6 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 -0.0155 0.0311 0.0000 61. (0.00001) RY*( 2) H 6 s( 0.03%)p99.99( 99.97%) 62. (0.00001) RY*( 3) H 6 s( 0.13%)p99.99( 99.87%) 63. (0.00001) RY*( 4) H 6 s( 0.00%)p 1.00(100.00%) 64. (0.00156) RY*( 1) N 7 s( 0.71%)p99.99( 92.49%)d 9.53( 6.80%) 0.0000 -0.0249 0.0786 -0.0182 -0.0039 -0.9600 0.0002 0.0579 0.0000 -0.0001 0.0313 0.0000 0.0000 -0.2588 -0.0002 65. (0.00095) RY*( 2) N 7 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0002 0.0000 0.0001 0.0599 0.0009 0.9934 0.0000 0.0000 -0.0971 0.0000 0.0000 -0.0117 0.0000 66. (0.00010) RY*( 3) N 7 s( 81.16%)p 0.00( 0.12%)d 0.23( 18.72%) 0.0000 -0.0044 0.8799 0.1931 -0.0051 -0.0343 0.0003 0.0019 0.0000 0.0000 -0.0453 0.0000 0.0000 0.3766 -0.2082 67. (0.00009) RY*( 4) N 7 s( 0.00%)p 1.00( 58.09%)d 0.72( 41.91%) 68. (0.00004) RY*( 5) N 7 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 69. (0.00003) RY*( 6) N 7 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 70. (0.00002) RY*( 7) N 7 s( 99.66%)p 0.00( 0.11%)d 0.00( 0.22%) 71. (0.00000) RY*( 8) N 7 s( 0.00%)p 1.00( 41.91%)d 1.39( 58.09%) 72. (0.00001) RY*( 9) N 7 s( 13.24%)p 0.54( 7.21%)d 6.01( 79.55%) 73. (0.00001) RY*(10) N 7 s( 5.30%)p 0.01( 0.04%)d17.86( 94.66%) 74. (0.00156) RY*( 1) N 8 s( 0.71%)p99.99( 92.49%)d 9.55( 6.79%) 0.0000 -0.0249 0.0785 -0.0182 0.0017 0.4299 -0.0035 -0.8603 0.0000 0.0001 0.2085 0.0000 0.0000 0.1565 -0.0002 75. (0.00095) RY*( 2) N 8 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 -0.0001 0.0000 0.0008 0.8902 0.0004 0.4449 0.0000 0.0000 -0.0587 0.0000 0.0000 0.0783 0.0000 76. (0.00010) RY*( 3) N 8 s( 81.18%)p 0.00( 0.12%)d 0.23( 18.70%) 0.0000 -0.0044 0.8800 0.1932 0.0023 0.0154 -0.0045 -0.0307 0.0000 0.0000 -0.3033 0.0000 0.0000 -0.2274 -0.2082 77. (0.00009) RY*( 4) N 8 s( 0.00%)p 1.00( 58.10%)d 0.72( 41.90%) 78. (0.00004) RY*( 5) N 8 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 79. (0.00003) RY*( 6) N 8 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 80. (0.00002) RY*( 7) N 8 s( 99.67%)p 0.00( 0.11%)d 0.00( 0.22%) 81. (0.00000) RY*( 8) N 8 s( 0.00%)p 1.00( 41.90%)d 1.39( 58.10%) 82. (0.00001) RY*( 9) N 8 s( 13.26%)p 0.54( 7.21%)d 6.00( 79.53%) 83. (0.00001) RY*(10) N 8 s( 5.26%)p 0.01( 0.03%)d18.02( 94.71%) 84. (0.00156) RY*( 1) N 9 s( 0.71%)p99.99( 92.49%)d 9.54( 6.80%) 0.0000 -0.0249 0.0785 -0.0182 0.0022 0.5301 0.0033 0.8024 0.0000 0.0000 -0.2398 0.0000 0.0000 0.1023 -0.0002 85. (0.00095) RY*( 2) N 9 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0002 0.0000 -0.0008 -0.8304 0.0005 0.5486 0.0000 0.0000 -0.0384 0.0000 0.0000 -0.0899 0.0000 86. (0.00010) RY*( 3) N 9 s( 81.16%)p 0.00( 0.12%)d 0.23( 18.72%) 0.0000 -0.0044 0.8799 0.1931 0.0028 0.0191 0.0042 0.0286 0.0000 0.0000 0.3488 0.0000 0.0000 -0.1489 -0.2082 87. (0.00009) RY*( 4) N 9 s( 0.00%)p 1.00( 58.09%)d 0.72( 41.91%) 88. (0.00004) RY*( 5) N 9 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 89. (0.00003) RY*( 6) N 9 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 90. (0.00002) RY*( 7) N 9 s( 99.68%)p 0.00( 0.10%)d 0.00( 0.22%) 91. (0.00000) RY*( 8) N 9 s( 0.00%)p 1.00( 41.91%)d 1.39( 58.09%) 92. (0.00001) RY*( 9) N 9 s( 13.29%)p 0.54( 7.22%)d 5.98( 79.49%) 93. (0.00001) RY*(10) N 9 s( 5.24%)p 0.01( 0.03%)d18.09( 94.73%) 94. (0.00102) RY*( 1) H 10 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 -0.1194 0.0072 0.0000 95. (0.00039) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 1.0000 96. (0.00035) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0601 0.9982 0.0000 97. (0.00001) RY*( 4) H 10 s( 1.52%)p64.92( 98.48%) 98. (0.00102) RY*( 1) H 11 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.0660 0.0997 0.0000 99. (0.00039) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 1.0000 100. (0.00035) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0001 0.8344 -0.5511 -0.0001 101. (0.00001) RY*( 4) H 11 s( 1.52%)p64.92( 98.48%) 102. (0.00102) RY*( 1) H 12 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.0536 -0.1069 0.0000 103. (0.00039) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 -0.0001 1.0000 104. (0.00035) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 0.0000 0.0001 -0.8945 -0.4470 0.0000 105. (0.00001) RY*( 4) H 12 s( 1.52%)p64.90( 98.48%) 106. (0.00614) BD*( 1) B 1 - H 2 ( 54.03%) 0.7351* B 1 s( 37.47%)p 1.67( 62.47%)d 0.00( 0.07%) -0.0006 0.6119 0.0129 -0.0016 -0.4353 0.0148 -0.6591 0.0225 0.0000 0.0000 0.0217 0.0000 0.0000 -0.0093 -0.0098 ( 45.97%) -0.6780* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0106 0.0160 0.0000 107. (0.01539) BD*( 1) B 1 - N 7 ( 76.47%) 0.8745* B 1 s( 31.26%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5588 0.0174 -0.0032 0.3489 0.0524 -0.7482 -0.0245 0.0000 0.0000 0.0325 0.0000 0.0000 0.0315 0.0206 ( 23.53%) -0.4851* N 7 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 -0.2948 0.0159 0.7261 -0.0011 0.0000 0.0000 0.0051 0.0000 0.0000 0.0050 0.0085 108. (0.01539) BD*( 1) B 1 - N 8 ( 76.47%) 0.8745* B 1 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5588 0.0174 -0.0032 -0.8252 -0.0431 0.0273 0.0386 0.0000 0.0000 -0.0002 0.0000 0.0000 -0.0452 0.0206 ( 23.53%) -0.4851* N 8 s( 38.54%)p 1.59( 61.45%)d 0.00( 0.01%) 0.0000 -0.6208 -0.0043 0.0001 0.7836 -0.0072 0.0138 0.0142 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0072 0.0085 109. (0.17644) BD*( 2) B 1 - N 8 ( 88.22%) 0.9392* B 1 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 0.0611 0.0059 0.0000 0.0000 ( 11.78%) -0.3433* N 8 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 1.0000 -0.0003 0.0000 -0.0025 0.0039 0.0000 0.0000 110. (0.00615) BD*( 1) B 3 - H 4 ( 54.03%) 0.7351* B 3 s( 37.46%)p 1.67( 62.47%)d 0.00( 0.07%) -0.0006 0.6119 0.0129 -0.0016 0.7885 -0.0269 -0.0474 0.0016 0.0000 0.0000 -0.0028 0.0000 0.0000 0.0234 -0.0098 ( 45.97%) -0.6780* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 -0.0191 0.0012 0.0000 111. (0.01539) BD*( 1) B 3 - N 8 ( 76.47%) 0.8745* B 3 s( 31.26%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5588 -0.0174 0.0032 -0.4735 0.0050 -0.6763 -0.0576 0.0000 0.0000 0.0435 0.0000 0.0000 -0.0124 -0.0206 ( 23.53%) -0.4851* N 8 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.4814 0.0070 0.6184 -0.0143 0.0000 0.0000 0.0069 0.0000 0.0000 -0.0019 -0.0085 112. (0.01539) BD*( 1) B 3 - N 9 ( 76.47%) 0.8745* B 3 s( 31.26%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5588 -0.0174 0.0032 -0.3890 0.0119 0.7282 0.0566 0.0000 0.0000 -0.0393 0.0000 0.0000 -0.0224 -0.0206 ( 23.53%) -0.4851* N 9 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.4037 0.0087 -0.6716 0.0133 0.0000 0.0000 -0.0063 0.0000 0.0000 -0.0035 -0.0085 113. (0.17643) BD*( 2) B 3 - N 9 ( 88.21%) 0.9392* B 3 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 -0.0357 0.0500 0.0000 0.0000 ( 11.79%) -0.3433* N 9 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 -0.0021 -0.0041 0.0000 0.0000 114. (0.00614) BD*( 1) B 5 - H 6 ( 54.03%) 0.7351* B 5 s( 37.47%)p 1.67( 62.47%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 -0.3531 0.0120 0.7066 -0.0241 0.0000 0.0000 -0.0189 0.0000 0.0000 -0.0142 -0.0098 ( 45.97%) -0.6780* H 6 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0086 -0.0172 0.0000 115. (0.01539) BD*( 1) B 5 - N 7 ( 76.47%) 0.8745* B 5 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5588 -0.0174 0.0032 -0.4362 -0.0550 -0.7010 -0.0180 0.0000 0.0000 0.0390 0.0000 0.0000 -0.0228 -0.0206 ( 23.53%) -0.4851* N 7 s( 38.54%)p 1.59( 61.45%)d 0.00( 0.01%) 0.0000 0.6208 0.0043 -0.0001 0.3798 -0.0159 0.6855 0.0008 0.0000 0.0000 0.0062 0.0000 0.0000 -0.0037 -0.0085 116. (0.17642) BD*( 2) B 5 - N 7 ( 88.22%) 0.9392* B 5 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 -0.0254 -0.0559 0.0000 0.0000 ( 11.78%) -0.3433* N 7 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0046 0.0002 0.0000 0.0000 117. (0.01539) BD*( 1) B 5 - N 9 ( 76.47%) 0.8745* B 5 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5588 0.0174 -0.0032 -0.8225 -0.0474 0.0719 -0.0332 0.0000 0.0000 0.0110 0.0000 0.0000 -0.0439 0.0206 ( 23.53%) -0.4851* N 9 s( 38.54%)p 1.59( 61.45%)d 0.00( 0.01%) 0.0000 -0.6208 -0.0043 0.0001 0.7763 -0.0089 -0.1078 -0.0132 0.0000 0.0000 0.0018 0.0000 0.0000 -0.0070 0.0085 118. (0.01233) BD*( 1) N 7 - H 10 ( 28.08%) 0.5299* N 7 s( 22.83%)p 3.38( 77.14%)d 0.00( 0.03%) -0.0002 0.4777 -0.0114 0.0006 -0.8766 -0.0130 0.0528 0.0008 0.0001 0.0000 -0.0015 0.0000 0.0000 0.0121 -0.0119 ( 71.92%) -0.8481* H 10 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 0.0295 -0.0018 0.0000 119. (0.01233) BD*( 1) N 8 - H 12 ( 28.08%) 0.5299* N 8 s( 22.83%)p 3.38( 77.14%)d 0.00( 0.03%) -0.0002 0.4777 -0.0114 0.0006 0.3926 0.0058 -0.7856 -0.0117 -0.0001 0.0000 -0.0097 0.0000 0.0000 -0.0073 -0.0119 ( 71.92%) -0.8481* H 12 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 -0.0132 0.0264 0.0000 120. (0.01233) BD*( 1) N 9 - H 11 ( 28.08%) 0.5299* N 9 s( 22.83%)p 3.38( 77.14%)d 0.00( 0.03%) 0.0002 -0.4777 0.0114 -0.0006 -0.4840 -0.0072 -0.7328 -0.0109 0.0000 0.0000 -0.0112 0.0000 0.0000 0.0048 0.0119 ( 71.92%) -0.8481* H 11 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 0.0163 0.0246 0.0000 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 ======================================================================================== 2. BD ( 1) B 1 - N 7 90.0 115.1 90.0 117.4 2.3 90.0 291.0 4.1 3. BD ( 1) B 1 - N 8 90.0 358.0 90.0 355.7 2.3 90.0 182.1 4.1 4. BD ( 2) B 1 - N 8 90.0 358.0 0.0 0.0 90.0 0.0 0.0 90.0 6. BD ( 1) B 3 - N 8 90.0 235.1 90.0 237.5 2.3 90.0 51.0 4.1 7. BD ( 1) B 3 - N 9 90.0 118.0 90.0 115.7 2.3 90.0 302.1 4.1 8. BD ( 2) B 3 - N 9 90.0 118.0 0.0 0.0 90.0 0.0 0.0 90.0 10. BD ( 1) B 5 - N 7 90.0 238.0 90.0 235.7 2.3 90.0 62.1 4.1 11. BD ( 2) B 5 - N 7 90.0 238.0 0.0 0.0 90.0 0.0 0.0 90.0 12. BD ( 1) B 5 - N 9 90.0 355.1 90.0 357.4 2.3 90.0 171.0 4.1 109. BD*( 2) B 1 - N 8 90.0 358.0 0.0 0.0 90.0 0.0 0.0 90.0 113. BD*( 2) B 3 - N 9 90.0 118.0 0.0 0.0 90.0 0.0 0.0 90.0 116. BD*( 2) B 5 - N 7 90.0 238.0 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) B 1 - H 2 / 64. RY*( 1) N 7 0.70 1.88 0.032 1. BD ( 1) B 1 - H 2 / 74. RY*( 1) N 8 0.70 1.88 0.032 1. BD ( 1) B 1 - H 2 /111. BD*( 1) B 3 - N 8 3.38 0.91 0.050 1. BD ( 1) B 1 - H 2 /115. BD*( 1) B 5 - N 7 3.38 0.91 0.050 2. BD ( 1) B 1 - N 7 / 51. RY*( 2) B 5 1.29 1.11 0.034 2. BD ( 1) B 1 - N 7 /114. BD*( 1) B 5 - H 6 1.52 1.20 0.038 2. BD ( 1) B 1 - N 7 /115. BD*( 1) B 5 - N 7 5.00 1.19 0.069 2. BD ( 1) B 1 - N 7 /117. BD*( 1) B 5 - N 9 0.63 1.19 0.025 2. BD ( 1) B 1 - N 7 /118. BD*( 1) N 7 - H 10 1.65 1.18 0.039 2. BD ( 1) B 1 - N 7 /119. BD*( 1) N 8 - H 12 1.89 1.18 0.042 3. BD ( 1) B 1 - N 8 / 37. RY*( 2) B 3 1.29 1.11 0.034 3. BD ( 1) B 1 - N 8 /110. BD*( 1) B 3 - H 4 1.52 1.20 0.038 3. BD ( 1) B 1 - N 8 /111. BD*( 1) B 3 - N 8 5.00 1.19 0.069 3. BD ( 1) B 1 - N 8 /112. BD*( 1) B 3 - N 9 0.63 1.19 0.025 3. BD ( 1) B 1 - N 8 /118. BD*( 1) N 7 - H 10 1.89 1.18 0.042 3. BD ( 1) B 1 - N 8 /119. BD*( 1) N 8 - H 12 1.64 1.18 0.039 4. BD ( 2) B 1 - N 8 / 38. RY*( 3) B 3 0.95 1.85 0.039 4. BD ( 2) B 1 - N 8 / 42. RY*( 7) B 3 1.17 1.08 0.033 4. BD ( 2) B 1 - N 8 /103. RY*( 2) H 12 0.74 2.54 0.040 4. BD ( 2) B 1 - N 8 /109. BD*( 2) B 1 - N 8 0.72 0.33 0.014 4. BD ( 2) B 1 - N 8 /113. BD*( 2) B 3 - N 9 37.57 0.33 0.100 5. BD ( 1) B 3 - H 4 / 74. RY*( 1) N 8 0.70 1.88 0.032 5. BD ( 1) B 3 - H 4 / 84. RY*( 1) N 9 0.70 1.88 0.032 5. BD ( 1) B 3 - H 4 /108. BD*( 1) B 1 - N 8 3.38 0.91 0.050 5. BD ( 1) B 3 - H 4 /117. BD*( 1) B 5 - N 9 3.38 0.91 0.050 6. BD ( 1) B 3 - N 8 / 23. RY*( 2) B 1 1.29 1.11 0.034 6. BD ( 1) B 3 - N 8 /106. BD*( 1) B 1 - H 2 1.52 1.20 0.038 6. BD ( 1) B 3 - N 8 /107. BD*( 1) B 1 - N 7 0.63 1.19 0.025 6. BD ( 1) B 3 - N 8 /108. BD*( 1) B 1 - N 8 5.00 1.19 0.069 6. BD ( 1) B 3 - N 8 /119. BD*( 1) N 8 - H 12 1.65 1.18 0.039 6. BD ( 1) B 3 - N 8 /120. BD*( 1) N 9 - H 11 1.89 1.18 0.042 7. BD ( 1) B 3 - N 9 / 51. RY*( 2) B 5 1.29 1.11 0.034 7. BD ( 1) B 3 - N 9 /114. BD*( 1) B 5 - H 6 1.52 1.20 0.038 7. BD ( 1) B 3 - N 9 /115. BD*( 1) B 5 - N 7 0.63 1.19 0.025 7. BD ( 1) B 3 - N 9 /117. BD*( 1) B 5 - N 9 5.00 1.19 0.069 7. BD ( 1) B 3 - N 9 /119. BD*( 1) N 8 - H 12 1.89 1.18 0.042 7. BD ( 1) B 3 - N 9 /120. BD*( 1) N 9 - H 11 1.65 1.18 0.039 8. BD ( 2) B 3 - N 9 / 52. RY*( 3) B 5 0.95 1.85 0.039 8. BD ( 2) B 3 - N 9 / 56. RY*( 7) B 5 1.17 1.08 0.033 8. BD ( 2) B 3 - N 9 / 99. RY*( 2) H 11 0.74 2.54 0.040 8. BD ( 2) B 3 - N 9 /113. BD*( 2) B 3 - N 9 0.72 0.33 0.014 8. BD ( 2) B 3 - N 9 /116. BD*( 2) B 5 - N 7 37.57 0.33 0.100 9. BD ( 1) B 5 - H 6 / 64. RY*( 1) N 7 0.70 1.88 0.032 9. BD ( 1) B 5 - H 6 / 84. RY*( 1) N 9 0.70 1.88 0.032 9. BD ( 1) B 5 - H 6 /107. BD*( 1) B 1 - N 7 3.38 0.91 0.050 9. BD ( 1) B 5 - H 6 /112. BD*( 1) B 3 - N 9 3.38 0.91 0.050 10. BD ( 1) B 5 - N 7 / 23. RY*( 2) B 1 1.29 1.11 0.034 10. BD ( 1) B 5 - N 7 /106. BD*( 1) B 1 - H 2 1.52 1.20 0.038 10. BD ( 1) B 5 - N 7 /107. BD*( 1) B 1 - N 7 5.00 1.19 0.069 10. BD ( 1) B 5 - N 7 /108. BD*( 1) B 1 - N 8 0.63 1.19 0.025 10. BD ( 1) B 5 - N 7 /118. BD*( 1) N 7 - H 10 1.65 1.18 0.039 10. BD ( 1) B 5 - N 7 /120. BD*( 1) N 9 - H 11 1.89 1.18 0.042 11. BD ( 2) B 5 - N 7 / 24. RY*( 3) B 1 0.95 1.85 0.039 11. BD ( 2) B 5 - N 7 / 28. RY*( 7) B 1 1.17 1.08 0.033 11. BD ( 2) B 5 - N 7 / 95. RY*( 2) H 10 0.74 2.54 0.040 11. BD ( 2) B 5 - N 7 /109. BD*( 2) B 1 - N 8 37.58 0.33 0.100 11. BD ( 2) B 5 - N 7 /116. BD*( 2) B 5 - N 7 0.72 0.33 0.014 12. BD ( 1) B 5 - N 9 / 37. RY*( 2) B 3 1.29 1.11 0.034 12. BD ( 1) B 5 - N 9 /110. BD*( 1) B 3 - H 4 1.52 1.20 0.038 12. BD ( 1) B 5 - N 9 /111. BD*( 1) B 3 - N 8 0.63 1.19 0.025 12. BD ( 1) B 5 - N 9 /112. BD*( 1) B 3 - N 9 5.00 1.19 0.069 12. BD ( 1) B 5 - N 9 /118. BD*( 1) N 7 - H 10 1.89 1.18 0.042 12. BD ( 1) B 5 - N 9 /120. BD*( 1) N 9 - H 11 1.64 1.18 0.039 13. BD ( 1) N 7 - H 10 / 22. RY*( 1) B 1 0.90 1.53 0.033 13. BD ( 1) N 7 - H 10 / 50. RY*( 1) B 5 0.90 1.53 0.033 13. BD ( 1) N 7 - H 10 /107. BD*( 1) B 1 - N 7 1.12 1.12 0.032 13. BD ( 1) N 7 - H 10 /108. BD*( 1) B 1 - N 8 1.83 1.12 0.040 13. BD ( 1) N 7 - H 10 /115. BD*( 1) B 5 - N 7 1.12 1.12 0.032 13. BD ( 1) N 7 - H 10 /117. BD*( 1) B 5 - N 9 1.83 1.12 0.040 14. BD ( 1) N 8 - H 12 / 22. RY*( 1) B 1 0.90 1.53 0.033 14. BD ( 1) N 8 - H 12 / 36. RY*( 1) B 3 0.90 1.53 0.033 14. BD ( 1) N 8 - H 12 /107. BD*( 1) B 1 - N 7 1.83 1.12 0.040 14. BD ( 1) N 8 - H 12 /108. BD*( 1) B 1 - N 8 1.12 1.12 0.032 14. BD ( 1) N 8 - H 12 /111. BD*( 1) B 3 - N 8 1.12 1.12 0.032 14. BD ( 1) N 8 - H 12 /112. BD*( 1) B 3 - N 9 1.83 1.12 0.040 15. BD ( 1) N 9 - H 11 / 36. RY*( 1) B 3 0.90 1.53 0.033 15. BD ( 1) N 9 - H 11 / 50. RY*( 1) B 5 0.90 1.53 0.033 15. BD ( 1) N 9 - H 11 /111. BD*( 1) B 3 - N 8 1.83 1.12 0.040 15. BD ( 1) N 9 - H 11 /112. BD*( 1) B 3 - N 9 1.12 1.12 0.032 15. BD ( 1) N 9 - H 11 /115. BD*( 1) B 5 - N 7 1.83 1.12 0.040 15. BD ( 1) N 9 - H 11 /117. BD*( 1) B 5 - N 9 1.12 1.12 0.032 16. CR ( 1) B 1 /111. BD*( 1) B 3 - N 8 2.03 7.16 0.108 16. CR ( 1) B 1 /115. BD*( 1) B 5 - N 7 2.03 7.16 0.108 16. CR ( 1) B 1 /118. BD*( 1) N 7 - H 10 0.95 7.14 0.074 16. CR ( 1) B 1 /119. BD*( 1) N 8 - H 12 0.94 7.14 0.074 17. CR ( 1) B 3 /108. BD*( 1) B 1 - N 8 2.03 7.16 0.108 17. CR ( 1) B 3 /117. BD*( 1) B 5 - N 9 2.03 7.16 0.108 17. CR ( 1) B 3 /119. BD*( 1) N 8 - H 12 0.95 7.14 0.074 17. CR ( 1) B 3 /120. BD*( 1) N 9 - H 11 0.95 7.14 0.074 18. CR ( 1) B 5 /107. BD*( 1) B 1 - N 7 2.03 7.16 0.108 18. CR ( 1) B 5 /112. BD*( 1) B 3 - N 9 2.03 7.16 0.108 18. CR ( 1) B 5 /118. BD*( 1) N 7 - H 10 0.94 7.14 0.074 18. CR ( 1) B 5 /120. BD*( 1) N 9 - H 11 0.94 7.14 0.074 19. CR ( 1) N 7 / 23. RY*( 2) B 1 1.82 14.56 0.145 19. CR ( 1) N 7 / 51. RY*( 2) B 5 1.82 14.56 0.145 19. CR ( 1) N 7 /107. BD*( 1) B 1 - N 7 0.75 14.64 0.094 19. CR ( 1) N 7 /115. BD*( 1) B 5 - N 7 0.75 14.64 0.094 20. CR ( 1) N 8 / 23. RY*( 2) B 1 1.82 14.56 0.145 20. CR ( 1) N 8 / 37. RY*( 2) B 3 1.82 14.56 0.145 20. CR ( 1) N 8 /108. BD*( 1) B 1 - N 8 0.75 14.64 0.094 20. CR ( 1) N 8 /111. BD*( 1) B 3 - N 8 0.75 14.64 0.094 21. CR ( 1) N 9 / 37. RY*( 2) B 3 1.82 14.56 0.145 21. CR ( 1) N 9 / 51. RY*( 2) B 5 1.82 14.56 0.145 21. CR ( 1) N 9 /112. BD*( 1) B 3 - N 9 0.75 14.64 0.094 21. CR ( 1) N 9 /117. BD*( 1) B 5 - N 9 0.75 14.64 0.094 109. BD*( 2) B 1 - N 8 / 24. RY*( 3) B 1 0.52 1.51 0.084 109. BD*( 2) B 1 - N 8 / 28. RY*( 7) B 1 1.60 0.75 0.104 113. BD*( 2) B 3 - N 9 / 38. RY*( 3) B 3 0.52 1.51 0.084 113. BD*( 2) B 3 - N 9 / 42. RY*( 7) B 3 1.60 0.75 0.104 116. BD*( 2) B 5 - N 7 / 52. RY*( 3) B 5 0.52 1.51 0.084 116. BD*( 2) B 5 - N 7 / 56. RY*( 7) B 5 1.60 0.75 0.104 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6B3N3) 1. BD ( 1) B 1 - H 2 1.98670 -0.40386 115(v),111(v),64(v),74(v) 2. BD ( 1) B 1 - N 7 1.98438 -0.68876 115(g),119(v),118(g),114(v) 51(v),117(v) 3. BD ( 1) B 1 - N 8 1.98438 -0.68864 111(g),118(v),119(g),110(v) 37(v),112(v) 4. BD ( 2) B 1 - N 8 1.82089 -0.27140 113(v),42(v),38(v),103(v) 109(g) 5. BD ( 1) B 3 - H 4 1.98670 -0.40383 117(v),108(v),74(v),84(v) 6. BD ( 1) B 3 - N 8 1.98438 -0.68872 108(g),120(v),119(g),106(v) 23(v),107(v) 7. BD ( 1) B 3 - N 9 1.98438 -0.68877 117(g),119(v),120(g),114(v) 51(v),115(v) 8. BD ( 2) B 3 - N 9 1.82091 -0.27142 116(v),56(v),52(v),99(v) 113(g) 9. BD ( 1) B 5 - H 6 1.98670 -0.40387 107(v),112(v),64(v),84(v) 10. BD ( 1) B 5 - N 7 1.98438 -0.68868 107(g),120(v),118(g),106(v) 23(v),108(v) 11. BD ( 2) B 5 - N 7 1.82088 -0.27141 109(v),28(v),24(v),95(v) 116(g) 12. BD ( 1) B 5 - N 9 1.98438 -0.68868 112(g),118(v),120(g),110(v) 37(v),111(v) 13. BD ( 1) N 7 - H 10 1.98495 -0.61490 108(v),117(v),107(g),115(g) 22(v),50(v) 14. BD ( 1) N 8 - H 12 1.98495 -0.61491 107(v),112(v),111(g),108(g) 36(v),22(v) 15. BD ( 1) N 9 - H 11 1.98494 -0.61490 111(v),115(v),112(g),117(g) 36(v),50(v) 16. CR ( 1) B 1 1.99917 -6.65252 115(v),111(v),118(v),119(v) 17. CR ( 1) B 3 1.99917 -6.65251 117(v),108(v),119(v),120(v) 18. CR ( 1) B 5 1.99917 -6.65257 112(v),107(v),118(v),120(v) 19. CR ( 1) N 7 1.99943 -14.13099 23(v),51(v),107(g),115(g) 20. CR ( 1) N 8 1.99943 -14.13099 37(v),23(v),111(g),108(g) 21. CR ( 1) N 9 1.99943 -14.13099 37(v),51(v),112(g),117(g) 22. RY*( 1) B 1 0.00332 0.91852 23. RY*( 2) B 1 0.00273 0.42622 24. RY*( 3) B 1 0.00202 1.57574 25. RY*( 4) B 1 0.00072 0.92307 26. RY*( 5) B 1 0.00042 2.00882 27. RY*( 6) B 1 0.00021 2.78005 28. RY*( 7) B 1 0.00012 0.81114 29. RY*( 8) B 1 0.00000 1.14332 30. RY*( 9) B 1 0.00000 2.16665 31. RY*( 10) B 1 0.00001 1.89116 32. RY*( 1) H 2 0.00025 0.73516 33. RY*( 2) H 2 0.00001 2.57052 34. RY*( 3) H 2 0.00001 2.79143 35. RY*( 4) H 2 0.00001 2.22588 36. RY*( 1) B 3 0.00332 0.91852 37. RY*( 2) B 3 0.00273 0.42621 38. RY*( 3) B 3 0.00202 1.57575 39. RY*( 4) B 3 0.00072 0.92320 40. RY*( 5) B 3 0.00042 2.00885 41. RY*( 6) B 3 0.00021 2.77990 42. RY*( 7) B 3 0.00012 0.81116 43. RY*( 8) B 3 0.00000 2.16898 44. RY*( 9) B 3 0.00000 1.14331 45. RY*( 10) B 3 0.00001 1.88880 46. RY*( 1) H 4 0.00025 0.73519 47. RY*( 2) H 4 0.00001 2.96047 48. RY*( 3) H 4 0.00001 2.40139 49. RY*( 4) H 4 0.00001 2.22587 50. RY*( 1) B 5 0.00332 0.91850 51. RY*( 2) B 5 0.00273 0.42622 52. RY*( 3) B 5 0.00202 1.57567 53. RY*( 4) B 5 0.00072 0.92298 54. RY*( 5) B 5 0.00042 2.00871 55. RY*( 6) B 5 0.00021 2.78015 56. RY*( 7) B 5 0.00012 0.81113 57. RY*( 8) B 5 0.00000 1.14330 58. RY*( 9) B 5 0.00000 2.16670 59. RY*( 10) B 5 0.00001 1.89095 60. RY*( 1) H 6 0.00025 0.73515 61. RY*( 2) H 6 0.00001 2.51194 62. RY*( 3) H 6 0.00001 2.84982 63. RY*( 4) H 6 0.00001 2.22582 64. RY*( 1) N 7 0.00156 1.47214 65. RY*( 2) N 7 0.00095 1.19024 66. RY*( 3) N 7 0.00010 2.12734 67. RY*( 4) N 7 0.00009 1.25287 68. RY*( 5) N 7 0.00004 1.98319 69. RY*( 6) N 7 0.00003 2.50498 70. RY*( 7) N 7 0.00002 3.43718 71. RY*( 8) N 7 0.00000 1.51111 72. RY*( 9) N 7 0.00001 2.49528 73. RY*( 10) N 7 0.00001 2.22115 74. RY*( 1) N 8 0.00156 1.47212 75. RY*( 2) N 8 0.00095 1.19024 76. RY*( 3) N 8 0.00010 2.12722 77. RY*( 4) N 8 0.00009 1.25276 78. RY*( 5) N 8 0.00004 1.98317 79. RY*( 6) N 8 0.00003 2.50499 80. RY*( 7) N 8 0.00002 3.43989 81. RY*( 8) N 8 0.00000 1.51126 82. RY*( 9) N 8 0.00001 2.49183 83. RY*( 10) N 8 0.00001 2.22209 84. RY*( 1) N 9 0.00156 1.47211 85. RY*( 2) N 9 0.00095 1.19025 86. RY*( 3) N 9 0.00010 2.12734 87. RY*( 4) N 9 0.00009 1.25283 88. RY*( 5) N 9 0.00004 1.98320 89. RY*( 6) N 9 0.00003 2.50499 90. RY*( 7) N 9 0.00002 3.44140 91. RY*( 8) N 9 0.00000 1.51116 92. RY*( 9) N 9 0.00001 2.48970 93. RY*( 10) N 9 0.00001 2.22256 94. RY*( 1) H 10 0.00102 0.69902 95. RY*( 2) H 10 0.00039 2.26813 96. RY*( 3) H 10 0.00035 2.51062 97. RY*( 4) H 10 0.00001 3.01253 98. RY*( 1) H 11 0.00102 0.69904 99. RY*( 2) H 11 0.00039 2.26813 100. RY*( 3) H 11 0.00035 2.51062 101. RY*( 4) H 11 0.00001 3.01251 102. RY*( 1) H 12 0.00102 0.69902 103. RY*( 2) H 12 0.00039 2.26817 104. RY*( 3) H 12 0.00035 2.51063 105. RY*( 4) H 12 0.00001 3.01257 106. BD*( 1) B 1 - H 2 0.00614 0.50942 107. BD*( 1) B 1 - N 7 0.01539 0.50519 108. BD*( 1) B 1 - N 8 0.01539 0.50506 109. BD*( 2) B 1 - N 8 0.17644 0.06318 116(v),113(v),28(g),24(g) 110. BD*( 1) B 3 - H 4 0.00615 0.50935 111. BD*( 1) B 3 - N 8 0.01539 0.50516 112. BD*( 1) B 3 - N 9 0.01539 0.50521 113. BD*( 2) B 3 - N 9 0.17643 0.06321 109(v),116(v),42(g),38(g) 114. BD*( 1) B 5 - H 6 0.00614 0.50930 115. BD*( 1) B 5 - N 7 0.01539 0.50504 116. BD*( 2) B 5 - N 7 0.17642 0.06316 109(v),113(v),56(g),52(g) 117. BD*( 1) B 5 - N 9 0.01539 0.50505 118. BD*( 1) N 7 - H 10 0.01233 0.49153 119. BD*( 1) N 8 - H 12 0.01233 0.49160 120. BD*( 1) N 9 - H 11 0.01233 0.49152 ------------------------------- Total Lewis 41.27968 ( 98.2849%) Valence non-Lewis 0.67707 ( 1.6121%) Rydberg non-Lewis 0.04326 ( 0.1030%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-273|SP|RB3LYP|6-31G(d,p)|B3H6N3|MH4412|09-M ar-2015|0||# b3lyp/6-31g(d,p) pop=nbo geom=connectivity integral=grid= ultrafine||borazine NBO||0,1|B,0,-0.815049,-1.200305,0.|H,0,-1.48638,- 2.189119,0.|B,0,1.447001,-0.105643,0.|H,0,2.639067,-0.192656,0.0001|B, 0,-0.632019,1.306031,0.|H,0,-1.152677,2.381921,-0.0001|N,0,-1.405868,0 .102626,0.|N,0,0.614065,-1.26885,0.|N,0,0.791861,1.166151,0.|H,0,-2.41 2849,0.176154,0.0001|H,0,1.35899,2.001494,0.|H,0,1.053777,-2.177706,-0 .0001||Version=EM64W-G09RevD.01|State=1-A|HF=-242.6846|RMSD=8.085e-009 |Dipole=-0.0003082,0.0001992,0.|Quadrupole=0.8855338,0.8869622,-1.7724 96,0.0001454,-0.0005763,0.0003913|PG=C01 [X(B3H6N3)]||@ A warm smile is the universal language of kindness. -- William Arthur Ward Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 09 13:37:21 2015.