Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3520. 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 04-Mar-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\mh4412\Desktop\inorganic comp\part 1\day 4\MH_NH3BH3_N BO.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; ---------------- nh3bh3 frequency ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. 0.73146 H 0. 0.95066 1.09679 H -0.8233 -0.47533 1.09679 B 0. 0. -0.93712 H -1.01384 0.58534 -1.24166 H 1.01384 0.58534 -1.24166 H 0.8233 -0.47533 1.09679 H 0. -1.17068 -1.24166 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.731455 2 1 0 0.000000 0.950660 1.096794 3 1 0 -0.823296 -0.475330 1.096794 4 5 0 0.000000 0.000000 -0.937118 5 1 0 -1.013839 0.585340 -1.241658 6 1 0 1.013839 0.585340 -1.241658 7 1 0 0.823296 -0.475330 1.096794 8 1 0 0.000000 -1.170680 -1.241658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.018443 0.000000 3 H 1.018444 1.646592 0.000000 4 B 1.668573 2.245117 2.245118 0.000000 5 H 2.294268 2.574818 2.574818 1.209643 0.000000 6 H 2.294268 2.574818 3.157284 1.209643 2.027678 7 H 1.018444 1.646592 1.646592 2.245118 3.157284 8 H 2.294268 3.157284 2.574818 1.209643 2.027677 6 7 8 6 H 0.000000 7 H 2.574818 0.000000 8 H 2.027677 2.574818 0.000000 Stoichiometry BH6N Framework group C3V[C3(BN),3SGV(H2)] Deg. of freedom 5 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.731455 2 1 0 0.000000 0.950660 1.096794 3 1 0 -0.823296 -0.475330 1.096794 4 5 0 0.000000 0.000000 -0.937118 5 1 0 -1.013839 0.585340 -1.241658 6 1 0 1.013839 0.585340 -1.241658 7 1 0 0.823296 -0.475330 1.096794 8 1 0 0.000000 -1.170680 -1.241658 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4976059 17.4942236 17.4942236 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4356925878 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 1.10D-02 NBF= 40 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 40 20 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=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=2594021. 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) = -83.2246889707 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0104 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.41333 -6.67457 -0.94737 -0.54784 -0.54784 Alpha occ. eigenvalues -- -0.50371 -0.34680 -0.26706 -0.26706 Alpha virt. eigenvalues -- 0.02818 0.10590 0.10590 0.18556 0.22072 Alpha virt. eigenvalues -- 0.22072 0.24963 0.45492 0.45492 0.47856 Alpha virt. eigenvalues -- 0.65291 0.65291 0.66866 0.78876 0.80146 Alpha virt. eigenvalues -- 0.80146 0.88746 0.95672 0.95672 0.99964 Alpha virt. eigenvalues -- 1.18501 1.18501 1.44146 1.54893 1.54893 Alpha virt. eigenvalues -- 1.66066 1.76103 1.76103 2.00525 2.08655 Alpha virt. eigenvalues -- 2.18121 2.18121 2.27052 2.27052 2.29433 Alpha virt. eigenvalues -- 2.44338 2.44338 2.44802 2.69207 2.69207 Alpha virt. eigenvalues -- 2.72454 2.90684 2.90684 3.04099 3.16395 Alpha virt. eigenvalues -- 3.21935 3.21935 3.40198 3.40198 3.63684 Alpha virt. eigenvalues -- 4.11346 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.476088 0.338528 0.338528 0.182710 -0.027544 -0.027544 2 H 0.338528 0.418922 -0.021356 -0.017515 -0.001436 -0.001436 3 H 0.338528 -0.021356 0.418922 -0.017515 -0.001436 0.003397 4 B 0.182710 -0.017515 -0.017515 3.581955 0.417398 0.417398 5 H -0.027544 -0.001436 -0.001436 0.417398 0.766612 -0.020048 6 H -0.027544 -0.001436 0.003397 0.417398 -0.020048 0.766612 7 H 0.338528 -0.021356 -0.021356 -0.017515 0.003397 -0.001436 8 H -0.027544 0.003397 -0.001436 0.417398 -0.020048 -0.020048 7 8 1 N 0.338528 -0.027544 2 H -0.021356 0.003397 3 H -0.021356 -0.001436 4 B -0.017515 0.417398 5 H 0.003397 -0.020048 6 H -0.001436 -0.020048 7 H 0.418922 -0.001436 8 H -0.001436 0.766612 Mulliken charges: 1 1 N -0.591749 2 H 0.302251 3 H 0.302251 4 B 0.035685 5 H -0.116896 6 H -0.116896 7 H 0.302251 8 H -0.116896 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.315004 4 B -0.315004 Electronic spatial extent (au): = 117.9541 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5627 Tot= 5.5627 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5729 YY= -15.5729 ZZ= -16.1063 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1778 YY= 0.1778 ZZ= -0.3556 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.5908 ZZZ= 18.3851 XYY= 0.0000 XXY= -1.5908 XXZ= 8.1059 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1059 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2799 YYYY= -34.2799 ZZZZ= -106.7296 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.7842 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4266 XXZZ= -23.5218 YYZZ= -23.5218 XXYZ= -0.7842 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.043569258775D+01 E-N=-2.729595640303D+02 KE= 8.236793695212D+01 Symmetry A' KE= 7.822506698784D+01 Symmetry A" KE= 4.142869964281D+00 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: nh3bh3 frequency Storage needed: 11124 in NPA, 14659 in NBO ( 268435056 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99973 -14.26080 2 N 1 S Val( 2S) 1.43843 -0.67171 3 N 1 S Ryd( 3S) 0.00104 1.39020 4 N 1 S Ryd( 4S) 0.00000 3.83678 5 N 1 px Val( 2p) 1.44424 -0.27985 6 N 1 px Ryd( 3p) 0.00047 0.76242 7 N 1 py Val( 2p) 1.44424 -0.27985 8 N 1 py Ryd( 3p) 0.00047 0.76242 9 N 1 pz Val( 2p) 1.62716 -0.30106 10 N 1 pz Ryd( 3p) 0.00338 0.79999 11 N 1 dxy Ryd( 3d) 0.00029 2.38774 12 N 1 dxz Ryd( 3d) 0.00111 2.16246 13 N 1 dyz Ryd( 3d) 0.00111 2.16246 14 N 1 dx2y2 Ryd( 3d) 0.00029 2.38774 15 N 1 dz2 Ryd( 3d) 0.00004 2.30061 16 H 2 S Val( 1S) 0.56156 0.09995 17 H 2 S Ryd( 2S) 0.00110 0.55191 18 H 2 px Ryd( 2p) 0.00022 2.29810 19 H 2 py Ryd( 2p) 0.00056 2.91506 20 H 2 pz Ryd( 2p) 0.00031 2.37506 21 H 3 S Val( 1S) 0.56156 0.09995 22 H 3 S Ryd( 2S) 0.00110 0.55191 23 H 3 px Ryd( 2p) 0.00048 2.76082 24 H 3 py Ryd( 2p) 0.00031 2.45234 25 H 3 pz Ryd( 2p) 0.00031 2.37506 26 B 4 S Cor( 1S) 1.99948 -6.58890 27 B 4 S Val( 2S) 0.85096 0.04300 28 B 4 S Ryd( 3S) 0.00019 0.80537 29 B 4 S Ryd( 4S) 0.00001 3.57276 30 B 4 px Val( 2p) 0.95399 0.11568 31 B 4 px Ryd( 3p) 0.00097 0.44945 32 B 4 py Val( 2p) 0.95399 0.11568 33 B 4 py Ryd( 3p) 0.00097 0.44945 34 B 4 pz Val( 2p) 0.40504 0.09573 35 B 4 pz Ryd( 3p) 0.00132 0.48332 36 B 4 dxy Ryd( 3d) 0.00093 1.98511 37 B 4 dxz Ryd( 3d) 0.00008 1.70329 38 B 4 dyz Ryd( 3d) 0.00008 1.70329 39 B 4 dx2y2 Ryd( 3d) 0.00093 1.98511 40 B 4 dz2 Ryd( 3d) 0.00143 1.93895 41 H 5 S Val( 1S) 1.05828 0.04403 42 H 5 S Ryd( 2S) 0.00014 0.80205 43 H 5 px Ryd( 2p) 0.00022 2.76124 44 H 5 py Ryd( 2p) 0.00008 2.47496 45 H 5 pz Ryd( 2p) 0.00008 2.33629 46 H 6 S Val( 1S) 1.05828 0.04403 47 H 6 S Ryd( 2S) 0.00014 0.80205 48 H 6 px Ryd( 2p) 0.00022 2.76124 49 H 6 py Ryd( 2p) 0.00008 2.47496 50 H 6 pz Ryd( 2p) 0.00008 2.33629 51 H 7 S Val( 1S) 0.56156 0.09995 52 H 7 S Ryd( 2S) 0.00110 0.55191 53 H 7 px Ryd( 2p) 0.00048 2.76082 54 H 7 py Ryd( 2p) 0.00031 2.45234 55 H 7 pz Ryd( 2p) 0.00031 2.37506 56 H 8 S Val( 1S) 1.05828 0.04403 57 H 8 S Ryd( 2S) 0.00014 0.80205 58 H 8 px Ryd( 2p) 0.00001 2.33183 59 H 8 py Ryd( 2p) 0.00029 2.90438 60 H 8 pz Ryd( 2p) 0.00008 2.33629 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.96201 1.99973 5.95408 0.00820 7.96201 H 2 0.43625 0.00000 0.56156 0.00219 0.56375 H 3 0.43625 0.00000 0.56156 0.00219 0.56375 B 4 -0.17036 1.99948 3.16397 0.00691 5.17036 H 5 -0.05880 0.00000 1.05828 0.00052 1.05880 H 6 -0.05880 0.00000 1.05828 0.00052 1.05880 H 7 0.43625 0.00000 0.56156 0.00219 0.56375 H 8 -0.05880 0.00000 1.05828 0.00052 1.05880 ======================================================================= * Total * 0.00000 3.99921 13.97757 0.02322 18.00000 Natural Population -------------------------------------------------------- Core 3.99921 ( 99.9802% of 4) Valence 13.97757 ( 99.8398% of 14) Natural Minimal Basis 17.97678 ( 99.8710% of 18) Natural Rydberg Basis 0.02322 ( 0.1290% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.44)2p( 4.52) H 2 1S( 0.56) H 3 1S( 0.56) B 4 [core]2S( 0.85)2p( 2.31) H 5 1S( 1.06) H 6 1S( 1.06) H 7 1S( 0.56) H 8 1S( 1.06) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 17.95506 0.04494 2 7 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99920 ( 99.980% of 4) Valence Lewis 13.95586 ( 99.685% of 14) ================== ============================ Total Lewis 17.95506 ( 99.750% of 18) ----------------------------------------------------- Valence non-Lewis 0.03574 ( 0.199% of 18) Rydberg non-Lewis 0.00920 ( 0.051% of 18) ================== ============================ Total non-Lewis 0.04494 ( 0.250% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99649) BD ( 1) N 1 - H 2 ( 72.14%) 0.8493* N 1 s( 21.54%)p 3.64( 78.40%)d 0.00( 0.05%) 0.0000 0.4641 -0.0081 -0.0001 0.0000 0.0000 0.8160 0.0146 0.3433 0.0045 0.0000 0.0000 0.0199 -0.0114 -0.0021 ( 27.86%) 0.5279* H 2 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0000 -0.0312 -0.0048 2. (1.99649) BD ( 1) N 1 - H 3 ( 72.14%) 0.8493* N 1 s( 21.54%)p 3.64( 78.40%)d 0.00( 0.05%) 0.0000 -0.4641 0.0081 0.0001 0.7067 0.0127 0.4080 0.0073 -0.3433 -0.0045 -0.0098 0.0172 0.0099 -0.0057 0.0021 ( 27.86%) 0.5279* H 3 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0270 -0.0156 0.0048 3. (1.99381) BD ( 1) N 1 - B 4 ( 81.89%) 0.9049* N 1 s( 35.31%)p 1.83( 64.69%)d 0.00( 0.00%) -0.0001 -0.5940 -0.0161 -0.0003 0.0000 0.0000 0.0000 0.0000 0.8031 -0.0435 0.0000 0.0000 0.0000 0.0000 0.0024 ( 18.11%) 0.4255* B 4 s( 15.47%)p 5.45( 84.27%)d 0.02( 0.26%) -0.0001 -0.3928 0.0205 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.9176 -0.0260 0.0000 0.0000 0.0000 0.0000 -0.0506 4. (1.99649) BD ( 1) N 1 - H 7 ( 72.14%) 0.8493* N 1 s( 21.54%)p 3.64( 78.40%)d 0.00( 0.05%) 0.0000 0.4641 -0.0081 -0.0001 0.7067 0.0127 -0.4080 -0.0073 0.3433 0.0045 -0.0098 0.0172 -0.0099 0.0057 -0.0021 ( 27.86%) 0.5279* H 7 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0270 0.0156 -0.0048 5. (1.99086) BD ( 1) B 4 - H 5 ( 46.87%) 0.6846* B 4 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5309 0.0027 0.0000 -0.7067 0.0060 0.4080 -0.0035 -0.2259 -0.0154 -0.0219 0.0035 -0.0020 0.0127 -0.0157 ( 53.13%) 0.7289* H 5 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0140 -0.0081 0.0080 6. (1.99086) BD ( 1) B 4 - H 6 ( 46.87%) 0.6846* B 4 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5309 0.0027 0.0000 0.7067 -0.0060 0.4080 -0.0035 -0.2259 -0.0154 0.0219 -0.0035 -0.0020 0.0127 -0.0157 ( 53.13%) 0.7289* H 6 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0140 -0.0081 0.0080 7. (1.99086) BD ( 1) B 4 - H 8 ( 46.87%) 0.6846* B 4 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5309 0.0027 0.0000 0.0000 0.0000 -0.8161 0.0069 -0.2259 -0.0154 0.0000 0.0000 0.0040 -0.0253 -0.0157 ( 53.13%) 0.7289* H 8 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0000 0.0162 0.0080 8. (1.99973) CR ( 1) N 1 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99947) CR ( 1) B 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (0.00048) RY*( 1) N 1 s( 59.81%)p 0.63( 37.83%)d 0.04( 2.36%) 0.0000 -0.0191 0.7725 -0.0314 0.0000 0.0000 0.0000 0.0000 0.0350 0.6141 0.0000 0.0000 0.0000 0.0000 -0.1537 11. (0.00032) RY*( 2) N 1 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0000 0.0000 -0.0258 -0.0560 0.0000 0.0000 0.0000 0.0000 -0.2203 0.9735 0.0000 0.0000 0.0000 12. (0.00032) RY*( 3) N 1 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0258 -0.0560 0.0000 0.0000 0.0000 0.0000 0.9735 -0.2203 0.0000 13. (0.00003) RY*( 4) N 1 s( 38.73%)p 1.58( 61.21%)d 0.00( 0.06%) 14. (0.00000) RY*( 5) N 1 s( 99.68%)p 0.00( 0.32%)d 0.00( 0.00%) 15. (0.00000) RY*( 6) N 1 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 16. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 17. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 99.68%)d 0.00( 0.32%) 18. (0.00000) RY*( 9) N 1 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 19. (0.00000) RY*(10) N 1 s( 1.85%)p 0.31( 0.58%)d52.63( 97.57%) 20. (0.00119) RY*( 1) H 2 s( 91.15%)p 0.10( 8.85%) 0.0016 0.9547 0.0000 -0.0415 0.2946 21. (0.00022) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 22. (0.00021) RY*( 3) H 2 s( 8.85%)p10.30( 91.15%) 0.0002 0.2975 0.0000 0.1385 -0.9446 23. (0.00001) RY*( 4) H 2 s( 0.10%)p99.99( 99.90%) 24. (0.00119) RY*( 1) H 3 s( 91.15%)p 0.10( 8.85%) 0.0016 0.9547 0.0359 0.0208 0.2946 25. (0.00022) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 0.8660 0.0000 26. (0.00021) RY*( 3) H 3 s( 8.85%)p10.30( 91.15%) 0.0002 0.2975 -0.1200 -0.0693 -0.9446 27. (0.00001) RY*( 4) H 3 s( 0.10%)p99.99( 99.90%) 28. (0.00100) RY*( 1) B 4 s( 0.00%)p 1.00( 92.46%)d 0.08( 7.54%) 0.0000 0.0000 0.0000 0.0000 0.0133 0.9615 0.0000 0.0000 0.0000 0.0000 -0.1268 0.2435 0.0000 0.0000 0.0000 29. (0.00100) RY*( 2) B 4 s( 0.00%)p 1.00( 92.46%)d 0.08( 7.54%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0133 0.9615 0.0000 0.0000 0.0000 0.0000 0.2435 -0.1268 0.0000 30. (0.00066) RY*( 3) B 4 s( 1.83%)p51.11( 93.55%)d 2.52( 4.62%) 0.0000 0.0148 -0.0554 0.1225 0.0000 0.0000 0.0000 0.0000 -0.0468 0.9661 0.0000 0.0000 0.0000 0.0000 0.2149 31. (0.00002) RY*( 4) B 4 s( 99.00%)p 0.00( 0.14%)d 0.01( 0.87%) 32. (0.00000) RY*( 5) B 4 s( 98.40%)p 0.02( 1.60%)d 0.00( 0.00%) 33. (0.00000) RY*( 6) B 4 s( 0.00%)p 1.00( 1.81%)d54.38( 98.19%) 34. (0.00000) RY*( 7) B 4 s( 0.00%)p 1.00( 5.83%)d16.15( 94.17%) 35. (0.00000) RY*( 8) B 4 s( 0.00%)p 1.00( 6.03%)d15.58( 93.97%) 36. (0.00000) RY*( 9) B 4 s( 0.00%)p 1.00( 1.61%)d61.24( 98.39%) 37. (0.00000) RY*(10) B 4 s( 0.75%)p 6.77( 5.07%)d99.99( 94.18%) 38. (0.00014) RY*( 1) H 5 s( 97.95%)p 0.02( 2.05%) -0.0007 0.9897 -0.0300 0.0173 0.1389 39. (0.00001) RY*( 2) H 5 s( 0.11%)p99.99( 99.89%) 40. (0.00001) RY*( 3) H 5 s( 0.04%)p99.99( 99.96%) 41. (0.00001) RY*( 4) H 5 s( 1.94%)p50.59( 98.06%) 42. (0.00014) RY*( 1) H 6 s( 97.95%)p 0.02( 2.05%) -0.0007 0.9897 0.0300 0.0173 0.1389 43. (0.00001) RY*( 2) H 6 s( 0.11%)p99.99( 99.89%) 44. (0.00001) RY*( 3) H 6 s( 0.04%)p99.99( 99.96%) 45. (0.00001) RY*( 4) H 6 s( 1.94%)p50.59( 98.06%) 46. (0.00119) RY*( 1) H 7 s( 91.15%)p 0.10( 8.85%) 0.0016 0.9547 -0.0359 0.0208 0.2946 47. (0.00022) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5000 0.8660 0.0000 48. (0.00021) RY*( 3) H 7 s( 8.85%)p10.30( 91.15%) 0.0002 0.2975 0.1200 -0.0693 -0.9446 49. (0.00001) RY*( 4) H 7 s( 0.10%)p99.99( 99.90%) 50. (0.00014) RY*( 1) H 8 s( 97.95%)p 0.02( 2.05%) -0.0007 0.9897 0.0000 -0.0346 0.1389 51. (0.00001) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 52. (0.00001) RY*( 3) H 8 s( 0.14%)p99.99( 99.86%) 53. (0.00001) RY*( 4) H 8 s( 1.94%)p50.59( 98.06%) 54. (0.00810) BD*( 1) N 1 - H 2 ( 27.86%) 0.5279* N 1 s( 21.54%)p 3.64( 78.40%)d 0.00( 0.05%) 0.0000 -0.4641 0.0081 0.0001 0.0000 0.0000 -0.8160 -0.0146 -0.3433 -0.0045 0.0000 0.0000 -0.0199 0.0114 0.0021 ( 72.14%) -0.8493* H 2 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 0.0000 0.0312 0.0048 55. (0.00810) BD*( 1) N 1 - H 3 ( 27.86%) 0.5279* N 1 s( 21.54%)p 3.64( 78.40%)d 0.00( 0.05%) 0.0000 0.4641 -0.0081 -0.0001 -0.7067 -0.0127 -0.4080 -0.0073 0.3433 0.0045 0.0098 -0.0172 -0.0099 0.0057 -0.0021 ( 72.14%) -0.8493* H 3 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0270 0.0156 -0.0048 56. (0.00526) BD*( 1) N 1 - B 4 ( 18.11%) 0.4255* N 1 s( 35.31%)p 1.83( 64.69%)d 0.00( 0.00%) 0.0001 0.5940 0.0161 0.0003 0.0000 0.0000 0.0000 0.0000 -0.8031 0.0435 0.0000 0.0000 0.0000 0.0000 -0.0024 ( 81.89%) -0.9049* B 4 s( 15.47%)p 5.45( 84.27%)d 0.02( 0.26%) 0.0001 0.3928 -0.0205 0.0003 0.0000 0.0000 0.0000 0.0000 0.9176 0.0260 0.0000 0.0000 0.0000 0.0000 0.0506 57. (0.00810) BD*( 1) N 1 - H 7 ( 27.86%) 0.5279* N 1 s( 21.54%)p 3.64( 78.40%)d 0.00( 0.05%) 0.0000 -0.4641 0.0081 0.0001 -0.7067 -0.0127 0.4080 0.0073 -0.3433 -0.0045 0.0098 -0.0172 0.0099 -0.0057 0.0021 ( 72.14%) -0.8493* H 7 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 0.0270 -0.0156 0.0048 58. (0.00206) BD*( 1) B 4 - H 5 ( 53.13%) 0.7289* B 4 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5309 0.0027 0.0000 -0.7067 0.0060 0.4080 -0.0035 -0.2259 -0.0154 -0.0219 0.0035 -0.0020 0.0127 -0.0157 ( 46.87%) -0.6846* H 5 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0140 -0.0081 0.0080 59. (0.00206) BD*( 1) B 4 - H 6 ( 53.13%) 0.7289* B 4 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5309 0.0027 0.0000 0.7067 -0.0060 0.4080 -0.0035 -0.2259 -0.0154 0.0219 -0.0035 -0.0020 0.0127 -0.0157 ( 46.87%) -0.6846* H 6 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0140 -0.0081 0.0080 60. (0.00206) BD*( 1) B 4 - H 8 ( 53.13%) 0.7289* B 4 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5309 0.0027 0.0000 0.0000 0.0000 -0.8161 0.0069 -0.2259 -0.0154 0.0000 0.0000 0.0040 -0.0253 -0.0157 ( 46.87%) -0.6846* H 8 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0000 0.0162 0.0080 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) N 1 - H 2 69.0 90.0 67.3 90.0 1.7 -- -- -- 2. BD ( 1) N 1 - H 3 69.0 210.0 67.3 210.0 1.7 -- -- -- 4. BD ( 1) N 1 - H 7 69.0 330.0 67.3 330.0 1.7 -- -- -- 5. BD ( 1) B 4 - H 5 104.6 150.0 106.6 150.0 2.0 -- -- -- 6. BD ( 1) B 4 - H 6 104.6 30.0 106.6 30.0 2.0 -- -- -- 7. BD ( 1) B 4 - H 8 104.6 270.0 106.6 270.0 2.0 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) N 1 - H 2 / 29. RY*( 2) B 4 0.52 1.22 0.023 1. BD ( 1) N 1 - H 2 / 56. BD*( 1) N 1 - B 4 0.80 0.94 0.025 2. BD ( 1) N 1 - H 3 / 56. BD*( 1) N 1 - B 4 0.80 0.94 0.025 3. BD ( 1) N 1 - B 4 / 20. RY*( 1) H 2 0.73 1.32 0.028 3. BD ( 1) N 1 - B 4 / 24. RY*( 1) H 3 0.73 1.32 0.028 3. BD ( 1) N 1 - B 4 / 46. RY*( 1) H 7 0.73 1.32 0.028 3. BD ( 1) N 1 - B 4 / 54. BD*( 1) N 1 - H 2 1.47 1.02 0.035 3. BD ( 1) N 1 - B 4 / 55. BD*( 1) N 1 - H 3 1.47 1.02 0.035 3. BD ( 1) N 1 - B 4 / 57. BD*( 1) N 1 - H 7 1.47 1.02 0.035 4. BD ( 1) N 1 - H 7 / 56. BD*( 1) N 1 - B 4 0.80 0.94 0.025 5. BD ( 1) B 4 - H 5 / 56. BD*( 1) N 1 - B 4 0.54 0.61 0.016 5. BD ( 1) B 4 - H 5 / 57. BD*( 1) N 1 - H 7 2.14 0.76 0.036 6. BD ( 1) B 4 - H 6 / 55. BD*( 1) N 1 - H 3 2.14 0.76 0.036 6. BD ( 1) B 4 - H 6 / 56. BD*( 1) N 1 - B 4 0.54 0.61 0.016 7. BD ( 1) B 4 - H 8 / 54. BD*( 1) N 1 - H 2 2.14 0.76 0.036 7. BD ( 1) B 4 - H 8 / 56. BD*( 1) N 1 - B 4 0.54 0.61 0.016 8. CR ( 1) N 1 / 30. RY*( 3) B 4 0.91 14.87 0.104 8. CR ( 1) N 1 / 56. BD*( 1) N 1 - B 4 0.51 14.53 0.077 9. CR ( 1) B 4 / 56. BD*( 1) N 1 - B 4 1.02 6.86 0.075 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6BN) 1. BD ( 1) N 1 - H 2 1.99649 -0.67483 56(g),29(v) 2. BD ( 1) N 1 - H 3 1.99649 -0.67483 56(g) 3. BD ( 1) N 1 - B 4 1.99381 -0.59757 54(g),55(g),57(g),20(v) 24(v),46(v) 4. BD ( 1) N 1 - H 7 1.99649 -0.67483 56(g) 5. BD ( 1) B 4 - H 5 1.99086 -0.33991 57(v),56(g) 6. BD ( 1) B 4 - H 6 1.99086 -0.33991 55(v),56(g) 7. BD ( 1) B 4 - H 8 1.99086 -0.33991 54(v),56(g) 8. CR ( 1) N 1 1.99973 -14.26067 30(v),56(g) 9. CR ( 1) B 4 1.99947 -6.58896 56(g) 10. RY*( 1) N 1 0.00048 1.25746 11. RY*( 2) N 1 0.00032 2.28877 12. RY*( 3) N 1 0.00032 2.28877 13. RY*( 4) N 1 0.00003 0.95536 14. RY*( 5) N 1 0.00000 3.82304 15. RY*( 6) N 1 0.00000 2.25336 16. RY*( 7) N 1 0.00000 0.76432 17. RY*( 8) N 1 0.00000 0.76592 18. RY*( 9) N 1 0.00000 2.25177 19. RY*( 10) N 1 0.00000 2.29873 20. RY*( 1) H 2 0.00119 0.72049 21. RY*( 2) H 2 0.00022 2.29810 22. RY*( 3) H 2 0.00021 2.15088 23. RY*( 4) H 2 0.00001 2.96052 24. RY*( 1) H 3 0.00119 0.72049 25. RY*( 2) H 3 0.00022 2.29810 26. RY*( 3) H 3 0.00021 2.15088 27. RY*( 4) H 3 0.00001 2.96052 28. RY*( 1) B 4 0.00100 0.54801 29. RY*( 2) B 4 0.00100 0.54801 30. RY*( 3) B 4 0.00066 0.60751 31. RY*( 4) B 4 0.00002 0.82438 32. RY*( 5) B 4 0.00000 3.51435 33. RY*( 6) B 4 0.00000 1.95281 34. RY*( 7) B 4 0.00000 1.63077 35. RY*( 8) B 4 0.00000 1.63808 36. RY*( 9) B 4 0.00000 1.94550 37. RY*( 10) B 4 0.00000 1.83595 38. RY*( 1) H 5 0.00014 0.83251 39. RY*( 2) H 5 0.00001 2.76315 40. RY*( 3) H 5 0.00001 2.47546 41. RY*( 4) H 5 0.00001 2.30123 42. RY*( 1) H 6 0.00014 0.83251 43. RY*( 2) H 6 0.00001 2.76315 44. RY*( 3) H 6 0.00001 2.47546 45. RY*( 4) H 6 0.00001 2.30123 46. RY*( 1) H 7 0.00119 0.72049 47. RY*( 2) H 7 0.00022 2.29810 48. RY*( 3) H 7 0.00021 2.15088 49. RY*( 4) H 7 0.00001 2.96052 50. RY*( 1) H 8 0.00014 0.83251 51. RY*( 2) H 8 0.00001 2.33183 52. RY*( 3) H 8 0.00001 2.90678 53. RY*( 4) H 8 0.00001 2.30123 54. BD*( 1) N 1 - H 2 0.00810 0.41833 55. BD*( 1) N 1 - H 3 0.00810 0.41833 56. BD*( 1) N 1 - B 4 0.00526 0.26728 57. BD*( 1) N 1 - H 7 0.00810 0.41833 58. BD*( 1) B 4 - H 5 0.00206 0.48733 59. BD*( 1) B 4 - H 6 0.00206 0.48733 60. BD*( 1) B 4 - H 8 0.00206 0.48733 ------------------------------- Total Lewis 17.95506 ( 99.7503%) Valence non-Lewis 0.03574 ( 0.1985%) Rydberg non-Lewis 0.00920 ( 0.0511%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-262|SP|RB3LYP|6-31G(d,p)|B1H6N1|MH4412|04-M ar-2015|0||# b3lyp/6-31g(d,p) pop=nbo geom=connectivity integral=grid= ultrafine||nh3bh3 frequency||0,1|N,0,0.,0.,0.731455|H,0,0.,0.95066,1.0 96794|H,0,-0.823296,-0.47533,1.096794|B,0,0.,0.,-0.937118|H,0,-1.01383 9,0.58534,-1.241658|H,0,1.013839,0.58534,-1.241658|H,0,0.823296,-0.475 33,1.096794|H,0,0.,-1.17068,-1.241658||Version=EM64W-G09RevD.01|State= 1-A1|HF=-83.224689|RMSD=3.918e-009|Dipole=0.,0.,2.1885368|Quadrupole=0 .1321835,0.1321835,-0.2643671,0.,0.,0.|PG=C03V [C3(B1N1),3SGV(H2)]||@ WE STILL HAVE JUDGEMENT HERE, THAT WE TEACH BUT BLOODY INSTRUCTIONS, WHICH, BEING TAUGHT, RETURN TO PLAGUE THE INVENTOR. MACBETH ACT I, SCENE VII Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 04 11:23:09 2015.