Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4980. 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 11-May-2018 ****************************************** %chk=H:\3rd year lab\HJW_BORAZINE_OPT_freq.chk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 1.40891 0. H 0. 2.41858 0. N -1.22015 -0.70445 0. H -2.09456 -1.20929 0. N 1.22015 -0.70445 0. H 2.09456 -1.20929 0. B 1.25639 0.72538 0. H 2.29128 1.32287 0. B -1.25639 0.72538 0. H -2.29128 1.32287 0. B 0. -1.45076 0. H 0. -2.64574 0. 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 7 0 0.000000 1.408905 0.000000 2 1 0 0.000000 2.418585 0.000000 3 7 0 -1.220148 -0.704453 0.000000 4 1 0 -2.094556 -1.209292 0.000000 5 7 0 1.220148 -0.704453 0.000000 6 1 0 2.094556 -1.209292 0.000000 7 5 0 1.256393 0.725379 0.000000 8 1 0 2.291279 1.322870 0.000000 9 5 0 -1.256393 0.725379 0.000000 10 1 0 -2.291279 1.322870 0.000000 11 5 0 0.000000 -1.450758 0.000000 12 1 0 0.000000 -2.645741 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.009680 0.000000 3 N 2.440295 3.352927 0.000000 4 H 3.352927 4.189112 1.009680 0.000000 5 N 2.440295 3.352927 2.440295 3.352927 0.000000 6 H 3.352927 4.189112 3.352927 4.189112 1.009680 7 B 1.430291 2.108428 2.859663 3.869343 1.430291 8 H 2.292893 2.539793 4.054646 5.064326 2.292893 9 B 1.430291 2.108428 1.430291 2.108428 2.859663 10 H 2.292893 2.539793 2.292893 2.539793 4.054646 11 B 2.859663 3.869343 1.430291 2.108428 1.430291 12 H 4.054646 5.064326 2.292893 2.539793 2.292893 6 7 8 9 10 6 H 0.000000 7 B 2.108428 0.000000 8 H 2.539793 1.194983 0.000000 9 B 3.869343 2.512787 3.597635 0.000000 10 H 5.064326 3.597635 4.582558 1.194983 0.000000 11 B 2.108428 2.512787 3.597635 2.512787 3.597635 12 H 2.539793 3.597635 4.582558 3.597635 4.582558 11 12 11 B 0.000000 12 H 1.194983 0.000000 Stoichiometry B3H6N3 Framework group D3H[3C2(HB.NH)] Deg. of freedom 4 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 1.408905 0.000000 2 1 0 0.000000 2.418585 0.000000 3 7 0 1.220148 -0.704453 0.000000 4 1 0 2.094556 -1.209292 0.000000 5 7 0 -1.220148 -0.704453 0.000000 6 1 0 -2.094556 -1.209292 0.000000 7 5 0 -1.256393 0.725379 0.000000 8 1 0 -2.291279 1.322870 0.000000 9 5 0 1.256393 0.725379 0.000000 10 1 0 2.291279 1.322870 0.000000 11 5 0 0.000000 -1.450758 0.000000 12 1 0 0.000000 -2.645741 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2711498 5.2711498 2.6355749 Standard basis: 6-31G(d,p) (6D, 7F) There are 52 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 38 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 symmetry adapted cartesian basis functions of B2 symmetry. There are 52 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 38 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.7909272973 Hartrees. NAtoms= 12 NActive= 12 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= 120 RedAO= T EigKep= 5.87D-03 NBF= 52 12 38 18 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 52 12 38 18 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (A2') (E') (E') (A1') (A2") (E') (E') (E") (E") Virtual (E") (E") (A2") (A1') (E') (E') (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A1') (E') (E') (A1') (A2') (E") (E") (E') (E') (E') (E') (A2") (A1') (E') (E') (A1') (A2') (E') (E') (A1") (A1') (A2") (E") (E") (E') (E') (E") (E") (A1') (E') (E') (A1') (A2') (E') (E') (E') (E') (E") (E") (A2") (E') (E') (A1') (E") (E") (A2') (A2") (E') (E') (E") (E") (A1') (E') (E') (A2') (A1") (E') (E') (E") (E") (E') (E') (A2") (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') The electronic state of the initial guess is 1-A1'. Keep R1 ints in memory in symmetry-blocked form, NReq=33473238. 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) = -242.684581625 A.U. after 11 cycles NFock= 11 Conv=0.23D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 120 NBasis= 120 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 120 NOA= 21 NOB= 21 NVA= 99 NVB= 99 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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=111111111111 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=33413847. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 1.39D-14 6.67D-09 XBig12= 4.71D+01 3.44D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 1.39D-14 6.67D-09 XBig12= 6.55D+00 6.96D-01. 15 vectors produced by pass 2 Test12= 1.39D-14 6.67D-09 XBig12= 6.62D-01 1.60D-01. 15 vectors produced by pass 3 Test12= 1.39D-14 6.67D-09 XBig12= 1.72D-02 2.85D-02. 15 vectors produced by pass 4 Test12= 1.39D-14 6.67D-09 XBig12= 1.38D-04 2.14D-03. 15 vectors produced by pass 5 Test12= 1.39D-14 6.67D-09 XBig12= 6.89D-07 1.45D-04. 8 vectors produced by pass 6 Test12= 1.39D-14 6.67D-09 XBig12= 1.58D-09 7.33D-06. 3 vectors produced by pass 7 Test12= 1.39D-14 6.67D-09 XBig12= 3.69D-12 3.44D-07. 1 vectors produced by pass 8 Test12= 1.39D-14 6.67D-09 XBig12= 7.77D-15 1.45D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 102 with 15 vectors. Isotropic polarizability for W= 0.000000 50.83 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 (E') (E') (A1') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (E') (E') (A2') (A1') (A2") (E') (E') (E") (E") Virtual (E") (E") (A1') (E') (E') (A2") (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A1') (E') (E') (A1') (A2') (E') (E') (E") (E") (E') (E') (A1') (A2") (A1') (E') (E') (A2') (E') (E') (A1") (A1') (A2") (E") (E") (E') (E') (E") (E") (A1') (E') (E') (A1') (A2') (E') (E') (E') (E') (E") (E") (A2") (E') (E') (A1') (E") (E") (A2') (A2") (E') (E') (E") (E") (A1') (E') (E') (A2') (A1") (E') (E') (E") (E") (E') (E') (A2") (E') (E') (A1') (A2') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -14.31539 -14.31539 -14.31539 -6.74669 -6.74668 Alpha occ. eigenvalues -- -6.74668 -0.88867 -0.83519 -0.83519 -0.55139 Alpha occ. eigenvalues -- -0.52462 -0.52462 -0.43397 -0.43397 -0.43207 Alpha occ. eigenvalues -- -0.38645 -0.36141 -0.31997 -0.31997 -0.27594 Alpha occ. eigenvalues -- -0.27594 Alpha virt. eigenvalues -- 0.02428 0.02428 0.08957 0.11827 0.11827 Alpha virt. eigenvalues -- 0.12510 0.16902 0.19646 0.19646 0.24246 Alpha virt. eigenvalues -- 0.27183 0.27183 0.28711 0.34590 0.34590 Alpha virt. eigenvalues -- 0.42110 0.45500 0.45500 0.47910 0.47910 Alpha virt. eigenvalues -- 0.50098 0.55320 0.55320 0.63720 0.67060 Alpha virt. eigenvalues -- 0.76397 0.76397 0.79025 0.79025 0.83799 Alpha virt. eigenvalues -- 0.83799 0.87410 0.88028 0.88513 0.88909 Alpha virt. eigenvalues -- 0.88909 1.02085 1.07249 1.07249 1.09352 Alpha virt. eigenvalues -- 1.11070 1.12907 1.20960 1.20960 1.24726 Alpha virt. eigenvalues -- 1.24726 1.30879 1.30879 1.31038 1.42193 Alpha virt. eigenvalues -- 1.42193 1.49863 1.66324 1.74515 1.74515 Alpha virt. eigenvalues -- 1.80286 1.80286 1.84806 1.84806 1.91420 Alpha virt. eigenvalues -- 1.93310 1.93310 1.98928 2.14908 2.14908 Alpha virt. eigenvalues -- 2.29938 2.32516 2.33099 2.33099 2.34732 Alpha virt. eigenvalues -- 2.34732 2.35668 2.37721 2.37721 2.44120 Alpha virt. eigenvalues -- 2.47300 2.49659 2.49659 2.59850 2.59850 Alpha virt. eigenvalues -- 2.71172 2.71172 2.73554 2.90087 2.90087 Alpha virt. eigenvalues -- 2.90194 3.11328 3.14833 3.14833 3.15249 Alpha virt. eigenvalues -- 3.44279 3.44279 3.56556 3.62956 3.62956 Alpha virt. eigenvalues -- 4.02096 4.16638 4.16638 4.31427 Molecular Orbital Coefficients: 1 2 3 4 5 (E')--O (E')--O (A1')--O (A1')--O (E')--O Eigenvalues -- -14.31539 -14.31539 -14.31539 -6.74669 -6.74668 1 1 N 1S 0.00000 0.81044 0.57308 -0.00007 0.00028 2 2S 0.00000 0.02840 0.02017 0.00097 0.00015 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00038 0.00025 -0.00038 0.00013 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00368 0.00246 -0.00857 -0.00118 7 3PX -0.00003 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.00011 0.00010 0.00492 -0.00079 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 -0.00705 -0.00502 0.00042 0.00023 11 4YY 0.00000 -0.00681 -0.00491 0.00006 0.00048 12 4ZZ 0.00000 -0.00693 -0.00486 0.00066 -0.00005 13 4XY 0.00003 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 0.00017 0.00014 -0.00022 -0.00003 17 2S 0.00000 -0.00031 -0.00033 0.00026 -0.00046 18 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00010 0.00004 -0.00024 0.00024 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 N 1S 0.70186 -0.40522 0.57308 -0.00007 -0.00014 22 2S 0.02460 -0.01420 0.02017 0.00097 -0.00007 23 2PX 0.00028 -0.00016 0.00021 -0.00033 -0.00017 24 2PY -0.00016 0.00009 -0.00012 0.00019 -0.00017 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 3S 0.00318 -0.00184 0.00246 -0.00857 0.00059 27 3PX -0.00009 0.00004 0.00009 0.00426 0.00172 28 3PY 0.00004 -0.00005 -0.00005 -0.00246 0.00219 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4XX -0.00594 0.00345 -0.00493 0.00015 0.00002 31 4YY -0.00607 0.00347 -0.00499 0.00033 -0.00037 32 4ZZ -0.00600 0.00346 -0.00486 0.00066 0.00002 33 4XY -0.00010 0.00007 -0.00005 0.00018 0.00021 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4 H 1S 0.00015 -0.00009 0.00014 -0.00022 0.00001 37 2S -0.00027 0.00016 -0.00033 0.00026 0.00023 38 3PX 0.00007 -0.00004 0.00003 -0.00021 -0.00034 39 3PY -0.00004 0.00002 -0.00002 0.00012 -0.00036 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5 N 1S -0.70186 -0.40522 0.57308 -0.00007 -0.00014 42 2S -0.02460 -0.01420 0.02017 0.00097 -0.00007 43 2PX 0.00028 0.00016 -0.00021 0.00033 0.00017 44 2PY 0.00016 0.00009 -0.00012 0.00019 -0.00017 45 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 3S -0.00318 -0.00184 0.00246 -0.00857 0.00059 47 3PX -0.00009 -0.00004 -0.00009 -0.00426 -0.00172 48 3PY -0.00004 -0.00005 -0.00005 -0.00246 0.00219 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4XX 0.00594 0.00345 -0.00493 0.00015 0.00002 51 4YY 0.00607 0.00347 -0.00499 0.00033 -0.00037 52 4ZZ 0.00600 0.00346 -0.00486 0.00066 0.00002 53 4XY -0.00010 -0.00007 0.00005 -0.00018 -0.00021 54 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 6 H 1S -0.00015 -0.00009 0.00014 -0.00022 0.00001 57 2S 0.00027 0.00016 -0.00033 0.00026 0.00023 58 3PX 0.00007 0.00004 -0.00003 0.00021 0.00034 59 3PY 0.00004 0.00002 -0.00002 0.00012 -0.00036 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 B 1S 0.00000 0.00000 0.00001 0.57325 -0.40529 62 2S -0.00010 0.00006 0.00022 0.03278 -0.02308 63 2PX -0.00001 0.00028 0.00025 0.00139 -0.00054 64 2PY 0.00028 0.00032 -0.00015 -0.00080 0.00042 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00041 -0.00024 -0.00054 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0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 10 H 1S 0.21118 97 2S 0.14969 0.26852 98 3PX 0.00000 0.00000 0.00030 99 3PY 0.00000 0.00000 0.00000 0.00012 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00003 101 11 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00017 0.00000 0.00000 0.00000 103 2PX 0.00000 0.00041 0.00000 0.00000 0.00000 104 2PY 0.00000 0.00028 0.00000 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S 0.00008 0.00096 0.00000 0.00000 0.00000 107 3PX 0.00014 0.00137 0.00000 0.00000 0.00000 108 3PY -0.00003 -0.00048 0.00000 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XX 0.00000 0.00002 0.00000 0.00000 0.00000 111 4YY 0.00000 -0.00003 0.00000 0.00000 0.00000 112 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 -0.00010 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 11 B 1S 2.04690 102 2S -0.00228 0.20677 103 2PX 0.00000 0.00000 0.29960 104 2PY 0.00000 0.00000 0.00000 0.32146 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.10993 106 3S -0.01751 0.09216 0.00000 0.00000 0.00000 107 3PX 0.00000 0.00000 0.03722 0.00000 0.00000 108 3PY 0.00000 0.00000 0.00000 0.02553 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.03778 110 4XX -0.00187 0.00396 0.00000 0.00000 0.00000 111 4YY -0.00188 0.00186 0.00000 0.00000 0.00000 112 4ZZ -0.00121 -0.00919 0.00000 0.00000 0.00000 113 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S -0.00205 0.02885 0.00000 0.08935 0.00000 117 2S -0.00446 0.03308 0.00000 0.09622 0.00000 118 3PX 0.00000 0.00000 0.00035 0.00000 0.00000 119 3PY -0.00014 0.00154 0.00000 0.00244 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00028 106 107 108 109 110 106 3S 0.07622 107 3PX 0.00000 0.01935 108 3PY 0.00000 0.00000 0.02428 109 3PZ 0.00000 0.00000 0.00000 0.03345 110 4XX -0.00101 0.00000 0.00000 0.00000 0.00280 111 4YY 0.00355 0.00000 0.00000 0.00000 -0.00065 112 4ZZ -0.00307 0.00000 0.00000 0.00000 -0.00021 113 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.03037 0.00000 0.02239 0.00000 -0.00114 117 2S 0.05219 0.00000 0.02235 0.00000 -0.00651 118 3PX 0.00000 0.00006 0.00000 0.00000 0.00000 119 3PY 0.00057 0.00000 0.00007 0.00000 -0.00002 120 3PZ 0.00000 0.00000 0.00000 0.00017 0.00000 111 112 113 114 115 111 4YY 0.00281 112 4ZZ 0.00007 0.00100 113 4XY 0.00000 0.00000 0.00440 114 4XZ 0.00000 0.00000 0.00000 0.00171 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00066 116 12 H 1S 0.00723 -0.00022 0.00000 0.00000 0.00000 117 2S 0.00991 0.00021 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 -0.00008 0.00000 0.00000 119 3PY 0.00016 -0.00002 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 116 117 118 119 120 116 12 H 1S 0.21118 117 2S 0.14969 0.26852 118 3PX 0.00000 0.00000 0.00002 119 3PY 0.00000 0.00000 0.00000 0.00039 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00003 Gross orbital populations: 1 1 1 N 1S 1.99164 2 2S 0.77183 3 2PX 0.88761 4 2PY 0.80687 5 2PZ 0.86380 6 3S 0.79836 7 3PX 0.33502 8 3PY 0.34996 9 3PZ 0.68617 10 4XX -0.00295 11 4YY -0.00373 12 4ZZ -0.01870 13 4XY 0.00303 14 4XZ 0.00113 15 4YZ 0.00056 16 2 H 1S 0.52092 17 2S 0.20148 18 3PX 0.00600 19 3PY 0.01428 20 3PZ 0.00700 21 3 N 1S 1.99164 22 2S 0.77183 23 2PX 0.82706 24 2PY 0.86742 25 2PZ 0.86380 26 3S 0.79836 27 3PX 0.34623 28 3PY 0.33876 29 3PZ 0.68617 30 4XX -0.00544 31 4YY -0.00505 32 4ZZ -0.01870 33 4XY 0.00684 34 4XZ 0.00070 35 4YZ 0.00099 36 4 H 1S 0.52092 37 2S 0.20148 38 3PX 0.01221 39 3PY 0.00807 40 3PZ 0.00700 41 5 N 1S 1.99164 42 2S 0.77183 43 2PX 0.82706 44 2PY 0.86742 45 2PZ 0.86380 46 3S 0.79836 47 3PX 0.34623 48 3PY 0.33876 49 3PZ 0.68617 50 4XX -0.00544 51 4YY -0.00505 52 4ZZ -0.01870 53 4XY 0.00684 54 4XZ 0.00070 55 4YZ 0.00099 56 6 H 1S 0.52092 57 2S 0.20148 58 3PX 0.01221 59 3PY 0.00807 60 3PZ 0.00700 61 7 B 1S 1.99177 62 2S 0.54679 63 2PX 0.63459 64 2PY 0.61149 65 2PZ 0.25178 66 3S 0.24540 67 3PX 0.09918 68 3PY 0.05926 69 3PZ 0.16721 70 4XX 0.02599 71 4YY 0.02927 72 4ZZ -0.02133 73 4XY 0.02980 74 4XZ 0.00821 75 4YZ 0.01362 76 8 H 1S 0.52874 77 2S 0.55188 78 3PX 0.00395 79 3PY 0.00160 80 3PZ 0.00052 81 9 B 1S 1.99177 82 2S 0.54679 83 2PX 0.63459 84 2PY 0.61149 85 2PZ 0.25178 86 3S 0.24540 87 3PX 0.09918 88 3PY 0.05926 89 3PZ 0.16721 90 4XX 0.02599 91 4YY 0.02927 92 4ZZ -0.02133 93 4XY 0.02980 94 4XZ 0.00821 95 4YZ 0.01362 96 10 H 1S 0.52874 97 2S 0.55188 98 3PX 0.00395 99 3PY 0.00160 100 3PZ 0.00052 101 11 B 1S 1.99177 102 2S 0.54679 103 2PX 0.59994 104 2PY 0.64615 105 2PZ 0.25178 106 3S 0.24540 107 3PX 0.03930 108 3PY 0.11913 109 3PZ 0.16721 110 4XX 0.02927 111 4YY 0.02269 112 4ZZ -0.02133 113 4XY 0.03310 114 4XZ 0.01633 115 4YZ 0.00550 116 12 H 1S 0.52874 117 2S 0.55188 118 3PX 0.00042 119 3PY 0.00513 120 3PZ 0.00052 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.334403 0.356205 -0.026703 0.002248 -0.026703 0.002248 2 H 0.356205 0.455382 0.002248 -0.000108 0.002248 -0.000108 3 N -0.026703 0.002248 6.334403 0.356205 -0.026703 0.002248 4 H 0.002248 -0.000108 0.356205 0.455382 0.002248 -0.000108 5 N -0.026703 0.002248 -0.026703 0.002248 6.334403 0.356205 6 H 0.002248 -0.000108 0.002248 -0.000108 0.356205 0.455382 7 B 0.460336 -0.030064 -0.017078 0.000836 0.460336 -0.030064 8 H -0.037313 -0.003452 -0.000063 0.000008 -0.037313 -0.003452 9 B 0.460336 -0.030064 0.460336 -0.030064 -0.017078 0.000836 10 H -0.037313 -0.003452 -0.037313 -0.003452 -0.000063 0.000008 11 B -0.017078 0.000836 0.460336 -0.030064 0.460336 -0.030064 12 H -0.000063 0.000008 -0.037313 -0.003452 -0.037313 -0.003452 7 8 9 10 11 12 1 N 0.460336 -0.037313 0.460336 -0.037313 -0.017078 -0.000063 2 H -0.030064 -0.003452 -0.030064 -0.003452 0.000836 0.000008 3 N -0.017078 -0.000063 0.460336 -0.037313 0.460336 -0.037313 4 H 0.000836 0.000008 -0.030064 -0.003452 -0.030064 -0.003452 5 N 0.460336 -0.037313 -0.017078 -0.000063 0.460336 -0.037313 6 H -0.030064 -0.003452 0.000836 0.000008 -0.030064 -0.003452 7 B 3.477891 0.383131 -0.009058 0.002909 -0.009058 0.002909 8 H 0.383131 0.779522 0.002909 -0.000098 0.002909 -0.000098 9 B -0.009058 0.002909 3.477891 0.383131 -0.009058 0.002909 10 H 0.002909 -0.000098 0.383131 0.779522 0.002909 -0.000098 11 B -0.009058 0.002909 -0.009058 0.002909 3.477891 0.383131 12 H 0.002909 -0.000098 0.002909 -0.000098 0.383131 0.779522 Mulliken charges: 1 1 N -0.470605 2 H 0.250322 3 N -0.470605 4 H 0.250322 5 N -0.470605 6 H 0.250322 7 B 0.306972 8 H -0.086689 9 B 0.306972 10 H -0.086689 11 B 0.306972 12 H -0.086689 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.220283 3 N -0.220283 5 N -0.220283 7 B 0.220283 9 B 0.220283 11 B 0.220283 APT charges: 1 1 N -0.820395 2 H 0.188788 3 N -0.820349 4 H 0.188779 5 N -0.820349 6 H 0.188779 7 B 0.837912 8 H -0.206354 9 B 0.837912 10 H -0.206354 11 B 0.837905 12 H -0.206348 Sum of APT charges = -0.00007 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.631608 3 N -0.631570 5 N -0.631570 7 B 0.631558 9 B 0.631558 11 B 0.631558 Electronic spatial extent (au): = 476.0664 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2446 YY= -33.2446 ZZ= -36.8177 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1910 YY= 1.1910 ZZ= -2.3821 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 14.3844 ZZZ= 0.0000 XYY= 0.0000 XXY= -14.3844 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.7819 YYYY= -303.7819 ZZZZ= -36.5979 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -101.2606 XXZZ= -61.7286 YYZZ= -61.7286 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.977909272973D+02 E-N=-9.595883954551D+02 KE= 2.403848709987D+02 Symmetry A1 KE= 1.512572708175D+02 Symmetry A2 KE= 2.950997234560D+00 Symmetry B1 KE= 8.093929730607D+01 Symmetry B2 KE= 5.237305640591D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (E')--O -14.315392 21.954807 2 (E')--O -14.315392 21.954807 3 (A1')--O -14.315389 21.954736 4 (A1')--O -6.746689 10.796615 5 (E')--O -6.746682 10.794893 6 (E')--O -6.746682 10.794893 7 (A1')--O -0.888667 1.825153 8 (E')--O -0.835190 1.979439 9 (E')--O -0.835190 1.979439 10 (A1')--O -0.551388 1.276476 11 (E')--O -0.524622 1.473678 12 (E')--O -0.524622 1.473678 13 (E')--O -0.433969 1.481467 14 (E')--O -0.433969 1.481467 15 (A2')--O -0.432071 1.596947 16 (A1')--O -0.386453 0.902953 17 (A2")--O -0.361406 1.143154 18 (E')--O -0.319970 1.188417 19 (E')--O -0.319970 1.188417 20 (E")--O -0.275938 1.475499 21 (E")--O -0.275938 1.475499 22 (E")--V 0.024277 1.053061 23 (E")--V 0.024277 1.053061 24 (A1')--V 0.089573 1.039475 25 (E')--V 0.118270 1.085292 26 (E')--V 0.118270 1.085292 27 (A2")--V 0.125103 1.392184 28 (A1')--V 0.169025 1.091656 29 (E')--V 0.196457 1.111593 30 (E')--V 0.196457 1.111593 31 (A2')--V 0.242461 0.752542 32 (E')--V 0.271832 1.069432 33 (E')--V 0.271832 1.069432 34 (A1')--V 0.287110 1.026812 35 (E')--V 0.345905 1.607080 36 (E')--V 0.345905 1.607080 37 (A2")--V 0.421103 1.588955 38 (E')--V 0.455002 1.253687 39 (E')--V 0.455002 1.253687 40 (E")--V 0.479101 1.516948 41 (E")--V 0.479101 1.516948 42 (A1')--V 0.500983 1.391371 43 (E')--V 0.553199 2.133664 44 (E')--V 0.553199 2.133664 45 (A1')--V 0.637202 3.009048 46 (A2')--V 0.670600 2.914631 47 (E')--V 0.763970 2.072277 48 (E')--V 0.763970 2.072277 49 (E")--V 0.790248 2.857641 50 (E")--V 0.790248 2.857641 51 (E')--V 0.837995 2.554335 52 (E')--V 0.837995 2.554335 53 (A1')--V 0.874101 1.915347 54 (A2")--V 0.880277 2.876546 55 (A1')--V 0.885126 2.858127 56 (E')--V 0.889093 2.602215 57 (E')--V 0.889093 2.602215 58 (A2')--V 1.020848 2.261035 59 (E')--V 1.072494 2.407563 60 (E')--V 1.072494 2.407563 61 (A1")--V 1.093517 2.039347 62 (A1')--V 1.110701 2.633055 63 (A2")--V 1.129074 2.032714 64 (E")--V 1.209600 2.101235 65 (E")--V 1.209600 2.101235 66 (E')--V 1.247264 2.312807 67 (E')--V 1.247264 2.312807 68 (E")--V 1.308787 2.291876 69 (E")--V 1.308787 2.291876 70 (A1')--V 1.310382 2.177115 71 (E')--V 1.421932 2.745453 72 (E')--V 1.421932 2.745453 73 (A1')--V 1.498628 2.514787 74 (A2')--V 1.663238 3.326503 75 (E')--V 1.745147 3.159788 76 (E')--V 1.745147 3.159788 77 (E')--V 1.802863 3.024835 78 (E')--V 1.802863 3.024835 79 (E")--V 1.848059 2.818028 80 (E")--V 1.848059 2.818028 81 (A2")--V 1.914198 2.886547 82 (E')--V 1.933103 3.311259 83 (E')--V 1.933103 3.311259 84 (A1')--V 1.989276 3.270098 85 (E")--V 2.149082 3.311755 86 (E")--V 2.149082 3.311755 87 (A2')--V 2.299381 3.604853 88 (A2")--V 2.325162 3.124117 89 (E')--V 2.330988 3.548565 90 (E')--V 2.330988 3.548565 91 (E")--V 2.347323 3.141298 92 (E")--V 2.347323 3.141298 93 (A1')--V 2.356680 3.796873 94 (E')--V 2.377210 3.711730 95 (E')--V 2.377210 3.711730 96 (A2')--V 2.441199 3.419563 97 (A1")--V 2.472995 3.627997 98 (E')--V 2.496586 3.784530 99 (E')--V 2.496586 3.784530 100 (E")--V 2.598505 3.554107 101 (E")--V 2.598505 3.554107 102 (E')--V 2.711722 4.141484 103 (E')--V 2.711722 4.141484 104 (A2")--V 2.735535 3.729694 105 (E')--V 2.900868 4.503741 106 (E')--V 2.900868 4.503741 107 (A1')--V 2.901935 4.662265 108 (A2')--V 3.113281 4.564557 109 (E')--V 3.148328 4.609549 110 (E')--V 3.148328 4.609549 111 (A1')--V 3.152494 5.006496 112 (E')--V 3.442794 5.692543 113 (E')--V 3.442794 5.692543 114 (A1')--V 3.565563 6.697834 115 (E')--V 3.629557 7.638065 116 (E')--V 3.629557 7.638065 117 (A1')--V 4.020961 7.869238 118 (E')--V 4.166382 9.796221 119 (E')--V 4.166382 9.796221 120 (A1')--V 4.314272 8.869794 Total kinetic energy from orbitals= 2.403848709987D+02 Exact polarizability: 62.426 0.000 62.424 0.000 0.000 27.638 Approx polarizability: 84.792 0.000 84.792 0.000 0.000 40.290 ******************************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: Title Card Required Storage needed: 43764 in NPA, 58119 in NBO ( 805305552 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99943 -14.13045 2 N 1 S Val( 2S) 1.38309 -0.58949 3 N 1 S Ryd( 3S) 0.00034 1.59050 4 N 1 S Ryd( 4S) 0.00002 3.79027 5 N 1 px Val( 2p) 1.60178 -0.28172 6 N 1 px Ryd( 3p) 0.00094 1.15484 7 N 1 py Val( 2p) 1.48617 -0.22329 8 N 1 py Ryd( 3p) 0.00238 1.28123 9 N 1 pz Val( 2p) 1.62696 -0.22312 10 N 1 pz Ryd( 3p) 0.00005 0.82010 11 N 1 dxy Ryd( 3d) 0.00014 2.54197 12 N 1 dxz Ryd( 3d) 0.00004 1.98367 13 N 1 dyz Ryd( 3d) 0.00007 1.94405 14 N 1 dx2y2 Ryd( 3d) 0.00039 2.73222 15 N 1 dz2 Ryd( 3d) 0.00040 2.36184 16 H 2 S Val( 1S) 0.56580 0.16531 17 H 2 S Ryd( 2S) 0.00101 0.62907 18 H 2 px Ryd( 2p) 0.00035 2.51102 19 H 2 py Ryd( 2p) 0.00053 3.09301 20 H 2 pz Ryd( 2p) 0.00039 2.26817 21 N 3 S Cor( 1S) 1.99943 -14.13045 22 N 3 S Val( 2S) 1.38309 -0.58949 23 N 3 S Ryd( 3S) 0.00034 1.59050 24 N 3 S Ryd( 4S) 0.00002 3.79027 25 N 3 px Val( 2p) 1.51508 -0.23790 26 N 3 px Ryd( 3p) 0.00202 1.24963 27 N 3 py Val( 2p) 1.57288 -0.26711 28 N 3 py Ryd( 3p) 0.00130 1.18643 29 N 3 pz Val( 2p) 1.62696 -0.22312 30 N 3 pz Ryd( 3p) 0.00005 0.82010 31 N 3 dxy Ryd( 3d) 0.00033 2.68466 32 N 3 dxz Ryd( 3d) 0.00006 1.95396 33 N 3 dyz Ryd( 3d) 0.00005 1.97377 34 N 3 dx2y2 Ryd( 3d) 0.00021 2.58953 35 N 3 dz2 Ryd( 3d) 0.00040 2.36184 36 H 4 S Val( 1S) 0.56580 0.16531 37 H 4 S Ryd( 2S) 0.00101 0.62907 38 H 4 px Ryd( 2p) 0.00049 2.94752 39 H 4 py Ryd( 2p) 0.00040 2.65652 40 H 4 pz Ryd( 2p) 0.00039 2.26817 41 N 5 S Cor( 1S) 1.99943 -14.13045 42 N 5 S Val( 2S) 1.38309 -0.58949 43 N 5 S Ryd( 3S) 0.00034 1.59050 44 N 5 S Ryd( 4S) 0.00002 3.79027 45 N 5 px Val( 2p) 1.51508 -0.23790 46 N 5 px Ryd( 3p) 0.00202 1.24963 47 N 5 py Val( 2p) 1.57288 -0.26711 48 N 5 py Ryd( 3p) 0.00130 1.18643 49 N 5 pz Val( 2p) 1.62696 -0.22312 50 N 5 pz Ryd( 3p) 0.00005 0.82010 51 N 5 dxy Ryd( 3d) 0.00033 2.68466 52 N 5 dxz Ryd( 3d) 0.00006 1.95396 53 N 5 dyz Ryd( 3d) 0.00005 1.97377 54 N 5 dx2y2 Ryd( 3d) 0.00021 2.58953 55 N 5 dz2 Ryd( 3d) 0.00040 2.36184 56 H 6 S Val( 1S) 0.56580 0.16531 57 H 6 S Ryd( 2S) 0.00101 0.62907 58 H 6 px Ryd( 2p) 0.00049 2.94752 59 H 6 py Ryd( 2p) 0.00040 2.65652 60 H 6 pz Ryd( 2p) 0.00039 2.26817 61 B 7 S Cor( 1S) 1.99917 -6.65165 62 B 7 S Val( 2S) 0.62928 0.07028 63 B 7 S Ryd( 3S) 0.00092 0.77075 64 B 7 S Ryd( 4S) 0.00018 3.13925 65 B 7 px Val( 2p) 0.68993 0.19776 66 B 7 px Ryd( 3p) 0.00365 0.57860 67 B 7 py Val( 2p) 0.54936 0.19374 68 B 7 py Ryd( 3p) 0.00446 0.49235 69 B 7 pz Val( 2p) 0.37025 0.01435 70 B 7 pz Ryd( 3p) 0.00048 0.44321 71 B 7 dxy Ryd( 3d) 0.00150 2.20082 72 B 7 dxz Ryd( 3d) 0.00072 1.52614 73 B 7 dyz Ryd( 3d) 0.00102 1.56198 74 B 7 dx2y2 Ryd( 3d) 0.00177 2.08708 75 B 7 dz2 Ryd( 3d) 0.00050 1.90463 76 H 8 S Val( 1S) 1.07582 0.00998 77 H 8 S Ryd( 2S) 0.00025 0.73752 78 H 8 px Ryd( 2p) 0.00032 2.82233 79 H 8 py Ryd( 2p) 0.00011 2.54043 80 H 8 pz Ryd( 2p) 0.00001 2.22599 81 B 9 S Cor( 1S) 1.99917 -6.65165 82 B 9 S Val( 2S) 0.62928 0.07028 83 B 9 S Ryd( 3S) 0.00092 0.77075 84 B 9 S Ryd( 4S) 0.00018 3.13925 85 B 9 px Val( 2p) 0.68993 0.19776 86 B 9 px Ryd( 3p) 0.00365 0.57860 87 B 9 py Val( 2p) 0.54936 0.19374 88 B 9 py Ryd( 3p) 0.00446 0.49235 89 B 9 pz Val( 2p) 0.37025 0.01435 90 B 9 pz Ryd( 3p) 0.00048 0.44321 91 B 9 dxy Ryd( 3d) 0.00150 2.20082 92 B 9 dxz Ryd( 3d) 0.00072 1.52614 93 B 9 dyz Ryd( 3d) 0.00102 1.56198 94 B 9 dx2y2 Ryd( 3d) 0.00177 2.08708 95 B 9 dz2 Ryd( 3d) 0.00050 1.90463 96 H 10 S Val( 1S) 1.07582 0.00998 97 H 10 S Ryd( 2S) 0.00025 0.73752 98 H 10 px Ryd( 2p) 0.00032 2.82233 99 H 10 py Ryd( 2p) 0.00011 2.54043 100 H 10 pz Ryd( 2p) 0.00001 2.22599 101 B 11 S Cor( 1S) 1.99917 -6.65165 102 B 11 S Val( 2S) 0.62928 0.07028 103 B 11 S Ryd( 3S) 0.00092 0.77075 104 B 11 S Ryd( 4S) 0.00018 3.13925 105 B 11 px Val( 2p) 0.47907 0.19173 106 B 11 px Ryd( 3p) 0.00486 0.44922 107 B 11 py Val( 2p) 0.76021 0.19976 108 B 11 py Ryd( 3p) 0.00325 0.62173 109 B 11 pz Val( 2p) 0.37025 0.01435 110 B 11 pz Ryd( 3p) 0.00048 0.44321 111 B 11 dxy Ryd( 3d) 0.00191 2.03021 112 B 11 dxz Ryd( 3d) 0.00118 1.57991 113 B 11 dyz Ryd( 3d) 0.00057 1.50821 114 B 11 dx2y2 Ryd( 3d) 0.00136 2.25769 115 B 11 dz2 Ryd( 3d) 0.00050 1.90463 116 H 12 S Val( 1S) 1.07582 0.00998 117 H 12 S Ryd( 2S) 0.00025 0.73752 118 H 12 px Ryd( 2p) 0.00001 2.39949 119 H 12 py Ryd( 2p) 0.00042 2.96328 120 H 12 pz Ryd( 2p) 0.00001 2.22599 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -1.10221 1.99943 6.09800 0.00478 8.10221 H 2 0.43192 0.00000 0.56580 0.00229 0.56808 N 3 -1.10221 1.99943 6.09800 0.00478 8.10221 H 4 0.43192 0.00000 0.56580 0.00229 0.56808 N 5 -1.10221 1.99943 6.09800 0.00478 8.10221 H 6 0.43192 0.00000 0.56580 0.00229 0.56808 B 7 0.74681 1.99917 2.23882 0.01521 4.25319 H 8 -0.07651 0.00000 1.07582 0.00069 1.07651 B 9 0.74681 1.99917 2.23882 0.01521 4.25319 H 10 -0.07651 0.00000 1.07582 0.00069 1.07651 B 11 0.74681 1.99917 2.23882 0.01521 4.25319 H 12 -0.07651 0.00000 1.07582 0.00069 1.07651 ======================================================================= * Total * 0.00000 11.99579 29.93531 0.06890 42.00000 Natural Population -------------------------------------------------------- Core 11.99579 ( 99.9649% of 12) Valence 29.93531 ( 99.7844% 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 ---------------------------------------------------------------------------- N 1 [core]2S( 1.38)2p( 4.71) H 2 1S( 0.57) N 3 [core]2S( 1.38)2p( 4.71) H 4 1S( 0.57) N 5 [core]2S( 1.38)2p( 4.71) H 6 1S( 0.57) B 7 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) H 8 1S( 1.08) B 9 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) H 10 1S( 1.08) B 11 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) H 12 1S( 1.08) 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 40.69776 1.30224 6 12 0 3 3 3 0.03 2(2) 1.90 40.69776 1.30224 6 12 0 3 3 3 0.03 3(1) 1.80 41.27938 0.72062 6 15 0 0 0 3 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99579 ( 99.965% of 12) Valence Lewis 29.28358 ( 97.612% of 30) ================== ============================ Total Lewis 41.27938 ( 98.284% of 42) ----------------------------------------------------- Valence non-Lewis 0.67735 ( 1.613% of 42) Rydberg non-Lewis 0.04328 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.72062 ( 1.716% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98493) BD ( 1) N 1 - H 2 ( 71.92%) 0.8480* N 1 s( 22.80%)p 3.38( 77.17%)d 0.00( 0.03%) -0.0002 0.4774 -0.0113 0.0006 0.0000 0.0000 0.8784 0.0130 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0122 -0.0119 ( 28.08%) 0.5299* H 2 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 0.0000 -0.0295 0.0000 2. (1.98436) BD ( 1) N 1 - B 7 ( 76.47%) 0.8745* N 1 s( 38.56%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 -0.6210 -0.0043 0.0001 0.7071 -0.0001 0.3377 -0.0159 0.0000 0.0000 -0.0057 0.0000 0.0000 -0.0044 0.0085 ( 23.53%) 0.4851* B 7 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.7260 -0.0213 -0.3932 -0.0538 0.0000 0.0000 -0.0360 0.0000 0.0000 -0.0274 0.0206 3. (1.82086) BD ( 2) N 1 - B 7 ( 88.21%) 0.9392* N 1 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 -0.0005 -0.0046 0.0000 0.0000 ( 11.79%) 0.3434* B 7 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 -0.0314 0.0000 0.0573 0.0220 0.0000 0.0000 4. (1.98436) BD ( 1) N 1 - B 9 ( 76.47%) 0.8745* N 1 s( 38.56%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 0.6210 0.0043 -0.0001 0.7071 -0.0001 -0.3377 0.0159 0.0000 0.0000 -0.0057 0.0000 0.0000 0.0044 -0.0085 ( 23.53%) 0.4851* B 9 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.7260 -0.0213 0.3932 0.0538 0.0000 0.0000 -0.0360 0.0000 0.0000 0.0274 -0.0206 5. (1.98493) BD ( 1) N 3 - H 4 ( 71.92%) 0.8480* N 3 s( 22.80%)p 3.38( 77.17%)d 0.00( 0.03%) -0.0002 0.4774 -0.0113 0.0006 0.7607 0.0113 -0.4392 -0.0065 0.0000 0.0000 -0.0105 0.0000 0.0000 0.0061 -0.0119 ( 28.08%) 0.5299* H 4 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 -0.0256 0.0148 0.0000 6. (1.98436) BD ( 1) N 3 - B 9 ( 76.47%) 0.8745* N 3 s( 38.56%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 0.6210 0.0043 -0.0001 0.0611 0.0137 0.7812 -0.0080 0.0000 0.0000 0.0010 0.0000 0.0000 -0.0071 -0.0085 ( 23.53%) 0.4851* B 9 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.0225 0.0359 -0.8254 -0.0453 0.0000 0.0000 0.0057 0.0000 0.0000 -0.0448 -0.0206 7. (1.82086) BD ( 2) N 3 - B 9 ( 88.21%) 0.9392* N 3 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 -0.0037 0.0027 0.0000 0.0000 ( 11.79%) 0.3434* B 9 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 -0.0314 0.0000 -0.0096 -0.0607 0.0000 0.0000 8. (1.98436) BD ( 1) N 3 - B 11 ( 76.47%) 0.8745* N 3 s( 38.56%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 -0.6210 -0.0043 0.0001 0.6460 -0.0138 0.4435 0.0079 0.0000 0.0000 -0.0067 0.0000 0.0000 -0.0027 0.0085 ( 23.53%) 0.4851* B 11 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.7036 -0.0572 -0.4321 0.0084 0.0000 0.0000 -0.0417 0.0000 0.0000 -0.0175 0.0206 9. (1.98493) BD ( 1) N 5 - H 6 ( 71.92%) 0.8480* N 5 s( 22.80%)p 3.38( 77.17%)d 0.00( 0.03%) 0.0002 -0.4774 0.0113 -0.0006 0.7607 0.0113 0.4392 0.0065 0.0000 0.0000 -0.0105 0.0000 0.0000 -0.0061 0.0119 ( 28.08%) 0.5299* H 6 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0256 -0.0148 0.0000 10. (1.98436) BD ( 1) N 5 - B 7 ( 76.47%) 0.8745* N 5 s( 38.56%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 0.6210 0.0043 -0.0001 -0.0611 -0.0137 0.7812 -0.0080 0.0000 0.0000 -0.0010 0.0000 0.0000 -0.0071 -0.0085 ( 23.53%) 0.4851* B 7 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 0.0225 -0.0359 -0.8254 -0.0453 0.0000 0.0000 -0.0057 0.0000 0.0000 -0.0448 -0.0206 11. (1.98436) BD ( 1) N 5 - B 11 ( 76.47%) 0.8745* N 5 s( 38.56%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 -0.6210 -0.0043 0.0001 -0.6460 0.0138 0.4435 0.0079 0.0000 0.0000 0.0067 0.0000 0.0000 -0.0027 0.0085 ( 23.53%) 0.4851* B 11 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 0.7036 0.0572 -0.4321 0.0084 0.0000 0.0000 0.0417 0.0000 0.0000 -0.0175 0.0206 12. (1.82086) BD ( 2) N 5 - B 11 ( 88.21%) 0.9392* N 5 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 0.0042 0.0019 0.0000 0.0000 ( 11.79%) 0.3434* B 11 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 -0.0314 0.0000 -0.0477 0.0387 0.0000 0.0000 13. (1.98669) BD ( 1) B 7 - H 8 ( 45.97%) 0.6780* B 7 s( 37.48%)p 1.67( 62.45%)d 0.00( 0.07%) -0.0007 0.6121 0.0129 -0.0016 -0.6840 0.0233 0.3949 -0.0135 0.0000 0.0000 -0.0204 0.0000 0.0000 0.0118 -0.0098 ( 54.03%) 0.7350* H 8 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0166 -0.0096 0.0000 14. (1.98669) BD ( 1) B 9 - H 10 ( 45.97%) 0.6780* B 9 s( 37.48%)p 1.67( 62.45%)d 0.00( 0.07%) -0.0007 0.6121 0.0129 -0.0016 0.6840 -0.0233 0.3949 -0.0135 0.0000 0.0000 0.0204 0.0000 0.0000 0.0118 -0.0098 ( 54.03%) 0.7350* H 10 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 -0.0166 -0.0096 0.0000 15. (1.98669) BD ( 1) B 11 - H 12 ( 45.97%) 0.6780* B 11 s( 37.48%)p 1.67( 62.45%)d 0.00( 0.07%) -0.0007 0.6121 0.0129 -0.0016 0.0000 0.0000 -0.7898 0.0269 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0236 -0.0098 ( 54.03%) 0.7350* H 12 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0000 0.0192 0.0000 16. (1.99943) CR ( 1) N 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99943) CR ( 1) N 3 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 18. (1.99943) CR ( 1) N 5 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 19. (1.99917) CR ( 1) B 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 -0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99917) CR ( 1) B 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99917) CR ( 1) B 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00156) RY*( 1) N 1 s( 0.72%)p99.99( 92.48%)d 9.42( 6.80%) 0.0000 -0.0249 0.0790 -0.0186 0.0000 0.0000 0.0039 0.9617 0.0000 0.0000 0.0000 0.0000 0.0000 0.2607 0.0000 23. (0.00095) RY*( 2) N 1 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0000 0.0000 0.0009 0.9952 0.0000 0.0000 0.0000 0.0000 0.0978 0.0000 0.0000 0.0000 0.0000 24. (0.00010) RY*( 3) N 1 s( 81.10%)p 0.00( 0.12%)d 0.23( 18.78%) 0.0000 -0.0044 0.8799 0.1919 0.0000 0.0000 0.0050 0.0340 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3792 -0.2097 25. (0.00009) RY*( 4) N 1 s( 0.00%)p 1.00( 58.05%)d 0.72( 41.95%) 26. (0.00004) RY*( 5) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00003) RY*( 6) N 1 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 28. (0.00002) RY*( 7) N 1 s( 99.66%)p 0.00( 0.12%)d 0.00( 0.22%) 29. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 41.95%)d 1.38( 58.05%) 30. (0.00001) RY*( 9) N 1 s( 13.22%)p 0.55( 7.22%)d 6.02( 79.56%) 31. (0.00001) RY*(10) N 1 s( 5.37%)p 0.01( 0.04%)d17.61( 94.59%) 32. (0.00102) RY*( 1) H 2 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.0000 0.1194 0.0000 33. (0.00039) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 34. (0.00035) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 35. (0.00001) RY*( 4) H 2 s( 1.51%)p65.07( 98.49%) 36. (0.00156) RY*( 1) N 3 s( 0.72%)p99.99( 92.48%)d 9.42( 6.80%) 0.0000 -0.0249 0.0790 -0.0186 0.0034 0.8328 -0.0020 -0.4808 0.0000 0.0000 0.2258 0.0000 0.0000 -0.1304 0.0000 37. (0.00095) RY*( 2) N 3 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0000 0.0000 0.0005 0.4976 0.0008 0.8619 0.0000 0.0000 0.0489 0.0000 0.0000 0.0847 0.0000 38. (0.00010) RY*( 3) N 3 s( 81.10%)p 0.00( 0.12%)d 0.23( 18.78%) 0.0000 -0.0044 0.8799 0.1919 0.0044 0.0295 -0.0025 -0.0170 0.0000 0.0000 -0.3284 0.0000 0.0000 0.1896 -0.2097 39. (0.00009) RY*( 4) N 3 s( 0.00%)p 1.00( 58.05%)d 0.72( 41.95%) 40. (0.00004) RY*( 5) N 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 41. (0.00003) RY*( 6) N 3 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 42. (0.00002) RY*( 7) N 3 s( 99.67%)p 0.00( 0.11%)d 0.00( 0.22%) 43. (0.00000) RY*( 8) N 3 s( 0.00%)p 1.00( 41.95%)d 1.38( 58.05%) 44. (0.00001) RY*( 9) N 3 s( 13.26%)p 0.55( 7.23%)d 6.00( 79.51%) 45. (0.00001) RY*(10) N 3 s( 5.32%)p 0.01( 0.03%)d17.80( 94.65%) 46. (0.00102) RY*( 1) H 4 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.1034 -0.0597 0.0000 47. (0.00039) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 48. (0.00035) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5000 0.8660 0.0000 49. (0.00001) RY*( 4) H 4 s( 1.51%)p65.07( 98.49%) 50. (0.00156) RY*( 1) N 5 s( 0.72%)p99.99( 92.48%)d 9.42( 6.80%) 0.0000 -0.0249 0.0790 -0.0186 -0.0034 -0.8328 -0.0020 -0.4808 0.0000 0.0000 -0.2258 0.0000 0.0000 -0.1304 0.0000 51. (0.00095) RY*( 2) N 5 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0000 0.0000 -0.0005 -0.4976 0.0008 0.8619 0.0000 0.0000 -0.0489 0.0000 0.0000 0.0847 0.0000 52. (0.00010) RY*( 3) N 5 s( 81.10%)p 0.00( 0.12%)d 0.23( 18.78%) 0.0000 -0.0044 0.8799 0.1919 -0.0044 -0.0295 -0.0025 -0.0170 0.0000 0.0000 0.3284 0.0000 0.0000 0.1896 -0.2097 53. (0.00009) RY*( 4) N 5 s( 0.00%)p 1.00( 58.05%)d 0.72( 41.95%) 54. (0.00004) RY*( 5) N 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 55. (0.00003) RY*( 6) N 5 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 56. (0.00002) RY*( 7) N 5 s( 99.67%)p 0.00( 0.11%)d 0.00( 0.22%) 57. (0.00000) RY*( 8) N 5 s( 0.00%)p 1.00( 41.95%)d 1.38( 58.05%) 58. (0.00001) RY*( 9) N 5 s( 13.26%)p 0.55( 7.23%)d 6.00( 79.51%) 59. (0.00001) RY*(10) N 5 s( 5.32%)p 0.01( 0.03%)d17.80( 94.65%) 60. (0.00102) RY*( 1) H 6 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 -0.1034 -0.0597 0.0000 61. (0.00039) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 62. (0.00035) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 0.8660 0.0000 63. (0.00001) RY*( 4) H 6 s( 1.51%)p65.07( 98.49%) 64. (0.00332) RY*( 1) B 7 s( 0.11%)p99.99( 80.10%)d99.99( 19.79%) 0.0000 -0.0053 0.0132 0.0300 0.0349 0.7743 -0.0202 -0.4470 0.0000 0.0000 -0.3830 0.0000 0.0000 0.2211 -0.0479 65. (0.00272) RY*( 2) B 7 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 -0.0409 0.4983 -0.0709 0.8630 0.0000 0.0000 0.0068 0.0000 0.0000 0.0118 0.0000 66. (0.00202) RY*( 3) B 7 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 0.0000 -0.0476 0.0162 0.0000 0.5074 0.8602 0.0000 0.0000 67. (0.00072) RY*( 4) B 7 s( 86.70%)p 0.03( 3.03%)d 0.12( 10.28%) 0.0000 0.0145 0.9310 0.0055 0.0258 -0.1484 -0.0149 0.0857 0.0000 0.0000 -0.2764 0.0000 0.0000 0.1596 0.0306 68. (0.00042) RY*( 5) B 7 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0000 -0.0288 -0.0092 -0.0499 -0.0159 0.0000 0.0000 0.4991 0.0000 0.0000 0.8644 0.0000 69. (0.00021) RY*( 6) B 7 s( 86.78%)p 0.02( 1.83%)d 0.13( 11.39%) 0.0000 -0.0031 0.1348 0.9217 -0.0067 0.1169 0.0038 -0.0675 0.0000 0.0000 0.2921 0.0000 0.0000 -0.1686 0.0135 70. (0.00012) RY*( 7) B 7 s( 0.00%)p 1.00( 63.42%)d 0.58( 36.58%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.7963 0.0000 0.5143 -0.3183 0.0000 0.0000 71. (0.00000) RY*( 8) B 7 s( 26.25%)p 0.57( 15.01%)d 2.24( 58.74%) 72. (0.00000) RY*( 9) B 7 s( 0.00%)p 1.00( 36.71%)d 1.72( 63.29%) 73. (0.00001) RY*(10) B 7 s( 0.19%)p 1.20( 0.22%)d99.99( 99.59%) 74. (0.00026) RY*( 1) H 8 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 -0.0304 0.0176 0.0000 75. (0.00001) RY*( 2) H 8 s( 0.12%)p99.99( 99.88%) 76. (0.00001) RY*( 3) H 8 s( 0.04%)p99.99( 99.96%) 77. (0.00001) RY*( 4) H 8 s( 0.00%)p 1.00(100.00%) 78. (0.00332) RY*( 1) B 9 s( 0.11%)p99.99( 80.10%)d99.99( 19.79%) 0.0000 -0.0053 0.0132 0.0300 -0.0349 -0.7743 -0.0202 -0.4470 0.0000 0.0000 0.3830 0.0000 0.0000 0.2211 -0.0479 79. (0.00272) RY*( 2) B 9 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0409 -0.4983 -0.0709 0.8630 0.0000 0.0000 -0.0068 0.0000 0.0000 0.0118 0.0000 80. (0.00202) RY*( 3) B 9 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 0.0000 0.0476 -0.0162 0.0000 -0.4913 0.8696 0.0000 0.0000 81. (0.00072) RY*( 4) B 9 s( 86.70%)p 0.03( 3.03%)d 0.12( 10.28%) 0.0000 0.0145 0.9310 0.0055 -0.0258 0.1484 -0.0149 0.0857 0.0000 0.0000 0.2764 0.0000 0.0000 0.1596 0.0306 82. (0.00042) RY*( 5) B 9 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0000 0.0288 0.0092 -0.0499 -0.0159 0.0000 0.0000 -0.4991 0.0000 0.0000 0.8644 0.0000 83. (0.00021) RY*( 6) B 9 s( 86.78%)p 0.02( 1.83%)d 0.13( 11.39%) 0.0000 -0.0031 0.1348 0.9217 0.0067 -0.1169 0.0038 -0.0675 0.0000 0.0000 -0.2921 0.0000 0.0000 -0.1686 0.0135 84. (0.00012) RY*( 7) B 9 s( 0.00%)p 1.00( 63.42%)d 0.58( 36.58%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.7963 0.0000 -0.5328 -0.2863 0.0000 0.0000 85. (0.00000) RY*( 8) B 9 s( 26.25%)p 0.57( 15.01%)d 2.24( 58.74%) 86. (0.00000) RY*( 9) B 9 s( 0.00%)p 1.00( 36.71%)d 1.72( 63.29%) 87. (0.00001) RY*(10) B 9 s( 0.19%)p 1.20( 0.22%)d99.99( 99.59%) 88. (0.00026) RY*( 1) H 10 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0304 0.0176 0.0000 89. (0.00001) RY*( 2) H 10 s( 0.12%)p99.99( 99.88%) 90. (0.00001) RY*( 3) H 10 s( 0.04%)p99.99( 99.96%) 91. (0.00001) RY*( 4) H 10 s( 0.00%)p 1.00(100.00%) 92. (0.00332) RY*( 1) B 11 s( 0.11%)p99.99( 80.10%)d99.99( 19.79%) 0.0000 -0.0053 0.0132 0.0300 0.0000 0.0000 0.0403 0.8941 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4422 -0.0479 93. (0.00272) RY*( 2) B 11 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 -0.0819 0.9966 0.0000 0.0000 0.0000 0.0000 0.0136 0.0000 0.0000 0.0000 0.0000 94. (0.00202) RY*( 3) B 11 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 0.0000 0.0476 -0.0162 0.0000 0.9987 -0.0093 0.0000 0.0000 95. (0.00072) RY*( 4) B 11 s( 86.70%)p 0.03( 3.03%)d 0.12( 10.28%) 0.0000 0.0145 0.9310 0.0055 0.0000 0.0000 0.0298 -0.1714 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3191 0.0306 96. (0.00042) RY*( 5) B 11 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0000 -0.0576 -0.0184 0.0000 0.0000 0.0000 0.0000 0.9982 0.0000 0.0000 0.0000 0.0000 97. (0.00021) RY*( 6) B 11 s( 86.78%)p 0.02( 1.83%)d 0.13( 11.39%) 0.0000 -0.0031 0.1348 0.9217 0.0000 0.0000 -0.0077 0.1350 0.0000 0.0000 0.0000 0.0000 0.0000 0.3373 0.0135 98. (0.00012) RY*( 7) B 11 s( 0.00%)p 1.00( 63.42%)d 0.58( 36.58%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.7963 0.0000 0.0185 0.6046 0.0000 0.0000 99. (0.00000) RY*( 8) B 11 s( 0.00%)p 1.00( 36.71%)d 1.72( 63.29%) 100. (0.00000) RY*( 9) B 11 s( 26.26%)p 0.57( 14.97%)d 2.24( 58.77%) 101. (0.00001) RY*(10) B 11 s( 0.18%)p 1.48( 0.26%)d99.99( 99.56%) 102. (0.00026) RY*( 1) H 12 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0000 -0.0351 0.0000 103. (0.00001) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 104. (0.00001) RY*( 3) H 12 s( 0.16%)p99.99( 99.84%) 105. (0.00001) RY*( 4) H 12 s( 0.00%)p 1.00(100.00%) 106. (0.01236) BD*( 1) N 1 - H 2 ( 28.08%) 0.5299* N 1 s( 22.80%)p 3.38( 77.17%)d 0.00( 0.03%) 0.0002 -0.4774 0.0113 -0.0006 0.0000 0.0000 -0.8784 -0.0130 0.0000 0.0000 0.0000 0.0000 0.0000 0.0122 0.0119 ( 71.92%) -0.8480* H 2 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 0.0000 0.0295 0.0000 107. (0.01541) BD*( 1) N 1 - B 7 ( 23.53%) 0.4851* N 1 s( 38.56%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 0.6210 0.0043 -0.0001 -0.7071 0.0001 -0.3377 0.0159 0.0000 0.0000 0.0057 0.0000 0.0000 0.0044 -0.0085 ( 76.47%) -0.8745* B 7 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 0.7260 0.0213 0.3932 0.0538 0.0000 0.0000 0.0360 0.0000 0.0000 0.0274 -0.0206 108. (0.17646) BD*( 2) N 1 - B 7 ( 11.79%) 0.3434* N 1 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 0.0005 0.0046 0.0000 0.0000 ( 88.21%) -0.9392* B 7 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 0.0314 0.0000 -0.0573 -0.0220 0.0000 0.0000 109. (0.01541) BD*( 1) N 1 - B 9 ( 23.53%) 0.4851* N 1 s( 38.56%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 -0.6210 -0.0043 0.0001 -0.7071 0.0001 0.3377 -0.0159 0.0000 0.0000 0.0057 0.0000 0.0000 -0.0044 0.0085 ( 76.47%) -0.8745* B 9 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 0.7260 0.0213 -0.3932 -0.0538 0.0000 0.0000 0.0360 0.0000 0.0000 -0.0274 0.0206 110. (0.01236) BD*( 1) N 3 - H 4 ( 28.08%) 0.5299* N 3 s( 22.80%)p 3.38( 77.17%)d 0.00( 0.03%) 0.0002 -0.4774 0.0113 -0.0006 -0.7607 -0.0113 0.4392 0.0065 0.0000 0.0000 0.0105 0.0000 0.0000 -0.0061 0.0119 ( 71.92%) -0.8480* H 4 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 0.0256 -0.0148 0.0000 111. (0.01541) BD*( 1) N 3 - B 9 ( 23.53%) 0.4851* N 3 s( 38.56%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 -0.6210 -0.0043 0.0001 -0.0611 -0.0137 -0.7812 0.0080 0.0000 0.0000 -0.0010 0.0000 0.0000 0.0071 0.0085 ( 76.47%) -0.8745* B 9 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 0.0225 -0.0359 0.8254 0.0453 0.0000 0.0000 -0.0057 0.0000 0.0000 0.0448 0.0206 112. (0.17646) BD*( 2) N 3 - B 9 ( 11.79%) 0.3434* N 3 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 0.0037 -0.0027 0.0000 0.0000 ( 88.21%) -0.9392* B 9 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 0.0314 0.0000 0.0096 0.0607 0.0000 0.0000 113. (0.01541) BD*( 1) N 3 - B 11 ( 23.53%) 0.4851* N 3 s( 38.56%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 0.6210 0.0043 -0.0001 -0.6460 0.0138 -0.4435 -0.0079 0.0000 0.0000 0.0067 0.0000 0.0000 0.0027 -0.0085 ( 76.47%) -0.8745* B 11 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 0.7036 0.0572 0.4321 -0.0084 0.0000 0.0000 0.0417 0.0000 0.0000 0.0175 -0.0206 114. (0.01236) BD*( 1) N 5 - H 6 ( 28.08%) 0.5299* N 5 s( 22.80%)p 3.38( 77.17%)d 0.00( 0.03%) -0.0002 0.4774 -0.0113 0.0006 -0.7607 -0.0113 -0.4392 -0.0065 0.0000 0.0000 0.0105 0.0000 0.0000 0.0061 -0.0119 ( 71.92%) -0.8480* H 6 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 0.0256 0.0148 0.0000 115. (0.01541) BD*( 1) N 5 - B 7 ( 23.53%) 0.4851* N 5 s( 38.56%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 -0.6210 -0.0043 0.0001 0.0611 0.0137 -0.7812 0.0080 0.0000 0.0000 0.0010 0.0000 0.0000 0.0071 0.0085 ( 76.47%) -0.8745* B 7 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.0225 0.0359 0.8254 0.0453 0.0000 0.0000 0.0057 0.0000 0.0000 0.0448 0.0206 116. (0.01541) BD*( 1) N 5 - B 11 ( 23.53%) 0.4851* N 5 s( 38.56%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 0.6210 0.0043 -0.0001 0.6460 -0.0138 -0.4435 -0.0079 0.0000 0.0000 -0.0067 0.0000 0.0000 0.0027 -0.0085 ( 76.47%) -0.8745* B 11 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.7036 -0.0572 0.4321 -0.0084 0.0000 0.0000 -0.0417 0.0000 0.0000 0.0175 -0.0206 117. (0.17646) BD*( 2) N 5 - B 11 ( 11.79%) 0.3434* N 5 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 -0.0042 -0.0019 0.0000 0.0000 ( 88.21%) -0.9392* B 11 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 0.0314 0.0000 0.0477 -0.0387 0.0000 0.0000 118. (0.00614) BD*( 1) B 7 - H 8 ( 54.03%) 0.7350* B 7 s( 37.48%)p 1.67( 62.45%)d 0.00( 0.07%) -0.0007 0.6121 0.0129 -0.0016 -0.6840 0.0233 0.3949 -0.0135 0.0000 0.0000 -0.0204 0.0000 0.0000 0.0118 -0.0098 ( 45.97%) -0.6780* H 8 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0166 -0.0096 0.0000 119. (0.00614) BD*( 1) B 9 - H 10 ( 54.03%) 0.7350* B 9 s( 37.48%)p 1.67( 62.45%)d 0.00( 0.07%) -0.0007 0.6121 0.0129 -0.0016 0.6840 -0.0233 0.3949 -0.0135 0.0000 0.0000 0.0204 0.0000 0.0000 0.0118 -0.0098 ( 45.97%) -0.6780* H 10 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 -0.0166 -0.0096 0.0000 120. (0.00614) BD*( 1) B 11 - H 12 ( 54.03%) 0.7350* B 11 s( 37.48%)p 1.67( 62.45%)d 0.00( 0.07%) -0.0007 0.6121 0.0129 -0.0016 0.0000 0.0000 -0.7898 0.0269 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0236 -0.0098 ( 45.97%) -0.6780* H 12 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0000 0.0192 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) N 1 - B 7 90.0 208.5 90.0 204.5 4.1 90.0 30.9 2.3 3. BD ( 2) N 1 - B 7 90.0 208.5 0.0 0.0 90.0 0.0 0.0 90.0 4. BD ( 1) N 1 - B 9 90.0 331.5 90.0 335.5 4.1 90.0 149.1 2.3 6. BD ( 1) N 3 - B 9 90.0 88.5 90.0 84.5 4.1 90.0 270.9 2.3 7. BD ( 2) N 3 - B 9 90.0 88.5 0.0 0.0 90.0 0.0 0.0 90.0 8. BD ( 1) N 3 - B 11 90.0 211.5 90.0 215.5 4.1 90.0 29.1 2.3 10. BD ( 1) N 5 - B 7 90.0 91.5 90.0 95.5 4.1 90.0 269.1 2.3 11. BD ( 1) N 5 - B 11 90.0 328.5 90.0 324.5 4.1 90.0 150.9 2.3 12. BD ( 2) N 5 - B 11 90.0 328.5 0.0 0.0 90.0 0.0 0.0 90.0 108. BD*( 2) N 1 - B 7 90.0 208.5 0.0 0.0 90.0 0.0 0.0 90.0 112. BD*( 2) N 3 - B 9 90.0 88.5 0.0 0.0 90.0 0.0 0.0 90.0 117. BD*( 2) N 5 - B 11 90.0 328.5 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) N 1 - H 2 / 64. RY*( 1) B 7 0.90 1.53 0.033 1. BD ( 1) N 1 - H 2 / 78. RY*( 1) B 9 0.90 1.53 0.033 1. BD ( 1) N 1 - H 2 /107. BD*( 1) N 1 - B 7 1.13 1.12 0.032 1. BD ( 1) N 1 - H 2 /109. BD*( 1) N 1 - B 9 1.13 1.12 0.032 1. BD ( 1) N 1 - H 2 /111. BD*( 1) N 3 - B 9 1.83 1.12 0.040 1. BD ( 1) N 1 - H 2 /115. BD*( 1) N 5 - B 7 1.83 1.12 0.040 2. BD ( 1) N 1 - B 7 / 79. RY*( 2) B 9 1.29 1.12 0.034 2. BD ( 1) N 1 - B 7 /106. BD*( 1) N 1 - H 2 1.65 1.18 0.039 2. BD ( 1) N 1 - B 7 /109. BD*( 1) N 1 - B 9 5.02 1.19 0.069 2. BD ( 1) N 1 - B 7 /111. BD*( 1) N 3 - B 9 0.64 1.19 0.025 2. BD ( 1) N 1 - B 7 /114. BD*( 1) N 5 - H 6 1.90 1.18 0.042 2. BD ( 1) N 1 - B 7 /119. BD*( 1) B 9 - H 10 1.52 1.20 0.038 3. BD ( 2) N 1 - B 7 / 33. RY*( 2) H 2 0.74 2.54 0.040 3. BD ( 2) N 1 - B 7 / 80. RY*( 3) B 9 0.95 1.85 0.039 3. BD ( 2) N 1 - B 7 / 84. RY*( 7) B 9 1.18 1.08 0.033 3. BD ( 2) N 1 - B 7 /108. BD*( 2) N 1 - B 7 0.72 0.33 0.014 3. BD ( 2) N 1 - B 7 /112. BD*( 2) N 3 - B 9 37.58 0.33 0.100 4. BD ( 1) N 1 - B 9 / 65. RY*( 2) B 7 1.29 1.12 0.034 4. BD ( 1) N 1 - B 9 /106. BD*( 1) N 1 - H 2 1.65 1.18 0.039 4. BD ( 1) N 1 - B 9 /107. BD*( 1) N 1 - B 7 5.02 1.19 0.069 4. BD ( 1) N 1 - B 9 /110. BD*( 1) N 3 - H 4 1.90 1.18 0.042 4. BD ( 1) N 1 - B 9 /115. BD*( 1) N 5 - B 7 0.64 1.19 0.025 4. BD ( 1) N 1 - B 9 /118. BD*( 1) B 7 - H 8 1.52 1.20 0.038 5. BD ( 1) N 3 - H 4 / 78. RY*( 1) B 9 0.90 1.53 0.033 5. BD ( 1) N 3 - H 4 / 92. RY*( 1) B 11 0.90 1.53 0.033 5. BD ( 1) N 3 - H 4 /109. BD*( 1) N 1 - B 9 1.83 1.12 0.040 5. BD ( 1) N 3 - H 4 /111. BD*( 1) N 3 - B 9 1.13 1.12 0.032 5. BD ( 1) N 3 - H 4 /113. BD*( 1) N 3 - B 11 1.13 1.12 0.032 5. BD ( 1) N 3 - H 4 /116. BD*( 1) N 5 - B 11 1.83 1.12 0.040 6. BD ( 1) N 3 - B 9 / 93. RY*( 2) B 11 1.29 1.12 0.034 6. BD ( 1) N 3 - B 9 /106. BD*( 1) N 1 - H 2 1.90 1.18 0.042 6. BD ( 1) N 3 - B 9 /110. BD*( 1) N 3 - H 4 1.65 1.18 0.039 6. BD ( 1) N 3 - B 9 /113. BD*( 1) N 3 - B 11 5.02 1.19 0.069 6. BD ( 1) N 3 - B 9 /116. BD*( 1) N 5 - B 11 0.64 1.19 0.025 6. BD ( 1) N 3 - B 9 /120. BD*( 1) B 11 - H 12 1.52 1.20 0.038 7. BD ( 2) N 3 - B 9 / 47. RY*( 2) H 4 0.74 2.54 0.040 7. BD ( 2) N 3 - B 9 / 94. RY*( 3) B 11 0.95 1.85 0.039 7. BD ( 2) N 3 - B 9 / 98. RY*( 7) B 11 1.18 1.08 0.033 7. BD ( 2) N 3 - B 9 /112. BD*( 2) N 3 - B 9 0.72 0.33 0.014 7. BD ( 2) N 3 - B 9 /117. BD*( 2) N 5 - B 11 37.58 0.33 0.100 8. BD ( 1) N 3 - B 11 / 79. RY*( 2) B 9 1.29 1.12 0.034 8. BD ( 1) N 3 - B 11 /109. BD*( 1) N 1 - B 9 0.64 1.19 0.025 8. BD ( 1) N 3 - B 11 /110. BD*( 1) N 3 - H 4 1.65 1.18 0.039 8. BD ( 1) N 3 - B 11 /111. BD*( 1) N 3 - B 9 5.02 1.19 0.069 8. BD ( 1) N 3 - B 11 /114. BD*( 1) N 5 - H 6 1.90 1.18 0.042 8. BD ( 1) N 3 - B 11 /119. BD*( 1) B 9 - H 10 1.52 1.20 0.038 9. BD ( 1) N 5 - H 6 / 64. RY*( 1) B 7 0.90 1.53 0.033 9. BD ( 1) N 5 - H 6 / 92. RY*( 1) B 11 0.90 1.53 0.033 9. BD ( 1) N 5 - H 6 /107. BD*( 1) N 1 - B 7 1.83 1.12 0.040 9. BD ( 1) N 5 - H 6 /113. BD*( 1) N 3 - B 11 1.83 1.12 0.040 9. BD ( 1) N 5 - H 6 /115. BD*( 1) N 5 - B 7 1.13 1.12 0.032 9. BD ( 1) N 5 - H 6 /116. BD*( 1) N 5 - B 11 1.13 1.12 0.032 10. BD ( 1) N 5 - B 7 / 93. RY*( 2) B 11 1.29 1.12 0.034 10. BD ( 1) N 5 - B 7 /106. BD*( 1) N 1 - H 2 1.90 1.18 0.042 10. BD ( 1) N 5 - B 7 /113. BD*( 1) N 3 - B 11 0.64 1.19 0.025 10. BD ( 1) N 5 - B 7 /114. BD*( 1) N 5 - H 6 1.65 1.18 0.039 10. BD ( 1) N 5 - B 7 /116. BD*( 1) N 5 - B 11 5.02 1.19 0.069 10. BD ( 1) N 5 - B 7 /120. BD*( 1) B 11 - H 12 1.52 1.20 0.038 11. BD ( 1) N 5 - B 11 / 65. RY*( 2) B 7 1.29 1.12 0.034 11. BD ( 1) N 5 - B 11 /107. BD*( 1) N 1 - B 7 0.64 1.19 0.025 11. BD ( 1) N 5 - B 11 /110. BD*( 1) N 3 - H 4 1.90 1.18 0.042 11. BD ( 1) N 5 - B 11 /114. BD*( 1) N 5 - H 6 1.65 1.18 0.039 11. BD ( 1) N 5 - B 11 /115. BD*( 1) N 5 - B 7 5.02 1.19 0.069 11. BD ( 1) N 5 - B 11 /118. BD*( 1) B 7 - H 8 1.52 1.20 0.038 12. BD ( 2) N 5 - B 11 / 61. RY*( 2) H 6 0.74 2.54 0.040 12. BD ( 2) N 5 - B 11 / 66. RY*( 3) B 7 0.95 1.85 0.039 12. BD ( 2) N 5 - B 11 / 70. RY*( 7) B 7 1.18 1.08 0.033 12. BD ( 2) N 5 - B 11 /108. BD*( 2) N 1 - B 7 37.58 0.33 0.100 12. BD ( 2) N 5 - B 11 /117. BD*( 2) N 5 - B 11 0.72 0.33 0.014 13. BD ( 1) B 7 - H 8 / 22. RY*( 1) N 1 0.70 1.88 0.032 13. BD ( 1) B 7 - H 8 / 50. RY*( 1) N 5 0.70 1.88 0.032 13. BD ( 1) B 7 - H 8 /109. BD*( 1) N 1 - B 9 3.39 0.91 0.050 13. BD ( 1) B 7 - H 8 /116. BD*( 1) N 5 - B 11 3.39 0.91 0.050 14. BD ( 1) B 9 - H 10 / 22. RY*( 1) N 1 0.70 1.88 0.032 14. BD ( 1) B 9 - H 10 / 36. RY*( 1) N 3 0.70 1.88 0.032 14. BD ( 1) B 9 - H 10 /107. BD*( 1) N 1 - B 7 3.39 0.91 0.050 14. BD ( 1) B 9 - H 10 /113. BD*( 1) N 3 - B 11 3.39 0.91 0.050 15. BD ( 1) B 11 - H 12 / 36. RY*( 1) N 3 0.70 1.88 0.032 15. BD ( 1) B 11 - H 12 / 50. RY*( 1) N 5 0.70 1.88 0.032 15. BD ( 1) B 11 - H 12 /111. BD*( 1) N 3 - B 9 3.39 0.91 0.050 15. BD ( 1) B 11 - H 12 /115. BD*( 1) N 5 - B 7 3.39 0.91 0.050 16. CR ( 1) N 1 / 65. RY*( 2) B 7 1.82 14.56 0.145 16. CR ( 1) N 1 / 79. RY*( 2) B 9 1.82 14.56 0.145 16. CR ( 1) N 1 /107. BD*( 1) N 1 - B 7 0.75 14.64 0.094 16. CR ( 1) N 1 /109. BD*( 1) N 1 - B 9 0.75 14.64 0.094 17. CR ( 1) N 3 / 79. RY*( 2) B 9 1.82 14.56 0.145 17. CR ( 1) N 3 / 93. RY*( 2) B 11 1.82 14.56 0.145 17. CR ( 1) N 3 /111. BD*( 1) N 3 - B 9 0.75 14.64 0.094 17. CR ( 1) N 3 /113. BD*( 1) N 3 - B 11 0.75 14.64 0.094 18. CR ( 1) N 5 / 65. RY*( 2) B 7 1.82 14.56 0.145 18. CR ( 1) N 5 / 93. RY*( 2) B 11 1.82 14.56 0.145 18. CR ( 1) N 5 /115. BD*( 1) N 5 - B 7 0.75 14.64 0.094 18. CR ( 1) N 5 /116. BD*( 1) N 5 - B 11 0.75 14.64 0.094 19. CR ( 1) B 7 /106. BD*( 1) N 1 - H 2 0.95 7.14 0.074 19. CR ( 1) B 7 /109. BD*( 1) N 1 - B 9 2.03 7.16 0.108 19. CR ( 1) B 7 /114. BD*( 1) N 5 - H 6 0.95 7.14 0.074 19. CR ( 1) B 7 /116. BD*( 1) N 5 - B 11 2.03 7.16 0.108 20. CR ( 1) B 9 /106. BD*( 1) N 1 - H 2 0.95 7.14 0.074 20. CR ( 1) B 9 /107. BD*( 1) N 1 - B 7 2.03 7.16 0.108 20. CR ( 1) B 9 /110. BD*( 1) N 3 - H 4 0.95 7.14 0.074 20. CR ( 1) B 9 /113. BD*( 1) N 3 - B 11 2.03 7.16 0.108 21. CR ( 1) B 11 /110. BD*( 1) N 3 - H 4 0.95 7.14 0.074 21. CR ( 1) B 11 /111. BD*( 1) N 3 - B 9 2.03 7.16 0.108 21. CR ( 1) B 11 /114. BD*( 1) N 5 - H 6 0.95 7.14 0.074 21. CR ( 1) B 11 /115. BD*( 1) N 5 - B 7 2.03 7.16 0.108 108. BD*( 2) N 1 - B 7 / 66. RY*( 3) B 7 0.52 1.51 0.084 108. BD*( 2) N 1 - B 7 / 70. RY*( 7) B 7 1.61 0.75 0.104 112. BD*( 2) N 3 - B 9 / 80. RY*( 3) B 9 0.52 1.51 0.084 112. BD*( 2) N 3 - B 9 / 84. RY*( 7) B 9 1.61 0.75 0.104 117. BD*( 2) N 5 - B 11 / 94. RY*( 3) B 11 0.52 1.51 0.084 117. BD*( 2) N 5 - B 11 / 98. RY*( 7) B 11 1.61 0.75 0.104 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6B3N3) 1. BD ( 1) N 1 - H 2 1.98493 -0.61474 111(v),115(v),107(g),109(g) 64(v),78(v) 2. BD ( 1) N 1 - B 7 1.98436 -0.68891 109(g),114(v),106(g),119(v) 79(v),111(v) 3. BD ( 2) N 1 - B 7 1.82086 -0.27143 112(v),84(v),80(v),33(v) 108(g) 4. BD ( 1) N 1 - B 9 1.98436 -0.68891 107(g),110(v),106(g),118(v) 65(v),115(v) 5. BD ( 1) N 3 - H 4 1.98493 -0.61474 109(v),116(v),111(g),113(g) 78(v),92(v) 6. BD ( 1) N 3 - B 9 1.98436 -0.68891 113(g),106(v),110(g),120(v) 93(v),116(v) 7. BD ( 2) N 3 - B 9 1.82086 -0.27143 117(v),98(v),94(v),47(v) 112(g) 8. BD ( 1) N 3 - B 11 1.98436 -0.68891 111(g),114(v),110(g),119(v) 79(v),109(v) 9. BD ( 1) N 5 - H 6 1.98493 -0.61474 107(v),113(v),115(g),116(g) 64(v),92(v) 10. BD ( 1) N 5 - B 7 1.98436 -0.68891 116(g),106(v),114(g),120(v) 93(v),113(v) 11. BD ( 1) N 5 - B 11 1.98436 -0.68891 115(g),110(v),114(g),118(v) 65(v),107(v) 12. BD ( 2) N 5 - B 11 1.82086 -0.27143 108(v),70(v),66(v),61(v) 117(g) 13. BD ( 1) B 7 - H 8 1.98669 -0.40391 109(v),116(v),22(v),50(v) 14. BD ( 1) B 9 - H 10 1.98669 -0.40391 107(v),113(v),22(v),36(v) 15. BD ( 1) B 11 - H 12 1.98669 -0.40391 111(v),115(v),36(v),50(v) 16. CR ( 1) N 1 1.99943 -14.13079 65(v),79(v),107(g),109(g) 17. CR ( 1) N 3 1.99943 -14.13079 79(v),93(v),111(g),113(g) 18. CR ( 1) N 5 1.99943 -14.13079 65(v),93(v),115(g),116(g) 19. CR ( 1) B 7 1.99917 -6.65228 109(v),116(v),106(v),114(v) 20. CR ( 1) B 9 1.99917 -6.65228 107(v),113(v),106(v),110(v) 21. CR ( 1) B 11 1.99917 -6.65228 111(v),115(v),110(v),114(v) 22. RY*( 1) N 1 0.00156 1.47247 23. RY*( 2) N 1 0.00095 1.19068 24. RY*( 3) N 1 0.00010 2.12555 25. RY*( 4) N 1 0.00009 1.25335 26. RY*( 5) N 1 0.00004 1.98363 27. RY*( 6) N 1 0.00003 2.50533 28. RY*( 7) N 1 0.00002 3.44131 29. RY*( 8) N 1 0.00000 1.51074 30. RY*( 9) N 1 0.00001 2.49555 31. RY*( 10) N 1 0.00001 2.22042 32. RY*( 1) H 2 0.00102 0.69907 33. RY*( 2) H 2 0.00039 2.26817 34. RY*( 3) H 2 0.00035 2.51102 35. RY*( 4) H 2 0.00001 3.01275 36. RY*( 1) N 3 0.00156 1.47247 37. RY*( 2) N 3 0.00095 1.19068 38. RY*( 3) N 3 0.00010 2.12555 39. RY*( 4) N 3 0.00009 1.25335 40. RY*( 5) N 3 0.00004 1.98363 41. RY*( 6) N 3 0.00003 2.50533 42. RY*( 7) N 3 0.00002 3.44480 43. RY*( 8) N 3 0.00000 1.51074 44. RY*( 9) N 3 0.00001 2.49083 45. RY*( 10) N 3 0.00001 2.22165 46. RY*( 1) H 4 0.00102 0.69907 47. RY*( 2) H 4 0.00039 2.26817 48. RY*( 3) H 4 0.00035 2.51102 49. RY*( 4) H 4 0.00001 3.01275 50. RY*( 1) N 5 0.00156 1.47247 51. RY*( 2) N 5 0.00095 1.19068 52. RY*( 3) N 5 0.00010 2.12555 53. RY*( 4) N 5 0.00009 1.25335 54. RY*( 5) N 5 0.00004 1.98363 55. RY*( 6) N 5 0.00003 2.50533 56. RY*( 7) N 5 0.00002 3.44480 57. RY*( 8) N 5 0.00000 1.51074 58. RY*( 9) N 5 0.00001 2.49083 59. RY*( 10) N 5 0.00001 2.22165 60. RY*( 1) H 6 0.00102 0.69907 61. RY*( 2) H 6 0.00039 2.26817 62. RY*( 3) H 6 0.00035 2.51102 63. RY*( 4) H 6 0.00001 3.01275 64. RY*( 1) B 7 0.00332 0.91873 65. RY*( 2) B 7 0.00272 0.42623 66. RY*( 3) B 7 0.00202 1.57590 67. RY*( 4) B 7 0.00072 0.92364 68. RY*( 5) B 7 0.00042 2.00946 69. RY*( 6) B 7 0.00021 2.78035 70. RY*( 7) B 7 0.00012 0.80881 71. RY*( 8) B 7 0.00000 2.16536 72. RY*( 9) B 7 0.00000 1.14603 73. RY*( 10) B 7 0.00001 1.89167 74. RY*( 1) H 8 0.00026 0.73518 75. RY*( 2) H 8 0.00001 2.82216 76. RY*( 3) H 8 0.00001 2.54026 77. RY*( 4) H 8 0.00001 2.22599 78. RY*( 1) B 9 0.00332 0.91873 79. RY*( 2) B 9 0.00272 0.42623 80. RY*( 3) B 9 0.00202 1.57590 81. RY*( 4) B 9 0.00072 0.92364 82. RY*( 5) B 9 0.00042 2.00946 83. RY*( 6) B 9 0.00021 2.78035 84. RY*( 7) B 9 0.00012 0.80881 85. RY*( 8) B 9 0.00000 2.16536 86. RY*( 9) B 9 0.00000 1.14603 87. RY*( 10) B 9 0.00001 1.89167 88. RY*( 1) H 10 0.00026 0.73518 89. RY*( 2) H 10 0.00001 2.82216 90. RY*( 3) H 10 0.00001 2.54026 91. RY*( 4) H 10 0.00001 2.22599 92. RY*( 1) B 11 0.00332 0.91873 93. RY*( 2) B 11 0.00272 0.42623 94. RY*( 3) B 11 0.00202 1.57590 95. RY*( 4) B 11 0.00072 0.92364 96. RY*( 5) B 11 0.00042 2.00946 97. RY*( 6) B 11 0.00021 2.78035 98. RY*( 7) B 11 0.00012 0.80881 99. RY*( 8) B 11 0.00000 1.14603 100. RY*( 9) B 11 0.00000 2.16771 101. RY*( 10) B 11 0.00001 1.88932 102. RY*( 1) H 12 0.00026 0.73518 103. RY*( 2) H 12 0.00001 2.39949 104. RY*( 3) H 12 0.00001 2.96294 105. RY*( 4) H 12 0.00001 2.22599 106. BD*( 1) N 1 - H 2 0.01236 0.49146 107. BD*( 1) N 1 - B 7 0.01541 0.50571 108. BD*( 2) N 1 - B 7 0.17646 0.06335 117(v),112(v),70(g),66(g) 109. BD*( 1) N 1 - B 9 0.01541 0.50571 110. BD*( 1) N 3 - H 4 0.01236 0.49146 111. BD*( 1) N 3 - B 9 0.01541 0.50571 112. BD*( 2) N 3 - B 9 0.17646 0.06335 117(v),108(v),84(g),80(g) 113. BD*( 1) N 3 - B 11 0.01541 0.50571 114. BD*( 1) N 5 - H 6 0.01236 0.49146 115. BD*( 1) N 5 - B 7 0.01541 0.50571 116. BD*( 1) N 5 - B 11 0.01541 0.50571 117. BD*( 2) N 5 - B 11 0.17646 0.06335 112(v),108(v),98(g),94(g) 118. BD*( 1) B 7 - H 8 0.00614 0.50966 119. BD*( 1) B 9 - H 10 0.00614 0.50966 120. BD*( 1) B 11 - H 12 0.00614 0.50966 ------------------------------- Total Lewis 41.27938 ( 98.2842%) Valence non-Lewis 0.67735 ( 1.6127%) Rydberg non-Lewis 0.04328 ( 0.1030%) ------------------------------- Total unit 1 42.00000 (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 --- -19.1120 -18.9954 -16.6814 -0.0108 -0.0097 0.0525 Low frequencies --- 288.5630 288.5716 403.7581 Diagonal vibrational polarizability: 7.3519349 7.3508804 14.1827761 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 E" E" A2" Frequencies -- 288.5624 288.5711 403.7581 Red. masses -- 2.9303 2.9303 1.9276 Frc consts -- 0.1438 0.1438 0.1851 IR Inten -- 0.0000 0.0000 23.8658 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.24 0.00 0.00 -0.06 0.00 0.00 0.13 2 1 0.00 0.00 0.26 0.00 0.00 -0.07 0.00 0.00 -0.16 3 7 0.00 0.00 -0.06 0.00 0.00 0.24 0.00 0.00 0.13 4 1 0.00 0.00 -0.07 0.00 0.00 0.26 0.00 0.00 -0.16 5 7 0.00 0.00 -0.17 0.00 0.00 -0.17 0.00 0.00 0.13 6 1 0.00 0.00 -0.19 0.00 0.00 -0.19 0.00 0.00 -0.16 7 5 0.00 0.00 -0.06 0.00 0.00 0.22 0.00 0.00 -0.10 8 1 0.00 0.00 -0.18 0.00 0.00 0.67 0.00 0.00 -0.53 9 5 0.00 0.00 -0.16 0.00 0.00 -0.16 0.00 0.00 -0.10 10 1 0.00 0.00 -0.49 0.00 0.00 -0.49 0.00 0.00 -0.53 11 5 0.00 0.00 0.22 0.00 0.00 -0.06 0.00 0.00 -0.10 12 1 0.00 0.00 0.67 0.00 0.00 -0.18 0.00 0.00 -0.53 4 5 6 E' E' E" Frequencies -- 524.9238 524.9266 708.8759 Red. masses -- 6.4509 6.4509 1.1573 Frc consts -- 1.0473 1.0473 0.3426 IR Inten -- 0.6276 0.6283 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 -0.05 0.35 0.00 -0.17 -0.09 0.00 0.00 0.00 -0.07 2 1 0.05 0.35 0.00 0.17 -0.09 0.00 0.00 0.00 0.77 3 7 -0.17 -0.10 0.00 0.28 -0.22 0.00 0.00 0.00 0.02 4 1 0.01 0.20 0.00 0.32 -0.13 0.00 0.00 0.00 -0.21 5 7 0.29 0.02 0.00 0.16 0.24 0.00 0.00 0.00 0.05 6 1 0.16 0.24 0.00 0.28 0.02 0.00 0.00 0.00 -0.57 7 5 0.14 0.06 0.00 -0.28 0.20 0.00 0.00 0.00 -0.01 8 1 -0.04 -0.26 0.00 -0.33 0.12 0.00 0.00 0.00 0.03 9 5 -0.27 -0.05 0.00 -0.17 -0.21 0.00 0.00 0.00 -0.04 10 1 -0.13 -0.28 0.00 -0.31 0.03 0.00 0.00 0.00 0.09 11 5 0.03 -0.35 0.00 0.13 0.09 0.00 0.00 0.00 0.05 12 1 -0.07 -0.34 0.00 -0.24 0.09 0.00 0.00 0.00 -0.13 7 8 9 E" A2" A1' Frequencies -- 708.8766 730.9974 864.9068 Red. masses -- 1.1573 1.2622 7.4104 Frc consts -- 0.3426 0.3974 3.2661 IR Inten -- 0.0000 60.0214 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.41 0.00 2 1 0.00 0.00 -0.21 0.00 0.00 0.56 0.00 0.41 0.00 3 7 0.00 0.00 -0.07 0.00 0.00 0.02 0.35 -0.20 0.00 4 1 0.00 0.00 0.77 0.00 0.00 0.56 0.36 -0.21 0.00 5 7 0.00 0.00 0.05 0.00 0.00 0.02 -0.35 -0.20 0.00 6 1 0.00 0.00 -0.57 0.00 0.00 0.56 -0.36 -0.21 0.00 7 5 0.00 0.00 0.05 0.00 0.00 -0.09 0.00 0.00 0.00 8 1 0.00 0.00 -0.13 0.00 0.00 0.08 -0.02 0.01 0.00 9 5 0.00 0.00 -0.04 0.00 0.00 -0.09 0.00 0.00 0.00 10 1 0.00 0.00 0.09 0.00 0.00 0.08 0.02 0.01 0.00 11 5 0.00 0.00 -0.01 0.00 0.00 -0.09 0.00 -0.01 0.00 12 1 0.00 0.00 0.03 0.00 0.00 0.08 0.00 -0.02 0.00 10 11 12 E" E" A2" Frequencies -- 927.8167 927.8169 937.0609 Red. masses -- 1.4786 1.4786 1.4542 Frc consts -- 0.7499 0.7499 0.7523 IR Inten -- 0.0000 0.0000 235.5891 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.01 0.00 0.00 -0.05 0.00 0.00 0.06 2 1 0.00 0.00 0.05 0.00 0.00 0.18 0.00 0.00 -0.28 3 7 0.00 0.00 0.05 0.00 0.00 0.01 0.00 0.00 0.06 4 1 0.00 0.00 -0.18 0.00 0.00 -0.05 0.00 0.00 -0.28 5 7 0.00 0.00 -0.04 0.00 0.00 0.04 0.00 0.00 0.06 6 1 0.00 0.00 0.13 0.00 0.00 -0.13 0.00 0.00 -0.28 7 5 0.00 0.00 0.16 0.00 0.00 0.04 0.00 0.00 -0.10 8 1 0.00 0.00 -0.75 0.00 0.00 -0.20 0.00 0.00 0.49 9 5 0.00 0.00 -0.12 0.00 0.00 0.12 0.00 0.00 -0.10 10 1 0.00 0.00 0.55 0.00 0.00 -0.55 0.00 0.00 0.49 11 5 0.00 0.00 -0.04 0.00 0.00 -0.16 0.00 0.00 -0.10 12 1 0.00 0.00 0.20 0.00 0.00 0.75 0.00 0.00 0.49 13 14 15 ?A ?A ?A Frequencies -- 944.9867 944.9892 945.3229 Red. masses -- 1.6450 1.6450 5.7203 Frc consts -- 0.8655 0.8655 3.0118 IR Inten -- 0.0045 0.0044 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 -0.05 -0.02 0.00 0.01 -0.09 0.00 0.00 0.01 0.00 2 1 -0.31 -0.02 0.00 0.08 -0.09 0.00 0.00 -0.01 0.00 3 7 0.07 -0.05 0.00 0.04 0.03 0.00 0.01 0.00 0.00 4 1 0.04 -0.12 0.00 0.18 0.26 0.00 -0.01 0.01 0.00 5 7 0.04 0.06 0.00 -0.07 0.00 0.00 -0.01 0.00 0.00 6 1 -0.06 0.23 0.00 -0.17 0.16 0.00 0.01 0.01 0.00 7 5 0.10 -0.09 0.00 0.08 0.08 0.00 0.34 -0.20 0.00 8 1 0.02 -0.22 0.00 0.37 0.57 0.00 0.37 -0.21 0.00 9 5 0.04 0.11 0.00 -0.12 0.02 0.00 -0.34 -0.20 0.00 10 1 -0.16 0.48 0.00 -0.33 0.38 0.00 -0.37 -0.20 0.00 11 5 -0.11 -0.04 0.00 0.03 -0.13 0.00 0.00 0.39 0.00 12 1 -0.68 -0.04 0.00 0.18 -0.13 0.00 0.00 0.42 0.00 16 17 18 A2' E' E' Frequencies -- 1052.1212 1081.0405 1081.0431 Red. masses -- 1.0304 1.2587 1.2587 Frc consts -- 0.6721 0.8666 0.8666 IR Inten -- 0.0000 0.2197 0.2195 Atom AN X Y Z X Y Z X Y Z 1 7 -0.02 0.00 0.00 0.09 0.01 0.00 0.02 -0.03 0.00 2 1 -0.30 0.00 0.00 0.60 0.01 0.00 0.16 -0.04 0.00 3 7 0.01 0.02 0.00 -0.02 0.04 0.00 0.05 0.07 0.00 4 1 0.15 0.26 0.00 0.05 0.16 0.00 0.31 0.51 0.00 5 7 0.01 -0.02 0.00 0.01 -0.07 0.00 -0.06 0.05 0.00 6 1 0.15 -0.26 0.00 0.20 -0.39 0.00 -0.24 0.37 0.00 7 5 0.00 -0.01 0.00 -0.05 0.02 0.00 0.00 -0.03 0.00 8 1 0.25 0.43 0.00 -0.11 -0.09 0.00 -0.24 -0.44 0.00 9 5 0.00 0.01 0.00 -0.04 0.00 0.00 -0.02 -0.03 0.00 10 1 0.25 -0.43 0.00 -0.21 0.30 0.00 0.15 -0.34 0.00 11 5 0.01 0.00 0.00 -0.02 0.01 0.00 -0.01 -0.05 0.00 12 1 -0.49 0.00 0.00 -0.50 0.01 0.00 -0.13 -0.05 0.00 19 20 21 A2' A2' E' Frequencies -- 1246.6924 1314.3638 1400.6382 Red. masses -- 4.2545 1.4788 1.9478 Frc consts -- 3.8960 1.5052 2.2514 IR Inten -- 0.0000 0.0000 10.5642 Atom AN X Y Z X Y Z X Y Z 1 7 -0.14 0.00 0.00 -0.11 0.00 0.00 0.07 0.02 0.00 2 1 -0.39 0.00 0.00 0.51 0.00 0.00 -0.59 0.02 0.00 3 7 0.07 0.12 0.00 0.05 0.09 0.00 -0.06 0.06 0.00 4 1 0.19 0.34 0.00 -0.26 -0.44 0.00 -0.15 -0.09 0.00 5 7 0.07 -0.12 0.00 0.05 -0.09 0.00 -0.02 -0.07 0.00 6 1 0.19 -0.34 0.00 -0.26 0.44 0.00 -0.27 0.34 0.00 7 5 0.14 0.25 0.00 0.01 0.01 0.00 -0.04 0.08 0.00 8 1 -0.14 -0.25 0.00 0.12 0.21 0.00 -0.15 -0.05 0.00 9 5 0.14 -0.25 0.00 0.01 -0.01 0.00 0.03 -0.15 0.00 10 1 -0.14 0.25 0.00 0.12 -0.21 0.00 -0.23 0.25 0.00 11 5 -0.28 0.00 0.00 -0.02 0.00 0.00 0.20 0.02 0.00 12 1 0.28 0.00 0.00 -0.24 0.00 0.00 -0.45 0.03 0.00 22 23 24 E' E' E' Frequencies -- 1400.6490 1493.2023 1493.2030 Red. masses -- 1.9478 4.2514 4.2516 Frc consts -- 2.2514 5.5850 5.5852 IR Inten -- 10.5517 494.2704 494.2286 Atom AN X Y Z X Y Z X Y Z 1 7 0.02 -0.08 0.00 0.27 -0.02 0.00 0.07 0.09 0.00 2 1 -0.16 -0.09 0.00 -0.59 -0.02 0.00 -0.16 0.09 0.00 3 7 0.05 0.05 0.00 0.12 0.02 0.00 0.12 0.25 0.00 4 1 -0.27 -0.52 0.00 0.00 -0.18 0.00 -0.31 -0.49 0.00 5 7 -0.08 0.02 0.00 0.16 -0.14 0.00 -0.04 0.21 0.00 6 1 0.16 -0.41 0.00 -0.16 0.40 0.00 0.27 -0.34 0.00 7 5 0.11 0.16 0.00 -0.18 0.02 0.00 -0.09 -0.24 0.00 8 1 -0.20 -0.40 0.00 -0.13 0.15 0.00 0.16 0.18 0.00 9 5 -0.12 0.10 0.00 -0.20 0.10 0.00 -0.01 -0.22 0.00 10 1 0.10 -0.32 0.00 -0.03 -0.22 0.00 -0.21 0.08 0.00 11 5 0.05 -0.07 0.00 -0.26 0.04 0.00 -0.07 -0.17 0.00 12 1 -0.12 -0.10 0.00 0.24 0.05 0.00 0.06 -0.19 0.00 25 26 27 E' E' A1' Frequencies -- 2640.7205 2640.7224 2650.6448 Red. masses -- 1.0987 1.0987 1.1010 Frc consts -- 4.5142 4.5142 4.5574 IR Inten -- 283.6281 283.5608 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 3 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.01 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.01 0.01 0.00 0.00 0.01 0.00 0.01 0.00 0.00 7 5 -0.06 0.04 0.00 -0.02 0.01 0.00 0.05 -0.03 0.00 8 1 0.68 -0.39 0.00 0.18 -0.10 0.00 -0.50 0.29 0.00 9 5 -0.05 -0.03 0.00 0.05 0.03 0.00 -0.05 -0.03 0.00 10 1 0.50 0.29 0.00 -0.50 -0.29 0.00 0.50 0.29 0.00 11 5 0.00 0.02 0.00 0.00 0.08 0.00 0.00 0.06 0.00 12 1 0.00 -0.21 0.00 0.00 -0.78 0.00 0.00 -0.57 0.00 28 29 30 A1' E' E' Frequencies -- 3641.8777 3643.7051 3643.7051 Red. masses -- 1.0768 1.0761 1.0761 Frc consts -- 8.4147 8.4178 8.4178 IR Inten -- 0.0000 39.5707 39.5668 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.04 0.00 0.00 0.02 0.00 0.00 -0.06 0.00 2 1 0.00 0.58 0.00 0.00 -0.21 0.00 0.00 0.79 0.00 3 7 -0.04 0.02 0.00 -0.05 0.03 0.00 0.01 -0.01 0.00 4 1 0.50 -0.29 0.00 0.68 -0.39 0.00 -0.18 0.10 0.00 5 7 0.04 0.02 0.00 -0.04 -0.02 0.00 -0.04 -0.02 0.00 6 1 -0.50 -0.29 0.00 0.50 0.29 0.00 0.50 0.29 0.00 7 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 7 and mass 14.00307 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 7 and mass 14.00307 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 1 and mass 1.00783 Atom 9 has atomic number 5 and mass 11.00931 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 5 and mass 11.00931 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 81.08409 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 342.38093 342.38093 684.76187 X -0.50000 0.86603 0.00000 Y 0.86603 0.50000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 6. Rotational temperatures (Kelvin) 0.25297 0.25297 0.12649 Rotational constants (GHZ): 5.27115 5.27115 2.63557 Zero-point vibrational energy 245813.0 (Joules/Mol) 58.75071 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 415.18 415.19 580.92 755.25 755.25 (Kelvin) 1019.91 1019.91 1051.74 1244.41 1334.92 1334.92 1348.22 1359.62 1359.63 1360.11 1513.77 1555.37 1555.38 1793.71 1891.07 2015.20 2015.22 2148.38 2148.38 3799.40 3799.41 3813.68 5239.84 5242.47 5242.47 Zero-point correction= 0.093625 (Hartree/Particle) Thermal correction to Energy= 0.098840 Thermal correction to Enthalpy= 0.099784 Thermal correction to Gibbs Free Energy= 0.067188 Sum of electronic and zero-point Energies= -242.590956 Sum of electronic and thermal Energies= -242.585742 Sum of electronic and thermal Enthalpies= -242.584797 Sum of electronic and thermal Free Energies= -242.617394 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 62.023 20.452 68.605 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.093 Rotational 0.889 2.981 22.327 Vibrational 60.246 14.490 7.185 Vibration 1 0.685 1.695 1.482 Vibration 2 0.685 1.695 1.482 Vibration 3 0.769 1.462 0.949 Vibration 4 0.880 1.195 0.599 Vibration 5 0.880 1.195 0.599 Q Log10(Q) Ln(Q) Total Bot 0.124701D-30 -30.904130 -71.159389 Total V=0 0.144674D+13 12.160389 28.000331 Vib (Bot) 0.257061D-42 -42.589963 -98.067014 Vib (Bot) 1 0.663229D+00 -0.178337 -0.410635 Vib (Bot) 2 0.663206D+00 -0.178352 -0.410670 Vib (Bot) 3 0.440226D+00 -0.356324 -0.820467 Vib (Bot) 4 0.306109D+00 -0.514124 -1.183814 Vib (Bot) 5 0.306107D+00 -0.514127 -1.183822 Vib (V=0) 0.298233D+01 0.474556 1.092706 Vib (V=0) 1 0.133059D+01 0.124043 0.285619 Vib (V=0) 2 0.133057D+01 0.124037 0.285605 Vib (V=0) 3 0.116618D+01 0.066766 0.153735 Vib (V=0) 4 0.108626D+01 0.035934 0.082742 Vib (V=0) 5 0.108626D+01 0.035934 0.082741 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.286985D+08 7.457859 17.172354 Rotational 0.169034D+05 4.227975 9.735271 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000403355 0.000000000 2 1 0.000000000 0.000041279 0.000000000 3 7 -0.000349315 -0.000201677 0.000000000 4 1 -0.000035748 -0.000020639 0.000000000 5 7 0.000349315 -0.000201677 0.000000000 6 1 0.000035748 -0.000020639 0.000000000 7 5 -0.000032313 -0.000018656 0.000000000 8 1 0.000058916 0.000034015 0.000000000 9 5 0.000032313 -0.000018656 0.000000000 10 1 -0.000058916 0.000034015 0.000000000 11 5 0.000000000 0.000037312 0.000000000 12 1 0.000000000 -0.000068030 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000403355 RMS 0.000119170 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 --- 0.00856 0.00857 0.01375 0.02644 0.03931 Eigenvalues --- 0.03931 0.04351 0.04706 0.04706 0.05460 Eigenvalues --- 0.05460 0.08140 0.08140 0.13854 0.16546 Eigenvalues --- 0.16546 0.17015 0.17482 0.22351 0.32885 Eigenvalues --- 0.32885 0.60054 0.60055 0.71567 0.74398 Eigenvalues --- 0.99932 0.99933 1.15203 1.15204 1.15418 Angle between quadratic step and forces= 40.23 degrees. ClnCor: largest displacement from symmetrization is 4.84D-09 for atom 12. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 4.53D-15 for atom 12. TrRot= 0.000000 0.000000 0.000000 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 2.66244 0.00040 0.00000 0.00105 0.00105 2.66349 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 4.57046 0.00004 0.00000 0.00109 0.00109 4.57155 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 -2.30574 -0.00035 0.00000 -0.00091 -0.00091 -2.30665 Y3 -1.33122 -0.00020 0.00000 -0.00052 -0.00052 -1.33175 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 -3.95814 -0.00004 0.00000 -0.00094 -0.00094 -3.95908 Y4 -2.28523 -0.00002 0.00000 -0.00054 -0.00054 -2.28578 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 2.30574 0.00035 0.00000 0.00091 0.00091 2.30665 Y5 -1.33122 -0.00020 0.00000 -0.00052 -0.00052 -1.33175 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 3.95814 0.00004 0.00000 0.00094 0.00094 3.95908 Y6 -2.28523 -0.00002 0.00000 -0.00054 -0.00054 -2.28578 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 2.37424 -0.00003 0.00000 0.00005 0.00005 2.37429 Y7 1.37077 -0.00002 0.00000 0.00003 0.00003 1.37080 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 4.32989 0.00006 0.00000 0.00032 0.00032 4.33021 Y8 2.49986 0.00003 0.00000 0.00018 0.00018 2.50005 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X9 -2.37424 0.00003 0.00000 -0.00005 -0.00005 -2.37429 Y9 1.37077 -0.00002 0.00000 0.00003 0.00003 1.37080 Z9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X10 -4.32989 -0.00006 0.00000 -0.00032 -0.00032 -4.33021 Y10 2.49986 0.00003 0.00000 0.00018 0.00018 2.50005 Z10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y11 -2.74154 0.00004 0.00000 -0.00006 -0.00006 -2.74160 Z11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y12 -4.99973 -0.00007 0.00000 -0.00037 -0.00037 -5.00009 Z12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000403 0.000450 YES RMS Force 0.000119 0.000300 YES Maximum Displacement 0.001088 0.001800 YES RMS Displacement 0.000449 0.001200 YES Predicted change in Energy=-7.357678D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-292|Freq|RB3LYP|6-31G(d,p)|B3H6N3|HJW116|11 -May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity| |Title Card Required||0,1|N,-0.0000000044,1.40890513,0.|H,-0.000000007 5,2.41858476,0.|N,-1.2201476333,-0.7044525713,0.|H,-2.094555841,-1.209 292389,0.|N,1.2201476377,-0.7044525637,0.|H,2.0945558486,-1.209292376, 0.|B,1.2563934886,0.7253791224,0.|H,2.2912787957,1.3228704374,0.|B,-1. 2563934931,0.7253791146,0.|H,-2.291278804,1.3228704231,0.|B,0.00000000 45,-1.450758242,0.|H,0.0000000082,-2.6457408655,0.||Version=EM64W-G09R evD.01|State=1-A1'|HF=-242.6845816|RMSD=2.283e-009|RMSF=1.192e-004|Zer oPoint=0.0936252|Thermal=0.09884|Dipole=0.,0.,0.|DipoleDeriv=-1.327867 5,0.,0.,0.,-0.6483591,0.,0.,0.,-0.4849585,0.1820467,0.,0.,0.,0.126995, 0.,0.,0.,0.2573208,-0.8182063,0.2942199,0.,0.294215,-1.1579099,0.,0.,0 .,-0.4849315,0.1407532,-0.0238498,0.,-0.0238279,0.1682792,0.,0.,0.,0.2 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0168,0.,-0.00003575,0.00002064,0.,0.00003231,0.00001866,0.,-0.00005892 ,-0.00003402,0.,-0.00003231,0.00001866,0.,0.00005892,-0.00003402,0.,0. ,-0.00003731,0.,0.,0.00006803,0.|||@ The earth never tires, The earth is rude, silent, incomprehensible at first, Nature is rude and incomprehensible at first, Be not discouraged, keep on, There are divine things well envelop'd, I swear to you there are divine things more beautiful than words can tell. -- Walt Whitman Job cpu time: 0 days 0 hours 1 minutes 30.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri May 11 09:56:32 2018.