Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5680. 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-May-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\sa7516\MO\BORE_frq.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral=grid =ultrafine ---------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 0. 2.6459 0. H -2.09511 1.20961 0. H -2.29141 -1.32295 0. H 0. -2.41922 0. H 2.29141 -1.32295 0. H 2.09511 1.20961 0. N 0. -1.40948 0. N -1.22065 0.70474 0. N 1.22065 0.70474 0. B 1.25657 -0.72548 0. B 0. 1.45096 0. B -1.25657 -0.72548 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 1 0 0.000000 2.645896 0.000000 2 1 0 -2.095109 1.209612 0.000000 3 1 0 -2.291414 -1.322948 0.000000 4 1 0 0.000000 -2.419223 0.000000 5 1 0 2.291414 -1.322948 0.000000 6 1 0 2.095109 1.209612 0.000000 7 7 0 0.000000 -1.409484 0.000000 8 7 0 -1.220649 0.704742 0.000000 9 7 0 1.220649 0.704742 0.000000 10 5 0 1.256567 -0.725480 0.000000 11 5 0 0.000000 1.450959 0.000000 12 5 0 -1.256567 -0.725480 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540156 0.000000 3 H 4.582827 2.540156 0.000000 4 H 5.065120 4.190218 2.540156 0.000000 5 H 4.582827 5.065120 4.582827 2.540156 0.000000 6 H 2.540156 4.190218 5.065120 4.190218 2.540156 7 N 4.055380 3.353974 2.293047 1.009739 2.293047 8 N 2.293047 1.009739 2.293047 3.353974 4.055380 9 N 2.293047 3.353974 4.055380 3.353974 2.293047 10 B 3.597935 3.870182 3.597935 2.108964 1.194937 11 B 1.194937 2.108964 3.597935 3.870182 3.597935 12 B 3.597935 2.108964 1.194937 2.108964 3.597935 6 7 8 9 10 6 H 0.000000 7 N 3.353974 0.000000 8 N 3.353974 2.441298 0.000000 9 N 1.009739 2.441298 2.441298 0.000000 10 B 2.108964 1.430673 2.860443 1.430673 0.000000 11 B 2.108964 2.860443 1.430673 1.430673 2.513135 12 B 3.870182 1.430673 1.430673 2.860443 2.513135 11 12 11 B 0.000000 12 B 2.513135 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 1 0 0.000000 -2.645896 0.000000 2 1 0 2.095109 -1.209612 0.000000 3 1 0 2.291413 1.322948 0.000000 4 1 0 0.000000 2.419223 0.000000 5 1 0 -2.291413 1.322948 0.000000 6 1 0 -2.095109 -1.209612 0.000000 7 7 0 0.000000 1.409484 0.000000 8 7 0 1.220649 -0.704742 0.000000 9 7 0 -1.220649 -0.704742 0.000000 10 5 0 -1.256567 0.725480 0.000000 11 5 0 0.000000 -1.450959 0.000000 12 5 0 1.256567 0.725480 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2684127 5.2684127 2.6342064 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 197.7429454792 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=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') (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) = -242.684598708 A.U. after 11 cycles NFock= 11 Conv=0.36D-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=33414918. 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 3.45D+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= 5.80D+00 6.87D-01. 15 vectors produced by pass 2 Test12= 1.39D-14 6.67D-09 XBig12= 1.86D-01 8.93D-02. 15 vectors produced by pass 3 Test12= 1.39D-14 6.67D-09 XBig12= 2.34D-03 9.40D-03. 15 vectors produced by pass 4 Test12= 1.39D-14 6.67D-09 XBig12= 2.47D-05 8.62D-04. 15 vectors produced by pass 5 Test12= 1.39D-14 6.67D-09 XBig12= 1.27D-07 5.03D-05. 11 vectors produced by pass 6 Test12= 1.39D-14 6.67D-09 XBig12= 4.37D-10 4.23D-06. 3 vectors produced by pass 7 Test12= 1.39D-14 6.67D-09 XBig12= 5.89D-13 1.24D-07. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 104 with 15 vectors. Isotropic polarizability for W= 0.000000 50.84 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 -- -14.31547 -14.31547 -14.31546 -6.74680 -6.74679 Alpha occ. eigenvalues -- -6.74679 -0.88852 -0.83512 -0.83512 -0.55132 Alpha occ. eigenvalues -- -0.52455 -0.52455 -0.43400 -0.43400 -0.43198 Alpha occ. eigenvalues -- -0.38649 -0.36130 -0.31995 -0.31995 -0.27591 Alpha occ. eigenvalues -- -0.27591 Alpha virt. eigenvalues -- 0.02422 0.02422 0.08952 0.11824 0.11824 Alpha virt. eigenvalues -- 0.12494 0.16900 0.19643 0.19643 0.24253 Alpha virt. eigenvalues -- 0.27183 0.27183 0.28695 0.34561 0.34561 Alpha virt. eigenvalues -- 0.42103 0.45498 0.45498 0.47911 0.47911 Alpha virt. eigenvalues -- 0.50084 0.55303 0.55303 0.63673 0.67010 Alpha virt. eigenvalues -- 0.76392 0.76392 0.79018 0.79018 0.83802 Alpha virt. eigenvalues -- 0.83802 0.87426 0.88027 0.88495 0.88911 Alpha virt. eigenvalues -- 0.88911 1.02090 1.07219 1.07219 1.09347 Alpha virt. eigenvalues -- 1.11082 1.12903 1.20958 1.20958 1.24712 Alpha virt. eigenvalues -- 1.24712 1.30854 1.30854 1.31027 1.42170 Alpha virt. eigenvalues -- 1.42170 1.49851 1.66268 1.74471 1.74471 Alpha virt. eigenvalues -- 1.80265 1.80265 1.84795 1.84795 1.91397 Alpha virt. eigenvalues -- 1.93277 1.93277 1.98904 2.14871 2.14871 Alpha virt. eigenvalues -- 2.29922 2.32516 2.33070 2.33070 2.34731 Alpha virt. eigenvalues -- 2.34731 2.35657 2.37693 2.37693 2.44112 Alpha virt. eigenvalues -- 2.47244 2.49616 2.49616 2.59835 2.59835 Alpha virt. eigenvalues -- 2.71119 2.71119 2.73525 2.90052 2.90052 Alpha virt. eigenvalues -- 2.90129 3.11327 3.14820 3.14820 3.15237 Alpha virt. eigenvalues -- 3.44217 3.44217 3.56572 3.62912 3.62912 Alpha virt. eigenvalues -- 4.02027 4.16618 4.16618 4.31300 Molecular Orbital Coefficients: 1 2 3 4 5 (E')--O (E')--O (A1')--O (A1')--O (E')--O Eigenvalues -- -14.31547 -14.31547 -14.31546 -6.74680 -6.74679 1 1 H 1S 0.00000 -0.00001 0.00001 -0.00061 -0.00059 2 2S 0.00000 0.00000 0.00006 0.00411 -0.00036 3 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 4 3PY 0.00000 0.00001 -0.00002 -0.00002 0.00017 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S 0.00015 -0.00009 0.00014 -0.00023 0.00001 7 2S -0.00027 0.00016 -0.00033 0.00026 0.00023 8 3PX 0.00007 -0.00004 0.00003 -0.00021 -0.00034 9 3PY -0.00004 0.00002 -0.00002 0.00012 -0.00036 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S 0.00001 0.00000 0.00001 -0.00061 0.00030 12 2S 0.00000 0.00000 0.00006 0.00411 0.00018 13 3PX 0.00001 0.00001 0.00002 0.00001 0.00011 14 3PY 0.00001 0.00000 0.00001 0.00001 -0.00003 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S 0.00000 0.00017 0.00014 -0.00023 -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 0.00009 0.00004 -0.00024 0.00024 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S -0.00001 0.00000 0.00001 -0.00061 0.00030 22 2S 0.00000 0.00000 0.00006 0.00411 0.00018 23 3PX 0.00001 -0.00001 -0.00002 -0.00001 -0.00011 24 3PY -0.00001 0.00000 0.00001 0.00001 -0.00003 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S -0.00015 -0.00009 0.00014 -0.00023 0.00001 27 2S 0.00027 0.00016 -0.00033 0.00026 0.00023 28 3PX 0.00007 0.00004 -0.00003 0.00021 0.00034 29 3PY 0.00004 0.00002 -0.00002 0.00012 -0.00036 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 N 1S 0.00000 0.81044 0.57308 -0.00007 0.00028 32 2S 0.00000 0.02840 0.02017 0.00097 0.00015 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00038 0.00025 -0.00038 0.00013 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00000 0.00368 0.00246 -0.00857 -0.00118 37 3PX -0.00003 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00000 -0.00011 0.00010 0.00492 -0.00079 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00000 -0.00705 -0.00501 0.00042 0.00023 41 4YY 0.00000 -0.00681 -0.00491 0.00006 0.00048 42 4ZZ 0.00000 -0.00693 -0.00486 0.00066 -0.00005 43 4XY 0.00003 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 N 1S 0.70187 -0.40522 0.57308 -0.00007 -0.00014 47 2S 0.02460 -0.01420 0.02017 0.00097 -0.00007 48 2PX 0.00028 -0.00016 0.00021 -0.00033 -0.00017 49 2PY -0.00016 0.00009 -0.00012 0.00019 -0.00017 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00318 -0.00184 0.00246 -0.00857 0.00059 52 3PX -0.00009 0.00004 0.00009 0.00426 0.00171 53 3PY 0.00004 -0.00005 -0.00005 -0.00246 0.00218 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00594 0.00345 -0.00493 0.00015 0.00002 56 4YY -0.00607 0.00347 -0.00499 0.00033 -0.00037 57 4ZZ -0.00600 0.00346 -0.00486 0.00066 0.00002 58 4XY -0.00010 0.00007 -0.00005 0.00018 0.00021 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 N 1S -0.70187 -0.40522 0.57308 -0.00007 -0.00014 62 2S -0.02460 -0.01420 0.02017 0.00097 -0.00007 63 2PX 0.00028 0.00016 -0.00021 0.00033 0.00017 64 2PY 0.00016 0.00009 -0.00012 0.00019 -0.00017 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00318 -0.00184 0.00246 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-0.00121 -0.00919 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 B 1S 0.00000 0.00000 0.00001 0.00001 0.00000 107 2S 0.00000 -0.00037 -0.00061 -0.00077 0.00000 108 2PX 0.00000 -0.00008 -0.00007 0.00016 0.00000 109 2PY 0.00001 -0.00130 -0.00190 -0.00180 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00021 111 3S 0.00001 0.00026 -0.00087 -0.00244 0.00000 112 3PX 0.00002 0.00178 0.00021 0.00261 0.00000 113 3PY 0.00013 -0.00027 -0.00261 -0.00210 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00067 115 4XX 0.00000 0.00003 0.00003 0.00004 0.00000 116 4YY 0.00000 -0.00003 -0.00002 0.00012 0.00000 117 4ZZ 0.00000 0.00001 0.00001 0.00000 0.00000 118 4XY 0.00000 0.00013 0.00017 0.00036 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00010 96 97 98 99 100 96 3S 0.07624 97 3PX 0.00000 0.01934 98 3PY 0.00000 0.00000 0.02424 99 3PZ 0.00000 0.00000 0.00000 0.03349 100 4XX -0.00100 0.00000 0.00000 0.00000 0.00280 101 4YY 0.00355 0.00000 0.00000 0.00000 -0.00065 102 4ZZ -0.00307 0.00000 0.00000 0.00000 -0.00021 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 B 1S 0.00001 0.00005 0.00010 0.00000 0.00000 107 2S 0.00026 -0.00103 0.00254 0.00000 -0.00006 108 2PX -0.00079 0.00000 -0.00034 0.00000 0.00000 109 2PY -0.00253 -0.00556 0.00402 0.00000 -0.00022 110 2PZ 0.00000 0.00000 0.00000 0.00067 0.00000 111 3S 0.00338 -0.00016 0.00044 0.00000 -0.00027 112 3PX 0.00030 -0.00055 -0.00110 0.00000 0.00013 113 3PY -0.00002 -0.00304 0.00001 0.00000 -0.00029 114 3PZ 0.00000 0.00000 0.00000 0.00097 0.00000 115 4XX 0.00013 0.00021 -0.00042 0.00000 0.00000 116 4YY -0.00021 -0.00044 0.00053 0.00000 0.00000 117 4ZZ 0.00003 0.00006 -0.00013 0.00000 0.00000 118 4XY 0.00015 0.00001 0.00006 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 -0.00003 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00027 0.00000 101 102 103 104 105 101 4YY 0.00281 102 4ZZ 0.00007 0.00100 103 4XY 0.00000 0.00000 0.00440 104 4XZ 0.00000 0.00000 0.00000 0.00171 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00066 106 12 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00016 0.00001 0.00003 0.00000 0.00000 108 2PX 0.00007 0.00000 0.00005 0.00000 0.00000 109 2PY 0.00059 0.00002 0.00021 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00005 0.00004 111 3S 0.00035 0.00003 -0.00001 0.00000 0.00000 112 3PX -0.00022 -0.00010 0.00004 0.00000 0.00000 113 3PY 0.00035 0.00003 -0.00005 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00015 0.00009 115 4XX -0.00001 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00003 0.00000 0.00004 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00001 0.00000 0.00003 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00001 0.00001 106 107 108 109 110 106 12 B 1S 2.04689 107 2S -0.00228 0.20678 108 2PX 0.00000 0.00000 0.31592 109 2PY 0.00000 0.00000 0.00000 0.30493 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.10986 111 3S -0.01752 0.09220 0.00000 0.00000 0.00000 112 3PX 0.00000 0.00000 0.02844 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00000 0.03429 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.03779 115 4XX -0.00187 0.00239 0.00000 0.00000 0.00000 116 4YY -0.00187 0.00344 0.00000 0.00000 0.00000 117 4ZZ -0.00121 -0.00919 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 3S 0.07624 112 3PX 0.00000 0.02302 113 3PY 0.00000 0.00000 0.02057 114 3PZ 0.00000 0.00000 0.00000 0.03349 115 4XX 0.00241 0.00000 0.00000 0.00000 0.00350 116 4YY 0.00014 0.00000 0.00000 0.00000 -0.00088 117 4ZZ -0.00307 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 4YY 0.00350 117 4ZZ -0.00014 0.00100 118 4XY 0.00000 0.00000 0.00347 119 4XZ 0.00000 0.00000 0.00000 0.00092 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00145 Gross orbital populations: 1 1 1 H 1S 0.52875 2 2S 0.55190 3 3PX 0.00042 4 3PY 0.00513 5 3PZ 0.00052 6 2 H 1S 0.52087 7 2S 0.20148 8 3PX 0.01221 9 3PY 0.00807 10 3PZ 0.00700 11 3 H 1S 0.52875 12 2S 0.55190 13 3PX 0.00395 14 3PY 0.00160 15 3PZ 0.00052 16 4 H 1S 0.52087 17 2S 0.20148 18 3PX 0.00600 19 3PY 0.01428 20 3PZ 0.00700 21 5 H 1S 0.52875 22 2S 0.55190 23 3PX 0.00395 24 3PY 0.00160 25 3PZ 0.00052 26 6 H 1S 0.52087 27 2S 0.20148 28 3PX 0.01221 29 3PY 0.00807 30 3PZ 0.00700 31 7 N 1S 1.99164 32 2S 0.77182 33 2PX 0.88744 34 2PY 0.80676 35 2PZ 0.86380 36 3S 0.79863 37 3PX 0.33532 38 3PY 0.35004 39 3PZ 0.68626 40 4XX -0.00295 41 4YY -0.00372 42 4ZZ -0.01870 43 4XY 0.00303 44 4XZ 0.00113 45 4YZ 0.00056 46 8 N 1S 1.99164 47 2S 0.77182 48 2PX 0.82693 49 2PY 0.86727 50 2PZ 0.86380 51 3S 0.79863 52 3PX 0.34636 53 3PY 0.33900 54 3PZ 0.68626 55 4XX -0.00543 56 4YY -0.00505 57 4ZZ -0.01870 58 4XY 0.00683 59 4XZ 0.00070 60 4YZ 0.00099 61 9 N 1S 1.99164 62 2S 0.77182 63 2PX 0.82693 64 2PY 0.86727 65 2PZ 0.86380 66 3S 0.79863 67 3PX 0.34636 68 3PY 0.33900 69 3PZ 0.68626 70 4XX -0.00543 71 4YY -0.00505 72 4ZZ -0.01870 73 4XY 0.00683 74 4XZ 0.00070 75 4YZ 0.00099 76 10 B 1S 1.99177 77 2S 0.54678 78 2PX 0.63447 79 2PY 0.61130 80 2PZ 0.25162 81 3S 0.24549 82 3PX 0.09913 83 3PY 0.05926 84 3PZ 0.16730 85 4XX 0.02597 86 4YY 0.02927 87 4ZZ -0.02133 88 4XY 0.02978 89 4XZ 0.00820 90 4YZ 0.01361 91 11 B 1S 1.99177 92 2S 0.54678 93 2PX 0.59972 94 2PY 0.64605 95 2PZ 0.25162 96 3S 0.24549 97 3PX 0.03932 98 3PY 0.11907 99 3PZ 0.16730 100 4XX 0.02927 101 4YY 0.02267 102 4ZZ -0.02133 103 4XY 0.03307 104 4XZ 0.01631 105 4YZ 0.00549 106 12 B 1S 1.99177 107 2S 0.54678 108 2PX 0.63447 109 2PY 0.61130 110 2PZ 0.25162 111 3S 0.24549 112 3PX 0.09913 113 3PY 0.05926 114 3PZ 0.16730 115 4XX 0.02597 116 4YY 0.02927 117 4ZZ -0.02133 118 4XY 0.02978 119 4XZ 0.00820 120 4YZ 0.01361 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.779581 -0.003445 -0.000098 0.000008 -0.000098 -0.003445 2 H -0.003445 0.455292 -0.003445 -0.000107 0.000008 -0.000107 3 H -0.000098 -0.003445 0.779581 -0.003445 -0.000098 0.000008 4 H 0.000008 -0.000107 -0.003445 0.455292 -0.003445 -0.000107 5 H -0.000098 0.000008 -0.000098 -0.003445 0.779581 -0.003445 6 H -0.003445 -0.000107 0.000008 -0.000107 -0.003445 0.455292 7 N -0.000062 0.002242 -0.037326 0.356188 -0.037326 0.002242 8 N -0.037326 0.356188 -0.037326 0.002242 -0.000062 0.002242 9 N -0.037326 0.002242 -0.000062 0.002242 -0.037326 0.356188 10 B 0.002907 0.000832 0.002907 -0.030043 0.383124 -0.030043 11 B 0.383124 -0.030043 0.002907 0.000832 0.002907 -0.030043 12 B 0.002907 -0.030043 0.383124 -0.030043 0.002907 0.000832 7 8 9 10 11 12 1 H -0.000062 -0.037326 -0.037326 0.002907 0.383124 0.002907 2 H 0.002242 0.356188 0.002242 0.000832 -0.030043 -0.030043 3 H -0.037326 -0.037326 -0.000062 0.002907 0.002907 0.383124 4 H 0.356188 0.002242 0.002242 -0.030043 0.000832 -0.030043 5 H -0.037326 -0.000062 -0.037326 0.383124 0.002907 0.002907 6 H 0.002242 0.002242 0.356188 -0.030043 -0.030043 0.000832 7 N 6.335050 -0.026637 -0.026637 0.460177 -0.017041 0.460177 8 N -0.026637 6.335050 -0.026637 -0.017041 0.460177 0.460177 9 N -0.026637 -0.026637 6.335050 0.460177 0.460177 -0.017041 10 B 0.460177 -0.017041 0.460177 3.477663 -0.009027 -0.009027 11 B -0.017041 0.460177 0.460177 -0.009027 3.477663 -0.009027 12 B 0.460177 0.460177 -0.017041 -0.009027 -0.009027 3.477663 Mulliken charges: 1 1 H -0.086727 2 H 0.250385 3 H -0.086727 4 H 0.250385 5 H -0.086727 6 H 0.250385 7 N -0.471049 8 N -0.471049 9 N -0.471049 10 B 0.307391 11 B 0.307391 12 B 0.307391 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N -0.220664 8 N -0.220664 9 N -0.220664 10 B 0.220664 11 B 0.220664 12 B 0.220664 APT charges: 1 1 H -0.206396 2 H 0.188877 3 H -0.206394 4 H 0.188873 5 H -0.206394 6 H 0.188877 7 N -0.820447 8 N -0.820456 9 N -0.820456 10 B 0.837966 11 B 0.837984 12 B 0.837966 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 N -0.631575 8 N -0.631579 9 N -0.631579 10 B 0.631572 11 B 0.631588 12 B 0.631572 Electronic spatial extent (au): = 476.2631 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= -33.2433 YY= -33.2433 ZZ= -36.8218 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1928 YY= 1.1928 ZZ= -2.3856 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 14.3919 ZZZ= 0.0000 XYY= 0.0000 XXY= -14.3919 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8714 YYYY= -303.8714 ZZZZ= -36.6061 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -101.2905 XXZZ= -61.7558 YYZZ= -61.7558 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.977429454792D+02 E-N=-9.594880991030D+02 KE= 2.403795898550D+02 Symmetry A1 KE= 1.512549701206D+02 Symmetry A2 KE= 2.950882230078D+00 Symmetry B1 KE= 8.093663857245D+01 Symmetry B2 KE= 5.237098931884D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (E')--O -14.315468 21.954832 2 (E')--O -14.315468 21.954832 3 (A1')--O -14.315465 21.954764 4 (A1')--O -6.746803 10.796651 5 (E')--O -6.746795 10.794927 6 (E')--O -6.746795 10.794927 7 (A1')--O -0.888516 1.824986 8 (E')--O -0.835123 1.979205 9 (E')--O -0.835123 1.979205 10 (A1')--O -0.551322 1.276467 11 (E')--O -0.524546 1.473066 12 (E')--O -0.524546 1.473066 13 (E')--O -0.434001 1.481284 14 (E')--O -0.434001 1.481284 15 (A2')--O -0.431977 1.596571 16 (A1')--O -0.386488 0.902868 17 (A2")--O -0.361299 1.143108 18 (E')--O -0.319947 1.188436 19 (E')--O -0.319947 1.188436 20 (E")--O -0.275907 1.475441 21 (E")--O -0.275907 1.475441 22 (E")--V 0.024217 1.052948 23 (E")--V 0.024217 1.052948 24 (A1')--V 0.089522 1.039943 25 (E')--V 0.118242 1.085607 26 (E')--V 0.118242 1.085607 27 (A2")--V 0.124945 1.392383 28 (A1')--V 0.169001 1.091877 29 (E')--V 0.196430 1.111784 30 (E')--V 0.196430 1.111784 31 (A2')--V 0.242526 0.752742 32 (E')--V 0.271827 1.069801 33 (E')--V 0.271827 1.069801 34 (A1')--V 0.286953 1.027073 35 (E')--V 0.345614 1.607848 36 (E')--V 0.345614 1.607848 37 (A2")--V 0.421029 1.588805 38 (E')--V 0.454980 1.253639 39 (E')--V 0.454980 1.253639 40 (E")--V 0.479114 1.517023 41 (E")--V 0.479114 1.517023 42 (A1')--V 0.500840 1.391351 43 (E')--V 0.553032 2.133035 44 (E')--V 0.553032 2.133035 45 (A1')--V 0.636734 3.007785 46 (A2')--V 0.670098 2.913793 47 (E')--V 0.763918 2.073328 48 (E')--V 0.763918 2.073328 49 (E")--V 0.790181 2.857762 50 (E")--V 0.790181 2.857762 51 (E')--V 0.838021 2.552402 52 (E')--V 0.838021 2.552402 53 (A1')--V 0.874259 1.927077 54 (A2")--V 0.880274 2.876440 55 (A1')--V 0.884946 2.846437 56 (E')--V 0.889111 2.602044 57 (E')--V 0.889111 2.602044 58 (A2')--V 1.020899 2.261563 59 (E')--V 1.072192 2.407028 60 (E')--V 1.072192 2.407028 61 (A1")--V 1.093471 2.039154 62 (A1')--V 1.110817 2.632560 63 (A2")--V 1.129027 2.032553 64 (E")--V 1.209577 2.101116 65 (E")--V 1.209577 2.101116 66 (E')--V 1.247119 2.313110 67 (E')--V 1.247119 2.313110 68 (E")--V 1.308544 2.291378 69 (E")--V 1.308544 2.291378 70 (A1')--V 1.310274 2.176814 71 (E')--V 1.421703 2.745391 72 (E')--V 1.421703 2.745391 73 (A1')--V 1.498514 2.514566 74 (A2')--V 1.662681 3.325406 75 (E')--V 1.744714 3.159517 76 (E')--V 1.744714 3.159517 77 (E')--V 1.802648 3.023601 78 (E')--V 1.802648 3.023601 79 (E")--V 1.847949 2.817967 80 (E")--V 1.847949 2.817967 81 (A2")--V 1.913974 2.886406 82 (E')--V 1.932774 3.310371 83 (E')--V 1.932774 3.310371 84 (A1')--V 1.989035 3.270350 85 (E")--V 2.148709 3.311192 86 (E")--V 2.148709 3.311192 87 (A2')--V 2.299216 3.603825 88 (A2")--V 2.325156 3.124081 89 (E')--V 2.330700 3.547974 90 (E')--V 2.330700 3.547974 91 (E")--V 2.347313 3.141233 92 (E")--V 2.347313 3.141233 93 (A1')--V 2.356565 3.796394 94 (E')--V 2.376926 3.711612 95 (E')--V 2.376926 3.711612 96 (A2')--V 2.441122 3.419809 97 (A1")--V 2.472438 3.627345 98 (E')--V 2.496157 3.783997 99 (E')--V 2.496157 3.783997 100 (E")--V 2.598354 3.553896 101 (E")--V 2.598354 3.553896 102 (E')--V 2.711190 4.140362 103 (E')--V 2.711190 4.140362 104 (A2")--V 2.735254 3.729302 105 (E')--V 2.900522 4.501330 106 (E')--V 2.900522 4.501330 107 (A1')--V 2.901289 4.661260 108 (A2')--V 3.113270 4.563996 109 (E')--V 3.148202 4.609141 110 (E')--V 3.148202 4.609141 111 (A1')--V 3.152366 5.005724 112 (E')--V 3.442170 5.692384 113 (E')--V 3.442170 5.692384 114 (A1')--V 3.565719 6.697043 115 (E')--V 3.629117 7.638155 116 (E')--V 3.629117 7.638155 117 (A1')--V 4.020271 7.867503 118 (E')--V 4.166182 9.795184 119 (E')--V 4.166182 9.795184 120 (A1')--V 4.312997 8.870578 Total kinetic energy from orbitals= 2.403795898550D+02 Exact polarizability: 62.446 0.000 62.446 0.000 0.000 27.641 Approx polarizability: 84.827 0.000 84.827 0.000 0.000 40.291 ******************************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 H 1 S Val( 1S) 1.07585 0.01000 2 H 1 S Ryd( 2S) 0.00025 0.73747 3 H 1 px Ryd( 2p) 0.00001 2.39949 4 H 1 py Ryd( 2p) 0.00042 2.96324 5 H 1 pz Ryd( 2p) 0.00001 2.22599 6 H 2 S Val( 1S) 0.56573 0.16529 7 H 2 S Ryd( 2S) 0.00101 0.62899 8 H 2 px Ryd( 2p) 0.00049 2.94724 9 H 2 py Ryd( 2p) 0.00040 2.65617 10 H 2 pz Ryd( 2p) 0.00039 2.26810 11 H 3 S Val( 1S) 1.07585 0.01000 12 H 3 S Ryd( 2S) 0.00025 0.73747 13 H 3 px Ryd( 2p) 0.00032 2.82230 14 H 3 py Ryd( 2p) 0.00011 2.54043 15 H 3 pz Ryd( 2p) 0.00001 2.22599 16 H 4 S Val( 1S) 0.56573 0.16529 17 H 4 S Ryd( 2S) 0.00101 0.62899 18 H 4 px Ryd( 2p) 0.00035 2.51063 19 H 4 py Ryd( 2p) 0.00053 3.09278 20 H 4 pz Ryd( 2p) 0.00039 2.26810 21 H 5 S Val( 1S) 1.07585 0.01000 22 H 5 S Ryd( 2S) 0.00025 0.73747 23 H 5 px Ryd( 2p) 0.00032 2.82230 24 H 5 py Ryd( 2p) 0.00011 2.54043 25 H 5 pz Ryd( 2p) 0.00001 2.22599 26 H 6 S Val( 1S) 0.56573 0.16529 27 H 6 S Ryd( 2S) 0.00101 0.62899 28 H 6 px Ryd( 2p) 0.00049 2.94724 29 H 6 py Ryd( 2p) 0.00040 2.65617 30 H 6 pz Ryd( 2p) 0.00039 2.26810 31 N 7 S Cor( 1S) 1.99943 -14.13064 32 N 7 S Val( 2S) 1.38325 -0.58958 33 N 7 S Ryd( 3S) 0.00034 1.59067 34 N 7 S Ryd( 4S) 0.00002 3.78953 35 N 7 px Val( 2p) 1.60172 -0.28166 36 N 7 px Ryd( 3p) 0.00094 1.15451 37 N 7 py Val( 2p) 1.48619 -0.22333 38 N 7 py Ryd( 3p) 0.00238 1.28099 39 N 7 pz Val( 2p) 1.62704 -0.22313 40 N 7 pz Ryd( 3p) 0.00005 0.82006 41 N 7 dxy Ryd( 3d) 0.00014 2.54160 42 N 7 dxz Ryd( 3d) 0.00004 1.98330 43 N 7 dyz Ryd( 3d) 0.00007 1.94397 44 N 7 dx2y2 Ryd( 3d) 0.00039 2.73149 45 N 7 dz2 Ryd( 3d) 0.00040 2.36136 46 N 8 S Cor( 1S) 1.99943 -14.13064 47 N 8 S Val( 2S) 1.38325 -0.58958 48 N 8 S Ryd( 3S) 0.00034 1.59067 49 N 8 S Ryd( 4S) 0.00002 3.78953 50 N 8 px Val( 2p) 1.51507 -0.23791 51 N 8 px Ryd( 3p) 0.00202 1.24937 52 N 8 py Val( 2p) 1.57284 -0.26708 53 N 8 py Ryd( 3p) 0.00130 1.18613 54 N 8 pz Val( 2p) 1.62704 -0.22313 55 N 8 pz Ryd( 3p) 0.00005 0.82006 56 N 8 dxy Ryd( 3d) 0.00033 2.68402 57 N 8 dxz Ryd( 3d) 0.00006 1.95381 58 N 8 dyz Ryd( 3d) 0.00005 1.97347 59 N 8 dx2y2 Ryd( 3d) 0.00021 2.58907 60 N 8 dz2 Ryd( 3d) 0.00040 2.36136 61 N 9 S Cor( 1S) 1.99943 -14.13064 62 N 9 S Val( 2S) 1.38325 -0.58958 63 N 9 S Ryd( 3S) 0.00034 1.59067 64 N 9 S Ryd( 4S) 0.00002 3.78953 65 N 9 px Val( 2p) 1.51507 -0.23791 66 N 9 px Ryd( 3p) 0.00202 1.24937 67 N 9 py Val( 2p) 1.57284 -0.26708 68 N 9 py Ryd( 3p) 0.00130 1.18613 69 N 9 pz Val( 2p) 1.62704 -0.22313 70 N 9 pz Ryd( 3p) 0.00005 0.82006 71 N 9 dxy Ryd( 3d) 0.00033 2.68402 72 N 9 dxz Ryd( 3d) 0.00006 1.95381 73 N 9 dyz Ryd( 3d) 0.00005 1.97347 74 N 9 dx2y2 Ryd( 3d) 0.00021 2.58907 75 N 9 dz2 Ryd( 3d) 0.00040 2.36136 76 B 10 S Cor( 1S) 1.99917 -6.65184 77 B 10 S Val( 2S) 0.62940 0.07001 78 B 10 S Ryd( 3S) 0.00092 0.77014 79 B 10 S Ryd( 4S) 0.00018 3.14037 80 B 10 px Val( 2p) 0.68983 0.19761 81 B 10 px Ryd( 3p) 0.00365 0.57867 82 B 10 py Val( 2p) 0.54927 0.19360 83 B 10 py Ryd( 3p) 0.00446 0.49237 84 B 10 pz Val( 2p) 0.37017 0.01426 85 B 10 pz Ryd( 3p) 0.00048 0.44322 86 B 10 dxy Ryd( 3d) 0.00150 2.20027 87 B 10 dxz Ryd( 3d) 0.00072 1.52590 88 B 10 dyz Ryd( 3d) 0.00102 1.56178 89 B 10 dx2y2 Ryd( 3d) 0.00177 2.08651 90 B 10 dz2 Ryd( 3d) 0.00050 1.90433 91 B 11 S Cor( 1S) 1.99917 -6.65184 92 B 11 S Val( 2S) 0.62940 0.07001 93 B 11 S Ryd( 3S) 0.00092 0.77014 94 B 11 S Ryd( 4S) 0.00018 3.14037 95 B 11 px Val( 2p) 0.47898 0.19159 96 B 11 px Ryd( 3p) 0.00486 0.44922 97 B 11 py Val( 2p) 0.76011 0.19962 98 B 11 py Ryd( 3p) 0.00325 0.62182 99 B 11 pz Val( 2p) 0.37017 0.01426 100 B 11 pz Ryd( 3p) 0.00048 0.44322 101 B 11 dxy Ryd( 3d) 0.00190 2.02964 102 B 11 dxz Ryd( 3d) 0.00117 1.57972 103 B 11 dyz Ryd( 3d) 0.00057 1.50796 104 B 11 dx2y2 Ryd( 3d) 0.00136 2.25714 105 B 11 dz2 Ryd( 3d) 0.00050 1.90433 106 B 12 S Cor( 1S) 1.99917 -6.65184 107 B 12 S Val( 2S) 0.62940 0.07001 108 B 12 S Ryd( 3S) 0.00092 0.77014 109 B 12 S Ryd( 4S) 0.00018 3.14037 110 B 12 px Val( 2p) 0.68983 0.19761 111 B 12 px Ryd( 3p) 0.00365 0.57867 112 B 12 py Val( 2p) 0.54927 0.19360 113 B 12 py Ryd( 3p) 0.00446 0.49237 114 B 12 pz Val( 2p) 0.37017 0.01426 115 B 12 pz Ryd( 3p) 0.00048 0.44322 116 B 12 dxy Ryd( 3d) 0.00150 2.20027 117 B 12 dxz Ryd( 3d) 0.00072 1.52590 118 B 12 dyz Ryd( 3d) 0.00102 1.56178 119 B 12 dx2y2 Ryd( 3d) 0.00177 2.08651 120 B 12 dz2 Ryd( 3d) 0.00050 1.90433 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 -0.07654 0.00000 1.07585 0.00069 1.07654 H 2 0.43198 0.00000 0.56573 0.00228 0.56802 H 3 -0.07654 0.00000 1.07585 0.00069 1.07654 H 4 0.43198 0.00000 0.56573 0.00228 0.56802 H 5 -0.07654 0.00000 1.07585 0.00069 1.07654 H 6 0.43198 0.00000 0.56573 0.00228 0.56802 N 7 -1.10241 1.99943 6.09820 0.00478 8.10241 N 8 -1.10241 1.99943 6.09820 0.00478 8.10241 N 9 -1.10241 1.99943 6.09820 0.00478 8.10241 B 10 0.74697 1.99917 2.23866 0.01521 4.25303 B 11 0.74697 1.99917 2.23866 0.01521 4.25303 B 12 0.74697 1.99917 2.23866 0.01521 4.25303 ======================================================================= * Total * 0.00000 11.99579 29.93532 0.06889 42.00000 Natural Population -------------------------------------------------------- Core 11.99579 ( 99.9649% of 12) Valence 29.93532 ( 99.7844% of 30) Natural Minimal Basis 41.93111 ( 99.8360% of 42) Natural Rydberg Basis 0.06889 ( 0.1640% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 1.08) H 2 1S( 0.57) H 3 1S( 1.08) H 4 1S( 0.57) H 5 1S( 1.08) H 6 1S( 0.57) N 7 [core]2S( 1.38)2p( 4.71) N 8 [core]2S( 1.38)2p( 4.71) N 9 [core]2S( 1.38)2p( 4.71) B 10 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) B 11 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) B 12 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) 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 40.69824 1.30176 6 12 0 3 3 3 0.03 2(2) 1.90 40.69824 1.30176 6 12 0 3 3 3 0.03 3(1) 1.80 41.27971 0.72029 6 15 0 0 0 3 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99579 ( 99.965% of 12) Valence Lewis 29.28392 ( 97.613% of 30) ================== ============================ Total Lewis 41.27971 ( 98.285% of 42) ----------------------------------------------------- Valence non-Lewis 0.67703 ( 1.612% of 42) Rydberg non-Lewis 0.04325 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.72029 ( 1.715% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98670) BD ( 1) H 1 - B 11 ( 54.03%) 0.7351* H 1 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0000 0.0192 0.0000 ( 45.97%) 0.6780* B 11 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 0.0000 0.0000 -0.7899 0.0269 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0236 -0.0098 2. (1.98495) BD ( 1) H 2 - N 8 ( 28.08%) 0.5299* H 2 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 -0.0256 0.0148 0.0000 ( 71.92%) 0.8481* N 8 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) -0.0002 0.4776 -0.0114 0.0006 0.7606 0.0113 -0.4391 -0.0065 0.0000 0.0000 -0.0105 0.0000 0.0000 0.0061 -0.0119 3. (1.98670) BD ( 1) H 3 - B 12 ( 54.03%) 0.7351* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 -0.0166 -0.0096 0.0000 ( 45.97%) 0.6780* B 12 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 0.6840 -0.0233 0.3949 -0.0134 0.0000 0.0000 0.0204 0.0000 0.0000 0.0118 -0.0098 4. (1.98495) BD ( 1) H 4 - N 7 ( 28.08%) 0.5299* H 4 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 0.0000 -0.0295 0.0000 ( 71.92%) 0.8481* N 7 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) -0.0002 0.4776 -0.0114 0.0006 0.0000 0.0000 0.8782 0.0131 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0122 -0.0119 5. (1.98670) BD ( 1) H 5 - B 10 ( 54.03%) 0.7351* H 5 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0166 -0.0096 0.0000 ( 45.97%) 0.6780* B 10 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 -0.6840 0.0233 0.3949 -0.0134 0.0000 0.0000 -0.0204 0.0000 0.0000 0.0118 -0.0098 6. (1.98495) BD ( 1) H 6 - N 9 ( 28.08%) 0.5299* H 6 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0256 -0.0148 0.0000 ( 71.92%) 0.8481* N 9 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) 0.0002 -0.4776 0.0114 -0.0006 0.7606 0.0113 0.4391 0.0065 0.0000 0.0000 -0.0105 0.0000 0.0000 -0.0061 0.0119 7. (1.98438) BD ( 1) N 7 - B 10 ( 76.47%) 0.8745* N 7 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.7071 -0.0001 0.3379 -0.0159 0.0000 0.0000 -0.0057 0.0000 0.0000 -0.0044 0.0085 ( 23.53%) 0.4851* B 10 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.7260 -0.0213 -0.3933 -0.0538 0.0000 0.0000 -0.0360 0.0000 0.0000 -0.0273 0.0206 8. (1.82090) BD ( 2) N 7 - B 10 ( 88.21%) 0.9392* N 7 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 -0.0005 -0.0046 0.0000 0.0000 ( 11.79%) 0.3433* B 10 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 0.0573 0.0220 0.0000 0.0000 9. (1.98438) BD ( 1) N 7 - B 12 ( 76.47%) 0.8745* N 7 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.7071 -0.0001 -0.3379 0.0159 0.0000 0.0000 -0.0057 0.0000 0.0000 0.0044 -0.0085 ( 23.53%) 0.4851* B 12 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.7260 -0.0213 0.3933 0.0538 0.0000 0.0000 -0.0360 0.0000 0.0000 0.0273 -0.0206 10. (1.98438) BD ( 1) N 8 - B 11 ( 76.47%) 0.8745* N 8 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.6461 -0.0138 0.4434 0.0079 0.0000 0.0000 -0.0067 0.0000 0.0000 -0.0028 0.0085 ( 23.53%) 0.4851* B 11 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.7036 -0.0572 -0.4321 0.0085 0.0000 0.0000 -0.0417 0.0000 0.0000 -0.0175 0.0206 11. (1.98438) BD ( 1) N 8 - B 12 ( 76.47%) 0.8745* N 8 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.0609 0.0137 0.7813 -0.0081 0.0000 0.0000 0.0009 0.0000 0.0000 -0.0071 -0.0085 ( 23.53%) 0.4851* B 12 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.0224 0.0359 -0.8253 -0.0453 0.0000 0.0000 0.0057 0.0000 0.0000 -0.0449 -0.0206 12. (1.82090) BD ( 2) N 8 - B 12 ( 88.21%) 0.9392* N 8 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 -0.0037 0.0027 0.0000 0.0000 ( 11.79%) 0.3433* B 12 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 -0.0096 -0.0606 0.0000 0.0000 13. (1.98438) BD ( 1) N 9 - B 10 ( 76.47%) 0.8745* N 9 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 -0.0609 -0.0137 0.7813 -0.0081 0.0000 0.0000 -0.0009 0.0000 0.0000 -0.0071 -0.0085 ( 23.53%) 0.4851* B 10 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 0.0224 -0.0359 -0.8253 -0.0453 0.0000 0.0000 -0.0057 0.0000 0.0000 -0.0449 -0.0206 14. (1.98438) BD ( 1) N 9 - B 11 ( 76.47%) 0.8745* N 9 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 -0.6461 0.0138 0.4434 0.0079 0.0000 0.0000 0.0067 0.0000 0.0000 -0.0028 0.0085 ( 23.53%) 0.4851* B 11 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 0.7036 0.0572 -0.4321 0.0085 0.0000 0.0000 0.0417 0.0000 0.0000 -0.0175 0.0206 15. (1.82090) BD ( 2) N 9 - B 11 ( 88.21%) 0.9392* N 9 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0042 0.0019 0.0000 0.0000 ( 11.79%) 0.3433* 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 -0.0315 0.0000 -0.0477 0.0386 0.0000 0.0000 16. (1.99943) CR ( 1) N 7 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 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99943) CR ( 1) N 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99917) CR ( 1) B 10 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 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 21. (1.99917) CR ( 1) B 12 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 22. (0.00026) RY*( 1) H 1 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0000 -0.0348 0.0000 23. (0.00001) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 24. (0.00001) RY*( 3) H 1 s( 0.16%)p99.99( 99.84%) 25. (0.00001) RY*( 4) H 1 s( 0.00%)p 1.00(100.00%) 26. (0.00102) RY*( 1) H 2 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.1036 -0.0598 0.0000 27. (0.00039) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 28. (0.00035) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5000 0.8660 0.0000 29. (0.00001) RY*( 4) H 2 s( 1.52%)p64.92( 98.48%) 30. (0.00026) RY*( 1) H 3 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0301 0.0174 0.0000 31. (0.00001) RY*( 2) H 3 s( 0.12%)p99.99( 99.88%) 32. (0.00001) RY*( 3) H 3 s( 0.04%)p99.99( 99.96%) 33. (0.00001) RY*( 4) H 3 s( 0.00%)p 1.00(100.00%) 34. (0.00102) RY*( 1) H 4 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.0000 0.1196 0.0000 35. (0.00039) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 36. (0.00035) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 37. (0.00001) RY*( 4) H 4 s( 1.52%)p64.92( 98.48%) 38. (0.00026) RY*( 1) H 5 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 -0.0301 0.0174 0.0000 39. (0.00001) RY*( 2) H 5 s( 0.12%)p99.99( 99.88%) 40. (0.00001) RY*( 3) H 5 s( 0.04%)p99.99( 99.96%) 41. (0.00001) RY*( 4) H 5 s( 0.00%)p 1.00(100.00%) 42. (0.00102) RY*( 1) H 6 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 -0.1036 -0.0598 0.0000 43. (0.00039) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 44. (0.00035) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 0.8660 0.0000 45. (0.00001) RY*( 4) H 6 s( 1.52%)p64.92( 98.48%) 46. (0.00156) RY*( 1) N 7 s( 0.72%)p99.99( 92.49%)d 9.47( 6.79%) 0.0000 -0.0249 0.0788 -0.0183 0.0000 0.0000 0.0039 0.9617 0.0000 0.0000 0.0000 0.0000 0.0000 0.2606 -0.0002 47. (0.00095) RY*( 2) N 7 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 48. (0.00010) RY*( 3) N 7 s( 81.14%)p 0.00( 0.12%)d 0.23( 18.74%) 0.0000 -0.0044 0.8798 0.1930 0.0000 0.0000 0.0051 0.0342 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3793 -0.2086 49. (0.00009) RY*( 4) N 7 s( 0.00%)p 1.00( 58.09%)d 0.72( 41.91%) 50. (0.00004) RY*( 5) N 7 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 51. (0.00003) RY*( 6) N 7 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 52. (0.00002) RY*( 7) N 7 s( 99.66%)p 0.00( 0.11%)d 0.00( 0.22%) 53. (0.00000) RY*( 8) N 7 s( 0.00%)p 1.00( 41.91%)d 1.39( 58.09%) 54. (0.00001) RY*( 9) N 7 s( 13.24%)p 0.54( 7.21%)d 6.01( 79.55%) 55. (0.00001) RY*(10) N 7 s( 5.32%)p 0.01( 0.04%)d17.79( 94.64%) 56. (0.00156) RY*( 1) N 8 s( 0.72%)p99.99( 92.49%)d 9.47( 6.79%) 0.0000 -0.0249 0.0788 -0.0183 0.0034 0.8329 -0.0020 -0.4809 0.0000 0.0000 0.2257 0.0000 0.0000 -0.1303 -0.0002 57. (0.00095) RY*( 2) N 8 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 58. (0.00010) RY*( 3) N 8 s( 81.14%)p 0.00( 0.12%)d 0.23( 18.74%) 0.0000 -0.0044 0.8798 0.1930 0.0044 0.0296 -0.0025 -0.0171 0.0000 0.0000 -0.3285 0.0000 0.0000 0.1897 -0.2086 59. (0.00009) RY*( 4) N 8 s( 0.00%)p 1.00( 58.09%)d 0.72( 41.91%) 60. (0.00004) RY*( 5) N 8 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 61. (0.00003) RY*( 6) N 8 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 62. (0.00002) RY*( 7) N 8 s( 99.68%)p 0.00( 0.11%)d 0.00( 0.22%) 63. (0.00000) RY*( 8) N 8 s( 0.00%)p 1.00( 41.91%)d 1.39( 58.09%) 64. (0.00001) RY*( 9) N 8 s( 13.28%)p 0.54( 7.22%)d 5.99( 79.50%) 65. (0.00001) RY*(10) N 8 s( 5.27%)p 0.01( 0.03%)d17.98( 94.70%) 66. (0.00156) RY*( 1) N 9 s( 0.72%)p99.99( 92.49%)d 9.47( 6.79%) 0.0000 -0.0249 0.0788 -0.0183 -0.0034 -0.8329 -0.0020 -0.4809 0.0000 0.0000 -0.2257 0.0000 0.0000 -0.1303 -0.0002 67. (0.00095) RY*( 2) N 9 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 68. (0.00010) RY*( 3) N 9 s( 81.14%)p 0.00( 0.12%)d 0.23( 18.74%) 0.0000 -0.0044 0.8798 0.1930 -0.0044 -0.0296 -0.0025 -0.0171 0.0000 0.0000 0.3285 0.0000 0.0000 0.1897 -0.2086 69. (0.00009) RY*( 4) N 9 s( 0.00%)p 1.00( 58.09%)d 0.72( 41.91%) 70. (0.00004) RY*( 5) N 9 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 71. (0.00003) RY*( 6) N 9 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 72. (0.00002) RY*( 7) N 9 s( 99.68%)p 0.00( 0.11%)d 0.00( 0.22%) 73. (0.00000) RY*( 8) N 9 s( 0.00%)p 1.00( 41.91%)d 1.39( 58.09%) 74. (0.00001) RY*( 9) N 9 s( 13.28%)p 0.54( 7.22%)d 5.99( 79.50%) 75. (0.00001) RY*(10) N 9 s( 5.27%)p 0.01( 0.03%)d17.98( 94.70%) 76. (0.00332) RY*( 1) B 10 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0132 0.0299 0.0349 0.7743 -0.0202 -0.4471 0.0000 0.0000 -0.3829 0.0000 0.0000 0.2211 -0.0480 77. (0.00272) RY*( 2) B 10 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 0.0067 0.0000 0.0000 0.0117 0.0000 78. (0.00202) RY*( 3) B 10 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 0.0161 0.0000 0.5074 0.8602 0.0000 0.0000 79. (0.00072) RY*( 4) B 10 s( 86.72%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0144 0.9311 0.0054 0.0257 -0.1483 -0.0149 0.0856 0.0000 0.0000 -0.2761 0.0000 0.0000 0.1594 0.0306 80. (0.00042) RY*( 5) B 10 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0000 -0.0288 -0.0091 -0.0499 -0.0158 0.0000 0.0000 0.4991 0.0000 0.0000 0.8644 0.0000 81. (0.00021) RY*( 6) B 10 s( 86.72%)p 0.02( 1.84%)d 0.13( 11.45%) 0.0000 -0.0031 0.1351 0.9213 -0.0067 0.1172 0.0039 -0.0677 0.0000 0.0000 0.2928 0.0000 0.0000 -0.1690 0.0136 82. (0.00012) RY*( 7) B 10 s( 0.00%)p 1.00( 63.23%)d 0.58( 36.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.7952 0.0000 0.5157 -0.3190 0.0000 0.0000 83. (0.00000) RY*( 8) B 10 s( 26.30%)p 0.57( 14.99%)d 2.23( 58.71%) 84. (0.00000) RY*( 9) B 10 s( 0.00%)p 1.00( 36.90%)d 1.71( 63.10%) 85. (0.00001) RY*(10) B 10 s( 0.19%)p 1.20( 0.22%)d99.99( 99.59%) 86. (0.00332) RY*( 1) B 11 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0132 0.0299 0.0000 0.0000 0.0403 0.8941 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4422 -0.0480 87. (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 -0.0818 0.9966 0.0000 0.0000 0.0000 0.0000 0.0135 0.0000 0.0000 0.0000 0.0000 88. (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 -0.0161 0.0000 0.9987 -0.0093 0.0000 0.0000 89. (0.00072) RY*( 4) B 11 s( 86.72%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0144 0.9311 0.0054 0.0000 0.0000 0.0297 -0.1713 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3189 0.0306 90. (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 -0.0577 -0.0182 0.0000 0.0000 0.0000 0.0000 0.9982 0.0000 0.0000 0.0000 0.0000 91. (0.00021) RY*( 6) B 11 s( 86.72%)p 0.02( 1.84%)d 0.13( 11.45%) 0.0000 -0.0031 0.1351 0.9213 0.0000 0.0000 -0.0077 0.1354 0.0000 0.0000 0.0000 0.0000 0.0000 0.3380 0.0136 92. (0.00012) RY*( 7) B 11 s( 0.00%)p 1.00( 63.23%)d 0.58( 36.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.7952 0.0000 0.0184 0.6061 0.0000 0.0000 93. (0.00000) RY*( 8) B 11 s( 0.00%)p 1.00( 36.90%)d 1.71( 63.10%) 94. (0.00000) RY*( 9) B 11 s( 26.31%)p 0.57( 14.96%)d 2.23( 58.74%) 95. (0.00001) RY*(10) B 11 s( 0.18%)p 1.47( 0.26%)d99.99( 99.56%) 96. (0.00332) RY*( 1) B 12 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0132 0.0299 -0.0349 -0.7743 -0.0202 -0.4471 0.0000 0.0000 0.3829 0.0000 0.0000 0.2211 -0.0480 97. (0.00272) RY*( 2) B 12 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 -0.0067 0.0000 0.0000 0.0117 0.0000 98. (0.00202) RY*( 3) B 12 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 -0.0161 0.0000 -0.4913 0.8695 0.0000 0.0000 99. (0.00072) RY*( 4) B 12 s( 86.72%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0144 0.9311 0.0054 -0.0257 0.1483 -0.0149 0.0856 0.0000 0.0000 0.2761 0.0000 0.0000 0.1594 0.0306 100. (0.00042) RY*( 5) B 12 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0000 0.0288 0.0091 -0.0499 -0.0158 0.0000 0.0000 -0.4991 0.0000 0.0000 0.8644 0.0000 101. (0.00021) RY*( 6) B 12 s( 86.72%)p 0.02( 1.84%)d 0.13( 11.45%) 0.0000 -0.0031 0.1351 0.9213 0.0067 -0.1172 0.0039 -0.0677 0.0000 0.0000 -0.2928 0.0000 0.0000 -0.1690 0.0136 102. (0.00012) RY*( 7) B 12 s( 0.00%)p 1.00( 63.23%)d 0.58( 36.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.7952 0.0000 -0.5341 -0.2871 0.0000 0.0000 103. (0.00000) RY*( 8) B 12 s( 26.30%)p 0.57( 14.99%)d 2.23( 58.71%) 104. (0.00000) RY*( 9) B 12 s( 0.00%)p 1.00( 36.90%)d 1.71( 63.10%) 105. (0.00001) RY*(10) B 12 s( 0.19%)p 1.20( 0.22%)d99.99( 99.59%) 106. (0.00614) BD*( 1) H 1 - B 11 ( 45.97%) 0.6780* H 1 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 0.0000 -0.0192 0.0000 ( 54.03%) -0.7351* B 11 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 0.0000 0.0000 0.7899 -0.0269 0.0000 0.0000 0.0000 0.0000 0.0000 0.0236 0.0098 107. (0.01234) BD*( 1) H 2 - N 8 ( 71.92%) 0.8481* H 2 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 -0.0256 0.0148 0.0000 ( 28.08%) -0.5299* N 8 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) -0.0002 0.4776 -0.0114 0.0006 0.7606 0.0113 -0.4391 -0.0065 0.0000 0.0000 -0.0105 0.0000 0.0000 0.0061 -0.0119 108. (0.00614) BD*( 1) H 3 - B 12 ( 45.97%) 0.6780* H 3 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 0.0166 0.0096 0.0000 ( 54.03%) -0.7351* B 12 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 -0.6840 0.0233 -0.3949 0.0134 0.0000 0.0000 -0.0204 0.0000 0.0000 -0.0118 0.0098 109. (0.01234) BD*( 1) H 4 - N 7 ( 71.92%) 0.8481* H 4 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 0.0000 -0.0295 0.0000 ( 28.08%) -0.5299* N 7 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) -0.0002 0.4776 -0.0114 0.0006 0.0000 0.0000 0.8782 0.0131 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0122 -0.0119 110. (0.00614) BD*( 1) H 5 - B 10 ( 45.97%) 0.6780* H 5 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 -0.0166 0.0096 0.0000 ( 54.03%) -0.7351* B 10 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 0.6840 -0.0233 -0.3949 0.0134 0.0000 0.0000 0.0204 0.0000 0.0000 -0.0118 0.0098 111. (0.01234) BD*( 1) H 6 - N 9 ( 71.92%) 0.8481* H 6 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0256 -0.0148 0.0000 ( 28.08%) -0.5299* N 9 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) 0.0002 -0.4776 0.0114 -0.0006 0.7606 0.0113 0.4391 0.0065 0.0000 0.0000 -0.0105 0.0000 0.0000 -0.0061 0.0119 112. (0.01539) BD*( 1) N 7 - B 10 ( 23.53%) 0.4851* N 7 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 -0.7071 0.0001 -0.3379 0.0159 0.0000 0.0000 0.0057 0.0000 0.0000 0.0044 -0.0085 ( 76.47%) -0.8745* B 10 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 0.7260 0.0213 0.3933 0.0538 0.0000 0.0000 0.0360 0.0000 0.0000 0.0273 -0.0206 113. (0.17642) BD*( 2) N 7 - B 10 ( 11.79%) 0.3433* N 7 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 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 10 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9976 0.0315 0.0000 -0.0573 -0.0220 0.0000 0.0000 114. (0.01539) BD*( 1) N 7 - B 12 ( 23.53%) 0.4851* N 7 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 -0.7071 0.0001 0.3379 -0.0159 0.0000 0.0000 0.0057 0.0000 0.0000 -0.0044 0.0085 ( 76.47%) -0.8745* B 12 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 0.7260 0.0213 -0.3933 -0.0538 0.0000 0.0000 0.0360 0.0000 0.0000 -0.0273 0.0206 115. (0.01539) BD*( 1) N 8 - B 11 ( 23.53%) 0.4851* N 8 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 -0.6461 0.0138 -0.4434 -0.0079 0.0000 0.0000 0.0067 0.0000 0.0000 0.0028 -0.0085 ( 76.47%) -0.8745* B 11 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 0.7036 0.0572 0.4321 -0.0085 0.0000 0.0000 0.0417 0.0000 0.0000 0.0175 -0.0206 116. (0.01539) BD*( 1) N 8 - B 12 ( 23.53%) 0.4851* N 8 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 -0.0609 -0.0137 -0.7813 0.0081 0.0000 0.0000 -0.0009 0.0000 0.0000 0.0071 0.0085 ( 76.47%) -0.8745* B 12 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 0.0224 -0.0359 0.8253 0.0453 0.0000 0.0000 -0.0057 0.0000 0.0000 0.0449 0.0206 117. (0.17642) BD*( 2) N 8 - B 12 ( 11.79%) 0.3433* N 8 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0003 0.0000 0.0037 -0.0027 0.0000 0.0000 ( 88.21%) -0.9392* B 12 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9976 0.0315 0.0000 0.0096 0.0606 0.0000 0.0000 118. (0.01539) BD*( 1) N 9 - B 10 ( 23.53%) 0.4851* N 9 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.0609 0.0137 -0.7813 0.0081 0.0000 0.0000 0.0009 0.0000 0.0000 0.0071 0.0085 ( 76.47%) -0.8745* B 10 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.0224 0.0359 0.8253 0.0453 0.0000 0.0000 0.0057 0.0000 0.0000 0.0449 0.0206 119. (0.01539) BD*( 1) N 9 - B 11 ( 23.53%) 0.4851* N 9 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.6461 -0.0138 -0.4434 -0.0079 0.0000 0.0000 -0.0067 0.0000 0.0000 0.0028 -0.0085 ( 76.47%) -0.8745* B 11 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.7036 -0.0572 0.4321 -0.0085 0.0000 0.0000 -0.0417 0.0000 0.0000 0.0175 -0.0206 120. (0.17642) BD*( 2) N 9 - B 11 ( 11.79%) 0.3433* N 9 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0003 0.0000 -0.0042 -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 0.0315 0.0000 0.0477 -0.0386 0.0000 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 ======================================================================================== 7. BD ( 1) N 7 - B 10 90.0 208.6 90.0 204.5 4.1 90.0 30.9 2.3 8. BD ( 2) N 7 - B 10 90.0 208.6 0.0 0.0 90.0 0.0 0.0 90.0 9. BD ( 1) N 7 - B 12 90.0 331.4 90.0 335.5 4.1 90.0 149.1 2.3 10. BD ( 1) N 8 - B 11 90.0 211.4 90.0 215.5 4.1 90.0 29.1 2.3 11. BD ( 1) N 8 - B 12 90.0 88.6 90.0 84.5 4.1 90.0 270.9 2.3 12. BD ( 2) N 8 - B 12 90.0 88.6 0.0 0.0 90.0 0.0 0.0 90.0 13. BD ( 1) N 9 - B 10 90.0 91.4 90.0 95.5 4.1 90.0 269.1 2.3 14. BD ( 1) N 9 - B 11 90.0 328.6 90.0 324.5 4.1 90.0 150.9 2.3 15. BD ( 2) N 9 - B 11 90.0 328.6 0.0 0.0 90.0 0.0 0.0 90.0 113. BD*( 2) N 7 - B 10 90.0 208.6 0.0 0.0 90.0 0.0 0.0 90.0 117. BD*( 2) N 8 - B 12 90.0 88.6 0.0 0.0 90.0 0.0 0.0 90.0 120. BD*( 2) N 9 - B 11 90.0 328.6 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) H 1 - B 11 / 56. RY*( 1) N 8 0.70 1.88 0.032 1. BD ( 1) H 1 - B 11 / 66. RY*( 1) N 9 0.70 1.88 0.032 1. BD ( 1) H 1 - B 11 /116. BD*( 1) N 8 - B 12 3.38 0.91 0.050 1. BD ( 1) H 1 - B 11 /118. BD*( 1) N 9 - B 10 3.38 0.91 0.050 2. BD ( 1) H 2 - N 8 / 86. RY*( 1) B 11 0.90 1.53 0.033 2. BD ( 1) H 2 - N 8 / 96. RY*( 1) B 12 0.90 1.53 0.033 2. BD ( 1) H 2 - N 8 /114. BD*( 1) N 7 - B 12 1.83 1.12 0.040 2. BD ( 1) H 2 - N 8 /115. BD*( 1) N 8 - B 11 1.12 1.12 0.032 2. BD ( 1) H 2 - N 8 /116. BD*( 1) N 8 - B 12 1.12 1.12 0.032 2. BD ( 1) H 2 - N 8 /119. BD*( 1) N 9 - B 11 1.83 1.12 0.040 3. BD ( 1) H 3 - B 12 / 46. RY*( 1) N 7 0.70 1.88 0.032 3. BD ( 1) H 3 - B 12 / 56. RY*( 1) N 8 0.70 1.88 0.032 3. BD ( 1) H 3 - B 12 /112. BD*( 1) N 7 - B 10 3.38 0.91 0.050 3. BD ( 1) H 3 - B 12 /115. BD*( 1) N 8 - B 11 3.38 0.91 0.050 4. BD ( 1) H 4 - N 7 / 76. RY*( 1) B 10 0.90 1.53 0.033 4. BD ( 1) H 4 - N 7 / 96. RY*( 1) B 12 0.90 1.53 0.033 4. BD ( 1) H 4 - N 7 /112. BD*( 1) N 7 - B 10 1.12 1.12 0.032 4. BD ( 1) H 4 - N 7 /114. BD*( 1) N 7 - B 12 1.12 1.12 0.032 4. BD ( 1) H 4 - N 7 /116. BD*( 1) N 8 - B 12 1.83 1.12 0.040 4. BD ( 1) H 4 - N 7 /118. BD*( 1) N 9 - B 10 1.83 1.12 0.040 5. BD ( 1) H 5 - B 10 / 46. RY*( 1) N 7 0.70 1.88 0.032 5. BD ( 1) H 5 - B 10 / 66. RY*( 1) N 9 0.70 1.88 0.032 5. BD ( 1) H 5 - B 10 /114. BD*( 1) N 7 - B 12 3.38 0.91 0.050 5. BD ( 1) H 5 - B 10 /119. BD*( 1) N 9 - B 11 3.38 0.91 0.050 6. BD ( 1) H 6 - N 9 / 76. RY*( 1) B 10 0.90 1.53 0.033 6. BD ( 1) H 6 - N 9 / 86. RY*( 1) B 11 0.90 1.53 0.033 6. BD ( 1) H 6 - N 9 /112. BD*( 1) N 7 - B 10 1.83 1.12 0.040 6. BD ( 1) H 6 - N 9 /115. BD*( 1) N 8 - B 11 1.83 1.12 0.040 6. BD ( 1) H 6 - N 9 /118. BD*( 1) N 9 - B 10 1.12 1.12 0.032 6. BD ( 1) H 6 - N 9 /119. BD*( 1) N 9 - B 11 1.12 1.12 0.032 7. BD ( 1) N 7 - B 10 / 97. RY*( 2) B 12 1.29 1.11 0.034 7. BD ( 1) N 7 - B 10 /108. BD*( 1) H 3 - B 12 1.52 1.20 0.038 7. BD ( 1) N 7 - B 10 /109. BD*( 1) H 4 - N 7 1.65 1.18 0.039 7. BD ( 1) N 7 - B 10 /111. BD*( 1) H 6 - N 9 1.89 1.18 0.042 7. BD ( 1) N 7 - B 10 /114. BD*( 1) N 7 - B 12 5.00 1.19 0.069 7. BD ( 1) N 7 - B 10 /116. BD*( 1) N 8 - B 12 0.63 1.19 0.025 8. BD ( 2) N 7 - B 10 / 35. RY*( 2) H 4 0.74 2.54 0.040 8. BD ( 2) N 7 - B 10 / 98. RY*( 3) B 12 0.95 1.85 0.039 8. BD ( 2) N 7 - B 10 /102. RY*( 7) B 12 1.17 1.08 0.033 8. BD ( 2) N 7 - B 10 /113. BD*( 2) N 7 - B 10 0.72 0.33 0.014 8. BD ( 2) N 7 - B 10 /117. BD*( 2) N 8 - B 12 37.57 0.33 0.100 9. BD ( 1) N 7 - B 12 / 77. RY*( 2) B 10 1.29 1.11 0.034 9. BD ( 1) N 7 - B 12 /107. BD*( 1) H 2 - N 8 1.89 1.18 0.042 9. BD ( 1) N 7 - B 12 /109. BD*( 1) H 4 - N 7 1.65 1.18 0.039 9. BD ( 1) N 7 - B 12 /110. BD*( 1) H 5 - B 10 1.52 1.20 0.038 9. BD ( 1) N 7 - B 12 /112. BD*( 1) N 7 - B 10 5.00 1.19 0.069 9. BD ( 1) N 7 - B 12 /118. BD*( 1) N 9 - B 10 0.63 1.19 0.025 10. BD ( 1) N 8 - B 11 / 97. RY*( 2) B 12 1.29 1.11 0.034 10. BD ( 1) N 8 - B 11 /107. BD*( 1) H 2 - N 8 1.65 1.18 0.039 10. BD ( 1) N 8 - B 11 /108. BD*( 1) H 3 - B 12 1.52 1.20 0.038 10. BD ( 1) N 8 - B 11 /111. BD*( 1) H 6 - N 9 1.89 1.18 0.042 10. BD ( 1) N 8 - B 11 /114. BD*( 1) N 7 - B 12 0.63 1.19 0.025 10. BD ( 1) N 8 - B 11 /116. BD*( 1) N 8 - B 12 5.00 1.19 0.069 11. BD ( 1) N 8 - B 12 / 87. RY*( 2) B 11 1.29 1.11 0.034 11. BD ( 1) N 8 - B 12 /106. BD*( 1) H 1 - B 11 1.52 1.20 0.038 11. BD ( 1) N 8 - B 12 /107. BD*( 1) H 2 - N 8 1.65 1.18 0.039 11. BD ( 1) N 8 - B 12 /109. BD*( 1) H 4 - N 7 1.89 1.18 0.042 11. BD ( 1) N 8 - B 12 /115. BD*( 1) N 8 - B 11 5.00 1.19 0.069 11. BD ( 1) N 8 - B 12 /119. BD*( 1) N 9 - B 11 0.63 1.19 0.025 12. BD ( 2) N 8 - B 12 / 27. RY*( 2) H 2 0.74 2.54 0.040 12. BD ( 2) N 8 - B 12 / 88. RY*( 3) B 11 0.95 1.85 0.039 12. BD ( 2) N 8 - B 12 / 92. RY*( 7) B 11 1.17 1.08 0.033 12. BD ( 2) N 8 - B 12 /117. BD*( 2) N 8 - B 12 0.72 0.33 0.014 12. BD ( 2) N 8 - B 12 /120. BD*( 2) N 9 - B 11 37.57 0.33 0.100 13. BD ( 1) N 9 - B 10 / 87. RY*( 2) B 11 1.29 1.11 0.034 13. BD ( 1) N 9 - B 10 /106. BD*( 1) H 1 - B 11 1.52 1.20 0.038 13. BD ( 1) N 9 - B 10 /109. BD*( 1) H 4 - N 7 1.89 1.18 0.042 13. BD ( 1) N 9 - B 10 /111. BD*( 1) H 6 - N 9 1.65 1.18 0.039 13. BD ( 1) N 9 - B 10 /115. BD*( 1) N 8 - B 11 0.63 1.19 0.025 13. BD ( 1) N 9 - B 10 /119. BD*( 1) N 9 - B 11 5.00 1.19 0.069 14. BD ( 1) N 9 - B 11 / 77. RY*( 2) B 10 1.29 1.11 0.034 14. BD ( 1) N 9 - B 11 /107. BD*( 1) H 2 - N 8 1.89 1.18 0.042 14. BD ( 1) N 9 - B 11 /110. BD*( 1) H 5 - B 10 1.52 1.20 0.038 14. BD ( 1) N 9 - B 11 /111. BD*( 1) H 6 - N 9 1.65 1.18 0.039 14. BD ( 1) N 9 - B 11 /112. BD*( 1) N 7 - B 10 0.63 1.19 0.025 14. BD ( 1) N 9 - B 11 /118. BD*( 1) N 9 - B 10 5.00 1.19 0.069 15. BD ( 2) N 9 - B 11 / 43. RY*( 2) H 6 0.74 2.54 0.040 15. BD ( 2) N 9 - B 11 / 78. RY*( 3) B 10 0.95 1.85 0.039 15. BD ( 2) N 9 - B 11 / 82. RY*( 7) B 10 1.17 1.08 0.033 15. BD ( 2) N 9 - B 11 /113. BD*( 2) N 7 - B 10 37.57 0.33 0.100 15. BD ( 2) N 9 - B 11 /120. BD*( 2) N 9 - B 11 0.72 0.33 0.014 16. CR ( 1) N 7 / 77. RY*( 2) B 10 1.82 14.56 0.145 16. CR ( 1) N 7 / 97. RY*( 2) B 12 1.82 14.56 0.145 16. CR ( 1) N 7 /112. BD*( 1) N 7 - B 10 0.75 14.64 0.094 16. CR ( 1) N 7 /114. BD*( 1) N 7 - B 12 0.75 14.64 0.094 17. CR ( 1) N 8 / 87. RY*( 2) B 11 1.82 14.56 0.145 17. CR ( 1) N 8 / 97. RY*( 2) B 12 1.82 14.56 0.145 17. CR ( 1) N 8 /115. BD*( 1) N 8 - B 11 0.75 14.64 0.094 17. CR ( 1) N 8 /116. BD*( 1) N 8 - B 12 0.75 14.64 0.094 18. CR ( 1) N 9 / 77. RY*( 2) B 10 1.82 14.56 0.145 18. CR ( 1) N 9 / 87. RY*( 2) B 11 1.82 14.56 0.145 18. CR ( 1) N 9 /118. BD*( 1) N 9 - B 10 0.75 14.64 0.094 18. CR ( 1) N 9 /119. BD*( 1) N 9 - B 11 0.75 14.64 0.094 19. CR ( 1) B 10 /109. BD*( 1) H 4 - N 7 0.94 7.14 0.074 19. CR ( 1) B 10 /111. BD*( 1) H 6 - N 9 0.94 7.14 0.074 19. CR ( 1) B 10 /114. BD*( 1) N 7 - B 12 2.03 7.16 0.108 19. CR ( 1) B 10 /119. BD*( 1) N 9 - B 11 2.03 7.16 0.108 20. CR ( 1) B 11 /107. BD*( 1) H 2 - N 8 0.94 7.14 0.074 20. CR ( 1) B 11 /111. BD*( 1) H 6 - N 9 0.94 7.14 0.074 20. CR ( 1) B 11 /116. BD*( 1) N 8 - B 12 2.03 7.16 0.108 20. CR ( 1) B 11 /118. BD*( 1) N 9 - B 10 2.03 7.16 0.108 21. CR ( 1) B 12 /107. BD*( 1) H 2 - N 8 0.94 7.14 0.074 21. CR ( 1) B 12 /109. BD*( 1) H 4 - N 7 0.94 7.14 0.074 21. CR ( 1) B 12 /112. BD*( 1) N 7 - B 10 2.03 7.16 0.108 21. CR ( 1) B 12 /115. BD*( 1) N 8 - B 11 2.03 7.16 0.108 113. BD*( 2) N 7 - B 10 / 78. RY*( 3) B 10 0.52 1.51 0.084 113. BD*( 2) N 7 - B 10 / 82. RY*( 7) B 10 1.60 0.75 0.104 117. BD*( 2) N 8 - B 12 / 98. RY*( 3) B 12 0.52 1.51 0.084 117. BD*( 2) N 8 - B 12 /102. RY*( 7) B 12 1.60 0.75 0.104 120. BD*( 2) N 9 - B 11 / 88. RY*( 3) B 11 0.52 1.51 0.084 120. BD*( 2) N 9 - B 11 / 92. RY*( 7) B 11 1.60 0.75 0.104 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6B3N3) 1. BD ( 1) H 1 - B 11 1.98670 -0.40393 116(v),118(v),56(v),66(v) 2. BD ( 1) H 2 - N 8 1.98495 -0.61481 114(v),119(v),115(g),116(g) 86(v),96(v) 3. BD ( 1) H 3 - B 12 1.98670 -0.40393 112(v),115(v),46(v),56(v) 4. BD ( 1) H 4 - N 7 1.98495 -0.61481 116(v),118(v),112(g),114(g) 76(v),96(v) 5. BD ( 1) H 5 - B 10 1.98670 -0.40393 114(v),119(v),46(v),66(v) 6. BD ( 1) H 6 - N 9 1.98495 -0.61481 112(v),115(v),118(g),119(g) 76(v),86(v) 7. BD ( 1) N 7 - B 10 1.98438 -0.68871 114(g),111(v),109(g),108(v) 97(v),116(v) 8. BD ( 2) N 7 - B 10 1.82090 -0.27139 117(v),102(v),98(v),35(v) 113(g) 9. BD ( 1) N 7 - B 12 1.98438 -0.68871 112(g),107(v),109(g),110(v) 77(v),118(v) 10. BD ( 1) N 8 - B 11 1.98438 -0.68871 116(g),111(v),107(g),108(v) 97(v),114(v) 11. BD ( 1) N 8 - B 12 1.98438 -0.68871 115(g),109(v),107(g),106(v) 87(v),119(v) 12. BD ( 2) N 8 - B 12 1.82090 -0.27139 120(v),92(v),88(v),27(v) 117(g) 13. BD ( 1) N 9 - B 10 1.98438 -0.68871 119(g),109(v),111(g),106(v) 87(v),115(v) 14. BD ( 1) N 9 - B 11 1.98438 -0.68871 118(g),107(v),111(g),110(v) 77(v),112(v) 15. BD ( 2) N 9 - B 11 1.82090 -0.27139 113(v),82(v),78(v),43(v) 120(g) 16. CR ( 1) N 7 1.99943 -14.13097 77(v),97(v),112(g),114(g) 17. CR ( 1) N 8 1.99943 -14.13097 87(v),97(v),115(g),116(g) 18. CR ( 1) N 9 1.99943 -14.13097 77(v),87(v),118(g),119(g) 19. CR ( 1) B 10 1.99917 -6.65247 114(v),119(v),109(v),111(v) 20. CR ( 1) B 11 1.99917 -6.65247 116(v),118(v),107(v),111(v) 21. CR ( 1) B 12 1.99917 -6.65247 112(v),115(v),107(v),109(v) 22. RY*( 1) H 1 0.00026 0.73512 23. RY*( 2) H 1 0.00001 2.39949 24. RY*( 3) H 1 0.00001 2.96290 25. RY*( 4) H 1 0.00001 2.22599 26. RY*( 1) H 2 0.00102 0.69911 27. RY*( 2) H 2 0.00039 2.26810 28. RY*( 3) H 2 0.00035 2.51063 29. RY*( 4) H 2 0.00001 3.01240 30. RY*( 1) H 3 0.00026 0.73512 31. RY*( 2) H 3 0.00001 2.82214 32. RY*( 3) H 3 0.00001 2.54026 33. RY*( 4) H 3 0.00001 2.22599 34. RY*( 1) H 4 0.00102 0.69911 35. RY*( 2) H 4 0.00039 2.26810 36. RY*( 3) H 4 0.00035 2.51063 37. RY*( 4) H 4 0.00001 3.01240 38. RY*( 1) H 5 0.00026 0.73512 39. RY*( 2) H 5 0.00001 2.82214 40. RY*( 3) H 5 0.00001 2.54026 41. RY*( 4) H 5 0.00001 2.22599 42. RY*( 1) H 6 0.00102 0.69911 43. RY*( 2) H 6 0.00039 2.26810 44. RY*( 3) H 6 0.00035 2.51063 45. RY*( 4) H 6 0.00001 3.01240 46. RY*( 1) N 7 0.00156 1.47218 47. RY*( 2) N 7 0.00095 1.19036 48. RY*( 3) N 7 0.00010 2.12739 49. RY*( 4) N 7 0.00009 1.25284 50. RY*( 5) N 7 0.00004 1.98326 51. RY*( 6) N 7 0.00003 2.50496 52. RY*( 7) N 7 0.00002 3.43745 53. RY*( 8) N 7 0.00000 1.51113 54. RY*( 9) N 7 0.00001 2.49541 55. RY*( 10) N 7 0.00001 2.22085 56. RY*( 1) N 8 0.00156 1.47218 57. RY*( 2) N 8 0.00095 1.19036 58. RY*( 3) N 8 0.00010 2.12739 59. RY*( 4) N 8 0.00009 1.25284 60. RY*( 5) N 8 0.00004 1.98326 61. RY*( 6) N 8 0.00003 2.50496 62. RY*( 7) N 8 0.00002 3.44092 63. RY*( 8) N 8 0.00000 1.51113 64. RY*( 9) N 8 0.00001 2.49073 65. RY*( 10) N 8 0.00001 2.22206 66. RY*( 1) N 9 0.00156 1.47218 67. RY*( 2) N 9 0.00095 1.19036 68. RY*( 3) N 9 0.00010 2.12739 69. RY*( 4) N 9 0.00009 1.25284 70. RY*( 5) N 9 0.00004 1.98326 71. RY*( 6) N 9 0.00003 2.50496 72. RY*( 7) N 9 0.00002 3.44092 73. RY*( 8) N 9 0.00000 1.51113 74. RY*( 9) N 9 0.00001 2.49073 75. RY*( 10) N 9 0.00001 2.22206 76. RY*( 1) B 10 0.00332 0.91847 77. RY*( 2) B 10 0.00272 0.42622 78. RY*( 3) B 10 0.00202 1.57571 79. RY*( 4) B 10 0.00072 0.92292 80. RY*( 5) B 10 0.00042 2.00895 81. RY*( 6) B 10 0.00021 2.78018 82. RY*( 7) B 10 0.00012 0.81069 83. RY*( 8) B 10 0.00000 2.16660 84. RY*( 9) B 10 0.00000 1.14392 85. RY*( 10) B 10 0.00001 1.89134 86. RY*( 1) B 11 0.00332 0.91847 87. RY*( 2) B 11 0.00272 0.42622 88. RY*( 3) B 11 0.00202 1.57571 89. RY*( 4) B 11 0.00072 0.92292 90. RY*( 5) B 11 0.00042 2.00895 91. RY*( 6) B 11 0.00021 2.78018 92. RY*( 7) B 11 0.00012 0.81069 93. RY*( 8) B 11 0.00000 1.14392 94. RY*( 9) B 11 0.00000 2.16895 95. RY*( 10) B 11 0.00001 1.88899 96. RY*( 1) B 12 0.00332 0.91847 97. RY*( 2) B 12 0.00272 0.42622 98. RY*( 3) B 12 0.00202 1.57571 99. RY*( 4) B 12 0.00072 0.92292 100. RY*( 5) B 12 0.00042 2.00895 101. RY*( 6) B 12 0.00021 2.78018 102. RY*( 7) B 12 0.00012 0.81069 103. RY*( 8) B 12 0.00000 2.16660 104. RY*( 9) B 12 0.00000 1.14392 105. RY*( 10) B 12 0.00001 1.89134 106. BD*( 1) H 1 - B 11 0.00614 0.50974 107. BD*( 1) H 2 - N 8 0.01234 0.49139 108. BD*( 1) H 3 - B 12 0.00614 0.50974 109. BD*( 1) H 4 - N 7 0.01234 0.49139 110. BD*( 1) H 5 - B 10 0.00614 0.50974 111. BD*( 1) H 6 - N 9 0.01234 0.49139 112. BD*( 1) N 7 - B 10 0.01539 0.50520 113. BD*( 2) N 7 - B 10 0.17642 0.06321 117(v),120(v),82(g),78(g) 114. BD*( 1) N 7 - B 12 0.01539 0.50520 115. BD*( 1) N 8 - B 11 0.01539 0.50520 116. BD*( 1) N 8 - B 12 0.01539 0.50520 117. BD*( 2) N 8 - B 12 0.17642 0.06321 120(v),113(v),102(g),98(g) 118. BD*( 1) N 9 - B 10 0.01539 0.50520 119. BD*( 1) N 9 - B 11 0.01539 0.50520 120. BD*( 2) N 9 - B 11 0.17642 0.06321 117(v),113(v),92(g),88(g) ------------------------------- Total Lewis 41.27971 ( 98.2850%) Valence non-Lewis 0.67703 ( 1.6120%) Rydberg non-Lewis 0.04325 ( 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 --- -3.0542 -0.0725 -0.0036 0.0178 1.3273 1.3345 Low frequencies --- 289.7139 289.7147 404.4142 Diagonal vibrational polarizability: 7.3607629 7.3606409 14.1149420 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 -- 289.7139 289.7147 404.4142 Red. masses -- 2.9242 2.9243 1.9250 Frc consts -- 0.1446 0.1446 0.1855 IR Inten -- 0.0000 0.0000 23.5315 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.18 0.00 0.00 0.67 0.00 0.00 -0.53 2 1 0.00 0.00 0.26 0.00 0.00 -0.07 0.00 0.00 -0.16 3 1 0.00 0.00 -0.49 0.00 0.00 -0.49 0.00 0.00 -0.53 4 1 0.00 0.00 -0.07 0.00 0.00 0.26 0.00 0.00 -0.16 5 1 0.00 0.00 0.67 0.00 0.00 -0.18 0.00 0.00 -0.53 6 1 0.00 0.00 -0.19 0.00 0.00 -0.19 0.00 0.00 -0.16 7 7 0.00 0.00 -0.06 0.00 0.00 0.24 0.00 0.00 0.13 8 7 0.00 0.00 0.24 0.00 0.00 -0.06 0.00 0.00 0.13 9 7 0.00 0.00 -0.17 0.00 0.00 -0.17 0.00 0.00 0.13 10 5 0.00 0.00 0.22 0.00 0.00 -0.06 0.00 0.00 -0.10 11 5 0.00 0.00 -0.06 0.00 0.00 0.22 0.00 0.00 -0.10 12 5 0.00 0.00 -0.16 0.00 0.00 -0.16 0.00 0.00 -0.10 4 5 6 E' E' E" Frequencies -- 525.0614 525.0642 710.3701 Red. masses -- 6.4513 6.4513 1.1572 Frc consts -- 1.0479 1.0479 0.3441 IR Inten -- 0.6341 0.6343 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.07 -0.34 0.00 -0.24 0.09 0.00 0.00 0.00 0.03 2 1 0.01 0.20 0.00 0.32 -0.13 0.00 0.00 0.00 0.77 3 1 -0.13 -0.28 0.00 -0.31 0.03 0.00 0.00 0.00 0.09 4 1 0.05 0.35 0.00 0.17 -0.09 0.00 0.00 0.00 -0.21 5 1 -0.04 -0.26 0.00 -0.33 0.12 0.00 0.00 0.00 -0.13 6 1 0.16 0.24 0.00 0.28 0.02 0.00 0.00 0.00 -0.57 7 7 -0.05 0.35 0.00 -0.17 -0.09 0.00 0.00 0.00 0.02 8 7 -0.17 -0.10 0.00 0.28 -0.22 0.00 0.00 0.00 -0.07 9 7 0.29 0.02 0.00 0.16 0.24 0.00 0.00 0.00 0.05 10 5 0.14 0.06 0.00 -0.28 0.20 0.00 0.00 0.00 0.05 11 5 0.03 -0.35 0.00 0.13 0.09 0.00 0.00 0.00 -0.01 12 5 -0.27 -0.05 0.00 -0.17 -0.21 0.00 0.00 0.00 -0.04 7 8 9 E" A2" A1' Frequencies -- 710.3722 732.4870 864.4427 Red. masses -- 1.1572 1.2622 7.4065 Frc consts -- 0.3441 0.3990 3.2609 IR Inten -- 0.0000 59.8541 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.13 0.00 0.00 0.08 0.00 -0.02 0.00 2 1 0.00 0.00 -0.21 0.00 0.00 0.56 0.36 -0.21 0.00 3 1 0.00 0.00 0.09 0.00 0.00 0.08 0.02 0.01 0.00 4 1 0.00 0.00 0.77 0.00 0.00 0.56 0.00 0.41 0.00 5 1 0.00 0.00 0.03 0.00 0.00 0.08 -0.02 0.01 0.00 6 1 0.00 0.00 -0.57 0.00 0.00 0.56 -0.36 -0.21 0.00 7 7 0.00 0.00 -0.07 0.00 0.00 0.02 0.00 0.41 0.00 8 7 0.00 0.00 0.02 0.00 0.00 0.02 0.35 -0.20 0.00 9 7 0.00 0.00 0.05 0.00 0.00 0.02 -0.35 -0.20 0.00 10 5 0.00 0.00 -0.01 0.00 0.00 -0.09 -0.01 0.00 0.00 11 5 0.00 0.00 0.05 0.00 0.00 -0.09 0.00 -0.01 0.00 12 5 0.00 0.00 -0.04 0.00 0.00 -0.09 0.01 0.00 0.00 10 11 12 E" E" A2" Frequencies -- 927.5679 927.5682 936.9567 Red. masses -- 1.4801 1.4801 1.4556 Frc consts -- 0.7503 0.7503 0.7529 IR Inten -- 0.0000 0.0000 236.2092 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.75 0.00 0.00 -0.20 0.00 0.00 0.49 2 1 0.00 0.00 -0.05 0.00 0.00 0.18 0.00 0.00 -0.28 3 1 0.00 0.00 -0.55 0.00 0.00 -0.55 0.00 0.00 0.49 4 1 0.00 0.00 0.18 0.00 0.00 -0.05 0.00 0.00 -0.28 5 1 0.00 0.00 -0.20 0.00 0.00 0.75 0.00 0.00 0.49 6 1 0.00 0.00 -0.13 0.00 0.00 -0.13 0.00 0.00 -0.28 7 7 0.00 0.00 -0.05 0.00 0.00 0.01 0.00 0.00 0.06 8 7 0.00 0.00 0.01 0.00 0.00 -0.05 0.00 0.00 0.06 9 7 0.00 0.00 0.04 0.00 0.00 0.04 0.00 0.00 0.06 10 5 0.00 0.00 0.04 0.00 0.00 -0.16 0.00 0.00 -0.10 11 5 0.00 0.00 -0.16 0.00 0.00 0.04 0.00 0.00 -0.10 12 5 0.00 0.00 0.12 0.00 0.00 0.12 0.00 0.00 -0.10 13 14 15 ?A ?A ?A Frequencies -- 944.4926 944.4957 944.9363 Red. masses -- 1.6463 1.6463 5.7235 Frc consts -- 0.8653 0.8653 3.0110 IR Inten -- 0.0039 0.0039 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.18 -0.13 0.00 0.68 0.03 0.00 0.00 0.42 0.00 2 1 0.18 0.26 0.00 -0.04 0.12 0.00 -0.01 0.00 0.00 3 1 -0.33 0.38 0.00 0.16 -0.48 0.00 -0.36 -0.21 0.00 4 1 0.08 -0.09 0.00 0.31 0.02 0.00 0.00 -0.01 0.00 5 1 0.37 0.57 0.00 -0.02 0.22 0.00 0.36 -0.21 0.00 6 1 -0.17 0.16 0.00 0.06 -0.23 0.00 0.01 0.00 0.00 7 7 0.01 -0.09 0.00 0.05 0.02 0.00 0.00 0.01 0.00 8 7 0.04 0.03 0.00 -0.07 0.05 0.00 0.01 0.00 0.00 9 7 -0.07 0.00 0.00 -0.04 -0.06 0.00 -0.01 0.00 0.00 10 5 0.08 0.07 0.00 -0.10 0.09 0.00 0.34 -0.20 0.00 11 5 0.03 -0.13 0.00 0.11 0.03 0.00 0.00 0.40 0.00 12 5 -0.12 0.02 0.00 -0.04 -0.11 0.00 -0.34 -0.20 0.00 16 17 18 A2' E' E' Frequencies -- 1051.8571 1080.6694 1080.6701 Red. masses -- 1.0306 1.2598 1.2598 Frc consts -- 0.6718 0.8668 0.8668 IR Inten -- 0.0000 0.1999 0.2001 Atom AN X Y Z X Y Z X Y Z 1 1 0.49 0.00 0.00 -0.50 0.01 0.00 -0.13 -0.05 0.00 2 1 -0.15 -0.26 0.00 0.05 0.16 0.00 0.31 0.51 0.00 3 1 -0.25 0.43 0.00 -0.21 0.30 0.00 0.15 -0.34 0.00 4 1 0.30 0.00 0.00 0.60 0.01 0.00 0.16 -0.04 0.00 5 1 -0.25 -0.43 0.00 -0.11 -0.09 0.00 -0.24 -0.44 0.00 6 1 -0.15 0.26 0.00 0.20 -0.39 0.00 -0.24 0.36 0.00 7 7 0.02 0.00 0.00 0.09 0.01 0.00 0.02 -0.03 0.00 8 7 -0.01 -0.02 0.00 -0.02 0.04 0.00 0.05 0.08 0.00 9 7 -0.01 0.02 0.00 0.01 -0.07 0.00 -0.06 0.05 0.00 10 5 0.00 0.01 0.00 -0.05 0.02 0.00 0.00 -0.03 0.00 11 5 -0.01 0.00 0.00 -0.02 0.01 0.00 -0.01 -0.05 0.00 12 5 0.00 -0.01 0.00 -0.04 0.00 0.00 -0.02 -0.03 0.00 19 20 21 A2' A2' E' Frequencies -- 1245.2885 1314.0833 1400.1245 Red. masses -- 4.3222 1.4705 1.9480 Frc consts -- 3.9490 1.4961 2.2499 IR Inten -- 0.0000 0.0000 10.9401 Atom AN X Y Z X Y Z X Y Z 1 1 0.28 0.00 0.00 -0.24 0.00 0.00 -0.12 -0.10 0.00 2 1 0.19 0.33 0.00 -0.26 -0.44 0.00 -0.27 -0.52 0.00 3 1 -0.14 0.25 0.00 0.12 -0.21 0.00 0.10 -0.32 0.00 4 1 -0.38 0.00 0.00 0.51 0.00 0.00 -0.16 -0.09 0.00 5 1 -0.14 -0.25 0.00 0.12 0.21 0.00 -0.20 -0.40 0.00 6 1 0.19 -0.33 0.00 -0.26 0.44 0.00 0.16 -0.41 0.00 7 7 -0.15 0.00 0.00 -0.11 0.00 0.00 0.02 -0.08 0.00 8 7 0.07 0.13 0.00 0.05 0.09 0.00 0.05 0.05 0.00 9 7 0.07 -0.13 0.00 0.05 -0.09 0.00 -0.08 0.02 0.00 10 5 0.14 0.25 0.00 0.01 0.01 0.00 0.12 0.16 0.00 11 5 -0.29 0.00 0.00 -0.01 0.00 0.00 0.05 -0.07 0.00 12 5 0.14 -0.25 0.00 0.01 -0.01 0.00 -0.12 0.10 0.00 22 23 24 E' E' E' Frequencies -- 1400.1259 1492.2209 1492.2210 Red. masses -- 1.9480 4.2294 4.2294 Frc consts -- 2.2499 5.5488 5.5487 IR Inten -- 10.9452 493.9311 493.9332 Atom AN X Y Z X Y Z X Y Z 1 1 0.45 -0.03 0.00 0.06 -0.19 0.00 0.24 0.05 0.00 2 1 0.15 0.09 0.00 -0.31 -0.50 0.00 0.00 -0.18 0.00 3 1 0.23 -0.25 0.00 -0.21 0.08 0.00 -0.03 -0.22 0.00 4 1 0.59 -0.02 0.00 -0.16 0.09 0.00 -0.59 -0.02 0.00 5 1 0.15 0.05 0.00 0.16 0.18 0.00 -0.13 0.15 0.00 6 1 0.27 -0.34 0.00 0.27 -0.34 0.00 -0.16 0.40 0.00 7 7 -0.07 -0.02 0.00 0.07 0.09 0.00 0.27 -0.02 0.00 8 7 0.06 -0.06 0.00 0.12 0.25 0.00 0.12 0.02 0.00 9 7 0.02 0.07 0.00 -0.04 0.21 0.00 0.16 -0.14 0.00 10 5 0.04 -0.08 0.00 -0.09 -0.24 0.00 -0.18 0.02 0.00 11 5 -0.20 -0.02 0.00 -0.07 -0.17 0.00 -0.26 0.04 0.00 12 5 -0.03 0.15 0.00 -0.01 -0.22 0.00 -0.20 0.10 0.00 25 26 27 E' E' A1' Frequencies -- 2641.2337 2641.2341 2651.1478 Red. masses -- 1.0987 1.0987 1.1009 Frc consts -- 4.5159 4.5159 4.5591 IR Inten -- 283.5652 283.5648 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.78 0.00 0.00 -0.21 0.00 0.00 0.57 0.00 2 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 3 1 0.50 0.29 0.00 0.50 0.29 0.00 -0.50 -0.29 0.00 4 1 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 5 1 -0.18 0.10 0.00 0.68 -0.39 0.00 0.50 -0.29 0.00 6 1 0.00 -0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 5 0.02 -0.01 0.00 -0.06 0.04 0.00 -0.05 0.03 0.00 11 5 0.00 -0.08 0.00 0.00 0.02 0.00 0.00 -0.06 0.00 12 5 -0.05 -0.03 0.00 -0.05 -0.03 0.00 0.05 0.03 0.00 28 29 30 A1' E' E' Frequencies -- 3641.6655 3643.4904 3643.4908 Red. masses -- 1.0768 1.0761 1.0761 Frc consts -- 8.4138 8.4168 8.4168 IR Inten -- 0.0000 39.7164 39.7182 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.50 -0.29 0.00 -0.18 0.10 0.00 0.68 -0.39 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.58 0.00 0.00 0.79 0.00 0.00 -0.21 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.50 -0.29 0.00 0.50 0.29 0.00 0.50 0.29 0.00 7 7 0.00 -0.04 0.00 0.00 -0.06 0.00 0.00 0.02 0.00 8 7 -0.04 0.02 0.00 0.01 -0.01 0.00 -0.05 0.03 0.00 9 7 0.04 0.02 0.00 -0.04 -0.02 0.00 -0.04 -0.02 0.00 10 5 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 5 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 1 and mass 1.00783 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 5 and mass 11.00931 Atom 11 has atomic number 5 and mass 11.00931 Atom 12 has atomic number 5 and mass 11.00931 Molecular mass: 81.08409 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 342.55881 342.55881 685.11763 X -0.03683 0.99932 0.00000 Y 0.99932 0.03683 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 6. Rotational temperatures (Kelvin) 0.25284 0.25284 0.12642 Rotational constants (GHZ): 5.26841 5.26841 2.63421 Zero-point vibrational energy 245815.7 (Joules/Mol) 58.75137 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 416.83 416.83 581.86 755.45 755.45 (Kelvin) 1022.06 1022.07 1053.88 1243.74 1334.56 1334.56 1348.07 1358.91 1358.92 1359.55 1513.39 1554.84 1554.84 1791.69 1890.67 2014.46 2014.47 2146.97 2146.97 3800.14 3800.14 3814.41 5239.54 5242.16 5242.16 Zero-point correction= 0.093626 (Hartree/Particle) Thermal correction to Energy= 0.098836 Thermal correction to Enthalpy= 0.099780 Thermal correction to Gibbs Free Energy= 0.067193 Sum of electronic and zero-point Energies= -242.590972 Sum of electronic and thermal Energies= -242.585762 Sum of electronic and thermal Enthalpies= -242.584818 Sum of electronic and thermal Free Energies= -242.617406 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 62.021 20.443 68.587 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.093 Rotational 0.889 2.981 22.328 Vibrational 60.243 14.481 7.166 Vibration 1 0.686 1.693 1.476 Vibration 2 0.686 1.693 1.476 Vibration 3 0.770 1.461 0.947 Vibration 4 0.880 1.195 0.598 Vibration 5 0.880 1.195 0.598 Q Log10(Q) Ln(Q) Total Bot 0.124064D-30 -30.906355 -71.164511 Total V=0 0.144094D+13 12.158647 27.996318 Vib (Bot) 0.255549D-42 -42.592526 -98.072916 Vib (Bot) 1 0.660179D+00 -0.180338 -0.415244 Vib (Bot) 2 0.660177D+00 -0.180339 -0.415247 Vib (Bot) 3 0.439299D+00 -0.357240 -0.822576 Vib (Bot) 4 0.305990D+00 -0.514293 -1.184203 Vib (Bot) 5 0.305988D+00 -0.514296 -1.184211 Vib (V=0) 0.296808D+01 0.472475 1.087914 Vib (V=0) 1 0.132815D+01 0.123248 0.283789 Vib (V=0) 2 0.132815D+01 0.123247 0.283788 Vib (V=0) 3 0.116557D+01 0.066538 0.153210 Vib (V=0) 4 0.108620D+01 0.035910 0.082685 Vib (V=0) 5 0.108620D+01 0.035909 0.082684 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.286985D+08 7.457859 17.172354 Rotational 0.169166D+05 4.228313 9.736050 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000000 0.000083101 0.000000000 2 1 0.000021496 -0.000012411 0.000000000 3 1 -0.000071968 -0.000041551 0.000000000 4 1 0.000000000 0.000024822 0.000000000 5 1 0.000071968 -0.000041551 0.000000000 6 1 -0.000021496 -0.000012411 0.000000000 7 7 0.000000000 -0.000002993 0.000000000 8 7 -0.000002592 0.000001497 0.000000000 9 7 0.000002592 0.000001497 0.000000000 10 5 -0.000167323 0.000096604 0.000000000 11 5 0.000000000 -0.000193208 0.000000000 12 5 0.000167323 0.000096604 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000193208 RMS 0.000061142 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 --- 0.00862 0.00862 0.01376 0.02655 0.03930 Eigenvalues --- 0.03930 0.04349 0.04723 0.04723 0.05460 Eigenvalues --- 0.05460 0.08140 0.08140 0.13847 0.16584 Eigenvalues --- 0.16584 0.17008 0.17469 0.22399 0.32883 Eigenvalues --- 0.32883 0.60007 0.60008 0.71563 0.74220 Eigenvalues --- 0.99816 0.99816 1.15138 1.15138 1.15386 Angle between quadratic step and forces= 17.89 degrees. ClnCor: largest displacement from symmetrization is 6.05D-09 for atom 11. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 9.93D-16 for atom 4. 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 5.00002 0.00008 0.00000 0.00007 0.00007 5.00009 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 -3.95918 0.00002 0.00000 0.00009 0.00009 -3.95909 Y2 2.28583 -0.00001 0.00000 -0.00005 -0.00005 2.28578 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 -4.33014 -0.00007 0.00000 -0.00006 -0.00006 -4.33020 Y3 -2.50001 -0.00004 0.00000 -0.00003 -0.00003 -2.50004 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 -4.57167 0.00002 0.00000 0.00011 0.00011 -4.57156 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 4.33014 0.00007 0.00000 0.00006 0.00006 4.33020 Y5 -2.50001 -0.00004 0.00000 -0.00003 -0.00003 -2.50004 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 3.95918 -0.00002 0.00000 -0.00009 -0.00009 3.95909 Y6 2.28583 -0.00001 0.00000 -0.00005 -0.00005 2.28578 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 -2.66354 0.00000 0.00000 0.00004 0.00004 -2.66350 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 -2.30669 0.00000 0.00000 0.00004 0.00004 -2.30666 Y8 1.33177 0.00000 0.00000 -0.00002 -0.00002 1.33175 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X9 2.30669 0.00000 0.00000 -0.00004 -0.00004 2.30666 Y9 1.33177 0.00000 0.00000 -0.00002 -0.00002 1.33175 Z9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X10 2.37457 -0.00017 0.00000 -0.00025 -0.00025 2.37432 Y10 -1.37096 0.00010 0.00000 0.00015 0.00015 -1.37081 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 2.74192 -0.00019 0.00000 -0.00029 -0.00029 2.74162 Z11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X12 -2.37457 0.00017 0.00000 0.00025 0.00025 -2.37432 Y12 -1.37096 0.00010 0.00000 0.00015 0.00015 -1.37081 Z12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000193 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.000292 0.001800 YES RMS Displacement 0.000093 0.001200 YES Predicted change in Energy=-9.708909D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-129|Freq|RB3LYP|6-31G(d,p)|B3H6N3|SA7516|04 -May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|H,-0.0000000063,2.64 58964,0.|H,-2.0951088328,1.2096116451,0.|H,-2.2914134924,-1.3229482008 ,0.|H,0.0000000057,-2.4192232908,0.|H,2.2914134986,-1.3229481899,0.|H, 2.0951088271,1.209611655,0.|N,0.0000000033,-1.40948403,0.|N,-1.2206489 806,0.7047420168,0.|N,1.2206489772,0.7047420225,0.|B,1.25656747,-0.725 47956,0.|B,-0.0000000034,1.4509591352,0.|B,-1.2565674666,-0.725479566, 0.||Version=EM64W-G09RevD.01|State=1-A1'|HF=-242.6845987|RMSD=3.609e-0 09|RMSF=6.114e-005|ZeroPoint=0.0936263|Thermal=0.0988363|Dipole=0.,0., 0.|DipoleDeriv=-0.1306761,0.,0.,0.,-0.3636107,0.,0.,0.,-0.1249027,0.14 09449,0.0237192,0.,0.0237115,0.1683352,0.,0.,0.,0.2573518,-0.305378,-0 .1008597,0.,-0.1008602,-0.1889061,0.,0.,0.,-0.1248987,0.1820219,0.0000 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YOU CANNOT PULL ON ONE END WITHOUT MAKING THE OTHER END MOVE. -- GREG WETTSTEIN Job cpu time: 0 days 0 hours 1 minutes 38.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri May 04 16:06:13 2018.