Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4888. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 23-May-2018 ****************************************** %chk=H:\Y2 labs\Computational labs\MO\Aromaticity\Borazine\hyc116_borazine_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; -------------------------- Borazine frequency and MOs -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 0. -2.6459 0. H -2.09511 -1.20961 0. H -2.29142 1.32295 0. H 0. 2.41923 0. H 2.29142 1.32295 0. H 2.09511 -1.20961 0. N 0. 1.40948 0. N -1.22064 -0.70474 0. N 1.22064 -0.70474 0. B 1.25658 0.72548 0. B -1.25658 0.72548 0. B 0. -1.45097 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 -2.645900 0.000000 2 1 0 -2.095113 -1.209614 0.000000 3 1 0 -2.291416 1.322950 0.000000 4 1 0 0.000000 2.419228 0.000000 5 1 0 2.291416 1.322950 0.000000 6 1 0 2.095113 -1.209614 0.000000 7 7 0 0.000000 1.409479 0.000000 8 7 0 -1.220644 -0.704739 0.000000 9 7 0 1.220644 -0.704739 0.000000 10 5 0 1.256575 0.725484 0.000000 11 5 0 -1.256575 0.725484 0.000000 12 5 0 0.000000 -1.450967 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540161 0.000000 3 H 4.582833 2.540160 0.000000 4 H 5.065128 4.190226 2.540160 0.000000 5 H 4.582833 5.065128 4.582832 2.540160 0.000000 6 H 2.540161 4.190226 5.065128 4.190226 2.540160 7 N 4.055379 3.353975 2.293049 1.009749 2.293049 8 N 2.293050 1.009750 2.293049 3.353974 4.055378 9 N 2.293050 3.353974 4.055378 3.353974 2.293049 10 B 3.597945 3.870196 3.597945 2.108969 1.194932 11 B 3.597945 2.108969 1.194932 2.108969 3.597945 12 B 1.194933 2.108969 3.597944 3.870195 3.597944 6 7 8 9 10 6 H 0.000000 7 N 3.353975 0.000000 8 N 3.353974 2.441288 0.000000 9 N 1.009750 2.441288 2.441288 0.000000 10 B 2.108969 1.430675 2.860446 1.430674 0.000000 11 B 3.870196 1.430675 1.430674 2.860446 2.513150 12 B 2.108969 2.860446 1.430674 1.430674 2.513149 11 12 11 B 0.000000 12 B 2.513149 0.000000 Stoichiometry B3H6N3 Framework group C3H[SGH(B3H6N3)] Deg. of freedom 7 Full point group C3H NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.645900 0.000000 0.000000 2 1 0 -1.209614 2.095113 0.000000 3 1 0 1.322950 2.291417 0.000000 4 1 0 2.419228 0.000000 0.000000 5 1 0 1.322950 -2.291417 0.000000 6 1 0 -1.209614 -2.095113 0.000000 7 7 0 1.409479 0.000000 0.000000 8 7 0 -0.704739 1.220644 0.000000 9 7 0 -0.704739 -1.220644 0.000000 10 5 0 0.725484 -1.256575 0.000000 11 5 0 0.725484 1.256575 0.000000 12 5 0 -1.450968 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2684037 5.2684037 2.6342018 Standard basis: 6-31G(d,p) (6D, 7F) There are 90 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 90 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.7427046313 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= 8.27D-03 NBF= 90 30 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 90 30 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 (A') (E') (E') (A') (E') (E') (A') (E') (E') (A') (E') (E') (A') (E') (E') (A') (A") (E') (E') (E") (E") Virtual (E") (E") (A") (A') (E') (E') (A') (E') (E') (A') (E') (E') (A') (E') (E') (A") (E') (E') (E") (E") (A') (E') (E') (A') (A') (E") (E") (E') (E') (E') (E') (A") (A') (E') (E') (A') (A') (E') (E') (A") (A') (A") (E") (E") (E') (E') (E") (E") (A') (E') (E') (A') (A') (E') (E') (E') (E') (E") (E") (A") (E') (E') (A') (E") (E") (A') (A") (E') (E') (E") (E") (A') (E') (E') (A') (A") (E') (E') (E") (E") (E') (E') (A") (A') (E') (E') (A') (E') (E') (A') (E') (E') (A') (E') (E') (A') (E') (E') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=40482890. 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. DSYEVD-2 returned Info= 181 IAlg= 4 N= 90 NDim= 120 NE2= 6593050 trying DSYEV. SCF Done: E(RB3LYP) = -242.684582184 A.U. after 10 cycles NFock= 10 Conv=0.81D-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=40423315. 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 3.43D+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= 5.81D+00 6.73D-01. 15 vectors produced by pass 2 Test12= 1.39D-14 6.67D-09 XBig12= 2.05D-01 8.60D-02. 15 vectors produced by pass 3 Test12= 1.39D-14 6.67D-09 XBig12= 2.56D-03 8.40D-03. 15 vectors produced by pass 4 Test12= 1.39D-14 6.67D-09 XBig12= 2.81D-05 8.92D-04. 15 vectors produced by pass 5 Test12= 1.39D-14 6.67D-09 XBig12= 1.36D-07 5.41D-05. 12 vectors produced by pass 6 Test12= 1.39D-14 6.67D-09 XBig12= 4.44D-10 3.81D-06. 3 vectors produced by pass 7 Test12= 1.39D-14 6.67D-09 XBig12= 6.25D-13 1.53D-07. InvSVY: IOpt=1 It= 1 EMax= 1.16D-15 Solved reduced A of dimension 105 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') (A') (A') (E') (E') (A') (E') (E') (A') (E') (E') (E') (E') (A') (A') (A") (E') (E') (E") (E") Virtual (E") (E") (A') (E') (E') (A") (A') (E') (E') (A') (E') (E') (A') (E') (E') (A") (E') (E') (E") (E") (A') (E') (E') (A') (A') (E') (E') (E") (E") (E') (E') (A') (A") (A') (E') (E') (A') (E') (E') (A") (A') (A") (E") (E") (E') (E') (E") (E") (A') (E') (E') (A') (A') (E') (E') (E') (E') (E") (E") (A") (E') (E') (A') (E") (E") (A') (A") (E') (E') (E") (E") (A') (E') (E') (A') (A") (E') (E') (E") (E") (E') (E') (A") (E') (E') (A') (A') (E') (E') (A') (E') (E') (A') (E') (E') (A') (E') (E') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.31546 -14.31546 -14.31546 -6.74680 -6.74679 Alpha occ. eigenvalues -- -6.74679 -0.88851 -0.83512 -0.83512 -0.55131 Alpha occ. eigenvalues -- -0.52454 -0.52454 -0.43399 -0.43399 -0.43197 Alpha occ. eigenvalues -- -0.38649 -0.36129 -0.31995 -0.31995 -0.27590 Alpha occ. eigenvalues -- -0.27590 Alpha virt. eigenvalues -- 0.02422 0.02422 0.08953 0.11824 0.11824 Alpha virt. eigenvalues -- 0.12498 0.16905 0.19643 0.19643 0.24252 Alpha virt. eigenvalues -- 0.27182 0.27182 0.28709 0.34562 0.34562 Alpha virt. eigenvalues -- 0.42110 0.45497 0.45497 0.47913 0.47913 Alpha virt. eigenvalues -- 0.50085 0.55303 0.55303 0.63677 0.67010 Alpha virt. eigenvalues -- 0.76392 0.76392 0.79019 0.79019 0.83802 Alpha virt. eigenvalues -- 0.83802 0.87428 0.88028 0.88499 0.88911 Alpha virt. eigenvalues -- 0.88911 1.02091 1.07220 1.07220 1.09347 Alpha virt. eigenvalues -- 1.11083 1.12904 1.20958 1.20958 1.24712 Alpha virt. eigenvalues -- 1.24712 1.30855 1.30855 1.31037 1.42169 Alpha virt. eigenvalues -- 1.42169 1.49853 1.66268 1.74471 1.74471 Alpha virt. eigenvalues -- 1.80264 1.80264 1.84795 1.84795 1.91398 Alpha virt. eigenvalues -- 1.93277 1.93277 1.98908 2.14871 2.14871 Alpha virt. eigenvalues -- 2.29922 2.32516 2.33069 2.33069 2.34732 Alpha virt. eigenvalues -- 2.34732 2.35656 2.37693 2.37693 2.44112 Alpha virt. eigenvalues -- 2.47244 2.49617 2.49617 2.59835 2.59835 Alpha virt. eigenvalues -- 2.71119 2.71119 2.73525 2.90052 2.90052 Alpha virt. eigenvalues -- 2.90130 3.11325 3.14820 3.14820 3.15236 Alpha virt. eigenvalues -- 3.44217 3.44217 3.56572 3.62912 3.62912 Alpha virt. eigenvalues -- 4.02028 4.16618 4.16618 4.31303 Molecular Orbital Coefficients: 1 2 3 4 5 (E')--O (E')--O (A')--O (A')--O (E')--O Eigenvalues -- -14.31546 -14.31546 -14.31546 -6.74680 -6.74679 1 1 H 1S -0.00001 0.00000 0.00001 -0.00061 -0.00055 2 2S 0.00000 0.00000 0.00006 0.00411 -0.00033 3 3PX 0.00001 0.00000 -0.00002 -0.00002 0.00015 4 3PY 0.00000 -0.00001 0.00000 0.00000 0.00003 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S -0.00004 0.00017 0.00014 -0.00023 0.00002 7 2S 0.00007 -0.00030 -0.00033 0.00026 0.00036 8 3PX 0.00001 -0.00005 -0.00002 0.00012 -0.00020 9 3PY -0.00002 0.00008 0.00003 -0.00021 -0.00033 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S 0.00000 0.00000 0.00001 -0.00061 0.00008 12 2S 0.00000 0.00000 0.00006 0.00411 0.00005 13 3PX 0.00000 0.00001 0.00001 0.00001 -0.00007 14 3PY 0.00001 0.00000 0.00002 0.00001 0.00006 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S 0.00016 -0.00005 0.00014 -0.00023 -0.00002 17 2S -0.00030 0.00009 -0.00033 0.00026 -0.00043 18 3PX 0.00009 -0.00003 0.00004 -0.00024 0.00022 19 3PY 0.00000 -0.00001 0.00000 0.00000 0.00021 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S 0.00000 -0.00001 0.00001 -0.00061 0.00047 22 2S 0.00000 0.00000 0.00006 0.00411 0.00028 23 3PX -0.00001 -0.00001 0.00001 0.00001 0.00002 24 3PY -0.00001 0.00001 -0.00002 -0.00001 -0.00014 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S -0.00012 -0.00012 0.00014 -0.00023 0.00000 27 2S 0.00023 0.00022 -0.00033 0.00026 0.00006 28 3PX 0.00003 0.00004 -0.00002 0.00012 -0.00046 29 3PY 0.00006 0.00005 -0.00003 0.00021 0.00030 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 N 1S 0.77792 -0.22729 0.57308 -0.00007 0.00026 32 2S 0.02726 -0.00797 0.02017 0.00097 0.00014 33 2PX 0.00036 -0.00011 0.00025 -0.00038 0.00012 34 2PY 0.00000 0.00000 0.00000 0.00000 0.00010 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00353 -0.00103 0.00246 -0.00857 -0.00110 37 3PX -0.00011 0.00003 0.00010 0.00492 -0.00073 38 3PY -0.00001 -0.00003 0.00000 0.00000 -0.00120 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00653 0.00191 -0.00491 0.00006 0.00044 41 4YY -0.00677 0.00198 -0.00501 0.00042 0.00022 42 4ZZ -0.00665 0.00194 -0.00486 0.00066 -0.00005 43 4XY 0.00001 0.00003 0.00000 0.00000 -0.00013 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 -0.19212 0.78734 0.57308 -0.00007 -0.00022 47 2S -0.00673 0.02759 0.02017 0.00097 -0.00012 48 2PX 0.00004 -0.00018 -0.00012 0.00019 -0.00009 49 2PY -0.00008 0.00032 0.00021 -0.00033 -0.00017 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00087 0.00357 0.00246 -0.00857 0.00094 52 3PX -0.00004 0.00005 -0.00005 -0.00246 0.00137 53 3PY 0.00001 -0.00010 0.00009 0.00426 0.00151 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00163 -0.00680 -0.00499 0.00033 -0.00039 56 4YY 0.00165 -0.00667 -0.00493 0.00015 -0.00017 57 4ZZ 0.00164 -0.00673 -0.00486 0.00066 0.00004 58 4XY 0.00004 -0.00011 -0.00005 0.00018 0.00020 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 -0.58580 -0.56005 0.57308 -0.00007 -0.00004 62 2S -0.02053 -0.01963 0.02017 0.00097 -0.00002 63 2PX 0.00014 0.00013 -0.00012 0.00019 -0.00022 64 2PY 0.00024 0.00023 -0.00021 0.00033 0.00015 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00266 -0.00254 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-0.00110 0.00000 0.00053 113 3PY -0.00016 -0.00304 -0.00055 0.00000 -0.00044 114 3PZ 0.00000 0.00000 0.00000 0.00097 0.00000 115 4XX 0.00035 0.00035 -0.00022 0.00000 0.00003 116 4YY -0.00027 -0.00029 0.00013 0.00000 0.00000 117 4ZZ 0.00003 0.00003 -0.00010 0.00000 0.00000 118 4XY -0.00001 -0.00005 0.00004 0.00000 0.00004 119 4XZ 0.00000 0.00000 0.00000 0.00009 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00015 0.00000 86 87 88 89 90 86 4YY 0.00350 87 4ZZ 0.00000 0.00100 88 4XY 0.00000 0.00000 0.00347 89 4XZ 0.00000 0.00000 0.00000 0.00145 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00092 91 11 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00015 0.00001 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 -0.00005 0.00000 0.00000 94 2PY 0.00083 0.00001 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00009 96 3S 0.00018 0.00003 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 -0.00025 0.00000 0.00000 98 3PY 0.00039 -0.00007 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00024 100 4XX -0.00001 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00011 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 -0.00001 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 0.00001 106 12 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00003 0.00001 0.00013 0.00000 0.00000 108 2PX 0.00004 0.00000 0.00036 0.00000 0.00000 109 2PY 0.00003 0.00001 0.00017 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00010 -0.00001 111 3S 0.00013 0.00003 0.00015 0.00000 0.00000 112 3PX -0.00042 -0.00013 0.00006 0.00000 0.00000 113 3PY 0.00021 0.00006 0.00001 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00027 -0.00003 115 4XX -0.00001 0.00000 0.00001 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00003 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 91 92 93 94 95 91 11 B 1S 2.04689 92 2S -0.00228 0.20677 93 2PX 0.00000 0.00000 0.30493 94 2PY 0.00000 0.00000 0.00000 0.31592 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.10987 96 3S -0.01752 0.09220 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 0.03429 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 0.02843 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.03778 100 4XX -0.00187 0.00344 0.00000 0.00000 0.00000 101 4YY -0.00187 0.00239 0.00000 0.00000 0.00000 102 4ZZ -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 0.00000 0.00000 107 2S 0.00000 -0.00037 -0.00130 -0.00008 0.00000 108 2PX 0.00001 -0.00077 -0.00180 0.00016 0.00000 109 2PY 0.00001 -0.00061 -0.00190 -0.00007 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00021 111 3S 0.00001 0.00026 -0.00253 -0.00079 0.00000 112 3PX 0.00010 0.00254 0.00402 -0.00034 0.00000 113 3PY 0.00005 -0.00103 -0.00556 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00067 115 4XX 0.00000 0.00016 0.00059 0.00007 0.00000 116 4YY 0.00000 -0.00006 -0.00022 0.00000 0.00000 117 4ZZ 0.00000 0.00001 0.00002 0.00000 0.00000 118 4XY 0.00000 0.00003 0.00021 0.00005 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00004 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00005 96 97 98 99 100 96 3S 0.07624 97 3PX 0.00000 0.02057 98 3PY 0.00000 0.00000 0.02302 99 3PZ 0.00000 0.00000 0.00000 0.03348 100 4XX 0.00014 0.00000 0.00000 0.00000 0.00350 101 4YY 0.00241 0.00000 0.00000 0.00000 -0.00088 102 4ZZ -0.00307 0.00000 0.00000 0.00000 -0.00014 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 0.00013 0.00002 0.00000 0.00000 107 2S 0.00026 -0.00027 0.00178 0.00000 -0.00003 108 2PX -0.00244 -0.00210 0.00261 0.00000 0.00012 109 2PY -0.00087 -0.00261 0.00021 0.00000 -0.00002 110 2PZ 0.00000 0.00000 0.00000 0.00067 0.00000 111 3S 0.00338 -0.00002 0.00030 0.00000 -0.00021 112 3PX 0.00044 0.00002 -0.00110 0.00000 0.00053 113 3PY -0.00016 -0.00304 -0.00055 0.00000 -0.00044 114 3PZ 0.00000 0.00000 0.00000 0.00097 0.00000 115 4XX 0.00035 0.00035 -0.00022 0.00000 0.00003 116 4YY -0.00027 -0.00029 0.00013 0.00000 0.00000 117 4ZZ 0.00003 0.00003 -0.00010 0.00000 0.00000 118 4XY -0.00001 -0.00005 0.00004 0.00000 0.00004 119 4XZ 0.00000 0.00000 0.00000 0.00009 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00015 0.00000 101 102 103 104 105 101 4YY 0.00350 102 4ZZ 0.00000 0.00100 103 4XY 0.00000 0.00000 0.00347 104 4XZ 0.00000 0.00000 0.00000 0.00145 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00092 106 12 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00003 0.00001 0.00013 0.00000 0.00000 108 2PX 0.00004 0.00000 0.00036 0.00000 0.00000 109 2PY 0.00003 0.00001 0.00017 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00010 -0.00001 111 3S 0.00013 0.00003 0.00015 0.00000 0.00000 112 3PX -0.00042 -0.00013 0.00006 0.00000 0.00000 113 3PY 0.00021 0.00006 0.00001 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00027 -0.00003 115 4XX -0.00001 0.00000 0.00001 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00003 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 106 107 108 109 110 106 12 B 1S 2.04689 107 2S -0.00228 0.20677 108 2PX 0.00000 0.00000 0.32142 109 2PY 0.00000 0.00000 0.00000 0.29944 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.10987 111 3S -0.01752 0.09220 0.00000 0.00000 0.00000 112 3PX 0.00000 0.00000 0.02551 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00000 0.03721 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.03778 115 4XX -0.00188 0.00186 0.00000 0.00000 0.00000 116 4YY -0.00187 0.00396 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 0.02424 113 3PY 0.00000 0.00000 0.01935 114 3PZ 0.00000 0.00000 0.00000 0.03348 115 4XX 0.00355 0.00000 0.00000 0.00000 0.00281 116 4YY -0.00100 0.00000 0.00000 0.00000 -0.00065 117 4ZZ -0.00307 0.00000 0.00000 0.00000 0.00007 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 0.00280 117 4ZZ -0.00021 0.00100 118 4XY 0.00000 0.00000 0.00440 119 4XZ 0.00000 0.00000 0.00000 0.00066 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00171 Gross orbital populations: 1 1 1 H 1S 0.52875 2 2S 0.55189 3 3PX 0.00513 4 3PY 0.00042 5 3PZ 0.00052 6 2 H 1S 0.52086 7 2S 0.20148 8 3PX 0.00807 9 3PY 0.01221 10 3PZ 0.00700 11 3 H 1S 0.52875 12 2S 0.55189 13 3PX 0.00160 14 3PY 0.00395 15 3PZ 0.00052 16 4 H 1S 0.52086 17 2S 0.20148 18 3PX 0.01428 19 3PY 0.00600 20 3PZ 0.00700 21 5 H 1S 0.52875 22 2S 0.55189 23 3PX 0.00160 24 3PY 0.00395 25 3PZ 0.00052 26 6 H 1S 0.52086 27 2S 0.20148 28 3PX 0.00807 29 3PY 0.01221 30 3PZ 0.00700 31 7 N 1S 1.99164 32 2S 0.77181 33 2PX 0.80675 34 2PY 0.88743 35 2PZ 0.86380 36 3S 0.79865 37 3PX 0.35006 38 3PY 0.33531 39 3PZ 0.68628 40 4XX -0.00372 41 4YY -0.00295 42 4ZZ -0.01870 43 4XY 0.00303 44 4XZ 0.00056 45 4YZ 0.00113 46 8 N 1S 1.99164 47 2S 0.77181 48 2PX 0.86726 49 2PY 0.82692 50 2PZ 0.86380 51 3S 0.79865 52 3PX 0.33899 53 3PY 0.34638 54 3PZ 0.68628 55 4XX -0.00505 56 4YY -0.00543 57 4ZZ -0.01870 58 4XY 0.00683 59 4XZ 0.00099 60 4YZ 0.00070 61 9 N 1S 1.99164 62 2S 0.77181 63 2PX 0.86726 64 2PY 0.82693 65 2PZ 0.86380 66 3S 0.79865 67 3PX 0.33901 68 3PY 0.34636 69 3PZ 0.68628 70 4XX -0.00505 71 4YY -0.00543 72 4ZZ -0.01870 73 4XY 0.00683 74 4XZ 0.00099 75 4YZ 0.00070 76 10 B 1S 1.99177 77 2S 0.54678 78 2PX 0.61130 79 2PY 0.63447 80 2PZ 0.25163 81 3S 0.24549 82 3PX 0.05924 83 3PY 0.09914 84 3PZ 0.16726 85 4XX 0.02927 86 4YY 0.02597 87 4ZZ -0.02133 88 4XY 0.02978 89 4XZ 0.01361 90 4YZ 0.00820 91 11 B 1S 1.99177 92 2S 0.54678 93 2PX 0.61130 94 2PY 0.63447 95 2PZ 0.25163 96 3S 0.24549 97 3PX 0.05927 98 3PY 0.09910 99 3PZ 0.16726 100 4XX 0.02927 101 4YY 0.02597 102 4ZZ -0.02133 103 4XY 0.02978 104 4XZ 0.01361 105 4YZ 0.00820 106 12 B 1S 1.99177 107 2S 0.54678 108 2PX 0.64605 109 2PY 0.59972 110 2PZ 0.25163 111 3S 0.24549 112 3PX 0.11905 113 3PY 0.03932 114 3PZ 0.16726 115 4XX 0.02267 116 4YY 0.02927 117 4ZZ -0.02133 118 4XY 0.03307 119 4XZ 0.00549 120 4YZ 0.01631 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.779572 -0.003444 -0.000098 0.000008 -0.000098 -0.003444 2 H -0.003444 0.455295 -0.003444 -0.000107 0.000008 -0.000107 3 H -0.000098 -0.003444 0.779572 -0.003444 -0.000098 0.000008 4 H 0.000008 -0.000107 -0.003444 0.455295 -0.003444 -0.000107 5 H -0.000098 0.000008 -0.000098 -0.003444 0.779572 -0.003444 6 H -0.003444 -0.000107 0.000008 -0.000107 -0.003444 0.455295 7 N -0.000062 0.002242 -0.037329 0.356181 -0.037322 0.002242 8 N -0.037329 0.356181 -0.037322 0.002242 -0.000062 0.002242 9 N -0.037322 0.002242 -0.000062 0.002242 -0.037329 0.356181 10 B 0.002906 0.000832 0.002907 -0.030044 0.383120 -0.030036 11 B 0.002907 -0.030044 0.383120 -0.030036 0.002906 0.000832 12 B 0.383120 -0.030036 0.002906 0.000832 0.002907 -0.030044 7 8 9 10 11 12 1 H -0.000062 -0.037329 -0.037322 0.002906 0.002907 0.383120 2 H 0.002242 0.356181 0.002242 0.000832 -0.030044 -0.030036 3 H -0.037329 -0.037322 -0.000062 0.002907 0.383120 0.002906 4 H 0.356181 0.002242 0.002242 -0.030044 -0.030036 0.000832 5 H -0.037322 -0.000062 -0.037329 0.383120 0.002906 0.002907 6 H 0.002242 0.002242 0.356181 -0.030036 0.000832 -0.030044 7 N 6.335097 -0.026638 -0.026638 0.460208 0.460149 -0.017041 8 N -0.026638 6.335097 -0.026638 -0.017041 0.460208 0.460149 9 N -0.026638 -0.026638 6.335097 0.460149 -0.017041 0.460208 10 B 0.460208 -0.017041 0.460149 3.477651 -0.009038 -0.009038 11 B 0.460149 0.460208 -0.017041 -0.009038 3.477651 -0.009038 12 B -0.017041 0.460149 0.460208 -0.009038 -0.009038 3.477651 Mulliken charges: 1 1 H -0.086716 2 H 0.250383 3 H -0.086716 4 H 0.250383 5 H -0.086716 6 H 0.250383 7 N -0.471090 8 N -0.471090 9 N -0.471090 10 B 0.307423 11 B 0.307423 12 B 0.307423 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N -0.220707 8 N -0.220707 9 N -0.220707 10 B 0.220707 11 B 0.220707 12 B 0.220707 APT charges: 1 1 H -0.206387 2 H 0.188858 3 H -0.206393 4 H 0.188867 5 H -0.206393 6 H 0.188858 7 N -0.820539 8 N -0.820493 9 N -0.820493 10 B 0.838013 11 B 0.838013 12 B 0.838007 Sum of APT charges = -0.00008 APT charges with hydrogens summed into heavy atoms: 1 7 N -0.631672 8 N -0.631634 9 N -0.631634 10 B 0.631620 11 B 0.631620 12 B 0.631619 Electronic spatial extent (au): = 476.2635 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= -36.8214 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1927 YY= 1.1927 ZZ= -2.3854 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 14.3914 YYY= -0.0003 ZZZ= 0.0000 XYY= -14.3914 XXY= 0.0003 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8722 YYYY= -303.8722 ZZZZ= -36.6049 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -101.2907 XXZZ= -61.7556 YYZZ= -61.7556 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.977427046313D+02 E-N=-9.594877935114D+02 KE= 2.403795890506D+02 Symmetry A' KE= 2.321915347309D+02 Symmetry A" KE= 8.188054319603D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (E')--O -14.315462 21.954831 2 (E')--O -14.315462 21.954831 3 (A')--O -14.315459 21.954764 4 (A')--O -6.746798 10.796649 5 (E')--O -6.746790 10.794926 6 (E')--O -6.746790 10.794926 7 (A')--O -0.888509 1.824988 8 (E')--O -0.835117 1.979201 9 (E')--O -0.835117 1.979201 10 (A')--O -0.551310 1.276473 11 (E')--O -0.524543 1.473057 12 (E')--O -0.524543 1.473057 13 (E')--O -0.433995 1.481261 14 (E')--O -0.433995 1.481261 15 (A')--O -0.431972 1.596567 16 (A')--O -0.386487 0.902873 17 (A")--O -0.361291 1.143141 18 (E')--O -0.319947 1.188452 19 (E')--O -0.319947 1.188452 20 (E")--O -0.275901 1.475443 21 (E")--O -0.275901 1.475443 22 (E")--V 0.024220 1.052964 23 (E")--V 0.024220 1.052964 24 (A')--V 0.089528 1.039921 25 (E')--V 0.118242 1.085621 26 (E')--V 0.118242 1.085621 27 (A")--V 0.124976 1.392545 28 (A')--V 0.169045 1.092049 29 (E')--V 0.196429 1.111783 30 (E')--V 0.196429 1.111783 31 (A')--V 0.242523 0.752741 32 (E')--V 0.271825 1.069784 33 (E')--V 0.271825 1.069784 34 (A')--V 0.287089 1.027260 35 (E')--V 0.345621 1.607853 36 (E')--V 0.345621 1.607853 37 (A")--V 0.421098 1.588634 38 (E')--V 0.454973 1.253651 39 (E')--V 0.454973 1.253651 40 (E")--V 0.479131 1.517013 41 (E")--V 0.479131 1.517013 42 (A')--V 0.500846 1.391399 43 (E')--V 0.553031 2.133028 44 (E')--V 0.553031 2.133028 45 (A')--V 0.636773 3.007523 46 (A')--V 0.670099 2.913792 47 (E')--V 0.763920 2.073305 48 (E')--V 0.763920 2.073305 49 (E")--V 0.790193 2.857758 50 (E")--V 0.790193 2.857758 51 (E')--V 0.838022 2.552397 52 (E')--V 0.838022 2.552397 53 (A')--V 0.874279 1.928419 54 (A")--V 0.880280 2.876412 55 (A')--V 0.884990 2.845117 56 (E')--V 0.889114 2.602044 57 (E')--V 0.889114 2.602044 58 (A')--V 1.020906 2.261554 59 (E')--V 1.072202 2.407048 60 (E')--V 1.072202 2.407048 61 (A")--V 1.093474 2.039152 62 (A')--V 1.110833 2.632456 63 (A")--V 1.129037 2.032563 64 (E")--V 1.209576 2.101112 65 (E")--V 1.209576 2.101112 66 (E')--V 1.247118 2.313096 67 (E')--V 1.247118 2.313096 68 (E")--V 1.308551 2.291378 69 (E")--V 1.308551 2.291378 70 (A')--V 1.310370 2.176768 71 (E')--V 1.421695 2.745405 72 (E')--V 1.421695 2.745405 73 (A')--V 1.498526 2.514555 74 (A')--V 1.662683 3.325419 75 (E')--V 1.744712 3.159514 76 (E')--V 1.744712 3.159514 77 (E')--V 1.802643 3.023618 78 (E')--V 1.802643 3.023618 79 (E")--V 1.847949 2.817956 80 (E")--V 1.847949 2.817956 81 (A")--V 1.913977 2.886395 82 (E')--V 1.932774 3.310357 83 (E')--V 1.932774 3.310357 84 (A')--V 1.989078 3.270344 85 (E")--V 2.148714 3.311192 86 (E")--V 2.148714 3.311192 87 (A')--V 2.299220 3.603813 88 (A")--V 2.325160 3.124084 89 (E')--V 2.330692 3.547966 90 (E')--V 2.330692 3.547966 91 (E")--V 2.347317 3.141240 92 (E")--V 2.347317 3.141240 93 (A')--V 2.356558 3.796365 94 (E')--V 2.376929 3.711589 95 (E')--V 2.376929 3.711589 96 (A')--V 2.441121 3.419806 97 (A")--V 2.472437 3.627340 98 (E')--V 2.496169 3.784005 99 (E')--V 2.496169 3.784005 100 (E")--V 2.598348 3.553883 101 (E")--V 2.598348 3.553883 102 (E')--V 2.711186 4.140367 103 (E')--V 2.711186 4.140367 104 (A")--V 2.735246 3.729288 105 (E')--V 2.900521 4.501331 106 (E')--V 2.900521 4.501331 107 (A')--V 2.901296 4.661276 108 (A')--V 3.113255 4.563976 109 (E')--V 3.148203 4.609158 110 (E')--V 3.148203 4.609158 111 (A')--V 3.152363 5.005700 112 (E')--V 3.442171 5.692302 113 (E')--V 3.442171 5.692302 114 (A')--V 3.565722 6.696957 115 (E')--V 3.629119 7.638120 116 (E')--V 3.629119 7.638120 117 (A')--V 4.020283 7.867215 118 (E')--V 4.166178 9.795210 119 (E')--V 4.166178 9.795210 120 (A')--V 4.313033 8.870848 Total kinetic energy from orbitals= 2.403795890506D+02 Exact polarizability: 62.445 0.000 62.446 0.000 0.000 27.638 Approx polarizability: 84.827 0.000 84.827 0.000 0.000 40.288 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Borazine frequency and MOs 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 0.73748 3 H 1 px Ryd( 2p) 0.00042 2.96325 4 H 1 py Ryd( 2p) 0.00001 2.39949 5 H 1 pz Ryd( 2p) 0.00001 2.22599 6 H 2 S Val( 1S) 0.56573 0.16527 7 H 2 S Ryd( 2S) 0.00101 0.62901 8 H 2 px Ryd( 2p) 0.00040 2.65616 9 H 2 py Ryd( 2p) 0.00049 2.94723 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 0.73748 13 H 3 px Ryd( 2p) 0.00011 2.54043 14 H 3 py Ryd( 2p) 0.00032 2.82231 15 H 3 pz Ryd( 2p) 0.00001 2.22599 16 H 4 S Val( 1S) 0.56573 0.16527 17 H 4 S Ryd( 2S) 0.00101 0.62901 18 H 4 px Ryd( 2p) 0.00053 3.09276 19 H 4 py Ryd( 2p) 0.00035 2.51063 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 0.73748 23 H 5 px Ryd( 2p) 0.00011 2.54043 24 H 5 py Ryd( 2p) 0.00032 2.82231 25 H 5 pz Ryd( 2p) 0.00001 2.22599 26 H 6 S Val( 1S) 0.56573 0.16527 27 H 6 S Ryd( 2S) 0.00101 0.62901 28 H 6 px Ryd( 2p) 0.00040 2.65616 29 H 6 py Ryd( 2p) 0.00049 2.94723 30 H 6 pz Ryd( 2p) 0.00039 2.26810 31 N 7 S Cor( 1S) 1.99943 -14.13063 32 N 7 S Val( 2S) 1.38326 -0.58958 33 N 7 S Ryd( 3S) 0.00034 1.59058 34 N 7 S Ryd( 4S) 0.00002 3.78967 35 N 7 px Val( 2p) 1.48618 -0.22333 36 N 7 px Ryd( 3p) 0.00238 1.28104 37 N 7 py Val( 2p) 1.60172 -0.28165 38 N 7 py Ryd( 3p) 0.00094 1.15452 39 N 7 pz Val( 2p) 1.62705 -0.22312 40 N 7 pz Ryd( 3p) 0.00005 0.82007 41 N 7 dxy Ryd( 3d) 0.00014 2.54160 42 N 7 dxz Ryd( 3d) 0.00007 1.94397 43 N 7 dyz Ryd( 3d) 0.00004 1.98331 44 N 7 dx2y2 Ryd( 3d) 0.00039 2.73149 45 N 7 dz2 Ryd( 3d) 0.00040 2.36135 46 N 8 S Cor( 1S) 1.99943 -14.13063 47 N 8 S Val( 2S) 1.38326 -0.58958 48 N 8 S Ryd( 3S) 0.00034 1.59058 49 N 8 S Ryd( 4S) 0.00002 3.78967 50 N 8 px Val( 2p) 1.57283 -0.26707 51 N 8 px Ryd( 3p) 0.00130 1.18615 52 N 8 py Val( 2p) 1.51507 -0.23791 53 N 8 py Ryd( 3p) 0.00202 1.24941 54 N 8 pz Val( 2p) 1.62705 -0.22312 55 N 8 pz Ryd( 3p) 0.00005 0.82007 56 N 8 dxy Ryd( 3d) 0.00033 2.68402 57 N 8 dxz Ryd( 3d) 0.00005 1.97347 58 N 8 dyz Ryd( 3d) 0.00006 1.95380 59 N 8 dx2y2 Ryd( 3d) 0.00021 2.58908 60 N 8 dz2 Ryd( 3d) 0.00040 2.36135 61 N 9 S Cor( 1S) 1.99943 -14.13063 62 N 9 S Val( 2S) 1.38326 -0.58958 63 N 9 S Ryd( 3S) 0.00034 1.59058 64 N 9 S Ryd( 4S) 0.00002 3.78967 65 N 9 px Val( 2p) 1.57283 -0.26707 66 N 9 px Ryd( 3p) 0.00130 1.18615 67 N 9 py Val( 2p) 1.51507 -0.23791 68 N 9 py Ryd( 3p) 0.00202 1.24941 69 N 9 pz Val( 2p) 1.62705 -0.22312 70 N 9 pz Ryd( 3p) 0.00005 0.82007 71 N 9 dxy Ryd( 3d) 0.00033 2.68402 72 N 9 dxz Ryd( 3d) 0.00005 1.97347 73 N 9 dyz Ryd( 3d) 0.00006 1.95380 74 N 9 dx2y2 Ryd( 3d) 0.00021 2.58907 75 N 9 dz2 Ryd( 3d) 0.00040 2.36135 76 B 10 S Cor( 1S) 1.99917 -6.65183 77 B 10 S Val( 2S) 0.62940 0.07001 78 B 10 S Ryd( 3S) 0.00092 0.77017 79 B 10 S Ryd( 4S) 0.00018 3.14033 80 B 10 px Val( 2p) 0.54926 0.19360 81 B 10 px Ryd( 3p) 0.00446 0.49240 82 B 10 py Val( 2p) 0.68983 0.19762 83 B 10 py Ryd( 3p) 0.00365 0.57867 84 B 10 pz Val( 2p) 0.37016 0.01427 85 B 10 pz Ryd( 3p) 0.00048 0.44326 86 B 10 dxy Ryd( 3d) 0.00150 2.20027 87 B 10 dxz Ryd( 3d) 0.00102 1.56178 88 B 10 dyz Ryd( 3d) 0.00072 1.52590 89 B 10 dx2y2 Ryd( 3d) 0.00177 2.08651 90 B 10 dz2 Ryd( 3d) 0.00050 1.90434 91 B 11 S Cor( 1S) 1.99917 -6.65183 92 B 11 S Val( 2S) 0.62940 0.07001 93 B 11 S Ryd( 3S) 0.00092 0.77017 94 B 11 S Ryd( 4S) 0.00018 3.14033 95 B 11 px Val( 2p) 0.54927 0.19360 96 B 11 px Ryd( 3p) 0.00446 0.49235 97 B 11 py Val( 2p) 0.68982 0.19762 98 B 11 py Ryd( 3p) 0.00365 0.57871 99 B 11 pz Val( 2p) 0.37016 0.01427 100 B 11 pz Ryd( 3p) 0.00048 0.44326 101 B 11 dxy Ryd( 3d) 0.00150 2.20026 102 B 11 dxz Ryd( 3d) 0.00102 1.56178 103 B 11 dyz Ryd( 3d) 0.00072 1.52591 104 B 11 dx2y2 Ryd( 3d) 0.00177 2.08652 105 B 11 dz2 Ryd( 3d) 0.00050 1.90434 106 B 12 S Cor( 1S) 1.99917 -6.65183 107 B 12 S Val( 2S) 0.62940 0.07001 108 B 12 S Ryd( 3S) 0.00092 0.77017 109 B 12 S Ryd( 4S) 0.00018 3.14033 110 B 12 px Val( 2p) 0.76010 0.19963 111 B 12 px Ryd( 3p) 0.00325 0.62185 112 B 12 py Val( 2p) 0.47898 0.19160 113 B 12 py Ryd( 3p) 0.00486 0.44922 114 B 12 pz Val( 2p) 0.37016 0.01427 115 B 12 pz Ryd( 3p) 0.00048 0.44326 116 B 12 dxy Ryd( 3d) 0.00190 2.02964 117 B 12 dxz Ryd( 3d) 0.00057 1.50797 118 B 12 dyz Ryd( 3d) 0.00117 1.57972 119 B 12 dx2y2 Ryd( 3d) 0.00136 2.25714 120 B 12 dz2 Ryd( 3d) 0.00050 1.90434 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 0.74698 1.99917 2.23865 0.01520 4.25302 B 11 0.74698 1.99917 2.23865 0.01520 4.25302 B 12 0.74698 1.99917 2.23865 0.01520 4.25302 ======================================================================= * 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 40.69827 1.30173 6 12 0 3 3 3 0.03 2(2) 1.90 40.69827 1.30173 6 12 0 3 3 3 0.03 3(1) 1.80 41.27978 0.72022 6 15 0 0 0 3 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99579 ( 99.965% of 12) Valence Lewis 29.28398 ( 97.613% of 30) ================== ============================ Total Lewis 41.27978 ( 98.285% of 42) ----------------------------------------------------- Valence non-Lewis 0.67697 ( 1.612% of 42) Rydberg non-Lewis 0.04325 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.72022 ( 1.715% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98670) BD ( 1) H 1 - B 12 ( 54.03%) 0.7351* H 1 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0192 0.0000 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 -0.7899 0.0269 0.0000 0.0000 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 0.0148 -0.0256 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 -0.4391 -0.0065 0.7606 0.0113 0.0000 0.0000 -0.0105 0.0000 0.0000 -0.0061 -0.0119 3. (1.98670) BD ( 1) H 3 - B 11 ( 54.03%) 0.7351* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 -0.0096 -0.0166 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 0.3949 -0.0134 0.6840 -0.0233 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 -0.0295 0.0000 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 0.8782 0.0130 0.0000 0.0000 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 -0.0096 0.0166 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 0.3949 -0.0135 -0.6840 0.0233 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 -0.0148 -0.0256 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 0.4391 0.0065 0.7606 0.0113 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 0.3379 -0.0159 0.7071 -0.0001 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 -0.3933 -0.0538 -0.7260 -0.0213 0.0000 0.0000 -0.0360 0.0000 0.0000 0.0273 0.0206 8. (1.82091) 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 -0.0046 -0.0005 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 0.0220 0.0573 0.0000 0.0000 9. (1.98438) BD ( 1) N 7 - B 11 ( 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 -0.3379 0.0159 0.7071 -0.0001 0.0000 0.0000 -0.0057 0.0000 0.0000 -0.0044 -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 0.3932 0.0538 -0.7260 -0.0213 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 0.7813 -0.0080 0.0609 0.0137 0.0000 0.0000 0.0009 0.0000 0.0000 0.0071 -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 -0.8253 -0.0453 -0.0224 0.0359 0.0000 0.0000 0.0057 0.0000 0.0000 0.0449 -0.0206 11. (1.82091) BD ( 2) N 8 - B 11 ( 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 0.0027 -0.0037 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 -0.0606 -0.0096 0.0000 0.0000 12. (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 0.4434 0.0079 0.6461 -0.0138 0.0000 0.0000 -0.0067 0.0000 0.0000 0.0028 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 -0.4321 0.0085 -0.7036 -0.0572 0.0000 0.0000 -0.0417 0.0000 0.0000 0.0175 0.0206 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 0.7813 -0.0081 -0.0609 -0.0137 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 -0.8253 -0.0453 0.0224 -0.0359 0.0000 0.0000 -0.0057 0.0000 0.0000 0.0449 -0.0206 14. (1.98438) BD ( 1) N 9 - B 12 ( 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 0.4434 0.0079 -0.6461 0.0138 0.0000 0.0000 0.0067 0.0000 0.0000 0.0028 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 -0.4321 0.0085 0.7036 0.0572 0.0000 0.0000 0.0417 0.0000 0.0000 0.0175 0.0206 15. (1.82091) BD ( 2) N 9 - B 12 ( 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 0.0019 0.0042 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 0.0386 -0.0477 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 0.0002 0.0000 0.0000 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 0.0001 0.0000 -0.0002 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 0.0001 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00025) RY*( 1) H 1 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 -0.0347 0.0000 0.0000 23. (0.00001) RY*( 2) H 1 s( 0.16%)p99.99( 99.84%) 24. (0.00001) RY*( 3) H 1 s( 0.00%)p 1.00(100.00%) 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 -0.0598 0.1036 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 0.8660 0.5000 0.0000 29. (0.00001) RY*( 4) H 2 s( 1.52%)p64.89( 98.48%) 30. (0.00025) RY*( 1) H 3 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0173 0.0301 0.0000 31. (0.00001) RY*( 2) H 3 s( 0.04%)p99.99( 99.96%) 32. (0.00001) RY*( 3) H 3 s( 0.12%)p99.99( 99.88%) 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 0.1196 0.0000 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 0.0000 1.0000 0.0000 37. (0.00001) RY*( 4) H 4 s( 1.52%)p64.89( 98.48%) 38. (0.00025) RY*( 1) H 5 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0174 -0.0301 0.0000 39. (0.00001) RY*( 2) H 5 s( 0.04%)p99.99( 99.96%) 40. (0.00001) RY*( 3) H 5 s( 0.12%)p99.99( 99.88%) 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 -0.0598 -0.1036 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 0.8660 -0.5000 0.0000 45. (0.00001) RY*( 4) H 6 s( 1.52%)p64.89( 98.48%) 46. (0.00156) RY*( 1) N 7 s( 0.72%)p99.99( 92.49%)d 9.48( 6.79%) 0.0000 -0.0249 0.0788 -0.0183 0.0039 0.9617 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2607 -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 0.0000 -0.0001 0.0009 0.9952 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 0.8799 0.1930 0.0051 0.0342 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.3793 -0.2086 49. (0.00009) RY*( 4) N 7 s( 0.00%)p 1.00( 58.05%)d 0.72( 41.95%) 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( 41.95%)d 1.38( 58.05%) 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 9.48( 6.79%) 0.0000 -0.0249 0.0788 -0.0183 -0.0019 -0.4809 0.0034 0.8328 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 0.0008 0.8618 0.0005 0.4977 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 0.8799 0.1930 -0.0025 -0.0171 0.0044 0.0296 0.0000 0.0000 -0.3284 0.0000 0.0000 -0.1897 -0.2086 59. (0.00009) RY*( 4) N 8 s( 0.00%)p 1.00( 58.05%)d 0.72( 41.95%) 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( 41.95%)d 1.38( 58.05%) 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 9.48( 6.79%) 0.0000 -0.0249 0.0788 -0.0183 -0.0020 -0.4808 -0.0034 -0.8329 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 0.0008 0.8619 -0.0005 -0.4975 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 0.8799 0.1930 -0.0025 -0.0171 -0.0044 -0.0296 0.0000 0.0000 0.3285 0.0000 0.0000 -0.1896 -0.2086 69. (0.00009) RY*( 4) N 9 s( 0.00%)p 1.00( 58.05%)d 0.72( 41.95%) 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( 99.67%)p 0.00( 0.11%)d 0.00( 0.22%) 73. (0.00000) RY*( 8) N 9 s( 0.00%)p 1.00( 41.95%)d 1.38( 58.05%) 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 -0.0201 -0.4472 0.0349 0.7743 0.0000 0.0000 -0.3829 0.0000 0.0000 -0.2210 -0.0479 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 -0.0709 0.8630 -0.0409 0.4984 0.0000 0.0000 0.0066 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 0.0156 0.0000 0.8603 0.5074 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 -0.0149 0.0856 0.0258 -0.1483 0.0000 0.0000 -0.2762 0.0000 0.0000 -0.1595 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 0.0001 -0.0499 -0.0158 -0.0288 -0.0091 0.0000 0.0000 0.4992 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 0.1352 0.9213 0.0039 -0.0677 -0.0067 0.1172 0.0000 0.0000 0.2927 0.0000 0.0000 0.1692 0.0136 82. (0.00012) RY*( 7) B 10 s( 0.00%)p 1.00( 63.32%)d 0.58( 36.68%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0026 0.7957 0.0000 -0.3182 0.5153 0.0000 0.0000 83. (0.00000) RY*( 8) B 10 s( 0.00%)p 1.00( 36.80%)d 1.72( 63.20%) 84. (0.00000) RY*( 9) B 10 s( 26.30%)p 0.57( 14.99%)d 2.23( 58.71%) 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 -0.0202 -0.4469 -0.0349 -0.7744 0.0000 0.0000 0.3829 0.0000 0.0000 -0.2211 -0.0479 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 -0.0709 0.8631 0.0409 -0.4982 0.0000 0.0000 -0.0068 0.0000 0.0000 -0.0116 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 -0.0156 0.0000 0.8695 -0.4913 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 -0.0149 0.0856 -0.0258 0.1482 0.0000 0.0000 0.2762 0.0000 0.0000 -0.1594 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 0.0001 0.0499 0.0158 -0.0288 -0.0092 0.0000 0.0000 0.4990 0.0000 0.0000 0.8645 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 0.1352 0.9213 0.0039 -0.0677 0.0067 -0.1172 0.0000 0.0000 -0.2928 0.0000 0.0000 0.1689 0.0136 92. (0.00012) RY*( 7) B 11 s( 0.00%)p 1.00( 63.32%)d 0.58( 36.68%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0026 0.7957 0.0000 -0.2872 -0.5332 0.0000 0.0000 93. (0.00000) RY*( 8) B 11 s( 0.00%)p 1.00( 36.80%)d 1.72( 63.20%) 94. (0.00000) RY*( 9) B 11 s( 26.30%)p 0.57( 14.99%)d 2.23( 58.71%) 95. (0.00001) RY*(10) B 11 s( 0.19%)p 1.20( 0.22%)d99.99( 99.59%) 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 0.0403 0.8942 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.4421 -0.0479 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 0.0000 -0.0001 -0.0818 0.9966 0.0000 0.0000 0.0135 0.0000 0.0000 -0.0001 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 -0.0156 0.0000 -0.0093 0.9987 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 0.0297 -0.1712 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3189 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 0.0001 0.0000 0.0001 0.0577 0.0182 0.0000 0.0000 -0.9982 0.0000 0.0000 -0.0001 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 0.1352 0.9213 -0.0077 0.1354 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 -0.3380 0.0136 102. (0.00012) RY*( 7) B 12 s( 0.00%)p 1.00( 63.32%)d 0.58( 36.68%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0026 0.7957 0.0000 0.6054 0.0179 0.0000 0.0000 103. (0.00000) RY*( 8) B 12 s( 26.31%)p 0.57( 14.95%)d 2.23( 58.74%) 104. (0.00000) RY*( 9) B 12 s( 0.00%)p 1.00( 36.80%)d 1.72( 63.20%) 105. (0.00001) RY*(10) B 12 s( 0.18%)p 1.47( 0.26%)d99.99( 99.56%) 106. (0.00614) BD*( 1) H 1 - B 12 ( 45.97%) 0.6780* H 1 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 -0.0192 0.0000 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 0.7899 -0.0269 0.0000 0.0000 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 0.0148 -0.0256 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 -0.4391 -0.0065 0.7606 0.0113 0.0000 0.0000 -0.0105 0.0000 0.0000 -0.0061 -0.0119 108. (0.00614) BD*( 1) H 3 - B 11 ( 45.97%) 0.6780* H 3 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 0.0096 0.0166 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 -0.3949 0.0134 -0.6840 0.0233 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 -0.0295 0.0000 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 0.8782 0.0130 0.0000 0.0000 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 0.0096 -0.0166 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 -0.3949 0.0135 0.6840 -0.0233 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 -0.0148 -0.0256 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 0.4391 0.0065 0.7606 0.0113 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 -0.3379 0.0159 -0.7071 0.0001 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 0.3933 0.0538 0.7260 0.0213 0.0000 0.0000 0.0360 0.0000 0.0000 -0.0273 -0.0206 113. (0.17641) 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 0.0046 0.0005 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 -0.0220 -0.0573 0.0000 0.0000 114. (0.01539) BD*( 1) N 7 - B 11 ( 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 0.3379 -0.0159 -0.7071 0.0001 0.0000 0.0000 0.0057 0.0000 0.0000 0.0044 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 -0.3932 -0.0538 0.7260 0.0213 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 -0.7813 0.0080 -0.0609 -0.0137 0.0000 0.0000 -0.0009 0.0000 0.0000 -0.0071 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 0.8253 0.0453 0.0224 -0.0359 0.0000 0.0000 -0.0057 0.0000 0.0000 -0.0449 0.0206 116. (0.17641) BD*( 2) N 8 - B 11 ( 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 -0.0027 0.0037 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 0.0606 0.0096 0.0000 0.0000 117. (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 -0.4434 -0.0079 -0.6461 0.0138 0.0000 0.0000 0.0067 0.0000 0.0000 -0.0028 -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 0.4321 -0.0085 0.7036 0.0572 0.0000 0.0000 0.0417 0.0000 0.0000 -0.0175 -0.0206 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 -0.7813 0.0081 0.0609 0.0137 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 0.8253 0.0453 -0.0224 0.0359 0.0000 0.0000 0.0057 0.0000 0.0000 -0.0449 0.0206 119. (0.01539) BD*( 1) N 9 - B 12 ( 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 -0.4434 -0.0079 0.6461 -0.0138 0.0000 0.0000 -0.0067 0.0000 0.0000 -0.0028 -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 0.4321 -0.0085 -0.7036 -0.0572 0.0000 0.0000 -0.0417 0.0000 0.0000 -0.0175 -0.0206 120. (0.17641) BD*( 2) N 9 - B 12 ( 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 -0.0019 -0.0042 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 -0.0386 0.0477 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 90.0 241.4 90.0 245.5 4.1 90.0 59.1 2.3 8. BD ( 2) N 7 - B 10 90.0 241.4 0.0 0.0 90.0 0.0 0.0 90.0 9. BD ( 1) N 7 - B 11 90.0 118.6 90.0 114.5 4.1 90.0 300.9 2.3 10. BD ( 1) N 8 - B 11 90.0 1.4 90.0 5.5 4.1 90.0 179.1 2.3 11. BD ( 2) N 8 - B 11 90.0 1.4 0.0 0.0 90.0 0.0 0.0 90.0 12. BD ( 1) N 8 - B 12 90.0 238.6 90.0 234.5 4.1 90.0 60.9 2.3 13. BD ( 1) N 9 - B 10 90.0 358.6 90.0 354.5 4.1 90.0 180.9 2.3 14. BD ( 1) N 9 - B 12 90.0 121.4 90.0 125.5 4.1 90.0 299.1 2.3 15. BD ( 2) N 9 - B 12 90.0 121.4 0.0 0.0 90.0 0.0 0.0 90.0 113. BD*( 2) N 7 - B 10 90.0 241.4 0.0 0.0 90.0 0.0 0.0 90.0 116. BD*( 2) N 8 - B 11 90.0 1.4 0.0 0.0 90.0 0.0 0.0 90.0 120. BD*( 2) N 9 - B 12 90.0 121.4 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 12 / 56. RY*( 1) N 8 0.70 1.88 0.032 1. BD ( 1) H 1 - B 12 / 66. RY*( 1) N 9 0.70 1.88 0.032 1. BD ( 1) H 1 - B 12 /115. BD*( 1) N 8 - B 11 3.38 0.91 0.050 1. BD ( 1) H 1 - B 12 /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 11 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 /117. 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 12 1.83 1.12 0.040 3. BD ( 1) H 3 - B 11 / 46. RY*( 1) N 7 0.70 1.88 0.032 3. BD ( 1) H 3 - B 11 / 56. RY*( 1) N 8 0.70 1.88 0.032 3. BD ( 1) H 3 - B 11 /112. BD*( 1) N 7 - B 10 3.38 0.91 0.050 3. BD ( 1) H 3 - B 11 /117. BD*( 1) N 8 - B 12 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 / 86. RY*( 1) B 11 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 11 1.12 1.12 0.032 4. BD ( 1) H 4 - N 7 /115. BD*( 1) N 8 - B 11 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 11 3.38 0.91 0.050 5. BD ( 1) H 5 - B 10 /119. BD*( 1) N 9 - B 12 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 / 96. RY*( 1) B 12 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 /117. BD*( 1) N 8 - B 12 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 12 1.12 1.12 0.032 7. BD ( 1) N 7 - B 10 / 87. RY*( 2) B 11 1.29 1.11 0.034 7. BD ( 1) N 7 - B 10 /108. BD*( 1) H 3 - B 11 1.52 1.20 0.038 7. BD ( 1) N 7 - B 10 /109. BD*( 1) H 4 - N 7 1.64 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 11 5.00 1.19 0.069 7. BD ( 1) N 7 - B 10 /115. BD*( 1) N 8 - B 11 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 / 88. RY*( 3) B 11 0.95 1.85 0.039 8. BD ( 2) N 7 - B 10 / 92. RY*( 7) B 11 1.18 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 /116. BD*( 2) N 8 - B 11 37.56 0.33 0.100 9. BD ( 1) N 7 - B 11 / 77. RY*( 2) B 10 1.29 1.11 0.034 9. BD ( 1) N 7 - B 11 /107. BD*( 1) H 2 - N 8 1.89 1.18 0.042 9. BD ( 1) N 7 - B 11 /109. BD*( 1) H 4 - N 7 1.64 1.18 0.039 9. BD ( 1) N 7 - B 11 /110. BD*( 1) H 5 - B 10 1.52 1.20 0.038 9. BD ( 1) N 7 - B 11 /112. BD*( 1) N 7 - B 10 5.00 1.19 0.069 9. BD ( 1) N 7 - B 11 /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 /106. BD*( 1) H 1 - B 12 1.52 1.20 0.038 10. BD ( 1) N 8 - B 11 /107. BD*( 1) H 2 - N 8 1.64 1.18 0.039 10. BD ( 1) N 8 - B 11 /109. BD*( 1) H 4 - N 7 1.89 1.18 0.042 10. BD ( 1) N 8 - B 11 /117. BD*( 1) N 8 - B 12 5.00 1.19 0.069 10. BD ( 1) N 8 - B 11 /119. BD*( 1) N 9 - B 12 0.63 1.19 0.025 11. BD ( 2) N 8 - B 11 / 27. RY*( 2) H 2 0.74 2.54 0.040 11. BD ( 2) N 8 - B 11 / 98. RY*( 3) B 12 0.95 1.85 0.039 11. BD ( 2) N 8 - B 11 /102. RY*( 7) B 12 1.18 1.08 0.033 11. BD ( 2) N 8 - B 11 /116. BD*( 2) N 8 - B 11 0.72 0.33 0.014 11. BD ( 2) N 8 - B 11 /120. BD*( 2) N 9 - B 12 37.56 0.33 0.100 12. BD ( 1) N 8 - B 12 / 87. RY*( 2) B 11 1.29 1.11 0.034 12. BD ( 1) N 8 - B 12 /107. BD*( 1) H 2 - N 8 1.64 1.18 0.039 12. BD ( 1) N 8 - B 12 /108. BD*( 1) H 3 - B 11 1.52 1.20 0.038 12. BD ( 1) N 8 - B 12 /111. BD*( 1) H 6 - N 9 1.89 1.18 0.042 12. BD ( 1) N 8 - B 12 /114. BD*( 1) N 7 - B 11 0.63 1.19 0.025 12. BD ( 1) N 8 - B 12 /115. BD*( 1) N 8 - B 11 5.00 1.19 0.069 13. BD ( 1) N 9 - B 10 / 97. RY*( 2) B 12 1.29 1.11 0.034 13. BD ( 1) N 9 - B 10 /106. BD*( 1) H 1 - B 12 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 1.64 1.18 0.039 13. BD ( 1) N 9 - B 10 /117. BD*( 1) N 8 - B 12 0.63 1.19 0.025 13. BD ( 1) N 9 - B 10 /119. BD*( 1) N 9 - B 12 5.00 1.19 0.069 14. BD ( 1) N 9 - B 12 / 77. RY*( 2) B 10 1.29 1.11 0.034 14. BD ( 1) N 9 - B 12 /107. BD*( 1) H 2 - N 8 1.89 1.18 0.042 14. BD ( 1) N 9 - B 12 /110. BD*( 1) H 5 - B 10 1.52 1.20 0.038 14. BD ( 1) N 9 - B 12 /111. BD*( 1) H 6 - N 9 1.64 1.18 0.039 14. BD ( 1) N 9 - B 12 /112. BD*( 1) N 7 - B 10 0.63 1.19 0.025 14. BD ( 1) N 9 - B 12 /118. BD*( 1) N 9 - B 10 5.00 1.19 0.069 15. BD ( 2) N 9 - B 12 / 43. RY*( 2) H 6 0.74 2.54 0.040 15. BD ( 2) N 9 - B 12 / 78. RY*( 3) B 10 0.95 1.85 0.039 15. BD ( 2) N 9 - B 12 / 82. RY*( 7) B 10 1.18 1.08 0.033 15. BD ( 2) N 9 - B 12 /113. BD*( 2) N 7 - B 10 37.56 0.33 0.100 15. BD ( 2) N 9 - B 12 /120. BD*( 2) N 9 - B 12 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 / 87. RY*( 2) B 11 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 11 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 /117. 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 / 97. RY*( 2) B 12 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 12 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 11 2.03 7.16 0.108 19. CR ( 1) B 10 /119. BD*( 1) N 9 - B 12 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 /109. BD*( 1) H 4 - N 7 0.94 7.14 0.074 20. CR ( 1) B 11 /112. BD*( 1) N 7 - B 10 2.03 7.16 0.108 20. CR ( 1) B 11 /117. BD*( 1) N 8 - B 12 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 /111. BD*( 1) H 6 - N 9 0.94 7.14 0.074 21. CR ( 1) B 12 /115. BD*( 1) N 8 - B 11 2.03 7.16 0.108 21. CR ( 1) B 12 /118. BD*( 1) N 9 - B 10 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 1.61 0.75 0.104 116. BD*( 2) N 8 - B 11 / 88. RY*( 3) B 11 0.52 1.51 0.084 116. BD*( 2) N 8 - B 11 / 92. RY*( 7) B 11 1.61 0.75 0.104 120. BD*( 2) N 9 - B 12 / 98. RY*( 3) B 12 0.52 1.51 0.084 120. BD*( 2) N 9 - B 12 /102. RY*( 7) B 12 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) H 1 - B 12 1.98670 -0.40393 115(v),118(v),66(v),56(v) 2. BD ( 1) H 2 - N 8 1.98495 -0.61480 114(v),119(v),115(g),117(g) 96(v),86(v) 3. BD ( 1) H 3 - B 11 1.98670 -0.40393 112(v),117(v),56(v),46(v) 4. BD ( 1) H 4 - N 7 1.98495 -0.61480 115(v),118(v),112(g),114(g) 86(v),76(v) 5. BD ( 1) H 5 - B 10 1.98670 -0.40393 119(v),114(v),46(v),66(v) 6. BD ( 1) H 6 - N 9 1.98495 -0.61480 112(v),117(v),118(g),119(g) 76(v),96(v) 7. BD ( 1) N 7 - B 10 1.98438 -0.68870 114(g),111(v),109(g),108(v) 87(v),115(v) 8. BD ( 2) N 7 - B 10 1.82091 -0.27139 116(v),92(v),88(v),35(v) 113(g) 9. BD ( 1) N 7 - B 11 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 -0.68870 117(g),109(v),107(g),106(v) 97(v),119(v) 11. BD ( 2) N 8 - B 11 1.82091 -0.27139 120(v),102(v),98(v),27(v) 116(g) 12. BD ( 1) N 8 - B 12 1.98438 -0.68871 115(g),111(v),107(g),108(v) 87(v),114(v) 13. BD ( 1) N 9 - B 10 1.98438 -0.68871 119(g),109(v),111(g),106(v) 97(v),117(v) 14. BD ( 1) N 9 - B 12 1.98438 -0.68870 118(g),107(v),111(g),110(v) 77(v),112(v) 15. BD ( 2) N 9 - B 12 1.82091 -0.27139 113(v),82(v),78(v),43(v) 120(g) 16. CR ( 1) N 7 1.99943 -14.13097 77(v),87(v),112(g),114(g) 17. CR ( 1) N 8 1.99943 -14.13097 87(v),97(v),115(g),117(g) 18. CR ( 1) N 9 1.99943 -14.13097 77(v),97(v),118(g),119(g) 19. CR ( 1) B 10 1.99917 -6.65246 114(v),119(v),109(v),111(v) 20. CR ( 1) B 11 1.99917 -6.65246 112(v),117(v),107(v),109(v) 21. CR ( 1) B 12 1.99917 -6.65246 115(v),118(v),107(v),111(v) 22. RY*( 1) H 1 0.00025 0.73513 23. RY*( 2) H 1 0.00001 2.96291 24. RY*( 3) H 1 0.00001 2.39949 25. RY*( 4) H 1 0.00001 2.22599 26. RY*( 1) H 2 0.00102 0.69915 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 3.01236 30. RY*( 1) H 3 0.00025 0.73513 31. RY*( 2) H 3 0.00001 2.54043 32. RY*( 3) H 3 0.00001 2.82197 33. RY*( 4) H 3 0.00001 2.22599 34. RY*( 1) H 4 0.00102 0.69915 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 3.01236 38. RY*( 1) H 5 0.00025 0.73513 39. RY*( 2) H 5 0.00001 2.54043 40. RY*( 3) H 5 0.00001 2.82197 41. RY*( 4) H 5 0.00001 2.22599 42. RY*( 1) H 6 0.00102 0.69915 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 3.01236 46. RY*( 1) N 7 0.00156 1.47224 47. RY*( 2) N 7 0.00095 1.19038 48. RY*( 3) N 7 0.00010 2.12710 49. RY*( 4) N 7 0.00009 1.25329 50. RY*( 5) N 7 0.00004 1.98327 51. RY*( 6) N 7 0.00003 2.50496 52. RY*( 7) N 7 0.00002 3.43782 53. RY*( 8) N 7 0.00000 1.51069 54. RY*( 9) N 7 0.00001 2.49535 55. RY*( 10) N 7 0.00001 2.22086 56. RY*( 1) N 8 0.00156 1.47224 57. RY*( 2) N 8 0.00095 1.19038 58. RY*( 3) N 8 0.00010 2.12710 59. RY*( 4) N 8 0.00009 1.25329 60. RY*( 5) N 8 0.00004 1.98327 61. RY*( 6) N 8 0.00003 2.50496 62. RY*( 7) N 8 0.00002 3.44131 63. RY*( 8) N 8 0.00000 1.51069 64. RY*( 9) N 8 0.00001 2.49070 65. RY*( 10) N 8 0.00001 2.22202 66. RY*( 1) N 9 0.00156 1.47224 67. RY*( 2) N 9 0.00095 1.19038 68. RY*( 3) N 9 0.00010 2.12710 69. RY*( 4) N 9 0.00009 1.25329 70. RY*( 5) N 9 0.00004 1.98327 71. RY*( 6) N 9 0.00003 2.50496 72. RY*( 7) N 9 0.00002 3.44130 73. RY*( 8) N 9 0.00000 1.51069 74. RY*( 9) N 9 0.00001 2.49071 75. RY*( 10) N 9 0.00001 2.22202 76. RY*( 1) B 10 0.00332 0.91844 77. RY*( 2) B 10 0.00272 0.42622 78. RY*( 3) B 10 0.00202 1.57573 79. RY*( 4) B 10 0.00072 0.92299 80. RY*( 5) B 10 0.00042 2.00895 81. RY*( 6) B 10 0.00021 2.78007 82. RY*( 7) B 10 0.00012 0.80975 83. RY*( 8) B 10 0.00000 1.14489 84. RY*( 9) B 10 0.00000 2.16664 85. RY*( 10) B 10 0.00001 1.89140 86. RY*( 1) B 11 0.00332 0.91844 87. RY*( 2) B 11 0.00272 0.42622 88. RY*( 3) B 11 0.00202 1.57573 89. RY*( 4) B 11 0.00072 0.92299 90. RY*( 5) B 11 0.00042 2.00895 91. RY*( 6) B 11 0.00021 2.78007 92. RY*( 7) B 11 0.00012 0.80975 93. RY*( 8) B 11 0.00000 1.14489 94. RY*( 9) B 11 0.00000 2.16664 95. RY*( 10) B 11 0.00001 1.89140 96. RY*( 1) B 12 0.00332 0.91844 97. RY*( 2) B 12 0.00272 0.42622 98. RY*( 3) B 12 0.00202 1.57573 99. RY*( 4) B 12 0.00072 0.92299 100. RY*( 5) B 12 0.00042 2.00895 101. RY*( 6) B 12 0.00021 2.78007 102. RY*( 7) B 12 0.00012 0.80975 103. RY*( 8) B 12 0.00000 2.16902 104. RY*( 9) B 12 0.00000 1.14489 105. RY*( 10) B 12 0.00001 1.88902 106. BD*( 1) H 1 - B 12 0.00614 0.50974 107. BD*( 1) H 2 - N 8 0.01234 0.49138 108. BD*( 1) H 3 - B 11 0.00614 0.50974 109. BD*( 1) H 4 - N 7 0.01234 0.49138 110. BD*( 1) H 5 - B 10 0.00614 0.50974 111. BD*( 1) H 6 - N 9 0.01234 0.49138 112. BD*( 1) N 7 - B 10 0.01539 0.50520 113. BD*( 2) N 7 - B 10 0.17641 0.06322 120(v),116(v),82(g),78(g) 114. BD*( 1) N 7 - B 11 0.01539 0.50521 115. BD*( 1) N 8 - B 11 0.01539 0.50520 116. BD*( 2) N 8 - B 11 0.17641 0.06322 113(v),120(v),92(g),88(g) 117. BD*( 1) N 8 - B 12 0.01539 0.50521 118. BD*( 1) N 9 - B 10 0.01539 0.50521 119. BD*( 1) N 9 - B 12 0.01539 0.50520 120. BD*( 2) N 9 - B 12 0.17641 0.06322 113(v),116(v),102(g),98(g) ------------------------------- Total Lewis 41.27978 ( 98.2852%) Valence non-Lewis 0.67697 ( 1.6118%) 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 --- -12.6626 -12.6626 -8.9272 -0.0211 -0.0104 -0.0104 Low frequencies --- 289.1112 289.1112 403.8613 Diagonal vibrational polarizability: 7.3628298 7.3634774 14.1836114 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" A" Frequencies -- 289.1071 289.1071 403.8613 Red. masses -- 2.9287 2.9287 1.9262 Frc consts -- 0.1442 0.1442 0.1851 IR Inten -- 0.0000 0.0000 23.8442 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.28 0.00 0.00 0.64 0.00 0.00 -0.53 2 1 0.00 0.00 0.27 0.00 0.00 -0.03 0.00 0.00 -0.16 3 1 0.00 0.00 -0.41 0.00 0.00 -0.56 0.00 0.00 -0.53 4 1 0.00 0.00 -0.11 0.00 0.00 0.25 0.00 0.00 -0.16 5 1 0.00 0.00 0.69 0.00 0.00 -0.07 0.00 0.00 -0.53 6 1 0.00 0.00 -0.16 0.00 0.00 -0.22 0.00 0.00 -0.16 7 7 0.00 0.00 -0.10 0.00 0.00 0.22 0.00 0.00 0.13 8 7 0.00 0.00 0.24 0.00 0.00 -0.03 0.00 0.00 0.13 9 7 0.00 0.00 -0.14 0.00 0.00 -0.20 0.00 0.00 0.13 10 5 0.00 0.00 0.22 0.00 0.00 -0.02 0.00 0.00 -0.10 11 5 0.00 0.00 -0.13 0.00 0.00 -0.18 0.00 0.00 -0.10 12 5 0.00 0.00 -0.09 0.00 0.00 0.21 0.00 0.00 -0.10 4 5 6 E' E' E" Frequencies -- 524.8094 524.8094 708.8819 Red. masses -- 6.4517 6.4517 1.1571 Frc consts -- 1.0470 1.0470 0.3426 IR Inten -- 0.6388 0.6390 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.31 -0.13 0.00 0.18 -0.22 0.00 0.00 0.00 -0.13 2 1 0.15 0.09 0.00 -0.18 0.31 0.00 0.00 0.00 -0.61 3 1 -0.26 -0.21 0.00 0.10 -0.26 0.00 0.00 0.00 0.02 4 1 0.31 0.09 0.00 -0.18 0.15 0.00 0.00 0.00 0.76 5 1 -0.22 -0.13 0.00 0.18 -0.31 0.00 0.00 0.00 0.10 6 1 0.23 0.23 0.00 -0.04 0.23 0.00 0.00 0.00 -0.15 7 7 0.32 -0.09 0.00 -0.18 -0.16 0.00 0.00 0.00 -0.07 8 7 -0.16 -0.09 0.00 -0.18 0.32 0.00 0.00 0.00 0.06 9 7 0.08 0.32 0.00 0.23 0.08 0.00 0.00 0.00 0.01 10 5 0.11 0.06 0.00 0.18 -0.31 0.00 0.00 0.00 -0.04 11 5 -0.10 -0.30 0.00 -0.19 -0.10 0.00 0.00 0.00 -0.01 12 5 -0.31 0.07 0.00 0.18 0.11 0.00 0.00 0.00 0.05 7 8 9 E" A" A' Frequencies -- 708.8819 731.2131 864.3456 Red. masses -- 1.1571 1.2622 7.4068 Frc consts -- 0.3426 0.3976 3.2603 IR Inten -- 0.0000 60.0578 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.04 0.00 0.00 0.08 -0.02 0.00 0.00 2 1 0.00 0.00 -0.52 0.00 0.00 0.56 -0.21 0.36 0.00 3 1 0.00 0.00 -0.13 0.00 0.00 0.08 0.01 0.02 0.00 4 1 0.00 0.00 -0.26 0.00 0.00 0.56 0.41 0.00 0.00 5 1 0.00 0.00 0.09 0.00 0.00 0.08 0.01 -0.02 0.00 6 1 0.00 0.00 0.79 0.00 0.00 0.56 -0.21 -0.36 0.00 7 7 0.00 0.00 0.02 0.00 0.00 0.02 0.41 0.00 0.00 8 7 0.00 0.00 0.05 0.00 0.00 0.02 -0.20 0.35 0.00 9 7 0.00 0.00 -0.07 0.00 0.00 0.02 -0.20 -0.35 0.00 10 5 0.00 0.00 -0.03 0.00 0.00 -0.09 0.00 -0.01 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 -0.02 0.00 0.00 -0.09 -0.01 0.00 0.00 10 11 12 E" E" A" Frequencies -- 927.6821 927.6821 936.9053 Red. masses -- 1.4791 1.4791 1.4550 Frc consts -- 0.7500 0.7500 0.7525 IR Inten -- 0.0000 0.0000 235.7186 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.78 0.00 0.00 -0.03 0.00 0.00 0.49 2 1 0.00 0.00 -0.10 0.00 0.00 -0.15 0.00 0.00 -0.28 3 1 0.00 0.00 -0.36 0.00 0.00 0.69 0.00 0.00 0.49 4 1 0.00 0.00 0.18 0.00 0.00 -0.01 0.00 0.00 -0.28 5 1 0.00 0.00 -0.41 0.00 0.00 -0.66 0.00 0.00 0.49 6 1 0.00 0.00 -0.09 0.00 0.00 0.16 0.00 0.00 -0.28 7 7 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.06 8 7 0.00 0.00 0.03 0.00 0.00 0.04 0.00 0.00 0.06 9 7 0.00 0.00 0.02 0.00 0.00 -0.05 0.00 0.00 0.06 10 5 0.00 0.00 0.09 0.00 0.00 0.14 0.00 0.00 -0.10 11 5 0.00 0.00 0.08 0.00 0.00 -0.15 0.00 0.00 -0.10 12 5 0.00 0.00 -0.17 0.00 0.00 0.01 0.00 0.00 -0.10 13 14 15 E' E' A' Frequencies -- 944.4312 944.4312 944.8426 Red. masses -- 1.6472 1.6472 5.7238 Frc consts -- 0.8656 0.8656 3.0106 IR Inten -- 0.0042 0.0041 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 0.70 0.00 -0.14 0.10 0.00 -0.42 0.00 0.00 2 1 0.15 -0.02 0.00 0.24 0.18 0.00 -0.01 0.01 0.00 3 1 -0.43 0.13 0.00 0.43 -0.35 0.00 0.21 0.36 0.00 4 1 0.01 0.32 0.00 -0.09 0.05 0.00 0.01 0.00 0.00 5 1 0.29 0.02 0.00 0.54 0.37 0.00 0.21 -0.36 0.00 6 1 -0.21 0.04 0.00 0.19 -0.18 0.00 0.00 -0.01 0.00 7 7 0.01 0.05 0.00 -0.09 0.01 0.00 -0.01 0.00 0.00 8 7 0.06 -0.06 0.00 0.02 0.05 0.00 0.00 -0.01 0.00 9 7 -0.06 -0.04 0.00 0.01 -0.07 0.00 0.00 0.01 0.00 10 5 0.10 -0.09 0.00 0.06 0.09 0.00 0.20 -0.34 0.00 11 5 -0.11 -0.06 0.00 0.03 -0.11 0.00 0.20 0.34 0.00 12 5 0.02 0.11 0.00 -0.13 0.02 0.00 -0.40 0.00 0.00 16 17 18 A' E' E' Frequencies -- 1051.7186 1080.4982 1080.4982 Red. masses -- 1.0305 1.2594 1.2594 Frc consts -- 0.6716 0.8663 0.8663 IR Inten -- 0.0000 0.1991 0.1993 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.49 0.00 0.02 -0.47 0.00 -0.05 -0.21 0.00 2 1 -0.26 -0.15 0.00 0.08 0.00 0.00 0.53 0.31 0.00 3 1 0.43 -0.25 0.00 0.35 -0.24 0.00 -0.29 0.12 0.00 4 1 0.00 0.30 0.00 0.01 0.56 0.00 -0.03 0.25 0.00 5 1 -0.43 -0.25 0.00 -0.02 -0.07 0.00 -0.45 -0.25 0.00 6 1 0.26 -0.15 0.00 -0.44 0.23 0.00 0.30 -0.21 0.00 7 7 0.00 0.02 0.00 0.01 0.09 0.00 -0.03 0.04 0.00 8 7 -0.02 -0.01 0.00 0.03 -0.03 0.00 0.08 0.05 0.00 9 7 0.02 -0.01 0.00 -0.08 0.02 0.00 0.03 -0.05 0.00 10 5 0.01 0.00 0.00 0.02 -0.05 0.00 -0.02 -0.01 0.00 11 5 -0.01 0.00 0.00 0.00 -0.04 0.00 -0.03 -0.03 0.00 12 5 0.00 -0.01 0.00 0.02 -0.02 0.00 -0.05 -0.01 0.00 19 20 21 A' A' E' Frequencies -- 1245.0998 1313.9522 1400.0305 Red. masses -- 4.3451 1.4681 1.9474 Frc consts -- 3.9688 1.4933 2.2490 IR Inten -- 0.0000 0.0000 10.8965 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.28 0.00 0.00 -0.25 0.00 -0.01 0.46 0.00 2 1 0.33 0.19 0.00 -0.44 -0.26 0.00 0.17 0.19 0.00 3 1 0.25 -0.14 0.00 -0.21 0.12 0.00 -0.20 0.21 0.00 4 1 0.00 -0.38 0.00 0.00 0.51 0.00 -0.01 0.61 0.00 5 1 -0.25 -0.14 0.00 0.21 0.12 0.00 0.11 0.18 0.00 6 1 -0.33 0.19 0.00 0.44 -0.26 0.00 -0.28 0.24 0.00 7 7 0.00 -0.15 0.00 0.00 -0.11 0.00 -0.01 -0.07 0.00 8 7 0.13 0.07 0.00 0.09 0.05 0.00 -0.06 0.05 0.00 9 7 -0.13 0.07 0.00 -0.09 0.05 0.00 0.07 0.04 0.00 10 5 0.25 0.14 0.00 0.01 0.01 0.00 -0.11 0.02 0.00 11 5 -0.25 0.14 0.00 -0.01 0.01 0.00 0.13 -0.01 0.00 12 5 0.00 -0.29 0.00 0.00 -0.01 0.00 -0.01 -0.20 0.00 22 23 24 E' E' E' Frequencies -- 1400.0305 1492.0361 1492.0361 Red. masses -- 1.9474 4.2310 4.2310 Frc consts -- 2.2490 5.5494 5.5494 IR Inten -- 10.8929 493.9907 494.0257 Atom AN X Y Z X Y Z X Y Z 1 1 -0.10 -0.05 0.00 -0.20 0.00 0.00 0.00 0.25 0.00 2 1 -0.50 -0.25 0.00 -0.44 -0.30 0.00 -0.29 -0.08 0.00 3 1 -0.36 0.13 0.00 0.13 -0.20 0.00 -0.20 -0.08 0.00 4 1 -0.09 -0.07 0.00 0.09 -0.01 0.00 0.00 -0.61 0.00 5 1 -0.39 -0.18 0.00 0.14 0.19 0.00 0.19 -0.09 0.00 6 1 -0.45 0.20 0.00 -0.43 0.30 0.00 0.31 -0.09 0.00 7 7 -0.08 0.01 0.00 0.09 0.01 0.00 0.00 0.28 0.00 8 7 0.04 0.06 0.00 0.24 0.08 0.00 0.08 0.14 0.00 9 7 0.03 -0.07 0.00 0.23 -0.08 0.00 -0.09 0.14 0.00 10 5 0.15 0.12 0.00 -0.24 -0.04 0.00 -0.04 -0.19 0.00 11 5 0.12 -0.12 0.00 -0.24 0.04 0.00 0.05 -0.20 0.00 12 5 -0.07 0.02 0.00 -0.17 -0.01 0.00 0.00 -0.26 0.00 25 26 27 E' E' A' Frequencies -- 2641.0534 2641.0534 2650.9728 Red. masses -- 1.0987 1.0987 1.1009 Frc consts -- 4.5152 4.5152 4.5585 IR Inten -- 283.5874 283.5707 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.40 0.00 0.00 0.70 0.00 0.00 0.57 0.00 0.00 2 1 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 3 1 0.21 0.35 0.00 0.35 0.61 0.00 -0.29 -0.50 0.00 4 1 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 5 1 -0.41 0.70 0.00 0.00 0.00 0.00 -0.29 0.50 0.00 6 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 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 0.04 -0.07 0.00 0.00 0.00 0.00 0.03 -0.05 0.00 11 5 -0.02 -0.03 0.00 -0.03 -0.06 0.00 0.03 0.05 0.00 12 5 0.04 0.00 0.00 -0.07 0.00 0.00 -0.06 0.00 0.00 28 29 30 A' E' E' Frequencies -- 3641.1250 3642.9477 3642.9477 Red. masses -- 1.0768 1.0761 1.0761 Frc consts -- 8.4112 8.4143 8.4143 IR Inten -- 0.0000 39.6966 39.6948 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 -0.29 0.50 0.00 -0.19 0.33 0.00 0.36 -0.63 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.58 0.00 0.00 0.44 0.00 0.00 0.69 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.29 -0.50 0.00 0.41 0.70 0.00 -0.02 -0.03 0.00 7 7 -0.04 0.00 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 8 7 0.02 -0.04 0.00 0.01 -0.02 0.00 -0.03 0.05 0.00 9 7 0.02 0.04 0.00 -0.03 -0.05 0.00 0.00 0.00 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 -- 342.55940 342.55940 685.11880 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 0.25284 0.25284 0.12642 Rotational constants (GHZ): 5.26840 5.26840 2.63420 Zero-point vibrational energy 245754.8 (Joules/Mol) 58.73680 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 415.96 415.96 581.07 755.08 755.08 (Kelvin) 1019.92 1019.92 1052.05 1243.60 1334.73 1334.73 1348.00 1358.82 1358.82 1359.42 1513.19 1554.59 1554.59 1791.42 1890.48 2014.33 2014.33 2146.70 2146.70 3799.88 3799.88 3814.15 5238.76 5241.38 5241.38 Zero-point correction= 0.093603 (Hartree/Particle) Thermal correction to Energy= 0.098817 Thermal correction to Enthalpy= 0.099761 Thermal correction to Gibbs Free Energy= 0.066512 Sum of electronic and zero-point Energies= -242.590979 Sum of electronic and thermal Energies= -242.585765 Sum of electronic and thermal Enthalpies= -242.584821 Sum of electronic and thermal Free Energies= -242.618070 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 62.009 20.457 69.980 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.093 Rotational 0.889 2.981 23.706 Vibrational 60.231 14.495 7.181 Vibration 1 0.686 1.694 1.479 Vibration 2 0.686 1.694 1.479 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 0.255139D-30 -30.593223 -70.443500 Total V=0 0.289135D+13 12.461101 28.692745 Vib (Bot) 0.262769D-42 -42.580426 -98.045054 Vib (Bot) 1 0.661784D+00 -0.179284 -0.412817 Vib (Bot) 2 0.661784D+00 -0.179284 -0.412817 Vib (Bot) 3 0.440080D+00 -0.356469 -0.820799 Vib (Bot) 4 0.306208D+00 -0.513983 -1.183490 Vib (Bot) 5 0.306208D+00 -0.513983 -1.183490 Vib (V=0) 0.297782D+01 0.473898 1.091191 Vib (V=0) 1 0.132943D+01 0.123666 0.284752 Vib (V=0) 2 0.132943D+01 0.123666 0.284752 Vib (V=0) 3 0.116609D+01 0.066730 0.153653 Vib (V=0) 4 0.108631D+01 0.035955 0.082790 Vib (V=0) 5 0.108631D+01 0.035955 0.082790 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.286985D+08 7.457859 17.172354 Rotational 0.338333D+05 4.529344 10.429200 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000479 -0.000092874 0.000000000 2 1 0.000031813 0.000021748 0.000000000 3 1 -0.000080671 0.000046022 0.000000000 4 1 0.000002928 -0.000038425 0.000000000 5 1 0.000080192 0.000046852 0.000000000 6 1 -0.000034741 0.000016677 0.000000000 7 7 0.000011282 0.000018084 0.000000000 8 7 -0.000021302 0.000000728 0.000000000 9 7 0.000010021 -0.000018813 0.000000000 10 5 -0.000185375 -0.000113998 0.000000000 11 5 0.000191413 -0.000103541 0.000000000 12 5 -0.000006038 0.000217539 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000217539 RMS 0.000069477 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 --- 0.00859 0.00859 0.01374 0.02645 0.03929 Eigenvalues --- 0.03929 0.04348 0.04707 0.04707 0.05458 Eigenvalues --- 0.05458 0.08135 0.08135 0.13845 0.16558 Eigenvalues --- 0.16558 0.17009 0.17465 0.22364 0.32873 Eigenvalues --- 0.32873 0.59997 0.59997 0.71550 0.74185 Eigenvalues --- 0.99781 0.99781 1.15105 1.15105 1.15350 Angle between quadratic step and forces= 21.39 degrees. ClnCor: largest displacement from symmetrization is 6.31D-13 for atom 4. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 6.28D-16 for atom 6. TrRot= 0.000000 0.000000 0.000000 -0.000001 0.000000 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00007 0.00006 0.00006 Y1 -5.00003 -0.00009 0.00000 -0.00007 -0.00007 -5.00010 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 -3.95919 0.00003 0.00000 0.00010 0.00009 -3.95910 Y2 -2.28584 0.00002 0.00000 0.00009 0.00010 -2.28574 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 -4.33015 -0.00008 0.00000 -0.00010 -0.00009 -4.33024 Y3 2.50001 0.00005 0.00000 -0.00002 -0.00001 2.50000 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 0.00000 0.00000 0.00000 0.00003 0.00004 0.00004 Y4 4.57168 -0.00004 0.00000 -0.00013 -0.00013 4.57155 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 4.33015 0.00008 0.00000 0.00003 0.00003 4.33019 Y5 2.50001 0.00005 0.00000 0.00009 0.00009 2.50010 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 3.95919 -0.00003 0.00000 -0.00013 -0.00013 3.95906 Y6 -2.28584 0.00002 0.00000 0.00004 0.00003 -2.28581 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 0.00000 0.00001 0.00000 0.00002 0.00002 0.00002 Y7 2.66353 0.00002 0.00000 -0.00004 -0.00004 2.66349 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 -2.30668 -0.00002 0.00000 0.00002 0.00002 -2.30666 Y8 -1.33176 0.00000 0.00000 0.00003 0.00004 -1.33173 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X9 2.30668 0.00001 0.00000 -0.00004 -0.00004 2.30664 Y9 -1.33176 -0.00002 0.00000 0.00000 0.00000 -1.33177 Z9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X10 2.37458 -0.00019 0.00000 -0.00028 -0.00028 2.37430 Y10 1.37097 -0.00011 0.00000 -0.00018 -0.00018 1.37078 Z10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X11 -2.37458 0.00019 0.00000 0.00029 0.00030 -2.37429 Y11 1.37097 -0.00010 0.00000 -0.00015 -0.00015 1.37082 Z11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X12 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 Y12 -2.74193 0.00022 0.00000 0.00033 0.00033 -2.74160 Z12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000218 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.000332 0.001800 YES RMS Displacement 0.000108 0.001200 YES Predicted change in Energy=-1.259738D-07 Optimization completed. -- Stationary point found. 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Job cpu time: 0 days 0 hours 4 minutes 31.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed May 23 15:19:42 2018.