Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10046822/Gau-30717.inp" -scrdir="/home/scan-user-1/run/10046822/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 30724. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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: ES64L-G09RevD.01 24-Apr-2013 3-May-2018 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.1659512.cx1/rwf -------------------------------------------------------- # 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 freq ------------- 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. B -1.25657 0.72548 0. B 0. -1.45096 0. B 1.25657 0.72548 0. N 0. 1.40949 0. N -1.22065 -0.70474 0. N 1.22065 -0.70474 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 -2.645897 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 5 0 -1.256568 0.725480 0.000000 8 5 0 0.000000 -1.450960 0.000000 9 5 0 1.256568 0.725480 0.000000 10 7 0 0.000000 1.409485 0.000000 11 7 0 -1.220650 -0.704742 0.000000 12 7 0 1.220650 -0.704742 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540157 0.000000 3 H 4.582828 2.540157 0.000000 4 H 5.065120 4.190218 2.540157 0.000000 5 H 4.582828 5.065120 4.582828 2.540157 0.000000 6 H 2.540157 4.190218 5.065120 4.190218 2.540157 7 B 3.597936 3.870183 3.597936 2.108964 1.194937 8 B 1.194937 2.108964 3.597936 3.870183 3.597936 9 B 3.597936 2.108965 1.194937 2.108964 3.597936 10 N 4.055382 3.353975 2.293047 1.009738 2.293047 11 N 2.293048 3.353975 4.055382 3.353974 2.293047 12 N 2.293048 1.009739 2.293047 3.353974 4.055382 6 7 8 9 10 6 H 0.000000 7 B 2.108965 0.000000 8 B 2.108964 2.513136 0.000000 9 B 3.870183 2.513136 2.513136 0.000000 10 N 3.353975 1.430673 2.860445 1.430673 0.000000 11 N 1.009739 1.430673 1.430674 2.860445 2.441299 12 N 3.353975 2.860445 1.430674 1.430673 2.441299 11 12 11 N 0.000000 12 N 2.441300 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 2.645897 0.000000 0.000000 2 1 0 1.209612 2.095109 0.000000 3 1 0 -1.322949 2.291414 0.000000 4 1 0 -2.419224 0.000000 0.000000 5 1 0 -1.322949 -2.291414 0.000000 6 1 0 1.209612 -2.095109 0.000000 7 5 0 -0.725480 -1.256568 0.000000 8 5 0 1.450960 0.000000 0.000000 9 5 0 -0.725480 1.256568 0.000000 10 7 0 -1.409485 0.000000 0.000000 11 7 0 0.704742 -1.220650 0.000000 12 7 0 0.704742 1.220650 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2684079 5.2684079 2.6342039 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 197.7428650155 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=40482650. 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. DSYEVD-2 returned Info= 181 IAlg= 4 N= 90 NDim= 120 NE2= 7528032 trying DSYEV. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. DSYEVD-2 returned Info= 181 IAlg= 4 N= 90 NDim= 120 NE2= 7528032 trying DSYEV. DSYEVD-2 returned Info= 181 IAlg= 4 N= 90 NDim= 120 NE2= 7528032 trying DSYEV. SCF Done: E(RB3LYP) = -242.684587958 A.U. after 12 cycles NFock= 12 Conv=0.24D-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 3.41D+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 6.89D-01. 15 vectors produced by pass 2 Test12= 1.39D-14 6.67D-09 XBig12= 2.05D-01 8.94D-02. 15 vectors produced by pass 3 Test12= 1.39D-14 6.67D-09 XBig12= 2.56D-03 9.13D-03. 15 vectors produced by pass 4 Test12= 1.39D-14 6.67D-09 XBig12= 2.82D-05 8.93D-04. 15 vectors produced by pass 5 Test12= 1.39D-14 6.67D-09 XBig12= 1.36D-07 4.83D-05. 12 vectors produced by pass 6 Test12= 1.39D-14 6.67D-09 XBig12= 4.46D-10 3.83D-06. 3 vectors produced by pass 7 Test12= 1.39D-14 6.67D-09 XBig12= 6.29D-13 1.58D-07. InvSVY: IOpt=1 It= 1 EMax= 2.66D-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 -0.43400 -0.43400 -0.43197 Alpha occ. eigenvalues -- -0.38649 -0.36130 -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 -- 0.12497 0.16904 0.19643 0.19643 0.24253 Alpha virt. eigenvalues -- 0.27183 0.27183 0.28705 0.34561 0.34561 Alpha virt. eigenvalues -- 0.42109 0.45498 0.45498 0.47913 0.47913 Alpha virt. eigenvalues -- 0.50085 0.55304 0.55304 0.63677 0.67010 Alpha virt. eigenvalues -- 0.76392 0.76392 0.79019 0.79019 0.83803 Alpha virt. eigenvalues -- 0.83803 0.87427 0.88028 0.88503 0.88911 Alpha virt. eigenvalues -- 0.88911 1.02090 1.07219 1.07219 1.09347 Alpha virt. eigenvalues -- 1.11086 1.12903 1.20958 1.20958 1.24712 Alpha virt. eigenvalues -- 1.24712 1.30855 1.30855 1.31037 1.42169 Alpha virt. eigenvalues -- 1.42169 1.49852 1.66268 1.74471 1.74471 Alpha virt. eigenvalues -- 1.80265 1.80265 1.84795 1.84795 1.91398 Alpha virt. eigenvalues -- 1.93278 1.93278 1.98912 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 2.59836 2.59836 Alpha virt. eigenvalues -- 2.71119 2.71119 2.73525 2.90052 2.90052 Alpha virt. eigenvalues -- 2.90130 3.11327 3.14821 3.14821 3.15237 Alpha virt. eigenvalues -- 3.44217 3.44217 3.56574 3.62913 3.62913 Alpha virt. eigenvalues -- 4.02031 4.16619 4.16619 4.31307 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 0.00049 2 2S 0.00000 0.00000 0.00006 0.00411 0.00029 3 3PX -0.00001 0.00000 0.00002 0.00002 0.00014 4 3PY 0.00000 -0.00001 0.00000 0.00000 0.00005 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S -0.00007 0.00016 0.00014 -0.00023 0.00000 7 2S 0.00012 -0.00029 -0.00033 0.00026 0.00004 8 3PX -0.00001 0.00005 0.00002 -0.00012 -0.00049 9 3PY -0.00004 0.00007 0.00003 -0.00021 0.00026 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S 0.00000 0.00001 0.00001 -0.00061 -0.00054 12 2S 0.00000 0.00000 0.00006 0.00411 -0.00032 13 3PX 0.00000 -0.00001 -0.00001 -0.00001 0.00004 14 3PY 0.00001 0.00001 0.00002 0.00001 -0.00015 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S 0.00017 -0.00002 0.00014 -0.00023 0.00002 17 2S -0.00031 0.00004 -0.00033 0.00026 0.00038 18 3PX -0.00009 0.00001 -0.00004 0.00024 0.00019 19 3PY 0.00000 -0.00001 0.00000 0.00000 0.00032 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S 0.00000 -0.00001 0.00001 -0.00061 0.00005 22 2S 0.00000 0.00000 0.00006 0.00411 0.00003 23 3PX 0.00000 0.00001 -0.00001 -0.00001 -0.00009 24 3PY -0.00001 0.00001 -0.00002 -0.00001 0.00003 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S -0.00010 -0.00014 0.00014 -0.00023 -0.00002 27 2S 0.00019 0.00025 -0.00033 0.00026 -0.00042 28 3PX -0.00002 -0.00004 0.00002 -0.00012 -0.00010 29 3PY 0.00005 0.00006 -0.00003 0.00021 -0.00030 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 B 1S 0.00000 0.00000 0.00001 0.57325 -0.06894 32 2S 0.00005 -0.00011 0.00022 0.03277 -0.00393 33 2PX -0.00035 -0.00024 0.00015 0.00080 0.00004 34 2PY 0.00028 -0.00004 0.00025 0.00139 -0.00015 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00019 0.00044 -0.00054 -0.00460 0.00083 37 3PX 0.00026 0.00020 -0.00004 0.00283 0.00093 38 3PY -0.00022 0.00005 -0.00007 0.00490 -0.00025 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00010 -0.00020 0.00021 -0.00478 0.00028 41 4YY 0.00019 0.00000 0.00011 -0.00456 0.00097 42 4ZZ -0.00002 0.00004 -0.00006 -0.00588 0.00071 43 4XY -0.00013 0.00002 -0.00009 0.00022 -0.00018 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 B 1S 0.00000 0.00000 0.00001 0.57325 -0.66496 47 2S -0.00012 0.00001 0.00022 0.03277 -0.03786 48 2PX 0.00017 -0.00002 -0.00029 -0.00160 0.00112 49 2PY 0.00006 0.00048 0.00000 0.00000 -0.00006 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00047 -0.00006 -0.00054 -0.00460 0.00800 52 3PX -0.00015 0.00002 0.00008 -0.00566 -0.00242 53 3PY -0.00004 -0.00036 0.00000 0.00000 -0.00054 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00004 0.00001 0.00007 -0.00446 0.00638 56 4YY -0.00018 0.00002 0.00025 -0.00489 0.00569 57 4ZZ 0.00005 -0.00001 -0.00006 -0.00588 0.00687 58 4XY -0.00003 -0.00023 0.00000 0.00000 -0.00025 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 B 1S 0.00000 0.00000 0.00001 0.57325 0.73391 62 2S 0.00007 0.00010 0.00022 0.03277 0.04179 63 2PX -0.00029 0.00032 0.00015 0.00080 0.00066 64 2PY -0.00028 0.00003 -0.00025 -0.00139 -0.00104 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00028 -0.00038 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-0.00111 0.00000 0.00000 108 2PX 0.00000 0.00038 0.00000 0.00000 0.00000 109 2PY -0.00124 0.00000 -0.00199 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 -0.00092 0.00000 111 3S -0.00109 0.00000 -0.00397 0.00000 -0.00005 112 3PX 0.00000 0.00207 0.00000 0.00000 0.00000 113 3PY -0.00396 0.00000 -0.00415 0.00000 -0.00009 114 3PZ 0.00000 0.00000 0.00000 -0.00674 0.00000 115 4XX -0.00005 0.00000 -0.00009 0.00000 0.00000 116 4YY 0.00031 0.00000 0.00055 0.00000 0.00000 117 4ZZ -0.00001 0.00000 -0.00004 0.00000 0.00000 118 4XY 0.00000 -0.00003 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 0.00012 0.00000 101 102 103 104 105 101 4YY 0.00058 102 4ZZ 0.00005 0.00060 103 4XY 0.00000 0.00000 0.00065 104 4XZ 0.00000 0.00000 0.00000 0.00010 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00007 106 12 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00001 0.00000 0.00000 0.00000 0.00000 108 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PY 0.00005 0.00000 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00031 -0.00001 0.00000 0.00000 0.00000 112 3PX 0.00000 0.00000 -0.00003 0.00000 0.00000 113 3PY 0.00055 -0.00004 0.00000 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00012 115 4XX 0.00000 0.00000 0.00000 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 0.00000 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 106 107 108 109 110 106 12 N 1S 2.06025 107 2S -0.02568 0.38289 108 2PX 0.00000 0.00000 0.53798 109 2PY 0.00000 0.00000 0.00000 0.50630 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.57227 111 3S -0.03114 0.30356 0.00000 0.00000 0.00000 112 3PX 0.00000 0.00000 0.11647 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00000 0.11307 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.22455 115 4XX -0.00076 -0.00306 0.00000 0.00000 0.00000 116 4YY -0.00074 -0.00332 0.00000 0.00000 0.00000 117 4ZZ -0.00055 -0.00793 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 0.41247 112 3PX 0.00000 0.09666 113 3PY 0.00000 0.00000 0.09579 114 3PZ 0.00000 0.00000 0.00000 0.32853 115 4XX -0.00348 0.00000 0.00000 0.00000 0.00049 116 4YY -0.00317 0.00000 0.00000 0.00000 -0.00001 117 4ZZ -0.00826 0.00000 0.00000 0.00000 0.00010 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 0.00058 117 4ZZ 0.00005 0.00060 118 4XY 0.00000 0.00000 0.00065 119 4XZ 0.00000 0.00000 0.00000 0.00010 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00007 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 0.52087 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 0.52087 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 0.52087 27 2S 0.20148 28 3PX 0.00807 29 3PY 0.01221 30 3PZ 0.00700 31 7 B 1S 1.99177 32 2S 0.54678 33 2PX 0.61130 34 2PY 0.63447 35 2PZ 0.25163 36 3S 0.24550 37 3PX 0.05928 38 3PY 0.09914 39 3PZ 0.16727 40 4XX 0.02927 41 4YY 0.02597 42 4ZZ -0.02133 43 4XY 0.02978 44 4XZ 0.01361 45 4YZ 0.00820 46 8 B 1S 1.99177 47 2S 0.54678 48 2PX 0.64605 49 2PY 0.59972 50 2PZ 0.25163 51 3S 0.24550 52 3PX 0.11910 53 3PY 0.03932 54 3PZ 0.16727 55 4XX 0.02267 56 4YY 0.02927 57 4ZZ -0.02133 58 4XY 0.03307 59 4XZ 0.00549 60 4YZ 0.01631 61 9 B 1S 1.99177 62 2S 0.54678 63 2PX 0.61130 64 2PY 0.63447 65 2PZ 0.25163 66 3S 0.24550 67 3PX 0.05925 68 3PY 0.09917 69 3PZ 0.16727 70 4XX 0.02927 71 4YY 0.02597 72 4ZZ -0.02133 73 4XY 0.02978 74 4XZ 0.01361 75 4YZ 0.00820 76 10 N 1S 1.99164 77 2S 0.77182 78 2PX 0.80676 79 2PY 0.88743 80 2PZ 0.86380 81 3S 0.79861 82 3PX 0.35000 83 3PY 0.33532 84 3PZ 0.68628 85 4XX -0.00371 86 4YY -0.00295 87 4ZZ -0.01870 88 4XY 0.00303 89 4XZ 0.00056 90 4YZ 0.00113 91 11 N 1S 1.99164 92 2S 0.77182 93 2PX 0.86727 94 2PY 0.82693 95 2PZ 0.86380 96 3S 0.79861 97 3PX 0.33897 98 3PY 0.34634 99 3PZ 0.68628 100 4XX -0.00504 101 4YY -0.00543 102 4ZZ -0.01870 103 4XY 0.00683 104 4XZ 0.00099 105 4YZ 0.00070 106 12 N 1S 1.99164 107 2S 0.77182 108 2PX 0.86726 109 2PY 0.82693 110 2PZ 0.86380 111 3S 0.79861 112 3PX 0.33900 113 3PY 0.34631 114 3PZ 0.68628 115 4XX -0.00504 116 4YY -0.00543 117 4ZZ -0.01870 118 4XY 0.00683 119 4XZ 0.00099 120 4YZ 0.00070 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.779574 -0.003444 -0.000098 0.000008 -0.000098 -0.003445 2 H -0.003444 0.455296 -0.003445 -0.000107 0.000008 -0.000107 3 H -0.000098 -0.003445 0.779574 -0.003444 -0.000098 0.000008 4 H 0.000008 -0.000107 -0.003444 0.455296 -0.003445 -0.000107 5 H -0.000098 0.000008 -0.000098 -0.003445 0.779574 -0.003444 6 H -0.003445 -0.000107 0.000008 -0.000107 -0.003444 0.455296 7 B 0.002908 0.000832 0.002905 -0.030038 0.383121 -0.030048 8 B 0.383121 -0.030048 0.002908 0.000832 0.002905 -0.030038 9 B 0.002905 -0.030038 0.383121 -0.030048 0.002908 0.000832 10 N -0.000062 0.002242 -0.037323 0.356187 -0.037326 0.002242 11 N -0.037326 0.002242 -0.000062 0.002242 -0.037323 0.356187 12 N -0.037323 0.356187 -0.037326 0.002242 -0.000062 0.002242 7 8 9 10 11 12 1 H 0.002908 0.383121 0.002905 -0.000062 -0.037326 -0.037323 2 H 0.000832 -0.030048 -0.030038 0.002242 0.002242 0.356187 3 H 0.002905 0.002908 0.383121 -0.037323 -0.000062 -0.037326 4 H -0.030038 0.000832 -0.030048 0.356187 0.002242 0.002242 5 H 0.383121 0.002905 0.002908 -0.037326 -0.037323 -0.000062 6 H -0.030048 -0.030038 0.000832 0.002242 0.356187 0.002242 7 B 3.477674 -0.009015 -0.009015 0.460156 0.460203 -0.017034 8 B -0.009015 3.477674 -0.009015 -0.017034 0.460156 0.460203 9 B -0.009015 -0.009015 3.477674 0.460203 -0.017034 0.460156 10 N 0.460156 -0.017034 0.460203 6.335046 -0.026657 -0.026657 11 N 0.460203 0.460156 -0.017034 -0.026657 6.335046 -0.026657 12 N -0.017034 0.460203 0.460156 -0.026657 -0.026657 6.335046 Mulliken charges: 1 1 H -0.086720 2 H 0.250383 3 H -0.086720 4 H 0.250383 5 H -0.086720 6 H 0.250383 7 B 0.307354 8 B 0.307354 9 B 0.307354 10 N -0.471017 11 N -0.471017 12 N -0.471017 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B 0.220634 8 B 0.220634 9 B 0.220634 10 N -0.220634 11 N -0.220634 12 N -0.220634 APT charges: 1 1 H -0.206388 2 H 0.188861 3 H -0.206394 4 H 0.188869 5 H -0.206394 6 H 0.188861 7 B 0.837946 8 B 0.837939 9 B 0.837946 10 N -0.820473 11 N -0.820427 12 N -0.820427 Sum of APT charges = -0.00008 APT charges with hydrogens summed into heavy atoms: 1 7 B 0.631552 8 B 0.631551 9 B 0.631552 10 N -0.631604 11 N -0.631567 12 N -0.631567 Electronic spatial extent (au): = 476.2633 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= -33.2434 YY= -33.2434 ZZ= -36.8215 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= -14.3917 YYY= 0.0005 ZZZ= 0.0000 XYY= 14.3917 XXY= -0.0005 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8720 YYYY= -303.8720 ZZZZ= -36.6052 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -101.2907 XXZZ= -61.7555 YYZZ= -61.7555 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.977428650155D+02 E-N=-9.594880712461D+02 KE= 2.403796202193D+02 Symmetry A' KE= 2.321915808127D+02 Symmetry A" KE= 8.188039406594D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (E')--O -14.315463 21.954831 2 (E')--O -14.315463 21.954831 3 (A')--O -14.315460 21.954764 4 (A')--O -6.746799 10.796650 5 (E')--O -6.746791 10.794926 6 (E')--O -6.746791 10.794926 7 (A')--O -0.888510 1.824984 8 (E')--O -0.835121 1.979202 9 (E')--O -0.835121 1.979202 10 (A')--O -0.551313 1.276496 11 (E')--O -0.524545 1.473062 12 (E')--O -0.524545 1.473062 13 (E')--O -0.434001 1.481270 14 (E')--O -0.434001 1.481270 15 (A')--O -0.431974 1.596567 16 (A')--O -0.386486 0.902866 17 (A")--O -0.361298 1.143116 18 (E')--O -0.319945 1.188441 19 (E')--O -0.319945 1.188441 20 (E")--O -0.275902 1.475452 21 (E")--O -0.275902 1.475452 22 (E")--V 0.024220 1.052961 23 (E")--V 0.024220 1.052961 24 (A')--V 0.089532 1.039980 25 (E')--V 0.118244 1.085614 26 (E')--V 0.118244 1.085614 27 (A")--V 0.124973 1.392562 28 (A')--V 0.169039 1.091998 29 (E')--V 0.196430 1.111778 30 (E')--V 0.196430 1.111778 31 (A')--V 0.242528 0.752743 32 (E')--V 0.271828 1.069790 33 (E')--V 0.271828 1.069790 34 (A')--V 0.287051 1.027220 35 (E')--V 0.345614 1.607856 36 (E')--V 0.345614 1.607856 37 (A")--V 0.421091 1.588653 38 (E')--V 0.454977 1.253650 39 (E')--V 0.454977 1.253650 40 (E")--V 0.479129 1.517010 41 (E")--V 0.479129 1.517010 42 (A')--V 0.500846 1.391363 43 (E')--V 0.553036 2.133034 44 (E')--V 0.553036 2.133034 45 (A')--V 0.636766 3.007555 46 (A')--V 0.670100 2.913792 47 (E')--V 0.763919 2.073306 48 (E')--V 0.763919 2.073306 49 (E")--V 0.790193 2.857754 50 (E")--V 0.790193 2.857754 51 (E')--V 0.838026 2.552384 52 (E')--V 0.838026 2.552384 53 (A')--V 0.874267 1.928235 54 (A")--V 0.880278 2.876408 55 (A')--V 0.885028 2.845388 56 (E')--V 0.889114 2.602063 57 (E')--V 0.889114 2.602063 58 (A')--V 1.020901 2.261564 59 (E')--V 1.072193 2.407028 60 (E')--V 1.072193 2.407028 61 (A")--V 1.093473 2.039153 62 (A')--V 1.110857 2.632419 63 (A")--V 1.129029 2.032555 64 (E")--V 1.209578 2.101116 65 (E")--V 1.209578 2.101116 66 (E')--V 1.247116 2.313100 67 (E')--V 1.247116 2.313100 68 (E")--V 1.308545 2.291377 69 (E")--V 1.308545 2.291377 70 (A')--V 1.310373 2.176773 71 (E')--V 1.421690 2.745435 72 (E')--V 1.421690 2.745435 73 (A')--V 1.498524 2.514561 74 (A')--V 1.662681 3.325405 75 (E')--V 1.744712 3.159496 76 (E')--V 1.744712 3.159496 77 (E')--V 1.802647 3.023616 78 (E')--V 1.802647 3.023616 79 (E")--V 1.847952 2.817966 80 (E")--V 1.847952 2.817966 81 (A")--V 1.913978 2.886402 82 (E')--V 1.932780 3.310368 83 (E')--V 1.932780 3.310368 84 (A')--V 1.989123 3.270386 85 (E")--V 2.148711 3.311191 86 (E")--V 2.148711 3.311191 87 (A')--V 2.299219 3.603824 88 (A")--V 2.325157 3.124081 89 (E')--V 2.330699 3.547975 90 (E')--V 2.330699 3.547975 91 (E")--V 2.347313 3.141233 92 (E")--V 2.347313 3.141233 93 (A')--V 2.356570 3.796383 94 (E')--V 2.376927 3.711612 95 (E')--V 2.376927 3.711612 96 (A')--V 2.441123 3.419810 97 (A")--V 2.472438 3.627344 98 (E')--V 2.496163 3.783991 99 (E')--V 2.496163 3.783991 100 (E")--V 2.598356 3.553896 101 (E")--V 2.598356 3.553896 102 (E')--V 2.711190 4.140377 103 (E')--V 2.711190 4.140377 104 (A")--V 2.735255 3.729301 105 (E')--V 2.900523 4.501328 106 (E')--V 2.900523 4.501328 107 (A')--V 2.901303 4.661292 108 (A')--V 3.113272 4.563995 109 (E')--V 3.148205 4.609152 110 (E')--V 3.148205 4.609152 111 (A')--V 3.152368 5.005737 112 (E')--V 3.442175 5.692408 113 (E')--V 3.442175 5.692408 114 (A')--V 3.565741 6.696936 115 (E')--V 3.629128 7.638112 116 (E')--V 3.629128 7.638112 117 (A')--V 4.020308 7.867114 118 (E')--V 4.166192 9.795174 119 (E')--V 4.166192 9.795174 120 (A')--V 4.313068 8.870967 Total kinetic energy from orbitals= 2.403796202193D+02 Exact polarizability: 62.444 0.000 62.446 0.000 0.000 27.639 Approx polarizability: 84.827 0.000 84.827 0.000 0.000 40.289 ******************************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 freq Storage needed: 43764 in NPA, 58119 in NBO ( 917503184 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 2.96324 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 0.16529 7 H 2 S Ryd( 2S) 0.00101 0.62900 8 H 2 px Ryd( 2p) 0.00040 2.65617 9 H 2 py Ryd( 2p) 0.00049 2.94725 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 2.82230 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 0.62900 18 H 4 px Ryd( 2p) 0.00053 3.09279 19 H 4 py Ryd( 2p) 0.00035 2.51064 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 0.16529 27 H 6 S Ryd( 2S) 0.00101 0.62900 28 H 6 px Ryd( 2p) 0.00040 2.65617 29 H 6 py Ryd( 2p) 0.00049 2.94725 30 H 6 pz Ryd( 2p) 0.00039 2.26810 31 B 7 S Cor( 1S) 1.99917 -6.65184 32 B 7 S Val( 2S) 0.62940 0.07001 33 B 7 S Ryd( 3S) 0.00092 0.77019 34 B 7 S Ryd( 4S) 0.00018 3.14032 35 B 7 px Val( 2p) 0.54926 0.19360 36 B 7 px Ryd( 3p) 0.00446 0.49237 37 B 7 py Val( 2p) 0.68983 0.19762 38 B 7 py Ryd( 3p) 0.00365 0.57869 39 B 7 pz Val( 2p) 0.37016 0.01427 40 B 7 pz Ryd( 3p) 0.00048 0.44325 41 B 7 dxy Ryd( 3d) 0.00150 2.20026 42 B 7 dxz Ryd( 3d) 0.00102 1.56178 43 B 7 dyz Ryd( 3d) 0.00072 1.52590 44 B 7 dx2y2 Ryd( 3d) 0.00177 2.08652 45 B 7 dz2 Ryd( 3d) 0.00050 1.90434 46 B 8 S Cor( 1S) 1.99917 -6.65184 47 B 8 S Val( 2S) 0.62940 0.07001 48 B 8 S Ryd( 3S) 0.00092 0.77019 49 B 8 S Ryd( 4S) 0.00018 3.14032 50 B 8 px Val( 2p) 0.76011 0.19962 51 B 8 px Ryd( 3p) 0.00325 0.62184 52 B 8 py Val( 2p) 0.47898 0.19160 53 B 8 py Ryd( 3p) 0.00486 0.44922 54 B 8 pz Val( 2p) 0.37016 0.01427 55 B 8 pz Ryd( 3p) 0.00048 0.44325 56 B 8 dxy Ryd( 3d) 0.00190 2.02964 57 B 8 dxz Ryd( 3d) 0.00057 1.50796 58 B 8 dyz Ryd( 3d) 0.00118 1.57972 59 B 8 dx2y2 Ryd( 3d) 0.00136 2.25715 60 B 8 dz2 Ryd( 3d) 0.00050 1.90434 61 B 9 S Cor( 1S) 1.99917 -6.65184 62 B 9 S Val( 2S) 0.62940 0.07001 63 B 9 S Ryd( 3S) 0.00092 0.77019 64 B 9 S Ryd( 4S) 0.00018 3.14032 65 B 9 px Val( 2p) 0.54927 0.19360 66 B 9 px Ryd( 3p) 0.00446 0.49238 67 B 9 py Val( 2p) 0.68982 0.19762 68 B 9 py Ryd( 3p) 0.00365 0.57867 69 B 9 pz Val( 2p) 0.37016 0.01427 70 B 9 pz Ryd( 3p) 0.00048 0.44325 71 B 9 dxy Ryd( 3d) 0.00150 2.20028 72 B 9 dxz Ryd( 3d) 0.00102 1.56178 73 B 9 dyz Ryd( 3d) 0.00072 1.52590 74 B 9 dx2y2 Ryd( 3d) 0.00177 2.08651 75 B 9 dz2 Ryd( 3d) 0.00050 1.90434 76 N 10 S Cor( 1S) 1.99943 -14.13063 77 N 10 S Val( 2S) 1.38325 -0.58958 78 N 10 S Ryd( 3S) 0.00034 1.59058 79 N 10 S Ryd( 4S) 0.00002 3.78969 80 N 10 px Val( 2p) 1.48619 -0.22333 81 N 10 px Ryd( 3p) 0.00238 1.28106 82 N 10 py Val( 2p) 1.60172 -0.28165 83 N 10 py Ryd( 3p) 0.00094 1.15451 84 N 10 pz Val( 2p) 1.62704 -0.22312 85 N 10 pz Ryd( 3p) 0.00005 0.82007 86 N 10 dxy Ryd( 3d) 0.00014 2.54161 87 N 10 dxz Ryd( 3d) 0.00007 1.94398 88 N 10 dyz Ryd( 3d) 0.00004 1.98330 89 N 10 dx2y2 Ryd( 3d) 0.00039 2.73151 90 N 10 dz2 Ryd( 3d) 0.00040 2.36136 91 N 11 S Cor( 1S) 1.99943 -14.13063 92 N 11 S Val( 2S) 1.38325 -0.58958 93 N 11 S Ryd( 3S) 0.00034 1.59058 94 N 11 S Ryd( 4S) 0.00002 3.78969 95 N 11 px Val( 2p) 1.57284 -0.26707 96 N 11 px Ryd( 3p) 0.00130 1.18616 97 N 11 py Val( 2p) 1.51507 -0.23791 98 N 11 py Ryd( 3p) 0.00202 1.24942 99 N 11 pz Val( 2p) 1.62704 -0.22312 100 N 11 pz Ryd( 3p) 0.00005 0.82007 101 N 11 dxy Ryd( 3d) 0.00033 2.68403 102 N 11 dxz Ryd( 3d) 0.00005 1.97347 103 N 11 dyz Ryd( 3d) 0.00006 1.95381 104 N 11 dx2y2 Ryd( 3d) 0.00021 2.58908 105 N 11 dz2 Ryd( 3d) 0.00040 2.36136 106 N 12 S Cor( 1S) 1.99943 -14.13063 107 N 12 S Val( 2S) 1.38325 -0.58958 108 N 12 S Ryd( 3S) 0.00034 1.59058 109 N 12 S Ryd( 4S) 0.00002 3.78969 110 N 12 px Val( 2p) 1.57284 -0.26707 111 N 12 px Ryd( 3p) 0.00130 1.18614 112 N 12 py Val( 2p) 1.51507 -0.23791 113 N 12 py Ryd( 3p) 0.00202 1.24943 114 N 12 pz Val( 2p) 1.62704 -0.22312 115 N 12 pz Ryd( 3p) 0.00005 0.82007 116 N 12 dxy Ryd( 3d) 0.00033 2.68403 117 N 12 dxz Ryd( 3d) 0.00005 1.97347 118 N 12 dyz Ryd( 3d) 0.00006 1.95381 119 N 12 dx2y2 Ryd( 3d) 0.00021 2.58908 120 N 12 dz2 Ryd( 3d) 0.00040 2.36136 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 B 7 0.74697 1.99917 2.23865 0.01520 4.25303 B 8 0.74697 1.99917 2.23865 0.01520 4.25303 B 9 0.74697 1.99917 2.23865 0.01520 4.25303 N 10 -1.10241 1.99943 6.09820 0.00478 8.10241 N 11 -1.10241 1.99943 6.09820 0.00478 8.10241 N 12 -1.10241 1.99943 6.09820 0.00478 8.10241 ======================================================================= * Total * 0.00000 11.99579 29.93532 0.06888 42.00000 Natural Population -------------------------------------------------------- Core 11.99579 ( 99.9649% of 12) Valence 29.93532 ( 99.7844% of 30) Natural Minimal Basis 41.93112 ( 99.8360% of 42) Natural Rydberg Basis 0.06888 ( 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) B 7 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) B 8 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) B 9 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) N 10 [core]2S( 1.38)2p( 4.71) N 11 [core]2S( 1.38)2p( 4.71) N 12 [core]2S( 1.38)2p( 4.71) 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 40.69826 1.30174 6 12 0 3 3 3 0.03 2(2) 1.90 40.69826 1.30174 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 8 ( 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 8 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 12 ( 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 12 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 9 ( 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 9 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 4. (1.98495) BD ( 1) H 4 - N 10 ( 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 10 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) 0.0002 -0.4776 0.0114 -0.0006 0.8782 0.0131 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 7 ( 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 7 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 6. (1.98495) BD ( 1) H 6 - N 11 ( 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 11 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) B 7 - N 10 ( 23.53%) 0.4851* B 7 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 ( 76.47%) 0.8745* N 10 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 8. (1.98438) BD ( 1) B 7 - N 11 ( 23.53%) 0.4851* B 7 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 ( 76.47%) 0.8745* N 11 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 9. (1.82091) BD ( 2) B 7 - N 11 ( 11.79%) 0.3433* B 7 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 0.0606 0.0096 0.0000 0.0000 ( 88.21%) 0.9392* N 11 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 10. (1.98438) BD ( 1) B 8 - N 11 ( 23.53%) 0.4851* B 8 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 ( 76.47%) 0.8745* N 11 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 11. (1.98438) BD ( 1) B 8 - N 12 ( 23.53%) 0.4851* B 8 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 ( 76.47%) 0.8745* N 12 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 12. (1.82091) BD ( 2) B 8 - N 12 ( 11.79%) 0.3433* B 8 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 ( 88.21%) 0.9392* N 12 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 13. (1.98438) BD ( 1) B 9 - N 10 ( 23.53%) 0.4851* B 9 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 ( 76.47%) 0.8745* N 10 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 14. (1.82091) BD ( 2) B 9 - N 10 ( 11.79%) 0.3433* B 9 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 -0.0220 -0.0573 0.0000 0.0000 ( 88.21%) 0.9392* N 10 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 15. (1.98438) BD ( 1) B 9 - N 12 ( 23.53%) 0.4851* B 9 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 ( 76.47%) 0.8745* N 12 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 16. (1.99917) CR ( 1) B 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 -0.0001 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99917) CR ( 1) B 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99917) CR ( 1) B 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 -0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99943) CR ( 1) N 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99943) CR ( 1) N 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99943) CR ( 1) N 12 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00025) 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 0.0597 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 0.0001 0.8661 -0.5000 0.0000 29. (0.00001) RY*( 4) H 2 s( 1.52%)p64.87( 98.48%) 30. (0.00025) RY*( 1) H 3 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 -0.0174 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 -0.0001 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 0.0001 -0.0001 1.0000 0.0000 37. (0.00001) RY*( 4) H 4 s( 1.52%)p64.87( 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 0.0599 -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 -0.0001 0.8660 0.5000 0.0000 45. (0.00001) RY*( 4) H 6 s( 1.52%)p64.87( 98.48%) 46. (0.00332) RY*( 1) B 7 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0132 0.0300 0.0202 0.4470 0.0349 0.7744 0.0000 0.0000 0.3829 0.0000 0.0000 -0.2211 -0.0480 47. (0.00272) RY*( 2) B 7 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 -0.0709 0.8631 0.0409 -0.4982 0.0000 0.0000 0.0068 0.0000 0.0000 0.0116 0.0000 48. (0.00202) RY*( 3) B 7 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0476 0.0155 0.0000 0.8695 -0.4913 0.0000 0.0000 49. (0.00072) RY*( 4) B 7 s( 86.72%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0144 0.9311 0.0054 0.0149 -0.0857 0.0257 -0.1483 0.0000 0.0000 0.2761 0.0000 0.0000 -0.1595 0.0306 50. (0.00042) RY*( 5) B 7 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0001 0.0002 -0.0499 -0.0157 0.0288 0.0092 0.0000 0.0000 0.4990 0.0000 0.0000 0.8645 0.0001 51. (0.00021) RY*( 6) B 7 s( 86.71%)p 0.02( 1.84%)d 0.13( 11.45%) 0.0000 -0.0031 0.1351 0.9213 -0.0039 0.0677 -0.0067 0.1172 0.0000 0.0000 -0.2929 0.0000 0.0000 0.1688 0.0136 52. (0.00012) RY*( 7) B 7 s( 0.00%)p 1.00( 63.28%)d 0.58( 36.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.7955 0.0000 0.2874 0.5334 0.0000 0.0000 53. (0.00000) RY*( 8) B 7 s( 0.00%)p 1.00( 36.84%)d 1.71( 63.16%) 54. (0.00000) RY*( 9) B 7 s( 26.30%)p 0.57( 14.99%)d 2.23( 58.71%) 55. (0.00001) RY*(10) B 7 s( 0.19%)p 1.20( 0.22%)d99.99( 99.59%) 56. (0.00332) RY*( 1) B 8 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0132 0.0300 -0.0403 -0.8941 0.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.4422 -0.0480 57. (0.00272) RY*( 2) B 8 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 58. (0.00202) RY*( 3) B 8 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 0.0155 0.0000 -0.0092 0.9987 0.0000 0.0000 59. (0.00072) RY*( 4) B 8 s( 86.72%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0144 0.9311 0.0054 -0.0297 0.1713 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.3189 0.0306 60. (0.00042) RY*( 5) B 8 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0001 0.0002 0.0000 -0.0001 -0.0577 -0.0182 0.0000 0.0000 -0.9982 0.0000 0.0000 -0.0001 0.0001 61. (0.00021) RY*( 6) B 8 s( 86.71%)p 0.02( 1.84%)d 0.13( 11.45%) 0.0000 -0.0031 0.1351 0.9213 0.0077 -0.1354 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 -0.3381 0.0136 62. (0.00012) RY*( 7) B 8 s( 0.00%)p 1.00( 63.28%)d 0.58( 36.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.7955 0.0000 -0.6057 -0.0178 0.0000 0.0000 63. (0.00000) RY*( 8) B 8 s( 26.31%)p 0.57( 14.96%)d 2.23( 58.74%) 64. (0.00000) RY*( 9) B 8 s( 0.00%)p 1.00( 36.84%)d 1.71( 63.16%) 65. (0.00001) RY*(10) B 8 s( 0.18%)p 1.47( 0.26%)d99.99( 99.56%) 66. (0.00332) RY*( 1) B 9 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0132 0.0300 0.0201 0.4471 -0.0349 -0.7743 0.0000 0.0000 -0.3829 0.0000 0.0000 -0.2210 -0.0480 67. (0.00272) RY*( 2) B 9 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 -0.0709 0.8630 -0.0409 0.4983 0.0000 0.0000 -0.0067 0.0000 0.0000 0.0117 0.0000 68. (0.00202) RY*( 3) B 9 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0476 -0.0155 0.0000 0.8603 0.5074 0.0000 0.0000 69. (0.00072) RY*( 4) B 9 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 -0.1594 0.0306 70. (0.00042) RY*( 5) B 9 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0001 0.0002 0.0499 0.0158 0.0288 0.0090 0.0000 0.0000 0.4992 0.0000 0.0000 -0.8644 0.0001 71. (0.00021) RY*( 6) B 9 s( 86.71%)p 0.02( 1.84%)d 0.13( 11.45%) 0.0000 -0.0031 0.1351 0.9213 -0.0039 0.0677 0.0067 -0.1172 0.0000 0.0000 0.2927 0.0000 0.0000 0.1693 0.0136 72. (0.00012) RY*( 7) B 9 s( 0.00%)p 1.00( 63.28%)d 0.58( 36.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.7955 0.0000 0.3183 -0.5156 0.0000 0.0000 73. (0.00000) RY*( 8) B 9 s( 0.00%)p 1.00( 36.84%)d 1.71( 63.16%) 74. (0.00000) RY*( 9) B 9 s( 26.30%)p 0.57( 14.99%)d 2.23( 58.71%) 75. (0.00001) RY*(10) B 9 s( 0.19%)p 1.20( 0.22%)d99.99( 99.59%) 76. (0.00156) RY*( 1) N 10 s( 0.72%)p99.99( 92.49%)d 9.48( 6.80%) 0.0000 -0.0249 0.0788 -0.0183 -0.0039 -0.9617 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2607 -0.0002 77. (0.00095) RY*( 2) N 10 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0009 0.9952 0.0000 0.0000 -0.0978 0.0000 0.0000 0.0000 0.0000 78. (0.00010) RY*( 3) N 10 s( 81.15%)p 0.00( 0.12%)d 0.23( 18.74%) 0.0000 -0.0044 0.8798 0.1932 -0.0051 -0.0342 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.3793 -0.2086 79. (0.00009) RY*( 4) N 10 s( 0.00%)p 1.00( 58.03%)d 0.72( 41.97%) 80. (0.00004) RY*( 5) N 10 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 81. (0.00003) RY*( 6) N 10 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 82. (0.00002) RY*( 7) N 10 s( 99.66%)p 0.00( 0.11%)d 0.00( 0.23%) 83. (0.00000) RY*( 8) N 10 s( 0.00%)p 1.00( 41.97%)d 1.38( 58.03%) 84. (0.00001) RY*( 9) N 10 s( 13.24%)p 0.54( 7.21%)d 6.01( 79.55%) 85. (0.00001) RY*(10) N 10 s( 5.32%)p 0.01( 0.04%)d17.79( 94.64%) 86. (0.00156) RY*( 1) N 11 s( 0.72%)p99.99( 92.49%)d 9.48( 6.80%) 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 87. (0.00095) RY*( 2) N 11 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 0.4976 0.0000 0.0000 -0.0489 0.0000 0.0000 0.0847 0.0000 88. (0.00010) RY*( 3) N 11 s( 81.15%)p 0.00( 0.12%)d 0.23( 18.74%) 0.0000 -0.0044 0.8798 0.1932 0.0025 0.0171 -0.0044 -0.0296 0.0000 0.0000 -0.3284 0.0000 0.0000 -0.1898 -0.2086 89. (0.00009) RY*( 4) N 11 s( 0.00%)p 1.00( 58.03%)d 0.72( 41.97%) 90. (0.00004) RY*( 5) N 11 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 91. (0.00003) RY*( 6) N 11 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 92. (0.00002) RY*( 7) N 11 s( 99.67%)p 0.00( 0.11%)d 0.00( 0.22%) 93. (0.00000) RY*( 8) N 11 s( 0.00%)p 1.00( 41.97%)d 1.38( 58.03%) 94. (0.00001) RY*( 9) N 11 s( 13.27%)p 0.54( 7.22%)d 5.99( 79.50%) 95. (0.00001) RY*(10) N 11 s( 5.27%)p 0.01( 0.03%)d17.98( 94.70%) 96. (0.00156) RY*( 1) N 12 s( 0.72%)p99.99( 92.49%)d 9.48( 6.80%) 0.0000 -0.0249 0.0788 -0.0183 0.0020 0.4808 0.0034 0.8329 0.0000 0.0000 -0.2258 0.0000 0.0000 0.1303 -0.0002 97. (0.00095) RY*( 2) N 12 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 -0.4976 0.0000 0.0000 0.0489 0.0000 0.0000 0.0847 0.0000 98. (0.00010) RY*( 3) N 12 s( 81.15%)p 0.00( 0.12%)d 0.23( 18.74%) 0.0000 -0.0044 0.8798 0.1932 0.0025 0.0171 0.0044 0.0296 0.0000 0.0000 0.3285 0.0000 0.0000 -0.1895 -0.2086 99. (0.00009) RY*( 4) N 12 s( 0.00%)p 1.00( 58.03%)d 0.72( 41.97%) 100. (0.00004) RY*( 5) N 12 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 101. (0.00003) RY*( 6) N 12 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 102. (0.00002) RY*( 7) N 12 s( 99.67%)p 0.00( 0.11%)d 0.00( 0.22%) 103. (0.00000) RY*( 8) N 12 s( 0.00%)p 1.00( 41.97%)d 1.38( 58.03%) 104. (0.00001) RY*( 9) N 12 s( 13.27%)p 0.54( 7.22%)d 5.99( 79.50%) 105. (0.00001) RY*(10) N 12 s( 5.27%)p 0.01( 0.03%)d17.98( 94.70%) 106. (0.00614) BD*( 1) H 1 - B 8 ( 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 8 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 12 ( 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 12 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 9 ( 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 9 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 109. (0.01234) BD*( 1) H 4 - N 10 ( 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 10 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) 0.0002 -0.4776 0.0114 -0.0006 0.8782 0.0131 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 7 ( 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 7 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 111. (0.01234) BD*( 1) H 6 - N 11 ( 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 11 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) B 7 - N 10 ( 76.47%) 0.8745* B 7 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 ( 23.53%) -0.4851* N 10 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 113. (0.01539) BD*( 1) B 7 - N 11 ( 76.47%) 0.8745* B 7 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 ( 23.53%) -0.4851* N 11 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 114. (0.17641) BD*( 2) B 7 - N 11 ( 88.21%) 0.9392* B 7 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 0.0606 0.0096 0.0000 0.0000 ( 11.79%) -0.3433* N 11 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 115. (0.01539) BD*( 1) B 8 - N 11 ( 76.47%) 0.8745* B 8 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 ( 23.53%) -0.4851* N 11 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 116. (0.01539) BD*( 1) B 8 - N 12 ( 76.47%) 0.8745* B 8 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 ( 23.53%) -0.4851* N 12 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 117. (0.17641) BD*( 2) B 8 - N 12 ( 88.21%) 0.9392* B 8 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 ( 11.79%) -0.3433* N 12 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 118. (0.01539) BD*( 1) B 9 - N 10 ( 76.47%) 0.8745* B 9 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 ( 23.53%) -0.4851* N 10 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 119. (0.17641) BD*( 2) B 9 - N 10 ( 88.21%) 0.9392* B 9 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 -0.0220 -0.0573 0.0000 0.0000 ( 11.79%) -0.3433* N 10 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 120. (0.01539) BD*( 1) B 9 - N 12 ( 76.47%) 0.8745* B 9 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 ( 23.53%) -0.4851* N 12 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 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) B 7 - N 10 90.0 118.6 90.0 120.9 2.3 90.0 294.5 4.1 8. BD ( 1) B 7 - N 11 90.0 1.4 90.0 359.1 2.3 90.0 185.5 4.1 9. BD ( 2) B 7 - N 11 90.0 1.4 0.0 0.0 90.0 0.0 0.0 90.0 10. BD ( 1) B 8 - N 11 90.0 238.6 90.0 240.9 2.3 90.0 54.5 4.1 11. BD ( 1) B 8 - N 12 90.0 121.4 90.0 119.1 2.3 90.0 305.5 4.1 12. BD ( 2) B 8 - N 12 90.0 121.4 0.0 0.0 90.0 0.0 0.0 90.0 13. BD ( 1) B 9 - N 10 90.0 241.4 90.0 239.1 2.3 90.0 65.5 4.1 14. BD ( 2) B 9 - N 10 90.0 241.4 0.0 0.0 90.0 0.0 0.0 90.0 15. BD ( 1) B 9 - N 12 90.0 358.6 90.0 0.9 2.3 90.0 174.5 4.1 114. BD*( 2) B 7 - N 11 90.0 1.4 0.0 0.0 90.0 0.0 0.0 90.0 117. BD*( 2) B 8 - N 12 90.0 121.4 0.0 0.0 90.0 0.0 0.0 90.0 119. BD*( 2) B 9 - N 10 90.0 241.4 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 8 / 86. RY*( 1) N 11 0.70 1.88 0.032 1. BD ( 1) H 1 - B 8 / 96. RY*( 1) N 12 0.70 1.88 0.032 1. BD ( 1) H 1 - B 8 /113. BD*( 1) B 7 - N 11 3.38 0.91 0.050 1. BD ( 1) H 1 - B 8 /120. BD*( 1) B 9 - N 12 3.38 0.91 0.050 2. BD ( 1) H 2 - N 12 / 56. RY*( 1) B 8 0.90 1.53 0.033 2. BD ( 1) H 2 - N 12 / 66. RY*( 1) B 9 0.90 1.53 0.033 2. BD ( 1) H 2 - N 12 /115. BD*( 1) B 8 - N 11 1.83 1.12 0.040 2. BD ( 1) H 2 - N 12 /116. BD*( 1) B 8 - N 12 1.12 1.12 0.032 2. BD ( 1) H 2 - N 12 /118. BD*( 1) B 9 - N 10 1.83 1.12 0.040 2. BD ( 1) H 2 - N 12 /120. BD*( 1) B 9 - N 12 1.12 1.12 0.032 3. BD ( 1) H 3 - B 9 / 76. RY*( 1) N 10 0.70 1.88 0.032 3. BD ( 1) H 3 - B 9 / 96. RY*( 1) N 12 0.70 1.88 0.032 3. BD ( 1) H 3 - B 9 /112. BD*( 1) B 7 - N 10 3.38 0.91 0.050 3. BD ( 1) H 3 - B 9 /116. BD*( 1) B 8 - N 12 3.38 0.91 0.050 4. BD ( 1) H 4 - N 10 / 46. RY*( 1) B 7 0.90 1.53 0.033 4. BD ( 1) H 4 - N 10 / 66. RY*( 1) B 9 0.90 1.53 0.033 4. BD ( 1) H 4 - N 10 /112. BD*( 1) B 7 - N 10 1.12 1.12 0.032 4. BD ( 1) H 4 - N 10 /113. BD*( 1) B 7 - N 11 1.83 1.12 0.040 4. BD ( 1) H 4 - N 10 /118. BD*( 1) B 9 - N 10 1.12 1.12 0.032 4. BD ( 1) H 4 - N 10 /120. BD*( 1) B 9 - N 12 1.83 1.12 0.040 5. BD ( 1) H 5 - B 7 / 76. RY*( 1) N 10 0.70 1.88 0.032 5. BD ( 1) H 5 - B 7 / 86. RY*( 1) N 11 0.70 1.88 0.032 5. BD ( 1) H 5 - B 7 /115. BD*( 1) B 8 - N 11 3.38 0.91 0.050 5. BD ( 1) H 5 - B 7 /118. BD*( 1) B 9 - N 10 3.38 0.91 0.050 6. BD ( 1) H 6 - N 11 / 46. RY*( 1) B 7 0.90 1.53 0.033 6. BD ( 1) H 6 - N 11 / 56. RY*( 1) B 8 0.90 1.53 0.033 6. BD ( 1) H 6 - N 11 /112. BD*( 1) B 7 - N 10 1.83 1.12 0.040 6. BD ( 1) H 6 - N 11 /113. BD*( 1) B 7 - N 11 1.12 1.12 0.032 6. BD ( 1) H 6 - N 11 /115. BD*( 1) B 8 - N 11 1.12 1.12 0.032 6. BD ( 1) H 6 - N 11 /116. BD*( 1) B 8 - N 12 1.83 1.12 0.040 7. BD ( 1) B 7 - N 10 / 67. RY*( 2) B 9 1.29 1.11 0.034 7. BD ( 1) B 7 - N 10 /108. BD*( 1) H 3 - B 9 1.52 1.20 0.038 7. BD ( 1) B 7 - N 10 /109. BD*( 1) H 4 - N 10 1.65 1.18 0.039 7. BD ( 1) B 7 - N 10 /111. BD*( 1) H 6 - N 11 1.89 1.18 0.042 7. BD ( 1) B 7 - N 10 /118. BD*( 1) B 9 - N 10 5.00 1.19 0.069 7. BD ( 1) B 7 - N 10 /120. BD*( 1) B 9 - N 12 0.63 1.19 0.025 8. BD ( 1) B 7 - N 11 / 57. RY*( 2) B 8 1.29 1.11 0.034 8. BD ( 1) B 7 - N 11 /106. BD*( 1) H 1 - B 8 1.52 1.20 0.038 8. BD ( 1) B 7 - N 11 /109. BD*( 1) H 4 - N 10 1.89 1.18 0.042 8. BD ( 1) B 7 - N 11 /111. BD*( 1) H 6 - N 11 1.65 1.18 0.039 8. BD ( 1) B 7 - N 11 /115. BD*( 1) B 8 - N 11 5.00 1.19 0.069 8. BD ( 1) B 7 - N 11 /116. BD*( 1) B 8 - N 12 0.63 1.19 0.025 9. BD ( 2) B 7 - N 11 / 43. RY*( 2) H 6 0.74 2.54 0.040 9. BD ( 2) B 7 - N 11 / 58. RY*( 3) B 8 0.95 1.85 0.039 9. BD ( 2) B 7 - N 11 / 62. RY*( 7) B 8 1.17 1.08 0.033 9. BD ( 2) B 7 - N 11 /114. BD*( 2) B 7 - N 11 0.72 0.33 0.014 9. BD ( 2) B 7 - N 11 /117. BD*( 2) B 8 - N 12 37.56 0.33 0.100 10. BD ( 1) B 8 - N 11 / 47. RY*( 2) B 7 1.29 1.11 0.034 10. BD ( 1) B 8 - N 11 /107. BD*( 1) H 2 - N 12 1.89 1.18 0.042 10. BD ( 1) B 8 - N 11 /110. BD*( 1) H 5 - B 7 1.52 1.20 0.038 10. BD ( 1) B 8 - N 11 /111. BD*( 1) H 6 - N 11 1.65 1.18 0.039 10. BD ( 1) B 8 - N 11 /112. BD*( 1) B 7 - N 10 0.63 1.19 0.025 10. BD ( 1) B 8 - N 11 /113. BD*( 1) B 7 - N 11 5.00 1.19 0.069 11. BD ( 1) B 8 - N 12 / 67. RY*( 2) B 9 1.29 1.11 0.034 11. BD ( 1) B 8 - N 12 /107. BD*( 1) H 2 - N 12 1.65 1.18 0.039 11. BD ( 1) B 8 - N 12 /108. BD*( 1) H 3 - B 9 1.52 1.20 0.038 11. BD ( 1) B 8 - N 12 /111. BD*( 1) H 6 - N 11 1.89 1.18 0.042 11. BD ( 1) B 8 - N 12 /118. BD*( 1) B 9 - N 10 0.63 1.19 0.025 11. BD ( 1) B 8 - N 12 /120. BD*( 1) B 9 - N 12 5.00 1.19 0.069 12. BD ( 2) B 8 - N 12 / 27. RY*( 2) H 2 0.74 2.54 0.040 12. BD ( 2) B 8 - N 12 / 68. RY*( 3) B 9 0.95 1.85 0.039 12. BD ( 2) B 8 - N 12 / 72. RY*( 7) B 9 1.17 1.08 0.033 12. BD ( 2) B 8 - N 12 /117. BD*( 2) B 8 - N 12 0.72 0.33 0.014 12. BD ( 2) B 8 - N 12 /119. BD*( 2) B 9 - N 10 37.56 0.33 0.100 13. BD ( 1) B 9 - N 10 / 47. RY*( 2) B 7 1.29 1.11 0.034 13. BD ( 1) B 9 - N 10 /107. BD*( 1) H 2 - N 12 1.89 1.18 0.042 13. BD ( 1) B 9 - N 10 /109. BD*( 1) H 4 - N 10 1.65 1.18 0.039 13. BD ( 1) B 9 - N 10 /110. BD*( 1) H 5 - B 7 1.52 1.20 0.038 13. BD ( 1) B 9 - N 10 /112. BD*( 1) B 7 - N 10 5.00 1.19 0.069 13. BD ( 1) B 9 - N 10 /113. BD*( 1) B 7 - N 11 0.63 1.19 0.025 14. BD ( 2) B 9 - N 10 / 35. RY*( 2) H 4 0.74 2.54 0.040 14. BD ( 2) B 9 - N 10 / 48. RY*( 3) B 7 0.95 1.85 0.039 14. BD ( 2) B 9 - N 10 / 52. RY*( 7) B 7 1.17 1.08 0.033 14. BD ( 2) B 9 - N 10 /114. BD*( 2) B 7 - N 11 37.56 0.33 0.100 14. BD ( 2) B 9 - N 10 /119. BD*( 2) B 9 - N 10 0.72 0.33 0.014 15. BD ( 1) B 9 - N 12 / 57. RY*( 2) B 8 1.29 1.11 0.034 15. BD ( 1) B 9 - N 12 /106. BD*( 1) H 1 - B 8 1.52 1.20 0.038 15. BD ( 1) B 9 - N 12 /107. BD*( 1) H 2 - N 12 1.65 1.18 0.039 15. BD ( 1) B 9 - N 12 /109. BD*( 1) H 4 - N 10 1.89 1.18 0.042 15. BD ( 1) B 9 - N 12 /115. BD*( 1) B 8 - N 11 0.63 1.19 0.025 15. BD ( 1) B 9 - N 12 /116. BD*( 1) B 8 - N 12 5.00 1.19 0.069 16. CR ( 1) B 7 /109. BD*( 1) H 4 - N 10 0.94 7.14 0.074 16. CR ( 1) B 7 /111. BD*( 1) H 6 - N 11 0.94 7.14 0.074 16. CR ( 1) B 7 /115. BD*( 1) B 8 - N 11 2.03 7.16 0.108 16. CR ( 1) B 7 /118. BD*( 1) B 9 - N 10 2.03 7.16 0.108 17. CR ( 1) B 8 /107. BD*( 1) H 2 - N 12 0.94 7.14 0.074 17. CR ( 1) B 8 /111. BD*( 1) H 6 - N 11 0.94 7.14 0.074 17. CR ( 1) B 8 /113. BD*( 1) B 7 - N 11 2.03 7.16 0.108 17. CR ( 1) B 8 /120. BD*( 1) B 9 - N 12 2.03 7.16 0.108 18. CR ( 1) B 9 /107. BD*( 1) H 2 - N 12 0.94 7.14 0.074 18. CR ( 1) B 9 /109. BD*( 1) H 4 - N 10 0.94 7.14 0.074 18. CR ( 1) B 9 /112. BD*( 1) B 7 - N 10 2.03 7.16 0.108 18. CR ( 1) B 9 /116. BD*( 1) B 8 - N 12 2.03 7.16 0.108 19. CR ( 1) N 10 / 47. RY*( 2) B 7 1.82 14.56 0.145 19. CR ( 1) N 10 / 67. RY*( 2) B 9 1.82 14.56 0.145 19. CR ( 1) N 10 /112. BD*( 1) B 7 - N 10 0.75 14.64 0.094 19. CR ( 1) N 10 /118. BD*( 1) B 9 - N 10 0.75 14.64 0.094 20. CR ( 1) N 11 / 47. RY*( 2) B 7 1.82 14.56 0.145 20. CR ( 1) N 11 / 57. RY*( 2) B 8 1.82 14.56 0.145 20. CR ( 1) N 11 /113. BD*( 1) B 7 - N 11 0.75 14.64 0.094 20. CR ( 1) N 11 /115. BD*( 1) B 8 - N 11 0.75 14.64 0.094 21. CR ( 1) N 12 / 57. RY*( 2) B 8 1.82 14.56 0.145 21. CR ( 1) N 12 / 67. RY*( 2) B 9 1.82 14.56 0.145 21. CR ( 1) N 12 /116. BD*( 1) B 8 - N 12 0.75 14.64 0.094 21. CR ( 1) N 12 /120. BD*( 1) B 9 - N 12 0.75 14.64 0.094 114. BD*( 2) B 7 - N 11 / 48. RY*( 3) B 7 0.52 1.51 0.084 114. BD*( 2) B 7 - N 11 / 52. RY*( 7) B 7 1.60 0.75 0.104 117. BD*( 2) B 8 - N 12 / 58. RY*( 3) B 8 0.52 1.51 0.084 117. BD*( 2) B 8 - N 12 / 62. RY*( 7) B 8 1.60 0.75 0.104 119. BD*( 2) B 9 - N 10 / 68. RY*( 3) B 9 0.52 1.51 0.084 119. BD*( 2) B 9 - N 10 / 72. RY*( 7) B 9 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 8 1.98670 -0.40393 113(v),120(v),96(v),86(v) 2. BD ( 1) H 2 - N 12 1.98495 -0.61481 118(v),115(v),116(g),120(g) 66(v),56(v) 3. BD ( 1) H 3 - B 9 1.98670 -0.40393 116(v),112(v),76(v),96(v) 4. BD ( 1) H 4 - N 10 1.98495 -0.61481 113(v),120(v),112(g),118(g) 46(v),66(v) 5. BD ( 1) H 5 - B 7 1.98670 -0.40393 118(v),115(v),86(v),76(v) 6. BD ( 1) H 6 - N 11 1.98495 -0.61481 116(v),112(v),113(g),115(g) 56(v),46(v) 7. BD ( 1) B 7 - N 10 1.98438 -0.68871 118(g),111(v),109(g),108(v) 67(v),120(v) 8. BD ( 1) B 7 - N 11 1.98438 -0.68870 115(g),109(v),111(g),106(v) 57(v),116(v) 9. BD ( 2) B 7 - N 11 1.82091 -0.27139 117(v),62(v),58(v),43(v) 114(g) 10. BD ( 1) B 8 - N 11 1.98438 -0.68871 113(g),107(v),111(g),110(v) 47(v),112(v) 11. BD ( 1) B 8 - N 12 1.98438 -0.68870 120(g),111(v),107(g),108(v) 67(v),118(v) 12. BD ( 2) B 8 - N 12 1.82091 -0.27139 119(v),72(v),68(v),27(v) 117(g) 13. BD ( 1) B 9 - N 10 1.98438 -0.68870 112(g),107(v),109(g),110(v) 47(v),113(v) 14. BD ( 2) B 9 - N 10 1.82091 -0.27139 114(v),52(v),48(v),35(v) 119(g) 15. BD ( 1) B 9 - N 12 1.98438 -0.68871 116(g),109(v),107(g),106(v) 57(v),115(v) 16. CR ( 1) B 7 1.99917 -6.65246 118(v),115(v),109(v),111(v) 17. CR ( 1) B 8 1.99917 -6.65246 113(v),120(v),107(v),111(v) 18. CR ( 1) B 9 1.99917 -6.65246 116(v),112(v),107(v),109(v) 19. CR ( 1) N 10 1.99943 -14.13097 47(v),67(v),112(g),118(g) 20. CR ( 1) N 11 1.99943 -14.13097 57(v),47(v),113(g),115(g) 21. CR ( 1) N 12 1.99943 -14.13097 67(v),57(v),116(g),120(g) 22. RY*( 1) H 1 0.00025 0.73513 23. RY*( 2) H 1 0.00001 2.96290 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 0.69916 27. RY*( 2) H 2 0.00039 2.26810 28. RY*( 3) H 2 0.00035 2.51064 29. RY*( 4) H 2 0.00001 3.01237 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 0.69916 35. RY*( 2) H 4 0.00039 2.26810 36. RY*( 3) H 4 0.00035 2.51064 37. RY*( 4) H 4 0.00001 3.01237 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 0.69916 43. RY*( 2) H 6 0.00039 2.26810 44. RY*( 3) H 6 0.00035 2.51064 45. RY*( 4) H 6 0.00001 3.01237 46. RY*( 1) B 7 0.00332 0.91847 47. RY*( 2) B 7 0.00272 0.42622 48. RY*( 3) B 7 0.00202 1.57574 49. RY*( 4) B 7 0.00072 0.92295 50. RY*( 5) B 7 0.00042 2.00895 51. RY*( 6) B 7 0.00021 2.78009 52. RY*( 7) B 7 0.00012 0.81014 53. RY*( 8) B 7 0.00000 1.14448 54. RY*( 9) B 7 0.00000 2.16664 55. RY*( 10) B 7 0.00001 1.89138 56. RY*( 1) B 8 0.00332 0.91847 57. RY*( 2) B 8 0.00272 0.42622 58. RY*( 3) B 8 0.00202 1.57574 59. RY*( 4) B 8 0.00072 0.92295 60. RY*( 5) B 8 0.00042 2.00895 61. RY*( 6) B 8 0.00021 2.78009 62. RY*( 7) B 8 0.00012 0.81014 63. RY*( 8) B 8 0.00000 2.16902 64. RY*( 9) B 8 0.00000 1.14448 65. RY*( 10) B 8 0.00001 1.88900 66. RY*( 1) B 9 0.00332 0.91847 67. RY*( 2) B 9 0.00272 0.42622 68. RY*( 3) B 9 0.00202 1.57574 69. RY*( 4) B 9 0.00072 0.92295 70. RY*( 5) B 9 0.00042 2.00895 71. RY*( 6) B 9 0.00021 2.78009 72. RY*( 7) B 9 0.00012 0.81014 73. RY*( 8) B 9 0.00000 1.14448 74. RY*( 9) B 9 0.00000 2.16664 75. RY*( 10) B 9 0.00001 1.89138 76. RY*( 1) N 10 0.00156 1.47229 77. RY*( 2) N 10 0.00095 1.19037 78. RY*( 3) N 10 0.00010 2.12746 79. RY*( 4) N 10 0.00009 1.25354 80. RY*( 5) N 10 0.00004 1.98326 81. RY*( 6) N 10 0.00003 2.50497 82. RY*( 7) N 10 0.00002 3.43740 83. RY*( 8) N 10 0.00000 1.51044 84. RY*( 9) N 10 0.00001 2.49544 85. RY*( 10) N 10 0.00001 2.22086 86. RY*( 1) N 11 0.00156 1.47229 87. RY*( 2) N 11 0.00095 1.19037 88. RY*( 3) N 11 0.00010 2.12746 89. RY*( 4) N 11 0.00009 1.25354 90. RY*( 5) N 11 0.00004 1.98326 91. RY*( 6) N 11 0.00003 2.50497 92. RY*( 7) N 11 0.00002 3.44089 93. RY*( 8) N 11 0.00000 1.51044 94. RY*( 9) N 11 0.00001 2.49079 95. RY*( 10) N 11 0.00001 2.22202 96. RY*( 1) N 12 0.00156 1.47229 97. RY*( 2) N 12 0.00095 1.19037 98. RY*( 3) N 12 0.00010 2.12746 99. RY*( 4) N 12 0.00009 1.25354 100. RY*( 5) N 12 0.00004 1.98326 101. RY*( 6) N 12 0.00003 2.50497 102. RY*( 7) N 12 0.00002 3.44089 103. RY*( 8) N 12 0.00000 1.51044 104. RY*( 9) N 12 0.00001 2.49078 105. RY*( 10) N 12 0.00001 2.22202 106. BD*( 1) H 1 - B 8 0.00614 0.50974 107. BD*( 1) H 2 - N 12 0.01234 0.49140 108. BD*( 1) H 3 - B 9 0.00614 0.50974 109. BD*( 1) H 4 - N 10 0.01234 0.49140 110. BD*( 1) H 5 - B 7 0.00614 0.50974 111. BD*( 1) H 6 - N 11 0.01234 0.49140 112. BD*( 1) B 7 - N 10 0.01539 0.50521 113. BD*( 1) B 7 - N 11 0.01539 0.50520 114. BD*( 2) B 7 - N 11 0.17641 0.06321 119(v),117(v),52(g),48(g) 115. BD*( 1) B 8 - N 11 0.01539 0.50521 116. BD*( 1) B 8 - N 12 0.01539 0.50520 117. BD*( 2) B 8 - N 12 0.17641 0.06321 119(v),114(v),62(g),58(g) 118. BD*( 1) B 9 - N 10 0.01539 0.50520 119. BD*( 2) B 9 - N 10 0.17641 0.06321 117(v),114(v),72(g),68(g) 120. BD*( 1) B 9 - N 12 0.01539 0.50521 ------------------------------- 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 --- -6.7766 -6.7766 -6.7465 -0.0210 -0.0104 -0.0104 Low frequencies --- 289.2507 289.2507 403.7827 Diagonal vibrational polarizability: 7.3612989 7.3619459 14.1813600 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 -- 289.2446 289.2446 403.7827 Red. masses -- 2.9257 2.9257 1.9248 Frc consts -- 0.1442 0.1442 0.1849 IR Inten -- 0.0000 0.0000 23.7929 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.20 0.00 0.00 0.67 0.00 0.00 0.53 2 1 0.00 0.00 -0.18 0.00 0.00 -0.20 0.00 0.00 0.16 3 1 0.00 0.00 0.68 0.00 0.00 -0.16 0.00 0.00 0.53 4 1 0.00 0.00 -0.08 0.00 0.00 0.26 0.00 0.00 0.16 5 1 0.00 0.00 -0.47 0.00 0.00 -0.51 0.00 0.00 0.53 6 1 0.00 0.00 0.26 0.00 0.00 -0.06 0.00 0.00 0.16 7 5 0.00 0.00 -0.15 0.00 0.00 -0.17 0.00 0.00 0.10 8 5 0.00 0.00 -0.07 0.00 0.00 0.22 0.00 0.00 0.10 9 5 0.00 0.00 0.22 0.00 0.00 -0.05 0.00 0.00 0.10 10 7 0.00 0.00 -0.07 0.00 0.00 0.23 0.00 0.00 -0.13 11 7 0.00 0.00 0.24 0.00 0.00 -0.05 0.00 0.00 -0.13 12 7 0.00 0.00 -0.17 0.00 0.00 -0.18 0.00 0.00 -0.13 4 5 6 E' E' E" Frequencies -- 524.8543 524.8543 708.7965 Red. masses -- 6.4522 6.4522 1.1572 Frc consts -- 1.0472 1.0472 0.3425 IR Inten -- 0.6386 0.6388 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.30 0.13 0.00 0.19 0.21 0.00 0.00 0.00 -0.13 2 1 0.15 -0.10 0.00 -0.19 -0.31 0.00 0.00 0.00 -0.36 3 1 -0.26 0.21 0.00 0.11 0.26 0.00 0.00 0.00 0.07 4 1 0.31 -0.10 0.00 -0.19 -0.15 0.00 0.00 0.00 0.80 5 1 -0.21 0.14 0.00 0.19 0.30 0.00 0.00 0.00 0.06 6 1 0.23 -0.23 0.00 -0.05 -0.22 0.00 0.00 0.00 -0.43 7 5 0.12 -0.05 0.00 0.18 0.31 0.00 0.00 0.00 -0.02 8 5 -0.30 -0.07 0.00 0.19 -0.11 0.00 0.00 0.00 0.05 9 5 -0.11 0.31 0.00 -0.18 0.09 0.00 0.00 0.00 -0.03 10 7 0.31 0.10 0.00 -0.19 0.15 0.00 0.00 0.00 -0.07 11 7 0.09 -0.32 0.00 0.22 -0.07 0.00 0.00 0.00 0.04 12 7 -0.16 0.08 0.00 -0.18 -0.32 0.00 0.00 0.00 0.03 7 8 9 E" A" A' Frequencies -- 708.7965 731.1520 864.4025 Red. masses -- 1.1572 1.2619 7.4066 Frc consts -- 0.3425 0.3975 3.2606 IR Inten -- 0.0000 60.1653 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.01 0.00 0.00 0.08 -0.02 0.00 0.00 2 1 0.00 0.00 0.71 0.00 0.00 0.56 -0.21 -0.36 0.00 3 1 0.00 0.00 0.11 0.00 0.00 0.08 0.01 -0.02 0.00 4 1 0.00 0.00 -0.04 0.00 0.00 0.56 0.41 0.00 0.00 5 1 0.00 0.00 -0.12 0.00 0.00 0.08 0.01 0.02 0.00 6 1 0.00 0.00 -0.67 0.00 0.00 0.56 -0.21 0.36 0.00 7 5 0.00 0.00 0.05 0.00 0.00 -0.09 0.00 0.01 0.00 8 5 0.00 0.00 0.00 0.00 0.00 -0.09 -0.01 0.00 0.00 9 5 0.00 0.00 -0.04 0.00 0.00 -0.09 0.00 -0.01 0.00 10 7 0.00 0.00 0.00 0.00 0.00 0.02 0.41 0.00 0.00 11 7 0.00 0.00 0.06 0.00 0.00 0.02 -0.20 0.35 0.00 12 7 0.00 0.00 -0.07 0.00 0.00 0.02 -0.20 -0.35 0.00 10 11 12 E" E" A" Frequencies -- 927.5521 927.5521 936.7673 Red. masses -- 1.4798 1.4798 1.4561 Frc consts -- 0.7501 0.7501 0.7528 IR Inten -- 0.0000 0.0000 235.6089 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.36 0.00 0.00 0.69 0.00 0.00 0.49 2 1 0.00 0.00 -0.10 0.00 0.00 -0.15 0.00 0.00 -0.27 3 1 0.00 0.00 0.78 0.00 0.00 -0.03 0.00 0.00 0.49 4 1 0.00 0.00 -0.09 0.00 0.00 0.16 0.00 0.00 -0.27 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 0.18 0.00 0.00 -0.01 0.00 0.00 -0.27 7 5 0.00 0.00 0.09 0.00 0.00 0.14 0.00 0.00 -0.10 8 5 0.00 0.00 0.08 0.00 0.00 -0.15 0.00 0.00 -0.10 9 5 0.00 0.00 -0.17 0.00 0.00 0.01 0.00 0.00 -0.10 10 7 0.00 0.00 0.02 0.00 0.00 -0.05 0.00 0.00 0.06 11 7 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.06 12 7 0.00 0.00 0.03 0.00 0.00 0.04 0.00 0.00 0.06 13 14 15 E' E' A' Frequencies -- 944.5387 944.5387 944.8870 Red. masses -- 1.6476 1.6476 5.7237 Frc consts -- 0.8660 0.8660 3.0108 IR Inten -- 0.0043 0.0043 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.09 -0.55 0.00 -0.11 0.44 0.00 0.42 0.00 0.00 2 1 0.28 -0.12 0.00 0.06 -0.14 0.00 0.01 0.01 0.00 3 1 0.03 0.17 0.00 0.61 0.33 0.00 -0.21 0.36 0.00 4 1 -0.06 -0.25 0.00 -0.07 0.20 0.00 -0.01 0.00 0.00 5 1 0.59 -0.29 0.00 0.15 -0.24 0.00 -0.21 -0.36 0.00 6 1 0.00 0.11 0.00 0.28 0.15 0.00 0.01 -0.01 0.00 7 5 0.11 -0.01 0.00 -0.03 -0.13 0.00 -0.20 -0.34 0.00 8 5 -0.08 -0.09 0.00 -0.10 0.07 0.00 0.40 0.00 0.00 9 5 -0.05 0.12 0.00 0.10 0.04 0.00 -0.20 0.34 0.00 10 7 -0.06 -0.04 0.00 -0.07 0.03 0.00 0.01 0.00 0.00 11 7 -0.04 0.08 0.00 0.05 0.01 0.00 0.00 0.01 0.00 12 7 0.05 0.00 0.00 -0.03 -0.08 0.00 0.00 -0.01 0.00 16 17 18 A' E' E' Frequencies -- 1051.8144 1080.5356 1080.5356 Red. masses -- 1.0305 1.2591 1.2591 Frc consts -- 0.6717 0.8661 0.8661 IR Inten -- 0.0000 0.2000 0.1999 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.49 0.00 -0.04 0.30 0.00 -0.03 -0.42 0.00 2 1 0.26 -0.15 0.00 0.53 -0.30 0.00 0.03 -0.06 0.00 3 1 -0.43 -0.25 0.00 -0.21 -0.07 0.00 -0.40 -0.25 0.00 4 1 0.00 0.30 0.00 -0.03 -0.35 0.00 -0.02 0.51 0.00 5 1 0.43 -0.25 0.00 -0.45 0.26 0.00 -0.06 -0.02 0.00 6 1 -0.26 -0.15 0.00 0.21 0.16 0.00 0.49 0.27 0.00 7 5 -0.01 0.00 0.00 -0.02 0.02 0.00 -0.03 -0.04 0.00 8 5 0.00 -0.01 0.00 -0.04 0.01 0.00 -0.03 -0.02 0.00 9 5 0.01 0.00 0.00 -0.03 0.04 0.00 -0.01 -0.03 0.00 10 7 0.00 0.02 0.00 -0.03 -0.05 0.00 -0.02 0.08 0.00 11 7 -0.02 -0.01 0.00 0.02 0.05 0.00 0.08 0.03 0.00 12 7 0.02 -0.01 0.00 0.08 -0.04 0.00 -0.01 -0.03 0.00 19 20 21 A' A' E' Frequencies -- 1245.2454 1313.9409 1400.1088 Red. masses -- 4.3454 1.4681 1.9467 Frc consts -- 3.9700 1.4933 2.2484 IR Inten -- 0.0000 0.0000 10.7591 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.29 0.00 0.00 -0.25 0.00 -0.08 0.30 0.00 2 1 0.33 -0.19 0.00 0.44 -0.26 0.00 -0.51 0.31 0.00 3 1 0.25 0.14 0.00 0.21 0.12 0.00 -0.18 0.01 0.00 4 1 0.00 0.38 0.00 0.00 0.51 0.00 -0.07 0.39 0.00 5 1 -0.25 0.14 0.00 -0.21 0.12 0.00 -0.39 0.24 0.00 6 1 -0.33 -0.19 0.00 -0.44 -0.26 0.00 -0.22 -0.03 0.00 7 5 0.25 -0.14 0.00 -0.01 0.01 0.00 0.18 -0.09 0.00 8 5 0.00 0.29 0.00 0.00 -0.01 0.00 -0.06 -0.13 0.00 9 5 -0.25 -0.14 0.00 0.01 0.01 0.00 0.02 0.10 0.00 10 7 0.00 0.15 0.00 0.00 -0.11 0.00 -0.06 -0.05 0.00 11 7 -0.13 -0.07 0.00 0.09 0.05 0.00 -0.02 0.08 0.00 12 7 0.13 -0.07 0.00 -0.09 0.05 0.00 0.07 -0.02 0.00 22 23 24 E' E' E' Frequencies -- 1400.1088 1492.1016 1492.1016 Red. masses -- 1.9467 4.2352 4.2352 Frc consts -- 2.2484 5.5555 5.5555 IR Inten -- 10.7597 494.0835 494.0685 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 0.35 0.00 -0.11 -0.21 0.00 0.17 -0.13 0.00 2 1 0.14 0.02 0.00 -0.49 0.23 0.00 0.20 -0.21 0.00 3 1 0.36 0.25 0.00 -0.09 0.18 0.00 -0.22 -0.12 0.00 4 1 0.06 0.47 0.00 0.05 0.51 0.00 -0.08 0.33 0.00 5 1 0.12 0.05 0.00 0.24 -0.03 0.00 -0.01 0.21 0.00 6 1 0.48 0.31 0.00 0.02 -0.09 0.00 0.53 0.30 0.00 7 5 0.01 0.08 0.00 -0.16 0.19 0.00 0.18 0.07 0.00 8 5 0.05 -0.15 0.00 -0.09 0.22 0.00 0.15 0.14 0.00 9 5 -0.18 -0.07 0.00 -0.09 0.14 0.00 0.23 0.14 0.00 10 7 0.05 -0.06 0.00 0.05 -0.24 0.00 -0.08 -0.15 0.00 11 7 -0.07 -0.01 0.00 0.06 -0.08 0.00 -0.24 -0.14 0.00 12 7 0.03 0.08 0.00 0.19 -0.16 0.00 -0.16 -0.01 0.00 25 26 27 E' E' A' Frequencies -- 2641.0484 2641.0484 2650.9682 Red. masses -- 1.0987 1.0987 1.1009 Frc consts -- 4.5152 4.5152 4.5585 IR Inten -- 283.5936 283.5917 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.56 0.00 0.00 0.59 0.00 0.00 0.57 0.00 0.00 2 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 3 1 -0.39 0.69 0.00 -0.10 0.16 0.00 -0.29 0.50 0.00 4 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 5 1 0.12 0.20 0.00 0.39 0.67 0.00 -0.29 -0.50 0.00 6 1 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 7 5 -0.01 -0.02 0.00 -0.04 -0.06 0.00 0.03 0.05 0.00 8 5 0.05 0.00 0.00 -0.06 0.00 0.00 -0.06 0.00 0.00 9 5 0.04 -0.07 0.00 0.01 -0.01 0.00 0.03 -0.05 0.00 10 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A' E' E' Frequencies -- 3641.2587 3643.0792 3643.0792 Red. masses -- 1.0768 1.0761 1.0761 Frc consts -- 8.4119 8.4149 8.4149 IR Inten -- 0.0000 39.6988 39.7005 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 -0.02 -0.04 0.00 0.41 0.70 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 0.68 0.00 0.00 0.45 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 0.36 -0.63 0.00 -0.18 0.32 0.00 7 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 7 -0.04 0.00 0.00 -0.05 0.00 0.00 -0.03 0.00 0.00 11 7 0.02 -0.04 0.00 -0.03 0.05 0.00 0.01 -0.02 0.00 12 7 0.02 0.04 0.00 0.00 0.00 0.00 -0.03 -0.05 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 5 and mass 11.00931 Atom 8 has atomic number 5 and mass 11.00931 Atom 9 has atomic number 5 and mass 11.00931 Atom 10 has atomic number 7 and mass 14.00307 Atom 11 has atomic number 7 and mass 14.00307 Atom 12 has atomic number 7 and mass 14.00307 Molecular mass: 81.08409 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 342.55913 342.55913 685.11826 X 0.31623 0.94868 0.00000 Y 0.94868 -0.31623 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): 5.26841 5.26841 2.63420 Zero-point vibrational energy 245760.4 (Joules/Mol) 58.73816 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 416.16 416.16 580.95 755.15 755.15 (Kelvin) 1019.80 1019.80 1051.96 1243.68 1334.54 1334.54 1347.80 1358.98 1358.98 1359.48 1513.32 1554.65 1554.65 1791.63 1890.47 2014.44 2014.44 2146.80 2146.80 3799.87 3799.87 3814.15 5238.95 5241.57 5241.57 Zero-point correction= 0.093605 (Hartree/Particle) Thermal correction to Energy= 0.098819 Thermal correction to Enthalpy= 0.099763 Thermal correction to Gibbs Free Energy= 0.066514 Sum of electronic and zero-point Energies= -242.590983 Sum of electronic and thermal Energies= -242.585769 Sum of electronic and thermal Enthalpies= -242.584825 Sum of electronic and thermal Free Energies= -242.618074 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 62.010 20.456 69.979 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.093 Rotational 0.889 2.981 23.706 Vibrational 60.232 14.495 7.180 Vibration 1 0.686 1.694 1.478 Vibration 2 0.686 1.694 1.478 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 0.254460D-30 -30.594381 -70.446165 Total V=0 0.289025D+13 12.460936 28.692366 Vib (Bot) 0.262070D-42 -42.581583 -98.047718 Vib (Bot) 1 0.661420D+00 -0.179523 -0.413367 Vib (Bot) 2 0.661420D+00 -0.179523 -0.413367 Vib (Bot) 3 0.440191D+00 -0.356359 -0.820547 Vib (Bot) 4 0.306169D+00 -0.514038 -1.183617 Vib (Bot) 5 0.306169D+00 -0.514038 -1.183617 Vib (V=0) 0.297669D+01 0.473734 1.090813 Vib (V=0) 1 0.132914D+01 0.123571 0.284533 Vib (V=0) 2 0.132914D+01 0.123571 0.284533 Vib (V=0) 3 0.116616D+01 0.066758 0.153716 Vib (V=0) 4 0.108629D+01 0.035947 0.082771 Vib (V=0) 5 0.108629D+01 0.035947 0.082771 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.286985D+08 7.457859 17.172354 Rotational 0.338332D+05 4.529343 10.429199 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000431 -0.000088463 0.000000000 2 1 -0.000029296 0.000007392 0.000000000 3 1 0.000076827 0.000043858 0.000000000 4 1 0.000008246 -0.000029067 0.000000000 5 1 -0.000076396 0.000044605 0.000000000 6 1 0.000021050 0.000021675 0.000000000 7 5 0.000162770 -0.000121977 0.000000000 8 5 0.000024250 0.000201951 0.000000000 9 5 -0.000187020 -0.000079975 0.000000000 10 7 0.000009088 -0.000000556 0.000000000 11 7 -0.000004063 0.000008149 0.000000000 12 7 -0.000005026 -0.000007593 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000201951 RMS 0.000064675 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 DSYEVD-2 returned Info= 61 IAlg= 4 N= 30 NDim= 36 NE2= 25444336 trying DSYEV. Eigenvalues --- 0.00860 0.00860 0.01373 0.02644 0.03930 Eigenvalues --- 0.03930 0.04348 0.04711 0.04711 0.05459 Eigenvalues --- 0.05459 0.08136 0.08136 0.13846 0.16567 Eigenvalues --- 0.16567 0.17011 0.17467 0.22373 0.32874 Eigenvalues --- 0.32874 0.60005 0.60005 0.71555 0.74197 Eigenvalues --- 0.99787 0.99787 1.15118 1.15118 1.15361 Angle between quadratic step and forces= 26.99 degrees. ClnCor: largest displacement from symmetrization is 3.75D-13 for atom 11. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 9.23D-16 for atom 4. TrRot= 0.000000 0.000000 0.000000 0.000002 0.000000 0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00004 0.00006 0.00006 Y1 -5.00002 -0.00009 0.00000 -0.00008 -0.00008 -5.00010 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 3.95918 -0.00003 0.00000 -0.00018 -0.00017 3.95901 Y2 -2.28584 0.00001 0.00000 -0.00004 -0.00003 -2.28586 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 4.33015 0.00008 0.00000 0.00005 0.00004 4.33019 Y3 2.50001 0.00004 0.00000 0.00008 0.00009 2.50010 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 0.00000 0.00001 0.00000 0.00012 0.00011 0.00011 Y4 4.57167 -0.00003 0.00000 -0.00013 -0.00013 4.57154 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 -4.33015 -0.00008 0.00000 -0.00009 -0.00010 -4.33025 Y5 2.50001 0.00004 0.00000 0.00000 -0.00001 2.50000 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 -3.95918 0.00002 0.00000 0.00005 0.00006 -3.95912 Y6 -2.28583 0.00002 0.00000 0.00017 0.00016 -2.28567 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 -2.37457 0.00016 0.00000 0.00024 0.00023 -2.37434 Y7 1.37096 -0.00012 0.00000 -0.00020 -0.00020 1.37075 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 0.00000 0.00002 0.00000 0.00005 0.00006 0.00006 Y8 -2.74192 0.00020 0.00000 0.00030 0.00030 -2.74161 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X9 2.37457 -0.00019 0.00000 -0.00029 -0.00029 2.37428 Y9 1.37096 -0.00008 0.00000 -0.00011 -0.00010 1.37086 Z9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X10 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 Y10 2.66354 0.00000 0.00000 -0.00006 -0.00006 2.66348 Z10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X11 -2.30669 0.00000 0.00000 0.00005 0.00006 -2.30664 Y11 -1.33177 0.00001 0.00000 0.00003 0.00002 -1.33175 Z11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X12 2.30669 -0.00001 0.00000 -0.00005 -0.00005 2.30665 Y12 -1.33177 -0.00001 0.00000 0.00003 0.00004 -1.33173 Z12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000202 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.000302 0.001800 YES RMS Displacement 0.000107 0.001200 YES Predicted change in Energy=-1.115813D-07 Optimization completed. -- Stationary point found. 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File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Thu May 3 17:36:52 2018.