Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/47896/Gau-19566.inp -scrdir=/home/scan-user-1/run/47896/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 19567. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevB.01 12-Aug-2010 1-Nov-2011 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.230168.cx1b/rwf --------------------------------------------------------- # freq b3lyp/6-311g(d,p) geom=connectivity pop=(full,nbo) --------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 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=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------ bor_freq_con ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 1.40792 0. H 0. 2.41651 0. N 1.2193 -0.70396 0. H 2.09276 -1.20826 0. N -1.2193 -0.70396 0. H -2.09276 -1.20826 0. B 1.25585 0.72507 0. H 2.28846 1.32124 0. B -1.25585 0.72507 0. H -2.28846 1.32124 0. B 0. -1.45013 0. H 0. -2.64249 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 1.407923 0.000000 2 1 0 0.000000 2.416513 0.000000 3 7 0 1.219297 -0.703962 0.000000 4 1 0 2.092761 -1.208256 0.000000 5 7 0 -1.219297 -0.703962 0.000000 6 1 0 -2.092761 -1.208256 0.000000 7 5 0 1.255851 0.725066 0.000000 8 1 0 2.288462 1.321244 0.000000 9 5 0 -1.255851 0.725066 0.000000 10 1 0 -2.288462 1.321244 0.000000 11 5 0 0.000000 -1.450132 0.000000 12 1 0 0.000000 -2.642489 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.008589 0.000000 3 N 2.438595 3.350231 0.000000 4 H 3.350231 4.185523 1.008589 0.000000 5 N 2.438595 3.350231 2.438595 3.350231 0.000000 6 H 3.350231 4.185523 3.350231 4.185523 1.008589 7 B 1.429495 2.106693 1.429495 2.106693 2.858055 8 H 2.290103 2.537060 2.290103 2.537060 4.050412 9 B 1.429495 2.106693 2.858055 3.866644 1.429495 10 H 2.290103 2.537060 4.050412 5.059001 2.290103 11 B 2.858055 3.866644 1.429495 2.106693 1.429495 12 H 4.050412 5.059001 2.290103 2.537060 2.290103 6 7 8 9 10 6 H 0.000000 7 B 3.866644 0.000000 8 H 5.059001 1.192357 0.000000 9 B 2.106693 2.511702 3.594104 0.000000 10 H 2.537060 3.594104 4.576924 1.192357 0.000000 11 B 2.106693 2.511702 3.594104 2.511702 3.594104 12 H 2.537060 3.594104 4.576924 3.594104 4.576924 11 12 11 B 0.000000 12 H 1.192357 0.000000 Stoichiometry B3H6N3 Framework group D3H[3C2(HB.NH)] Deg. of freedom 4 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 1.407923 0.000000 2 1 0 0.000000 2.416513 0.000000 3 7 0 1.219297 -0.703962 0.000000 4 1 0 2.092761 -1.208256 0.000000 5 7 0 -1.219297 -0.703962 0.000000 6 1 0 -2.092761 -1.208256 0.000000 7 5 0 1.255851 0.725066 0.000000 8 1 0 2.288462 1.321244 0.000000 9 5 0 -1.255851 0.725066 0.000000 10 1 0 -2.288462 1.321244 0.000000 11 5 0 0.000000 -1.450132 0.000000 12 1 0 0.000000 -2.642489 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2782653 5.2782653 2.6391327 Standard basis: 6-311G(d,p) (5D, 7F) There are 62 symmetry adapted basis functions of A1 symmetry. There are 14 symmetry adapted basis functions of A2 symmetry. There are 46 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 144 basis functions, 240 primitive gaussians, 150 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.9351141565 Hartrees. NAtoms= 12 NActive= 12 NUniq= 4 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 144 RedAO= T NBF= 62 14 46 22 NBsUse= 144 1.00D-06 NBFU= 62 14 46 22 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.89D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (E') (E') (A1') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (A2') (E') (E') (A1') (A2") (E') (E') (E") (E") Virtual (E") (E") (A2") (A1') (E') (E') (A1') (E') (E') (A2') (A1') (E') (E') (E') (E') (A2") (E') (E') (A1') (E") (E") (E') (E') (A1') (E') (E') (A1') (A2') (E') (E') (E') (E') (A1') (E") (E") (A2") (A2') (A2") (A1') (A1") (E') (E') (E") (E") (E') (E') (A1') (E") (E") (A1') (E') (E') (E') (E') (A2') (E') (E') (A1') (A2") (E') (E') (E") (E") (A2") (E") (E") (A2') (E") (E") (E') (E') (A2") (E') (E') (A2') (A1') (E') (E') (E') (E') (A1') (E") (E") (E') (E') (A1') (E") (E") (A1") (E') (E') (A1') (A2") (E') (E') (E') (E') (A2') (A1') (A2') (E') (E') (A1') (E') (E') (E') (E') (A1') (E") (E") (A2") (E') (E') (A1') (A2') (E') (E') (E') (E') (A1') (A1') (E') (E') The electronic state of the initial guess is 1-A1'. 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. Keep R1 ints in memory in canonical form, NReq=66043687. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.744469549 A.U. after 11 cycles Convg = 0.6634D-08 -V/T = 2.0042 Range of M.O.s used for correlation: 1 144 NBasis= 144 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 144 NOA= 21 NOB= 21 NVA= 123 NVB= 123 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 doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 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 canonical form, NReq=64958410. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4. 15 vectors produced by pass 0 Test12= 1.72D-14 6.67D-09 XBig12= 4.93D+01 3.46D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 1.72D-14 6.67D-09 XBig12= 7.71D+00 8.08D-01. 15 vectors produced by pass 2 Test12= 1.72D-14 6.67D-09 XBig12= 1.04D+00 1.80D-01. 15 vectors produced by pass 3 Test12= 1.72D-14 6.67D-09 XBig12= 2.87D-02 2.82D-02. 15 vectors produced by pass 4 Test12= 1.72D-14 6.67D-09 XBig12= 2.10D-04 2.20D-03. 15 vectors produced by pass 5 Test12= 1.72D-14 6.67D-09 XBig12= 8.08D-07 1.58D-04. 9 vectors produced by pass 6 Test12= 1.72D-14 6.67D-09 XBig12= 2.27D-09 1.07D-05. 3 vectors produced by pass 7 Test12= 1.72D-14 6.67D-09 XBig12= 5.63D-12 4.51D-07. 2 vectors produced by pass 8 Test12= 1.72D-14 6.67D-09 XBig12= 1.46D-14 2.32D-08. Inverted reduced A of dimension 104 with in-core refinement. Isotropic polarizability for W= 0.000000 55.64 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (E') (E') (A1') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (A2') (E') (E') (A1') (A2") (E') (E') (E") (E") Virtual (E") (E") (A1') (E') (E') (A2") (A1') (E') (E') (A2') (A1') (E') (E') (E') (E') (A2") (E") (E") (A1') (E') (E') (E') (E') (A1') (E') (E') (A1') (E') (E') (A2') (E') (E') (E") (E") (A1') (A2") (A2') (A2") (A1") (A1') (E') (E') (E") (E") (E') (E') (A1') (E") (E") (A1') (E') (E') (E') (E') (A2') (E') (E') (A1') (A2") (E') (E') (E") (E") (A2") (E") (E") (A2') (E') (E') (E") (E") (A2") (E') (E') (A2') (A1') (E') (E') (E') (E') (A1') (E") (E") (E') (E') (A1') (E") (E") (A1") (A1') (E') (E') (A2") (E') (E') (E') (E') (A2') (A1') (E') (E') (A2') (A1') (E') (E') (E') (E') (A1') (E") (E") (A2") (E') (E') (A1') (A2') (E') (E') (E') (E') (A1') (A1') (E') (E') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -14.29501 -14.29501 -14.29499 -6.74232 -6.74230 Alpha occ. eigenvalues -- -6.74230 -0.89670 -0.84277 -0.84277 -0.55983 Alpha occ. eigenvalues -- -0.53319 -0.53319 -0.44275 -0.44259 -0.44259 Alpha occ. eigenvalues -- -0.39407 -0.37092 -0.32889 -0.32889 -0.28513 Alpha occ. eigenvalues -- -0.28513 Alpha virt. eigenvalues -- 0.01164 0.01164 0.04640 0.07185 0.07185 Alpha virt. eigenvalues -- 0.10058 0.11881 0.12542 0.12542 0.18588 Alpha virt. eigenvalues -- 0.18897 0.21848 0.21848 0.26521 0.26521 Alpha virt. eigenvalues -- 0.29684 0.32028 0.32028 0.32269 0.33132 Alpha virt. eigenvalues -- 0.33132 0.43757 0.43757 0.45110 0.46840 Alpha virt. eigenvalues -- 0.46840 0.50378 0.55382 0.55382 0.61195 Alpha virt. eigenvalues -- 0.62437 0.62437 0.67705 0.67705 0.68235 Alpha virt. eigenvalues -- 0.70320 0.75508 0.77716 0.81316 0.81951 Alpha virt. eigenvalues -- 0.83776 0.83776 0.89568 0.89568 0.96663 Alpha virt. eigenvalues -- 0.96663 0.98467 1.03245 1.03245 1.05140 Alpha virt. eigenvalues -- 1.16110 1.16110 1.23203 1.23203 1.27121 Alpha virt. eigenvalues -- 1.30773 1.30773 1.39119 1.44903 1.49137 Alpha virt. eigenvalues -- 1.49137 1.49370 1.49370 1.66485 1.71697 Alpha virt. eigenvalues -- 1.71697 1.75649 1.80261 1.80261 1.82091 Alpha virt. eigenvalues -- 1.82091 1.91380 1.91916 1.91916 1.95299 Alpha virt. eigenvalues -- 1.96758 2.01191 2.01191 2.12835 2.12835 Alpha virt. eigenvalues -- 2.14169 2.30087 2.30087 2.42027 2.42027 Alpha virt. eigenvalues -- 2.42123 2.42969 2.42969 2.51507 2.52090 Alpha virt. eigenvalues -- 2.53042 2.53042 2.58037 2.64797 2.64797 Alpha virt. eigenvalues -- 2.67157 2.67157 2.74419 2.74923 2.83616 Alpha virt. eigenvalues -- 2.83616 2.84664 2.89249 2.96219 2.96219 Alpha virt. eigenvalues -- 3.21536 3.21536 3.46112 3.75052 3.75052 Alpha virt. eigenvalues -- 3.80104 4.47216 4.47216 4.62453 4.63782 Alpha virt. eigenvalues -- 4.82900 4.82900 14.69959 14.69959 14.79204 Alpha virt. eigenvalues -- 35.48489 35.59739 35.59739 Molecular Orbital Coefficients: 1 2 3 4 5 (E')--O (E')--O (A1')--O (A1')--O (E')--O Eigenvalues -- -14.29501 -14.29501 -14.29499 -6.74232 -6.74230 1 1 N 1S 0.00000 0.45506 0.32177 -0.00014 0.00000 2 2S 0.00000 0.38024 0.26895 -0.00019 0.00000 3 2PX 0.00011 0.00000 0.00000 0.00000 0.00063 4 2PY 0.00000 0.00039 0.00010 -0.00033 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.01302 0.00879 0.00183 0.00000 7 3PX -0.00058 0.00000 0.00000 0.00000 -0.00143 8 3PY 0.00000 -0.00021 0.00063 0.00078 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00000 -0.00336 -0.00351 -0.01180 0.00000 11 4PX -0.00005 0.00000 0.00000 0.00000 -0.00945 12 4PY 0.00000 0.00175 0.00151 0.00775 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5D 0 0.00000 -0.00066 -0.00046 0.00092 0.00000 15 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 5D+2 0.00000 -0.00031 -0.00014 -0.00030 0.00000 18 5D-2 0.00027 0.00000 0.00000 0.00000 0.00083 19 2 H 1S 0.00000 -0.00001 -0.00013 0.00017 0.00000 20 2S 0.00000 -0.00241 -0.00158 -0.00194 0.00000 21 3S 0.00000 0.00013 0.00043 -0.00039 0.00000 22 4PX 0.00004 0.00000 0.00000 0.00000 0.00119 23 4PY 0.00000 0.00162 0.00118 0.00009 0.00000 24 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3 N 1S 0.39409 -0.22753 0.32177 -0.00014 -0.00008 26 2S 0.32930 -0.19012 0.26895 -0.00019 -0.00008 27 2PX 0.00032 -0.00012 0.00009 -0.00028 0.00001 28 2PY -0.00012 0.00018 -0.00005 0.00016 0.00036 29 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 3S 0.01127 -0.00651 0.00879 0.00183 0.00061 31 3PX -0.00030 -0.00016 0.00055 0.00067 0.00005 32 3PY -0.00016 -0.00049 -0.00032 -0.00039 -0.00086 33 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4S -0.00291 0.00168 -0.00351 -0.01180 -0.00451 35 4PX 0.00130 -0.00078 0.00131 0.00671 0.00129 36 4PY -0.00078 0.00040 -0.00075 -0.00387 -0.00620 37 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5D 0 -0.00057 0.00033 -0.00046 0.00092 0.00058 39 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 40 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 41 5D+2 0.00025 0.00013 0.00007 0.00015 0.00060 42 5D-2 -0.00017 0.00025 -0.00012 -0.00026 -0.00020 43 4 H 1S -0.00001 0.00000 -0.00013 0.00017 0.00017 44 2S -0.00208 0.00120 -0.00158 -0.00194 -0.00175 45 3S 0.00011 -0.00007 0.00043 -0.00039 0.00067 46 4PX 0.00122 -0.00068 0.00102 0.00007 0.00051 47 4PY -0.00068 0.00043 -0.00059 -0.00004 0.00039 48 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 5 N 1S -0.39409 -0.22753 0.32177 -0.00014 0.00008 50 2S -0.32930 -0.19012 0.26895 -0.00019 0.00008 51 2PX 0.00032 0.00012 -0.00009 0.00028 0.00001 52 2PY 0.00012 0.00018 -0.00005 0.00016 -0.00036 53 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 3S -0.01127 -0.00651 0.00879 0.00183 -0.00061 55 3PX -0.00030 0.00016 -0.00055 -0.00067 0.00005 56 3PY 0.00016 -0.00049 -0.00032 -0.00039 0.00086 57 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4S 0.00291 0.00168 -0.00351 -0.01180 0.00451 59 4PX 0.00130 0.00078 -0.00131 -0.00671 0.00129 60 4PY 0.00078 0.00040 -0.00075 -0.00387 0.00620 61 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 5D 0 0.00057 0.00033 -0.00046 0.00092 -0.00058 63 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 64 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 65 5D+2 -0.00025 0.00013 0.00007 0.00015 -0.00060 66 5D-2 -0.00017 -0.00025 0.00012 0.00026 -0.00020 67 6 H 1S 0.00001 0.00000 -0.00013 0.00017 -0.00017 68 2S 0.00208 0.00120 -0.00158 -0.00194 0.00175 69 3S -0.00011 -0.00007 0.00043 -0.00039 -0.00067 70 4PX 0.00122 0.00068 -0.00102 -0.00007 0.00051 71 4PY 0.00068 0.00043 -0.00059 -0.00004 -0.00039 72 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 7 B 1S -0.00002 -0.00001 -0.00003 0.33360 0.40854 74 2S 0.00007 0.00004 0.00006 0.26126 0.32017 75 2PX 0.00001 -0.00033 -0.00014 0.00033 -0.00005 76 2PY -0.00033 0.00039 -0.00008 0.00019 -0.00014 77 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 3S 0.00013 0.00007 0.00092 0.01568 0.01787 79 3PX 0.00003 0.00135 0.00081 -0.00365 -0.00156 80 3PY 0.00135 -0.00153 0.00047 -0.00211 -0.00045 81 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 4S 0.00121 0.00070 0.00037 -0.00064 0.00452 83 4PX -0.00197 -0.00156 -0.00130 -0.00456 -0.00328 84 4PY -0.00156 -0.00016 -0.00075 -0.00263 -0.00038 85 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 5D 0 0.00004 0.00002 0.00015 -0.00200 -0.00258 87 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 88 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 89 5D+2 0.00110 -0.00119 0.00062 0.00051 -0.00074 90 5D-2 0.00007 0.00110 0.00107 0.00089 -0.00034 91 8 H 1S -0.00008 -0.00005 -0.00015 0.00005 0.00034 92 2S -0.00059 -0.00034 -0.00111 -0.00153 -0.00333 93 3S 0.00152 0.00088 0.00112 0.00427 0.00218 94 4PX 0.00016 0.00031 0.00047 0.00085 0.00124 95 4PY 0.00031 -0.00019 0.00027 0.00049 0.00051 96 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 9 B 1S 0.00002 -0.00001 -0.00003 0.33360 -0.40854 98 2S -0.00007 0.00004 0.00006 0.26126 -0.32017 99 2PX 0.00001 0.00033 0.00014 -0.00033 -0.00005 100 2PY 0.00033 0.00039 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0.64489 79 3PX 0.38737 80 3PY 0.36592 81 3PZ 0.18329 82 4S 0.24423 83 4PX 0.11067 84 4PY 0.05747 85 4PZ 0.15833 86 5D 0 0.00951 87 5D+1 0.01490 88 5D-1 0.02421 89 5D+2 0.04776 90 5D-2 0.05026 91 8 H 1S 0.27094 92 2S 0.56445 93 3S 0.22227 94 4PX 0.00866 95 4PY 0.00402 96 4PZ 0.00153 97 9 B 1S 1.13029 98 2S 0.85548 99 2PX 0.21682 100 2PY 0.21288 101 2PZ 0.08003 102 3S 0.64489 103 3PX 0.38737 104 3PY 0.36592 105 3PZ 0.18329 106 4S 0.24423 107 4PX 0.11067 108 4PY 0.05747 109 4PZ 0.15833 110 5D 0 0.00951 111 5D+1 0.01490 112 5D-1 0.02421 113 5D+2 0.04776 114 5D-2 0.05026 115 10 H 1S 0.27094 116 2S 0.56445 117 3S 0.22227 118 4PX 0.00866 119 4PY 0.00402 120 4PZ 0.00153 121 11 B 1S 1.13029 122 2S 0.85548 123 2PX 0.21091 124 2PY 0.21879 125 2PZ 0.08003 126 3S 0.64489 127 3PX 0.35519 128 3PY 0.39809 129 3PZ 0.18329 130 4S 0.24423 131 4PX 0.03088 132 4PY 0.13727 133 4PZ 0.15833 134 5D 0 0.00951 135 5D+1 0.02887 136 5D-1 0.01024 137 5D+2 0.05151 138 5D-2 0.04651 139 12 H 1S 0.27094 140 2S 0.56445 141 3S 0.22227 142 4PX 0.00169 143 4PY 0.01098 144 4PZ 0.00153 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.144714 0.370081 -0.034160 0.003745 -0.034160 0.003745 2 H 0.370081 0.519599 0.003745 -0.000402 0.003745 -0.000402 3 N -0.034160 0.003745 6.144714 0.370081 -0.034160 0.003745 4 H 0.003745 -0.000402 0.370081 0.519599 0.003745 -0.000402 5 N -0.034160 0.003745 -0.034160 0.003745 6.144714 0.370081 6 H 0.003745 -0.000402 0.003745 -0.000402 0.370081 0.519599 7 B 0.486806 -0.041994 0.486806 -0.041994 -0.028315 0.000036 8 H -0.029674 -0.009218 -0.029674 -0.009218 -0.000167 0.000112 9 B 0.486806 -0.041994 -0.028315 0.000036 0.486806 -0.041994 10 H -0.029674 -0.009218 -0.000167 0.000112 -0.029674 -0.009218 11 B -0.028315 0.000036 0.486806 -0.041994 0.486806 -0.041994 12 H -0.000167 0.000112 -0.029674 -0.009218 -0.029674 -0.009218 7 8 9 10 11 12 1 N 0.486806 -0.029674 0.486806 -0.029674 -0.028315 -0.000167 2 H -0.041994 -0.009218 -0.041994 -0.009218 0.000036 0.000112 3 N 0.486806 -0.029674 -0.028315 -0.000167 0.486806 -0.029674 4 H -0.041994 -0.009218 0.000036 0.000112 -0.041994 -0.009218 5 N -0.028315 -0.000167 0.486806 -0.029674 0.486806 -0.029674 6 H 0.000036 0.000112 -0.041994 -0.009218 -0.041994 -0.009218 7 B 3.575168 0.411528 -0.035394 0.008523 -0.035394 0.008523 8 H 0.411528 0.721740 0.008523 -0.000306 0.008523 -0.000306 9 B -0.035394 0.008523 3.575168 0.411528 -0.035394 0.008523 10 H 0.008523 -0.000306 0.411528 0.721740 0.008523 -0.000306 11 B -0.035394 0.008523 -0.035394 0.008523 3.575168 0.411528 12 H 0.008523 -0.000306 0.008523 -0.000306 0.411528 0.721740 Mulliken atomic charges: 1 1 N -0.339747 2 H 0.205910 3 N -0.339747 4 H 0.205910 5 N -0.339747 6 H 0.205910 7 B 0.205701 8 H -0.071864 9 B 0.205701 10 H -0.071864 11 B 0.205701 12 H -0.071864 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.133837 3 N -0.133837 5 N -0.133837 7 B 0.133837 9 B 0.133837 11 B 0.133837 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 N -0.827799 2 H 0.187399 3 N -0.827765 4 H 0.187384 5 N -0.827765 6 H 0.187384 7 B 0.840760 8 H -0.200401 9 B 0.840760 10 H -0.200401 11 B 0.840779 12 H -0.200397 Sum of APT charges= -0.00006 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.640400 2 H 0.000000 3 N -0.640381 4 H 0.000000 5 N -0.640381 6 H 0.000000 7 B 0.640359 8 H 0.000000 9 B 0.640359 10 H 0.000000 11 B 0.640382 12 H 0.000000 Sum of APT charges= -0.00006 Electronic spatial extent (au): = 477.4013 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= -34.0527 YY= -34.0527 ZZ= -37.7991 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2488 YY= 1.2488 ZZ= -2.4976 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 14.4352 ZZZ= 0.0000 XYY= 0.0000 XXY= -14.4352 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -314.9777 YYYY= -314.9777 ZZZZ= -41.2831 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -104.9926 XXZZ= -64.7546 YYZZ= -64.7546 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.979351141565D+02 E-N=-9.611902526814D+02 KE= 2.417226623911D+02 Symmetry A1 KE= 1.520200205895D+02 Symmetry A2 KE= 2.988789263869D+00 Symmetry B1 KE= 8.141236429303D+01 Symmetry B2 KE= 5.301488244703D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (E')--O -14.295012 22.049194 2 (E')--O -14.295012 22.049194 3 (A1')--O -14.294991 22.051686 4 (A1')--O -6.742321 10.841324 5 (E')--O -6.742302 10.842809 6 (E')--O -6.742302 10.842809 7 (A1')--O -0.896696 1.837124 8 (E')--O -0.842773 1.996729 9 (E')--O -0.842773 1.996729 10 (A1')--O -0.559833 1.296845 11 (E')--O -0.533188 1.479850 12 (E')--O -0.533188 1.479850 13 (A2')--O -0.442752 1.627509 14 (E')--O -0.442590 1.506680 15 (E')--O -0.442590 1.506680 16 (A1')--O -0.394066 0.904358 17 (A2")--O -0.370920 1.156349 18 (E')--O -0.328887 1.203412 19 (E')--O -0.328887 1.203412 20 (E")--O -0.285133 1.494395 21 (E")--O -0.285133 1.494395 22 (E")--V 0.011643 1.034271 23 (E")--V 0.011643 1.034271 24 (A1')--V 0.046402 0.710938 25 (E')--V 0.071852 0.731896 26 (E')--V 0.071852 0.731896 27 (A2")--V 0.100581 1.226951 28 (A1')--V 0.118813 0.715757 29 (E')--V 0.125422 0.644256 30 (E')--V 0.125422 0.644256 31 (A2')--V 0.185876 0.589697 32 (A1')--V 0.188966 0.640993 33 (E')--V 0.218475 0.876584 34 (E')--V 0.218475 0.876584 35 (E')--V 0.265213 0.807026 36 (E')--V 0.265213 0.807026 37 (A2")--V 0.296837 1.213698 38 (E")--V 0.320279 0.945928 39 (E")--V 0.320279 0.945928 40 (A1')--V 0.322692 1.173821 41 (E')--V 0.331324 1.403041 42 (E')--V 0.331324 1.403041 43 (E')--V 0.437571 1.741487 44 (E')--V 0.437571 1.741487 45 (A1')--V 0.451095 1.529752 46 (E')--V 0.468398 1.418957 47 (E')--V 0.468398 1.418957 48 (A1')--V 0.503782 1.716469 49 (E')--V 0.553823 1.882980 50 (E')--V 0.553823 1.882980 51 (A2')--V 0.611954 2.551235 52 (E')--V 0.624370 2.179950 53 (E')--V 0.624370 2.179950 54 (E")--V 0.677046 2.058861 55 (E")--V 0.677046 2.058861 56 (A1')--V 0.682354 2.788767 57 (A2")--V 0.703197 1.642568 58 (A2')--V 0.755078 1.492277 59 (A2")--V 0.777160 1.844357 60 (A1")--V 0.813160 1.525539 61 (A1')--V 0.819506 2.226003 62 (E')--V 0.837758 2.044249 63 (E')--V 0.837758 2.044249 64 (E")--V 0.895684 1.543843 65 (E")--V 0.895684 1.543843 66 (E')--V 0.966631 2.097060 67 (E')--V 0.966631 2.097060 68 (A1')--V 0.984671 2.199071 69 (E")--V 1.032450 1.820155 70 (E")--V 1.032450 1.820155 71 (A1')--V 1.051400 2.148907 72 (E')--V 1.161097 2.198747 73 (E')--V 1.161097 2.198747 74 (E')--V 1.232032 2.036067 75 (E')--V 1.232032 2.036067 76 (A2')--V 1.271207 2.700441 77 (E')--V 1.307731 3.023003 78 (E')--V 1.307731 3.023003 79 (A1')--V 1.391185 2.700508 80 (A2")--V 1.449028 2.620754 81 (E')--V 1.491370 2.682441 82 (E')--V 1.491370 2.682441 83 (E")--V 1.493698 2.440649 84 (E")--V 1.493698 2.440649 85 (A2")--V 1.664846 2.310923 86 (E")--V 1.716967 2.607444 87 (E")--V 1.716967 2.607444 88 (A2')--V 1.756493 2.812338 89 (E')--V 1.802614 2.957336 90 (E')--V 1.802614 2.957336 91 (E")--V 1.820915 3.671846 92 (E")--V 1.820915 3.671846 93 (A2")--V 1.913800 3.736177 94 (E')--V 1.919165 3.410943 95 (E')--V 1.919165 3.410943 96 (A2')--V 1.952988 2.768136 97 (A1')--V 1.967579 3.750642 98 (E')--V 2.011913 3.290210 99 (E')--V 2.011913 3.290210 100 (E')--V 2.128354 4.265615 101 (E')--V 2.128354 4.265615 102 (A1')--V 2.141689 4.377439 103 (E")--V 2.300866 3.577492 104 (E")--V 2.300866 3.577492 105 (E')--V 2.420266 4.642697 106 (E')--V 2.420266 4.642697 107 (A1')--V 2.421231 3.828176 108 (E")--V 2.429691 3.675237 109 (E")--V 2.429691 3.675237 110 (A1")--V 2.515068 3.803820 111 (A1')--V 2.520901 4.102773 112 (E')--V 2.530416 4.406065 113 (E')--V 2.530416 4.406065 114 (A2")--V 2.580375 3.839443 115 (E')--V 2.647969 4.013340 116 (E')--V 2.647969 4.013340 117 (E')--V 2.671573 4.052746 118 (E')--V 2.671573 4.052746 119 (A2')--V 2.744194 4.880640 120 (A1')--V 2.749229 3.986858 121 (E')--V 2.836162 4.253163 122 (E')--V 2.836162 4.253163 123 (A2')--V 2.846638 4.518595 124 (A1')--V 2.892491 4.461201 125 (E')--V 2.962191 4.617134 126 (E')--V 2.962191 4.617134 127 (E')--V 3.215355 5.158794 128 (E')--V 3.215355 5.158794 129 (A1')--V 3.461125 5.333762 130 (E")--V 3.750515 8.891290 131 (E")--V 3.750515 8.891290 132 (A2")--V 3.801045 8.948091 133 (E')--V 4.472161 9.513292 134 (E')--V 4.472161 9.513292 135 (A1')--V 4.624528 9.477710 136 (A2')--V 4.637817 9.524900 137 (E')--V 4.829000 9.478122 138 (E')--V 4.829000 9.478122 139 (E')--V 14.699593 37.401921 140 (E')--V 14.699593 37.401921 141 (A1')--V 14.792036 37.467888 142 (A1')--V 35.484890 89.008113 143 (E')--V 35.597392 89.005360 144 (E')--V 35.597392 89.005360 Total kinetic energy from orbitals= 2.417226623911D+02 Exact polarizability: 66.389 0.000 66.386 0.000 0.000 34.159 Approx polarizability: 88.210 0.000 88.210 0.000 0.000 50.518 ******************************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: bor_freq_con Storage needed: 62868 in NPA, 83538 in NBO ( 917503184 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99934 -14.09987 2 N 1 S Val( 2S) 1.37217 -0.59566 3 N 1 S Ryd( 3S) 0.00040 1.42383 4 N 1 S Ryd( 4S) 0.00000 35.23018 5 N 1 px Val( 2p) 1.57890 -0.28223 6 N 1 px Ryd( 3p) 0.00031 1.25692 7 N 1 px Ryd( 4p) 0.00002 4.32254 8 N 1 py Val( 2p) 1.45695 -0.22651 9 N 1 py Ryd( 3p) 0.00267 1.23284 10 N 1 py Ryd( 4p) 0.00000 4.35974 11 N 1 pz Val( 2p) 1.63236 -0.23437 12 N 1 pz Ryd( 3p) 0.00005 0.70982 13 N 1 pz Ryd( 4p) 0.00000 3.74551 14 N 1 dxy Ryd( 3d) 0.00044 2.73927 15 N 1 dxz Ryd( 3d) 0.00003 2.24269 16 N 1 dyz Ryd( 3d) 0.00007 2.22775 17 N 1 dx2y2 Ryd( 3d) 0.00080 2.88356 18 N 1 dz2 Ryd( 3d) 0.00058 2.61691 19 H 2 S Val( 1S) 0.60186 0.11880 20 H 2 S Ryd( 2S) 0.00126 0.59331 21 H 2 S Ryd( 3S) 0.00034 2.01272 22 H 2 px Ryd( 2p) 0.00025 2.00887 23 H 2 py Ryd( 2p) 0.00049 2.67223 24 H 2 pz Ryd( 2p) 0.00052 1.58335 25 N 3 S Cor( 1S) 1.99934 -14.09987 26 N 3 S Val( 2S) 1.37217 -0.59566 27 N 3 S Ryd( 3S) 0.00040 1.42383 28 N 3 S Ryd( 4S) 0.00000 35.23018 29 N 3 px Val( 2p) 1.48744 -0.24044 30 N 3 px Ryd( 3p) 0.00208 1.23886 31 N 3 px Ryd( 4p) 0.00001 4.35044 32 N 3 py Val( 2p) 1.54841 -0.26830 33 N 3 py Ryd( 3p) 0.00090 1.25090 34 N 3 py Ryd( 4p) 0.00002 4.33184 35 N 3 pz Val( 2p) 1.63236 -0.23437 36 N 3 pz Ryd( 3p) 0.00005 0.70982 37 N 3 pz Ryd( 4p) 0.00000 3.74551 38 N 3 dxy Ryd( 3d) 0.00071 2.84749 39 N 3 dxz Ryd( 3d) 0.00006 2.23148 40 N 3 dyz Ryd( 3d) 0.00004 2.23896 41 N 3 dx2y2 Ryd( 3d) 0.00053 2.77534 42 N 3 dz2 Ryd( 3d) 0.00058 2.61691 43 H 4 S Val( 1S) 0.60186 0.11880 44 H 4 S Ryd( 2S) 0.00126 0.59331 45 H 4 S Ryd( 3S) 0.00034 2.01272 46 H 4 px Ryd( 2p) 0.00043 2.50639 47 H 4 py Ryd( 2p) 0.00031 2.17471 48 H 4 pz Ryd( 2p) 0.00052 1.58335 49 N 5 S Cor( 1S) 1.99934 -14.09987 50 N 5 S Val( 2S) 1.37217 -0.59566 51 N 5 S Ryd( 3S) 0.00040 1.42383 52 N 5 S Ryd( 4S) 0.00000 35.23018 53 N 5 px Val( 2p) 1.48744 -0.24044 54 N 5 px Ryd( 3p) 0.00208 1.23886 55 N 5 px Ryd( 4p) 0.00001 4.35044 56 N 5 py Val( 2p) 1.54841 -0.26830 57 N 5 py Ryd( 3p) 0.00090 1.25090 58 N 5 py Ryd( 4p) 0.00002 4.33184 59 N 5 pz Val( 2p) 1.63236 -0.23437 60 N 5 pz Ryd( 3p) 0.00005 0.70982 61 N 5 pz Ryd( 4p) 0.00000 3.74551 62 N 5 dxy Ryd( 3d) 0.00071 2.84749 63 N 5 dxz Ryd( 3d) 0.00006 2.23148 64 N 5 dyz Ryd( 3d) 0.00004 2.23896 65 N 5 dx2y2 Ryd( 3d) 0.00053 2.77534 66 N 5 dz2 Ryd( 3d) 0.00058 2.61691 67 H 6 S Val( 1S) 0.60186 0.11880 68 H 6 S Ryd( 2S) 0.00126 0.59331 69 H 6 S Ryd( 3S) 0.00034 2.01272 70 H 6 px Ryd( 2p) 0.00043 2.50639 71 H 6 py Ryd( 2p) 0.00031 2.17471 72 H 6 pz Ryd( 2p) 0.00052 1.58335 73 B 7 S Cor( 1S) 1.99919 -6.64911 74 B 7 S Val( 2S) 0.60041 0.10936 75 B 7 S Ryd( 3S) 0.00181 0.56031 76 B 7 S Ryd( 4S) 0.00005 13.25933 77 B 7 px Val( 2p) 0.70363 0.14209 78 B 7 px Ryd( 3p) 0.00412 1.24592 79 B 7 px Ryd( 4p) 0.00024 1.46974 80 B 7 py Val( 2p) 0.57575 0.15208 81 B 7 py Ryd( 3p) 0.00549 1.08492 82 B 7 py Ryd( 4p) 0.00030 1.48201 83 B 7 pz Val( 2p) 0.36389 0.00891 84 B 7 pz Ryd( 3p) 0.00106 0.74325 85 B 7 pz Ryd( 4p) 0.00035 1.33159 86 B 7 dxy Ryd( 3d) 0.00077 1.98038 87 B 7 dxz Ryd( 3d) 0.00072 1.09661 88 B 7 dyz Ryd( 3d) 0.00094 1.13405 89 B 7 dx2y2 Ryd( 3d) 0.00087 2.05550 90 B 7 dz2 Ryd( 3d) 0.00063 1.53933 91 H 8 S Val( 1S) 1.08862 -0.03722 92 H 8 S Ryd( 2S) 0.00034 0.48585 93 H 8 S Ryd( 3S) 0.00005 1.88344 94 H 8 px Ryd( 2p) 0.00069 2.38026 95 H 8 py Ryd( 2p) 0.00025 2.03934 96 H 8 pz Ryd( 2p) 0.00003 1.60197 97 B 9 S Cor( 1S) 1.99919 -6.64911 98 B 9 S Val( 2S) 0.60041 0.10936 99 B 9 S Ryd( 3S) 0.00181 0.56031 100 B 9 S Ryd( 4S) 0.00005 13.25933 101 B 9 px Val( 2p) 0.70363 0.14209 102 B 9 px Ryd( 3p) 0.00412 1.24592 103 B 9 px Ryd( 4p) 0.00024 1.46974 104 B 9 py Val( 2p) 0.57575 0.15208 105 B 9 py Ryd( 3p) 0.00549 1.08492 106 B 9 py Ryd( 4p) 0.00030 1.48201 107 B 9 pz Val( 2p) 0.36389 0.00891 108 B 9 pz Ryd( 3p) 0.00106 0.74325 109 B 9 pz Ryd( 4p) 0.00035 1.33159 110 B 9 dxy Ryd( 3d) 0.00077 1.98038 111 B 9 dxz Ryd( 3d) 0.00072 1.09661 112 B 9 dyz Ryd( 3d) 0.00094 1.13405 113 B 9 dx2y2 Ryd( 3d) 0.00087 2.05550 114 B 9 dz2 Ryd( 3d) 0.00063 1.53933 115 H 10 S Val( 1S) 1.08862 -0.03722 116 H 10 S Ryd( 2S) 0.00034 0.48585 117 H 10 S Ryd( 3S) 0.00005 1.88344 118 H 10 px Ryd( 2p) 0.00069 2.38026 119 H 10 py Ryd( 2p) 0.00025 2.03934 120 H 10 pz Ryd( 2p) 0.00003 1.60197 121 B 11 S Cor( 1S) 1.99919 -6.64911 122 B 11 S Val( 2S) 0.60041 0.10936 123 B 11 S Ryd( 3S) 0.00181 0.56031 124 B 11 S Ryd( 4S) 0.00005 13.25933 125 B 11 px Val( 2p) 0.51181 0.15708 126 B 11 px Ryd( 3p) 0.00617 1.00442 127 B 11 px Ryd( 4p) 0.00033 1.48815 128 B 11 py Val( 2p) 0.76757 0.13709 129 B 11 py Ryd( 3p) 0.00344 1.32642 130 B 11 py Ryd( 4p) 0.00021 1.46361 131 B 11 pz Val( 2p) 0.36389 0.00891 132 B 11 pz Ryd( 3p) 0.00106 0.74325 133 B 11 pz Ryd( 4p) 0.00035 1.33159 134 B 11 dxy Ryd( 3d) 0.00092 2.09306 135 B 11 dxz Ryd( 3d) 0.00105 1.15276 136 B 11 dyz Ryd( 3d) 0.00061 1.07790 137 B 11 dx2y2 Ryd( 3d) 0.00071 1.94281 138 B 11 dz2 Ryd( 3d) 0.00063 1.53933 139 H 12 S Val( 1S) 1.08862 -0.03722 140 H 12 S Ryd( 2S) 0.00034 0.48585 141 H 12 S Ryd( 3S) 0.00005 1.88344 142 H 12 px Ryd( 2p) 0.00004 1.86888 143 H 12 py Ryd( 2p) 0.00091 2.55073 144 H 12 pz Ryd( 2p) 0.00003 1.60197 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -1.04509 1.99934 6.04038 0.00537 8.04509 H 2 0.39528 0.00000 0.60186 0.00286 0.60472 N 3 -1.04509 1.99934 6.04038 0.00537 8.04509 H 4 0.39528 0.00000 0.60186 0.00286 0.60472 N 5 -1.04509 1.99934 6.04038 0.00537 8.04509 H 6 0.39528 0.00000 0.60186 0.00286 0.60472 B 7 0.73979 1.99919 2.24369 0.01733 4.26021 H 8 -0.08999 0.00000 1.08862 0.00137 1.08999 B 9 0.73979 1.99919 2.24369 0.01733 4.26021 H 10 -0.08999 0.00000 1.08862 0.00137 1.08999 B 11 0.73979 1.99919 2.24369 0.01733 4.26021 H 12 -0.08999 0.00000 1.08862 0.00137 1.08999 ======================================================================= * Total * 0.00000 11.99558 29.92362 0.08080 42.00000 Natural Population -------------------------------------------------------- Core 11.99558 ( 99.9632% of 12) Valence 29.92362 ( 99.7454% of 30) Natural Minimal Basis 41.91920 ( 99.8076% of 42) Natural Rydberg Basis 0.08080 ( 0.1924% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.37)2p( 4.67) H 2 1S( 0.60) N 3 [core]2S( 1.37)2p( 4.67) H 4 1S( 0.60) N 5 [core]2S( 1.37)2p( 4.67) H 6 1S( 0.60) B 7 [core]2S( 0.60)2p( 1.64)3p( 0.01) H 8 1S( 1.09) B 9 [core]2S( 0.60)2p( 1.64)3p( 0.01) H 10 1S( 1.09) B 11 [core]2S( 0.60)2p( 1.64)3p( 0.01) H 12 1S( 1.09) 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 40.71364 1.28636 6 12 0 3 3 3 0.03 2(2) 1.90 40.71364 1.28636 6 12 0 3 3 3 0.03 3(1) 1.80 41.28574 0.71426 6 15 0 0 0 3 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99558 ( 99.963% of 12) Valence Lewis 29.29015 ( 97.634% of 30) ================== ============================ Total Lewis 41.28574 ( 98.299% of 42) ----------------------------------------------------- Valence non-Lewis 0.67013 ( 1.596% of 42) Rydberg non-Lewis 0.04413 ( 0.105% of 42) ================== ============================ Total non-Lewis 0.71426 ( 1.701% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98561) BD ( 1) N 1 - H 2 ( 70.13%) 0.8375* N 1 s( 22.09%)p 3.53( 77.87%)d 0.00( 0.05%) -0.0003 0.4698 0.0127 0.0001 0.0000 0.0000 0.0000 0.8824 0.0097 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0178 -0.0119 ( 29.87%) 0.5465* H 2 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0024 0.0029 0.0000 -0.0251 0.0000 2. (1.98547) BD ( 1) N 1 - B 7 ( 75.74%) 0.8703* N 1 s( 38.90%)p 1.57( 61.07%)d 0.00( 0.03%) -0.0001 0.6237 -0.0045 0.0000 0.7070 0.0035 0.0000 -0.3322 0.0197 0.0000 0.0000 0.0000 0.0000 -0.0111 0.0000 0.0000 0.0071 -0.0117 ( 24.26%) 0.4926* B 7 s( 31.72%)p 2.15( 68.15%)d 0.00( 0.14%) -0.0001 0.5623 0.0310 0.0011 -0.7214 -0.0302 0.0130 0.3963 0.0547 0.0040 0.0000 0.0000 0.0000 -0.0225 0.0000 0.0000 0.0173 -0.0236 3. (1.98547) BD ( 1) N 1 - B 9 ( 75.74%) 0.8703* N 1 s( 38.90%)p 1.57( 61.07%)d 0.00( 0.03%) 0.0001 -0.6237 0.0045 0.0000 0.7070 0.0035 0.0000 0.3322 -0.0197 0.0000 0.0000 0.0000 0.0000 -0.0111 0.0000 0.0000 -0.0071 0.0117 ( 24.26%) 0.4926* B 9 s( 31.72%)p 2.15( 68.15%)d 0.00( 0.14%) 0.0001 -0.5623 -0.0310 -0.0011 -0.7214 -0.0302 0.0130 -0.3963 -0.0547 -0.0040 0.0000 0.0000 0.0000 -0.0225 0.0000 0.0000 -0.0173 0.0236 4. (1.82308) BD ( 2) N 1 - B 9 ( 88.43%) 0.9404* N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 -0.0003 0.0000 -0.0004 -0.0043 0.0000 0.0000 ( 11.57%) 0.3401* B 9 s( 0.00%)p 1.00( 99.64%)d 0.00( 0.36%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9966 -0.0489 0.0284 0.0000 0.0561 0.0202 0.0000 0.0000 5. (1.98561) BD ( 1) N 3 - H 4 ( 70.13%) 0.8375* N 3 s( 22.09%)p 3.53( 77.87%)d 0.00( 0.05%) -0.0003 0.4698 0.0127 0.0001 0.7642 0.0084 0.0005 -0.4412 -0.0049 -0.0003 0.0000 0.0000 0.0000 -0.0154 0.0000 0.0000 0.0089 -0.0119 ( 29.87%) 0.5465* H 4 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0024 0.0029 -0.0217 0.0125 0.0000 6. (1.98547) BD ( 1) N 3 - B 7 ( 75.74%) 0.8703* N 3 s( 38.90%)p 1.57( 61.07%)d 0.00( 0.03%) -0.0001 0.6237 -0.0045 0.0000 0.0658 0.0189 0.0000 0.7784 -0.0068 0.0000 0.0000 0.0000 0.0000 0.0006 0.0000 0.0000 -0.0131 -0.0117 ( 24.26%) 0.4926* B 7 s( 31.72%)p 2.15( 68.15%)d 0.00( 0.14%) -0.0001 0.5623 0.0310 0.0011 -0.0175 0.0323 0.0100 -0.8228 -0.0535 0.0093 0.0000 0.0000 0.0000 0.0037 0.0000 0.0000 -0.0281 -0.0236 7. (1.82308) BD ( 2) N 3 - B 7 ( 88.43%) 0.9404* N 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 -0.0003 0.0000 -0.0035 0.0025 0.0000 0.0000 ( 11.57%) 0.3401* B 7 s( 0.00%)p 1.00( 99.64%)d 0.00( 0.36%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9966 -0.0489 0.0284 0.0000 -0.0105 -0.0587 0.0000 0.0000 8. (1.98547) BD ( 1) N 3 - B 11 ( 75.74%) 0.8703* N 3 s( 38.90%)p 1.57( 61.07%)d 0.00( 0.03%) 0.0001 -0.6237 0.0045 0.0000 0.6412 -0.0153 0.0000 0.4462 0.0129 0.0000 0.0000 0.0000 0.0000 -0.0117 0.0000 0.0000 -0.0060 0.0117 ( 24.26%) 0.4926* B 11 s( 31.72%)p 2.15( 68.15%)d 0.00( 0.14%) 0.0001 -0.5623 -0.0310 -0.0011 -0.7038 -0.0625 0.0030 -0.4266 0.0012 0.0133 0.0000 0.0000 0.0000 -0.0262 0.0000 0.0000 -0.0108 0.0236 9. (1.98561) BD ( 1) N 5 - H 6 ( 70.13%) 0.8375* N 5 s( 22.09%)p 3.53( 77.87%)d 0.00( 0.05%) 0.0003 -0.4698 -0.0127 -0.0001 0.7642 0.0084 0.0005 0.4412 0.0049 0.0003 0.0000 0.0000 0.0000 -0.0154 0.0000 0.0000 -0.0089 0.0119 ( 29.87%) 0.5465* H 6 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0024 -0.0029 -0.0217 -0.0125 0.0000 10. (1.98547) BD ( 1) N 5 - B 9 ( 75.74%) 0.8703* N 5 s( 38.90%)p 1.57( 61.07%)d 0.00( 0.03%) -0.0001 0.6237 -0.0045 0.0000 -0.0658 -0.0189 0.0000 0.7784 -0.0068 0.0000 0.0000 0.0000 0.0000 -0.0006 0.0000 0.0000 -0.0131 -0.0117 ( 24.26%) 0.4926* B 9 s( 31.72%)p 2.15( 68.15%)d 0.00( 0.14%) -0.0001 0.5623 0.0310 0.0011 0.0175 -0.0323 -0.0100 -0.8228 -0.0535 0.0093 0.0000 0.0000 0.0000 -0.0037 0.0000 0.0000 -0.0281 -0.0236 11. (1.98547) BD ( 1) N 5 - B 11 ( 75.74%) 0.8703* N 5 s( 38.90%)p 1.57( 61.07%)d 0.00( 0.03%) -0.0001 0.6237 -0.0045 0.0000 0.6412 -0.0153 0.0000 -0.4462 -0.0129 0.0000 0.0000 0.0000 0.0000 -0.0117 0.0000 0.0000 0.0060 -0.0117 ( 24.26%) 0.4926* B 11 s( 31.72%)p 2.15( 68.15%)d 0.00( 0.14%) -0.0001 0.5623 0.0310 0.0011 -0.7038 -0.0625 0.0030 0.4266 -0.0012 -0.0133 0.0000 0.0000 0.0000 -0.0262 0.0000 0.0000 0.0108 -0.0236 12. (1.82308) BD ( 2) N 5 - B 11 ( 88.43%) 0.9404* N 5 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 -0.0003 0.0000 0.0039 0.0018 0.0000 0.0000 ( 11.57%) 0.3401* B 11 s( 0.00%)p 1.00( 99.64%)d 0.00( 0.36%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9966 -0.0489 0.0284 0.0000 -0.0456 0.0384 0.0000 0.0000 13. (1.98376) BD ( 1) B 7 - H 8 ( 45.23%) 0.6726* B 7 s( 36.64%)p 1.73( 63.32%)d 0.00( 0.04%) -0.0007 0.6047 -0.0281 -0.0001 0.6886 -0.0273 -0.0004 0.3976 -0.0158 -0.0002 0.0000 0.0000 0.0000 0.0133 0.0000 0.0000 0.0077 -0.0110 ( 54.77%) 0.7400* H 8 s( 99.92%)p 0.00( 0.08%) 0.9996 0.0002 -0.0001 -0.0243 -0.0140 0.0000 14. (1.98376) BD ( 1) B 9 - H 10 ( 45.23%) 0.6726* B 9 s( 36.64%)p 1.73( 63.32%)d 0.00( 0.04%) -0.0007 0.6047 -0.0281 -0.0001 -0.6886 0.0273 0.0004 0.3976 -0.0158 -0.0002 0.0000 0.0000 0.0000 -0.0133 0.0000 0.0000 0.0077 -0.0110 ( 54.77%) 0.7400* H 10 s( 99.92%)p 0.00( 0.08%) 0.9996 0.0002 -0.0001 0.0243 -0.0140 0.0000 15. (1.98376) BD ( 1) B 11 - H 12 ( 45.23%) 0.6726* B 11 s( 36.64%)p 1.73( 63.32%)d 0.00( 0.04%) -0.0007 0.6047 -0.0281 -0.0001 0.0000 0.0000 0.0000 -0.7951 0.0316 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0153 -0.0110 ( 54.77%) 0.7400* H 12 s( 99.92%)p 0.00( 0.08%) 0.9996 0.0002 -0.0001 0.0000 0.0281 0.0000 16. (1.99934) CR ( 1) N 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99934) CR ( 1) N 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99934) CR ( 1) N 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0002 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99919) CR ( 1) B 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0005 0.0000 0.0000 0.0004 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. (1.99919) CR ( 1) B 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0005 0.0000 0.0000 -0.0004 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 21. (1.99919) CR ( 1) B 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00167) RY*( 1) N 1 s( 1.14%)p76.29( 87.09%)d10.31( 11.77%) 0.0000 0.0278 0.1024 0.0127 0.0000 0.0000 0.0000 -0.0126 -0.9330 0.0153 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3426 0.0181 23. (0.00028) RY*( 2) N 1 s( 0.00%)p 1.00( 96.61%)d 0.04( 3.39%) 0.0000 0.0000 0.0000 0.0000 -0.0078 0.9806 0.0668 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1841 0.0000 0.0000 0.0000 0.0000 24. (0.00010) RY*( 3) N 1 s( 90.20%)p 0.00( 0.14%)d 0.11( 9.66%) 0.0000 -0.0014 0.9492 -0.0315 0.0000 0.0000 0.0000 -0.0075 -0.0089 0.0354 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3056 -0.0570 25. (0.00009) RY*( 4) N 1 s( 0.00%)p 1.00( 53.53%)d 0.87( 46.47%) 26. (0.00006) RY*( 5) N 1 s( 0.00%)p 1.00( 19.64%)d 4.09( 80.36%) 27. (0.00003) RY*( 6) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 28. (0.00003) RY*( 7) N 1 s( 8.07%)p 1.64( 13.19%)d 9.76( 78.74%) 29. (0.00001) RY*( 8) N 1 s( 0.00%)p 1.00( 83.78%)d 0.19( 16.22%) 30. (0.00000) RY*( 9) N 1 s( 0.01%)p 1.00( 99.20%)d 0.01( 0.79%) 31. (0.00001) RY*(10) N 1 s( 0.74%)p 0.43( 0.32%)d99.99( 98.94%) 32. (0.00000) RY*(11) N 1 s( 0.00%)p 1.00( 46.75%)d 1.14( 53.25%) 33. (0.00000) RY*(12) N 1 s( 0.00%)p 1.00( 99.73%)d 0.00( 0.27%) 34. (0.00000) RY*(13) N 1 s( 99.95%)p 0.00( 0.04%)d 0.00( 0.01%) 35. (0.00132) RY*( 1) H 2 s( 95.69%)p 0.05( 4.31%) 0.0028 0.9782 0.0084 0.0000 0.2076 0.0000 36. (0.00052) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 37. (0.00034) RY*( 3) H 2 s( 99.72%)p 0.00( 0.28%) -0.0015 -0.0198 0.9984 0.0000 0.0530 0.0000 38. (0.00025) RY*( 4) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 39. (0.00002) RY*( 5) H 2 s( 4.65%)p20.49( 95.35%) 40. (0.00167) RY*( 1) N 3 s( 1.14%)p76.29( 87.09%)d10.31( 11.77%) 0.0000 0.0278 0.1024 0.0127 -0.0109 -0.8080 0.0133 0.0063 0.4665 -0.0077 0.0000 0.0000 0.0000 -0.2967 0.0000 0.0000 0.1713 0.0181 41. (0.00028) RY*( 2) N 3 s( 0.00%)p 1.00( 96.61%)d 0.04( 3.39%) 0.0000 0.0000 0.0000 0.0000 -0.0039 0.4903 0.0334 -0.0067 0.8492 0.0579 0.0000 0.0000 0.0000 -0.0921 0.0000 0.0000 -0.1594 0.0000 42. (0.00010) RY*( 3) N 3 s( 90.20%)p 0.00( 0.14%)d 0.11( 9.66%) 0.0000 -0.0014 0.9492 -0.0315 -0.0065 -0.0077 0.0307 0.0037 0.0045 -0.0177 0.0000 0.0000 0.0000 0.2647 0.0000 0.0000 -0.1528 -0.0570 43. (0.00009) RY*( 4) N 3 s( 0.00%)p 1.00( 53.53%)d 0.87( 46.47%) 44. (0.00006) RY*( 5) N 3 s( 0.00%)p 1.00( 19.64%)d 4.09( 80.36%) 45. (0.00003) RY*( 6) N 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 46. (0.00003) RY*( 7) N 3 s( 8.07%)p 1.64( 13.19%)d 9.76( 78.74%) 47. (0.00001) RY*( 8) N 3 s( 0.00%)p 1.00( 87.95%)d 0.14( 12.04%) 48. (0.00001) RY*( 9) N 3 s( 0.74%)p 0.43( 0.32%)d99.99( 98.94%) 49. (0.00000) RY*(10) N 3 s( 0.00%)p 1.00( 46.70%)d 1.14( 53.30%) 50. (0.00000) RY*(11) N 3 s( 0.00%)p 1.00( 99.77%)d 0.00( 0.23%) 51. (0.00000) RY*(12) N 3 s( 0.00%)p 1.00( 95.03%)d 0.05( 4.97%) 52. (0.00000) RY*(13) N 3 s( 99.95%)p 0.00( 0.04%)d 0.00( 0.01%) 53. (0.00132) RY*( 1) H 4 s( 95.69%)p 0.05( 4.31%) 0.0028 0.9782 0.0084 0.1798 -0.1038 0.0000 54. (0.00052) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 55. (0.00034) RY*( 3) H 4 s( 99.72%)p 0.00( 0.28%) -0.0015 -0.0198 0.9984 0.0459 -0.0265 0.0000 56. (0.00025) RY*( 4) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.5000 0.8660 0.0000 57. (0.00002) RY*( 5) H 4 s( 4.65%)p20.49( 95.35%) 58. (0.00167) RY*( 1) N 5 s( 1.14%)p76.29( 87.09%)d10.31( 11.77%) 0.0000 0.0278 0.1024 0.0127 0.0109 0.8080 -0.0133 0.0063 0.4665 -0.0077 0.0000 0.0000 0.0000 0.2967 0.0000 0.0000 0.1713 0.0181 59. (0.00028) RY*( 2) N 5 s( 0.00%)p 1.00( 96.61%)d 0.04( 3.39%) 0.0000 0.0000 0.0000 0.0000 0.0039 -0.4903 -0.0334 -0.0067 0.8492 0.0579 0.0000 0.0000 0.0000 0.0921 0.0000 0.0000 -0.1594 0.0000 60. (0.00010) RY*( 3) N 5 s( 90.20%)p 0.00( 0.14%)d 0.11( 9.66%) 0.0000 -0.0014 0.9492 -0.0315 0.0065 0.0077 -0.0307 0.0037 0.0045 -0.0177 0.0000 0.0000 0.0000 -0.2647 0.0000 0.0000 -0.1528 -0.0570 61. (0.00009) RY*( 4) N 5 s( 0.00%)p 1.00( 53.53%)d 0.87( 46.47%) 62. (0.00006) RY*( 5) N 5 s( 0.00%)p 1.00( 19.64%)d 4.09( 80.36%) 63. (0.00003) RY*( 6) N 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 64. (0.00003) RY*( 7) N 5 s( 8.07%)p 1.64( 13.19%)d 9.76( 78.74%) 65. (0.00001) RY*( 8) N 5 s( 0.00%)p 1.00( 87.95%)d 0.14( 12.04%) 66. (0.00001) RY*( 9) N 5 s( 0.74%)p 0.43( 0.32%)d99.99( 98.94%) 67. (0.00000) RY*(10) N 5 s( 0.00%)p 1.00( 46.70%)d 1.14( 53.30%) 68. (0.00000) RY*(11) N 5 s( 0.00%)p 1.00( 99.77%)d 0.00( 0.23%) 69. (0.00000) RY*(12) N 5 s( 0.00%)p 1.00( 95.03%)d 0.05( 4.97%) 70. (0.00000) RY*(13) N 5 s( 99.95%)p 0.00( 0.04%)d 0.00( 0.01%) 71. (0.00132) RY*( 1) H 6 s( 95.69%)p 0.05( 4.31%) 0.0028 0.9782 0.0084 -0.1798 -0.1038 0.0000 72. (0.00052) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 73. (0.00034) RY*( 3) H 6 s( 99.72%)p 0.00( 0.28%) -0.0015 -0.0198 0.9984 -0.0459 -0.0265 0.0000 74. (0.00025) RY*( 4) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.5000 0.8660 0.0000 75. (0.00002) RY*( 5) H 6 s( 4.65%)p20.49( 95.35%) 76. (0.00356) RY*( 1) B 7 s( 0.00%)p 1.00( 99.80%)d 0.00( 0.20%) 0.0000 0.0000 0.0000 0.0000 0.0410 -0.4784 -0.1375 -0.0711 0.8287 0.2381 0.0000 0.0000 0.0000 0.0224 0.0000 0.0000 -0.0388 0.0000 77. (0.00317) RY*( 2) B 7 s( 1.30%)p65.56( 85.34%)d10.26( 13.36%) 0.0000 0.0137 0.1072 -0.0366 0.0322 0.7994 0.0050 0.0186 0.4615 0.0029 0.0000 0.0000 0.0000 -0.3164 0.0000 0.0000 -0.1827 0.0109 78. (0.00181) RY*( 3) B 7 s( 0.00%)p 1.00( 0.27%)d99.99( 99.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0449 -0.0234 0.0127 0.0000 -0.4812 0.8750 0.0000 0.0000 79. (0.00030) RY*( 4) B 7 s( 87.12%)p 0.04( 3.84%)d 0.10( 9.04%) 0.0000 -0.0277 0.9323 0.0355 0.0412 -0.1641 -0.0125 0.0238 -0.0947 -0.0072 0.0000 0.0000 0.0000 -0.1832 0.0000 0.0000 -0.1058 -0.2137 80. (0.00026) RY*( 5) B 7 s( 0.00%)p 1.00( 53.40%)d 0.87( 46.60%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0166 0.6430 -0.3468 0.0000 -0.6070 -0.3124 0.0000 0.0000 81. (0.00023) RY*( 6) B 7 s( 0.00%)p 1.00( 0.41%)d99.99( 99.59%) 0.0000 0.0000 0.0000 0.0000 0.0207 -0.0236 0.0070 -0.0359 0.0409 -0.0121 0.0000 0.0000 0.0000 -0.4990 0.0000 0.0000 0.8642 0.0000 82. (0.00009) RY*( 7) B 7 s( 56.56%)p 0.47( 26.47%)d 0.30( 16.97%) 83. (0.00003) RY*( 8) B 7 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 84. (0.00001) RY*( 9) B 7 s( 23.74%)p 0.42( 10.00%)d 2.79( 66.26%) 85. (0.00000) RY*(10) B 7 s( 0.00%)p 1.00( 46.68%)d 1.14( 53.32%) 86. (0.00000) RY*(11) B 7 s( 17.95%)p 4.16( 74.60%)d 0.41( 7.45%) 87. (0.00000) RY*(12) B 7 s( 0.00%)p 1.00(100.00%) 88. (0.00000) RY*(13) B 7 s( 13.24%)p 0.00( 0.00%)d 6.55( 86.75%) 89. (0.00035) RY*( 1) H 8 s( 97.35%)p 0.03( 2.65%) 0.0044 0.9865 -0.0203 0.1409 0.0814 0.0000 90. (0.00008) RY*( 2) H 8 s( 62.36%)p 0.60( 37.64%) 91. (0.00004) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 92. (0.00003) RY*( 4) H 8 s( 0.00%)p 1.00(100.00%) 93. (0.00000) RY*( 5) H 8 s( 40.37%)p 1.48( 59.63%) 94. (0.00356) RY*( 1) B 9 s( 0.00%)p 1.00( 99.80%)d 0.00( 0.20%) 0.0000 0.0000 0.0000 0.0000 -0.0410 0.4784 0.1375 -0.0711 0.8287 0.2381 0.0000 0.0000 0.0000 -0.0224 0.0000 0.0000 -0.0388 0.0000 95. (0.00317) RY*( 2) B 9 s( 1.30%)p65.56( 85.34%)d10.26( 13.36%) 0.0000 0.0137 0.1072 -0.0366 -0.0322 -0.7994 -0.0050 0.0186 0.4615 0.0029 0.0000 0.0000 0.0000 0.3164 0.0000 0.0000 -0.1827 0.0109 96. (0.00181) RY*( 3) B 9 s( 0.00%)p 1.00( 0.27%)d99.99( 99.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0449 0.0234 -0.0127 0.0000 0.5172 0.8543 0.0000 0.0000 97. (0.00030) RY*( 4) B 9 s( 87.12%)p 0.04( 3.84%)d 0.10( 9.04%) 0.0000 -0.0277 0.9323 0.0355 -0.0412 0.1641 0.0125 0.0238 -0.0947 -0.0072 0.0000 0.0000 0.0000 0.1832 0.0000 0.0000 -0.1058 -0.2137 98. (0.00026) RY*( 5) B 9 s( 0.00%)p 1.00( 53.40%)d 0.87( 46.60%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0166 0.6430 -0.3468 0.0000 0.5740 -0.3694 0.0000 0.0000 99. (0.00023) RY*( 6) B 9 s( 0.00%)p 1.00( 0.41%)d99.99( 99.59%) 0.0000 0.0000 0.0000 0.0000 -0.0207 0.0236 -0.0070 -0.0359 0.0409 -0.0121 0.0000 0.0000 0.0000 0.4990 0.0000 0.0000 0.8642 0.0000 100. (0.00009) RY*( 7) B 9 s( 56.56%)p 0.47( 26.47%)d 0.30( 16.97%) 101. (0.00003) RY*( 8) B 9 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 102. (0.00001) RY*( 9) B 9 s( 23.74%)p 0.42( 10.00%)d 2.79( 66.26%) 103. (0.00000) RY*(10) B 9 s( 17.95%)p 4.16( 74.60%)d 0.41( 7.45%) 104. (0.00000) RY*(11) B 9 s( 0.00%)p 1.00( 97.11%)d 0.03( 2.89%) 105. (0.00000) RY*(12) B 9 s( 0.00%)p 1.00( 49.57%)d 1.02( 50.43%) 106. (0.00000) RY*(13) B 9 s( 13.24%)p 0.00( 0.00%)d 6.55( 86.75%) 107. (0.00035) RY*( 1) H 10 s( 97.35%)p 0.03( 2.65%) 0.0044 0.9865 -0.0203 -0.1409 0.0814 0.0000 108. (0.00008) RY*( 2) H 10 s( 62.36%)p 0.60( 37.64%) 109. (0.00004) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 110. (0.00003) RY*( 4) H 10 s( 0.00%)p 1.00(100.00%) 111. (0.00000) RY*( 5) H 10 s( 40.37%)p 1.48( 59.63%) 112. (0.00356) RY*( 1) B 11 s( 0.00%)p 1.00( 99.80%)d 0.00( 0.20%) 0.0000 0.0000 0.0000 0.0000 -0.0821 0.9569 0.2750 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0448 0.0000 0.0000 0.0000 0.0000 113. (0.00317) RY*( 2) B 11 s( 1.30%)p65.56( 85.34%)d10.26( 13.36%) 0.0000 0.0137 0.1072 -0.0366 0.0000 0.0000 0.0000 -0.0372 -0.9230 -0.0058 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3653 0.0109 114. (0.00181) RY*( 3) B 11 s( 0.00%)p 1.00( 0.27%)d99.99( 99.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0449 -0.0234 0.0127 0.0000 0.9984 -0.0207 0.0000 0.0000 115. (0.00030) RY*( 4) B 11 s( 87.12%)p 0.04( 3.84%)d 0.10( 9.04%) 0.0000 -0.0277 0.9323 0.0355 0.0000 0.0000 0.0000 -0.0476 0.1895 0.0144 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2115 -0.2137 116. (0.00026) RY*( 5) B 11 s( 0.00%)p 1.00( 53.40%)d 0.87( 46.60%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0166 0.6430 -0.3468 0.0000 0.0329 0.6818 0.0000 0.0000 117. (0.00023) RY*( 6) B 11 s( 0.00%)p 1.00( 0.41%)d99.99( 99.59%) 0.0000 0.0000 0.0000 0.0000 -0.0414 0.0472 -0.0140 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9979 0.0000 0.0000 0.0000 0.0000 118. (0.00009) RY*( 7) B 11 s( 56.56%)p 0.47( 26.47%)d 0.30( 16.97%) 119. (0.00003) RY*( 8) B 11 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 120. (0.00001) RY*( 9) B 11 s( 8.57%)p 2.53( 21.70%)d 8.14( 69.74%) 121. (0.00000) RY*(10) B 11 s( 0.00%)p 1.00(100.00%) 122. (0.00000) RY*(11) B 11 s( 0.00%)p 1.00( 46.68%)d 1.14( 53.32%) 123. (0.00000) RY*(12) B 11 s( 36.49%)p 1.68( 61.30%)d 0.06( 2.21%) 124. (0.00000) RY*(13) B 11 s( 9.88%)p 0.16( 1.61%)d 8.95( 88.51%) 125. (0.00035) RY*( 1) H 12 s( 97.35%)p 0.03( 2.65%) 0.0044 0.9865 -0.0203 0.0000 -0.1627 0.0000 126. (0.00008) RY*( 2) H 12 s( 62.36%)p 0.60( 37.64%) 127. (0.00004) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 128. (0.00003) RY*( 4) H 12 s( 0.00%)p 1.00(100.00%) 129. (0.00000) RY*( 5) H 12 s( 40.37%)p 1.48( 59.63%) 130. (0.01321) BD*( 1) N 1 - H 2 ( 29.87%) 0.5465* N 1 s( 22.09%)p 3.53( 77.87%)d 0.00( 0.05%) 0.0003 -0.4698 -0.0127 -0.0001 0.0000 0.0000 0.0000 -0.8824 -0.0097 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0178 0.0119 ( 70.13%) -0.8375* H 2 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0024 -0.0029 0.0000 0.0251 0.0000 131. (0.01464) BD*( 1) N 1 - B 7 ( 24.26%) 0.4926* N 1 s( 38.90%)p 1.57( 61.07%)d 0.00( 0.03%) 0.0001 -0.6237 0.0045 0.0000 -0.7070 -0.0035 0.0000 0.3322 -0.0197 0.0000 0.0000 0.0000 0.0000 0.0111 0.0000 0.0000 -0.0071 0.0117 ( 75.74%) -0.8703* B 7 s( 31.72%)p 2.15( 68.15%)d 0.00( 0.14%) 0.0001 -0.5623 -0.0310 -0.0011 0.7214 0.0302 -0.0130 -0.3963 -0.0547 -0.0040 0.0000 0.0000 0.0000 0.0225 0.0000 0.0000 -0.0173 0.0236 132. (0.01464) BD*( 1) N 1 - B 9 ( 24.26%) 0.4926* N 1 s( 38.90%)p 1.57( 61.07%)d 0.00( 0.03%) -0.0001 0.6237 -0.0045 0.0000 -0.7070 -0.0035 0.0000 -0.3322 0.0197 0.0000 0.0000 0.0000 0.0000 0.0111 0.0000 0.0000 0.0071 -0.0117 ( 75.74%) -0.8703* B 9 s( 31.72%)p 2.15( 68.15%)d 0.00( 0.14%) -0.0001 0.5623 0.0310 0.0011 0.7214 0.0302 -0.0130 0.3963 0.0547 0.0040 0.0000 0.0000 0.0000 0.0225 0.0000 0.0000 0.0173 -0.0236 133. (0.17418) BD*( 2) N 1 - B 9 ( 11.57%) 0.3401* N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0003 0.0003 0.0000 0.0004 0.0043 0.0000 0.0000 ( 88.43%) -0.9404* B 9 s( 0.00%)p 1.00( 99.64%)d 0.00( 0.36%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9966 0.0489 -0.0284 0.0000 -0.0561 -0.0202 0.0000 0.0000 134. (0.01321) BD*( 1) N 3 - H 4 ( 29.87%) 0.5465* N 3 s( 22.09%)p 3.53( 77.87%)d 0.00( 0.05%) 0.0003 -0.4698 -0.0127 -0.0001 -0.7642 -0.0084 -0.0005 0.4412 0.0049 0.0003 0.0000 0.0000 0.0000 0.0154 0.0000 0.0000 -0.0089 0.0119 ( 70.13%) -0.8375* H 4 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0024 -0.0029 0.0217 -0.0125 0.0000 135. (0.01464) BD*( 1) N 3 - B 7 ( 24.26%) 0.4926* N 3 s( 38.90%)p 1.57( 61.07%)d 0.00( 0.03%) 0.0001 -0.6237 0.0045 0.0000 -0.0658 -0.0189 0.0000 -0.7784 0.0068 0.0000 0.0000 0.0000 0.0000 -0.0006 0.0000 0.0000 0.0131 0.0117 ( 75.74%) -0.8703* B 7 s( 31.72%)p 2.15( 68.15%)d 0.00( 0.14%) 0.0001 -0.5623 -0.0310 -0.0011 0.0175 -0.0323 -0.0100 0.8228 0.0535 -0.0093 0.0000 0.0000 0.0000 -0.0037 0.0000 0.0000 0.0281 0.0236 136. (0.17418) BD*( 2) N 3 - B 7 ( 11.57%) 0.3401* N 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0003 0.0003 0.0000 0.0035 -0.0025 0.0000 0.0000 ( 88.43%) -0.9404* B 7 s( 0.00%)p 1.00( 99.64%)d 0.00( 0.36%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9966 0.0489 -0.0284 0.0000 0.0105 0.0587 0.0000 0.0000 137. (0.01464) BD*( 1) N 3 - B 11 ( 24.26%) 0.4926* N 3 s( 38.90%)p 1.57( 61.07%)d 0.00( 0.03%) -0.0001 0.6237 -0.0045 0.0000 -0.6412 0.0153 0.0000 -0.4462 -0.0129 0.0000 0.0000 0.0000 0.0000 0.0117 0.0000 0.0000 0.0060 -0.0117 ( 75.74%) -0.8703* B 11 s( 31.72%)p 2.15( 68.15%)d 0.00( 0.14%) -0.0001 0.5623 0.0310 0.0011 0.7038 0.0625 -0.0030 0.4266 -0.0012 -0.0133 0.0000 0.0000 0.0000 0.0262 0.0000 0.0000 0.0108 -0.0236 138. (0.01321) BD*( 1) N 5 - H 6 ( 29.87%) 0.5465* N 5 s( 22.09%)p 3.53( 77.87%)d 0.00( 0.05%) -0.0003 0.4698 0.0127 0.0001 -0.7642 -0.0084 -0.0005 -0.4412 -0.0049 -0.0003 0.0000 0.0000 0.0000 0.0154 0.0000 0.0000 0.0089 -0.0119 ( 70.13%) -0.8375* H 6 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0024 0.0029 0.0217 0.0125 0.0000 139. (0.01464) BD*( 1) N 5 - B 9 ( 24.26%) 0.4926* N 5 s( 38.90%)p 1.57( 61.07%)d 0.00( 0.03%) 0.0001 -0.6237 0.0045 0.0000 0.0658 0.0189 0.0000 -0.7784 0.0068 0.0000 0.0000 0.0000 0.0000 0.0006 0.0000 0.0000 0.0131 0.0117 ( 75.74%) -0.8703* B 9 s( 31.72%)p 2.15( 68.15%)d 0.00( 0.14%) 0.0001 -0.5623 -0.0310 -0.0011 -0.0175 0.0323 0.0100 0.8228 0.0535 -0.0093 0.0000 0.0000 0.0000 0.0037 0.0000 0.0000 0.0281 0.0236 140. (0.01464) BD*( 1) N 5 - B 11 ( 24.26%) 0.4926* N 5 s( 38.90%)p 1.57( 61.07%)d 0.00( 0.03%) 0.0001 -0.6237 0.0045 0.0000 -0.6412 0.0153 0.0000 0.4462 0.0129 0.0000 0.0000 0.0000 0.0000 0.0117 0.0000 0.0000 -0.0060 0.0117 ( 75.74%) -0.8703* B 11 s( 31.72%)p 2.15( 68.15%)d 0.00( 0.14%) 0.0001 -0.5623 -0.0310 -0.0011 0.7038 0.0625 -0.0030 -0.4266 0.0012 0.0133 0.0000 0.0000 0.0000 0.0262 0.0000 0.0000 -0.0108 0.0236 141. (0.17418) BD*( 2) N 5 - B 11 ( 11.57%) 0.3401* N 5 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0003 0.0003 0.0000 -0.0039 -0.0018 0.0000 0.0000 ( 88.43%) -0.9404* B 11 s( 0.00%)p 1.00( 99.64%)d 0.00( 0.36%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9966 0.0489 -0.0284 0.0000 0.0456 -0.0384 0.0000 0.0000 142. (0.00672) BD*( 1) B 7 - H 8 ( 54.77%) 0.7400* B 7 s( 36.64%)p 1.73( 63.32%)d 0.00( 0.04%) -0.0007 0.6047 -0.0281 -0.0001 0.6886 -0.0273 -0.0004 0.3976 -0.0158 -0.0002 0.0000 0.0000 0.0000 0.0133 0.0000 0.0000 0.0077 -0.0110 ( 45.23%) -0.6726* H 8 s( 99.92%)p 0.00( 0.08%) 0.9996 0.0002 -0.0001 -0.0243 -0.0140 0.0000 143. (0.00672) BD*( 1) B 9 - H 10 ( 54.77%) 0.7400* B 9 s( 36.64%)p 1.73( 63.32%)d 0.00( 0.04%) -0.0007 0.6047 -0.0281 -0.0001 -0.6886 0.0273 0.0004 0.3976 -0.0158 -0.0002 0.0000 0.0000 0.0000 -0.0133 0.0000 0.0000 0.0077 -0.0110 ( 45.23%) -0.6726* H 10 s( 99.92%)p 0.00( 0.08%) 0.9996 0.0002 -0.0001 0.0243 -0.0140 0.0000 144. (0.00672) BD*( 1) B 11 - H 12 ( 54.77%) 0.7400* B 11 s( 36.64%)p 1.73( 63.32%)d 0.00( 0.04%) -0.0007 0.6047 -0.0281 -0.0001 0.0000 0.0000 0.0000 -0.7951 0.0316 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0153 -0.0110 ( 45.23%) -0.6726* H 12 s( 99.92%)p 0.00( 0.08%) 0.9996 0.0002 -0.0001 0.0000 0.0281 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 2. BD ( 1) N 1 - B 7 90.0 331.5 90.0 336.3 4.8 90.0 148.4 3.1 3. BD ( 1) N 1 - B 9 90.0 208.5 90.0 203.7 4.8 90.0 31.6 3.1 4. BD ( 2) N 1 - B 9 90.0 208.5 0.0 0.0 90.0 0.0 0.0 90.0 6. BD ( 1) N 3 - B 7 90.0 88.5 90.0 83.7 4.8 90.0 271.6 3.1 7. BD ( 2) N 3 - B 7 90.0 88.5 0.0 0.0 90.0 0.0 0.0 90.0 8. BD ( 1) N 3 - B 11 90.0 211.5 90.0 216.3 4.8 90.0 28.4 3.1 10. BD ( 1) N 5 - B 9 90.0 91.5 90.0 96.3 4.8 90.0 268.4 3.1 11. BD ( 1) N 5 - B 11 90.0 328.5 90.0 323.7 4.8 90.0 151.6 3.1 12. BD ( 2) N 5 - B 11 90.0 328.5 0.0 0.0 90.0 0.0 0.0 90.0 133. BD*( 2) N 1 - B 9 90.0 208.5 0.0 0.0 90.0 0.0 0.0 90.0 136. BD*( 2) N 3 - B 7 90.0 88.5 0.0 0.0 90.0 0.0 0.0 90.0 141. BD*( 2) N 5 - B 11 90.0 328.5 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) N 1 - H 2 / 76. RY*( 1) B 7 0.52 2.01 0.029 1. BD ( 1) N 1 - H 2 / 77. RY*( 2) B 7 1.29 1.99 0.045 1. BD ( 1) N 1 - H 2 / 94. RY*( 1) B 9 0.52 2.01 0.029 1. BD ( 1) N 1 - H 2 / 95. RY*( 2) B 9 1.29 1.99 0.045 1. BD ( 1) N 1 - H 2 /131. BD*( 1) N 1 - B 7 0.95 1.12 0.029 1. BD ( 1) N 1 - H 2 /132. BD*( 1) N 1 - B 9 0.95 1.12 0.029 1. BD ( 1) N 1 - H 2 /135. BD*( 1) N 3 - B 7 1.26 1.12 0.034 1. BD ( 1) N 1 - H 2 /139. BD*( 1) N 5 - B 9 1.26 1.12 0.034 2. BD ( 1) N 1 - B 7 / 35. RY*( 1) H 2 1.18 1.42 0.037 2. BD ( 1) N 1 - B 7 / 94. RY*( 1) B 9 2.44 2.09 0.064 2. BD ( 1) N 1 - B 7 /130. BD*( 1) N 1 - H 2 1.38 1.16 0.036 2. BD ( 1) N 1 - B 7 /132. BD*( 1) N 1 - B 9 4.01 1.20 0.062 2. BD ( 1) N 1 - B 7 /134. BD*( 1) N 3 - H 4 1.63 1.16 0.039 2. BD ( 1) N 1 - B 7 /139. BD*( 1) N 5 - B 9 0.69 1.20 0.026 2. BD ( 1) N 1 - B 7 /143. BD*( 1) B 9 - H 10 1.16 1.13 0.032 3. BD ( 1) N 1 - B 9 / 35. RY*( 1) H 2 1.18 1.42 0.037 3. BD ( 1) N 1 - B 9 / 76. RY*( 1) B 7 2.44 2.09 0.064 3. BD ( 1) N 1 - B 9 /130. BD*( 1) N 1 - H 2 1.38 1.16 0.036 3. BD ( 1) N 1 - B 9 /131. BD*( 1) N 1 - B 7 4.01 1.20 0.062 3. BD ( 1) N 1 - B 9 /135. BD*( 1) N 3 - B 7 0.69 1.20 0.026 3. BD ( 1) N 1 - B 9 /138. BD*( 1) N 5 - H 6 1.63 1.16 0.039 3. BD ( 1) N 1 - B 9 /142. BD*( 1) B 7 - H 8 1.16 1.13 0.032 4. BD ( 2) N 1 - B 9 / 36. RY*( 2) H 2 0.78 1.86 0.036 4. BD ( 2) N 1 - B 9 / 78. RY*( 3) B 7 0.73 1.43 0.030 4. BD ( 2) N 1 - B 9 / 80. RY*( 5) B 7 1.16 0.92 0.031 4. BD ( 2) N 1 - B 9 /133. BD*( 2) N 1 - B 9 0.72 0.33 0.014 4. BD ( 2) N 1 - B 9 /136. BD*( 2) N 3 - B 7 37.13 0.33 0.099 5. BD ( 1) N 3 - H 4 / 76. RY*( 1) B 7 0.52 2.01 0.029 5. BD ( 1) N 3 - H 4 / 77. RY*( 2) B 7 1.29 1.99 0.045 5. BD ( 1) N 3 - H 4 /112. RY*( 1) B 11 0.52 2.01 0.029 5. BD ( 1) N 3 - H 4 /113. RY*( 2) B 11 1.29 1.99 0.045 5. BD ( 1) N 3 - H 4 /131. BD*( 1) N 1 - B 7 1.26 1.12 0.034 5. BD ( 1) N 3 - H 4 /135. BD*( 1) N 3 - B 7 0.95 1.12 0.029 5. BD ( 1) N 3 - H 4 /137. BD*( 1) N 3 - B 11 0.95 1.12 0.029 5. BD ( 1) N 3 - H 4 /140. BD*( 1) N 5 - B 11 1.26 1.12 0.034 6. BD ( 1) N 3 - B 7 / 53. RY*( 1) H 4 1.18 1.42 0.037 6. BD ( 1) N 3 - B 7 /112. RY*( 1) B 11 2.44 2.09 0.064 6. BD ( 1) N 3 - B 7 /130. BD*( 1) N 1 - H 2 1.63 1.16 0.039 6. BD ( 1) N 3 - B 7 /134. BD*( 1) N 3 - H 4 1.38 1.16 0.036 6. BD ( 1) N 3 - B 7 /137. BD*( 1) N 3 - B 11 4.01 1.20 0.062 6. BD ( 1) N 3 - B 7 /140. BD*( 1) N 5 - B 11 0.69 1.20 0.026 6. BD ( 1) N 3 - B 7 /144. BD*( 1) B 11 - H 12 1.16 1.13 0.032 7. BD ( 2) N 3 - B 7 / 54. RY*( 2) H 4 0.78 1.86 0.036 7. BD ( 2) N 3 - B 7 /114. RY*( 3) B 11 0.73 1.43 0.030 7. BD ( 2) N 3 - B 7 /116. RY*( 5) B 11 1.16 0.92 0.031 7. BD ( 2) N 3 - B 7 /136. BD*( 2) N 3 - B 7 0.72 0.33 0.014 7. BD ( 2) N 3 - B 7 /141. BD*( 2) N 5 - B 11 37.13 0.33 0.099 8. BD ( 1) N 3 - B 11 / 53. RY*( 1) H 4 1.18 1.42 0.037 8. BD ( 1) N 3 - B 11 / 76. RY*( 1) B 7 2.44 2.09 0.064 8. BD ( 1) N 3 - B 11 /131. BD*( 1) N 1 - B 7 0.69 1.20 0.026 8. BD ( 1) N 3 - B 11 /134. BD*( 1) N 3 - H 4 1.38 1.16 0.036 8. BD ( 1) N 3 - B 11 /135. BD*( 1) N 3 - B 7 4.01 1.20 0.062 8. BD ( 1) N 3 - B 11 /138. BD*( 1) N 5 - H 6 1.63 1.16 0.039 8. BD ( 1) N 3 - B 11 /142. BD*( 1) B 7 - H 8 1.16 1.13 0.032 9. BD ( 1) N 5 - H 6 / 94. RY*( 1) B 9 0.52 2.01 0.029 9. BD ( 1) N 5 - H 6 / 95. RY*( 2) B 9 1.29 1.99 0.045 9. BD ( 1) N 5 - H 6 /112. RY*( 1) B 11 0.52 2.01 0.029 9. BD ( 1) N 5 - H 6 /113. RY*( 2) B 11 1.29 1.99 0.045 9. BD ( 1) N 5 - H 6 /132. BD*( 1) N 1 - B 9 1.26 1.12 0.034 9. BD ( 1) N 5 - H 6 /137. BD*( 1) N 3 - B 11 1.26 1.12 0.034 9. BD ( 1) N 5 - H 6 /139. BD*( 1) N 5 - B 9 0.95 1.12 0.029 9. BD ( 1) N 5 - H 6 /140. BD*( 1) N 5 - B 11 0.95 1.12 0.029 10. BD ( 1) N 5 - B 9 / 71. RY*( 1) H 6 1.18 1.42 0.037 10. BD ( 1) N 5 - B 9 /112. RY*( 1) B 11 2.44 2.09 0.064 10. BD ( 1) N 5 - B 9 /130. BD*( 1) N 1 - H 2 1.63 1.16 0.039 10. BD ( 1) N 5 - B 9 /137. BD*( 1) N 3 - B 11 0.69 1.20 0.026 10. BD ( 1) N 5 - B 9 /138. BD*( 1) N 5 - H 6 1.38 1.16 0.036 10. BD ( 1) N 5 - B 9 /140. BD*( 1) N 5 - B 11 4.01 1.20 0.062 10. BD ( 1) N 5 - B 9 /144. BD*( 1) B 11 - H 12 1.16 1.13 0.032 11. BD ( 1) N 5 - B 11 / 71. RY*( 1) H 6 1.18 1.42 0.037 11. BD ( 1) N 5 - B 11 / 94. RY*( 1) B 9 2.44 2.09 0.064 11. BD ( 1) N 5 - B 11 /132. BD*( 1) N 1 - B 9 0.69 1.20 0.026 11. BD ( 1) N 5 - B 11 /134. BD*( 1) N 3 - H 4 1.63 1.16 0.039 11. BD ( 1) N 5 - B 11 /138. BD*( 1) N 5 - H 6 1.38 1.16 0.036 11. BD ( 1) N 5 - B 11 /139. BD*( 1) N 5 - B 9 4.01 1.20 0.062 11. BD ( 1) N 5 - B 11 /143. BD*( 1) B 9 - H 10 1.16 1.13 0.032 12. BD ( 2) N 5 - B 11 / 72. RY*( 2) H 6 0.78 1.86 0.036 12. BD ( 2) N 5 - B 11 / 96. RY*( 3) B 9 0.73 1.43 0.030 12. BD ( 2) N 5 - B 11 / 98. RY*( 5) B 9 1.16 0.92 0.031 12. BD ( 2) N 5 - B 11 /133. BD*( 2) N 1 - B 9 37.13 0.33 0.099 12. BD ( 2) N 5 - B 11 /141. BD*( 2) N 5 - B 11 0.72 0.33 0.014 13. BD ( 1) B 7 - H 8 / 22. RY*( 1) N 1 0.64 1.89 0.031 13. BD ( 1) B 7 - H 8 / 40. RY*( 1) N 3 0.64 1.89 0.031 13. BD ( 1) B 7 - H 8 /132. BD*( 1) N 1 - B 9 3.83 0.91 0.053 13. BD ( 1) B 7 - H 8 /137. BD*( 1) N 3 - B 11 3.83 0.91 0.053 14. BD ( 1) B 9 - H 10 / 22. RY*( 1) N 1 0.64 1.89 0.031 14. BD ( 1) B 9 - H 10 / 58. RY*( 1) N 5 0.64 1.89 0.031 14. BD ( 1) B 9 - H 10 /131. BD*( 1) N 1 - B 7 3.83 0.91 0.053 14. BD ( 1) B 9 - H 10 /140. BD*( 1) N 5 - B 11 3.83 0.91 0.053 15. BD ( 1) B 11 - H 12 / 40. RY*( 1) N 3 0.64 1.89 0.031 15. BD ( 1) B 11 - H 12 / 58. RY*( 1) N 5 0.64 1.89 0.031 15. BD ( 1) B 11 - H 12 /135. BD*( 1) N 3 - B 7 3.83 0.91 0.053 15. BD ( 1) B 11 - H 12 /139. BD*( 1) N 5 - B 9 3.83 0.91 0.053 16. CR ( 1) N 1 / 37. RY*( 3) H 2 0.95 16.10 0.110 16. CR ( 1) N 1 / 76. RY*( 1) B 7 2.09 15.49 0.161 16. CR ( 1) N 1 / 79. RY*( 4) B 7 0.52 14.80 0.078 16. CR ( 1) N 1 / 94. RY*( 1) B 9 2.09 15.49 0.161 16. CR ( 1) N 1 / 97. RY*( 4) B 9 0.52 14.80 0.078 17. CR ( 1) N 3 / 55. RY*( 3) H 4 0.95 16.10 0.110 17. CR ( 1) N 3 / 76. RY*( 1) B 7 2.09 15.49 0.161 17. CR ( 1) N 3 / 79. RY*( 4) B 7 0.52 14.80 0.078 17. CR ( 1) N 3 /112. RY*( 1) B 11 2.09 15.49 0.161 17. CR ( 1) N 3 /115. RY*( 4) B 11 0.52 14.80 0.078 18. CR ( 1) N 5 / 73. RY*( 3) H 6 0.95 16.10 0.110 18. CR ( 1) N 5 / 94. RY*( 1) B 9 2.09 15.49 0.161 18. CR ( 1) N 5 / 97. RY*( 4) B 9 0.52 14.80 0.078 18. CR ( 1) N 5 /112. RY*( 1) B 11 2.09 15.49 0.161 18. CR ( 1) N 5 /115. RY*( 4) B 11 0.52 14.80 0.078 19. CR ( 1) B 7 /132. BD*( 1) N 1 - B 9 2.10 7.15 0.110 19. CR ( 1) B 7 /137. BD*( 1) N 3 - B 11 2.10 7.15 0.110 20. CR ( 1) B 9 /131. BD*( 1) N 1 - B 7 2.10 7.15 0.110 20. CR ( 1) B 9 /140. BD*( 1) N 5 - B 11 2.10 7.15 0.110 21. CR ( 1) B 11 /135. BD*( 1) N 3 - B 7 2.10 7.15 0.110 21. CR ( 1) B 11 /139. BD*( 1) N 5 - B 9 2.10 7.15 0.110 133. BD*( 2) N 1 - B 9 / 98. RY*( 5) B 9 1.57 0.59 0.092 136. BD*( 2) N 3 - B 7 / 80. RY*( 5) B 7 1.57 0.59 0.092 141. BD*( 2) N 5 - B 11 /116. RY*( 5) B 11 1.57 0.59 0.092 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6B3N3) 1. BD ( 1) N 1 - H 2 1.98561 -0.62178 77(v),95(v),135(v),139(v) 131(g),132(g),76(v),94(v) 2. BD ( 1) N 1 - B 7 1.98547 -0.70373 132(g),94(v),134(v),130(g) 35(v),143(v),139(v) 3. BD ( 1) N 1 - B 9 1.98547 -0.70373 131(g),76(v),138(v),130(g) 35(v),142(v),135(v) 4. BD ( 2) N 1 - B 9 1.82308 -0.28155 136(v),80(v),36(v),78(v) 133(g) 5. BD ( 1) N 3 - H 4 1.98561 -0.62178 77(v),113(v),131(v),140(v) 135(g),137(g),76(v),112(v) 6. BD ( 1) N 3 - B 7 1.98547 -0.70373 137(g),112(v),130(v),134(g) 53(v),144(v),140(v) 7. BD ( 2) N 3 - B 7 1.82308 -0.28155 141(v),116(v),54(v),114(v) 136(g) 8. BD ( 1) N 3 - B 11 1.98547 -0.70373 135(g),76(v),138(v),134(g) 53(v),142(v),131(v) 9. BD ( 1) N 5 - H 6 1.98561 -0.62178 95(v),113(v),132(v),137(v) 139(g),140(g),94(v),112(v) 10. BD ( 1) N 5 - B 9 1.98547 -0.70373 140(g),112(v),130(v),138(g) 71(v),144(v),137(v) 11. BD ( 1) N 5 - B 11 1.98547 -0.70373 139(g),94(v),134(v),138(g) 71(v),143(v),132(v) 12. BD ( 2) N 5 - B 11 1.82308 -0.28155 133(v),98(v),72(v),96(v) 141(g) 13. BD ( 1) B 7 - H 8 1.98376 -0.40763 132(v),137(v),22(v),40(v) 14. BD ( 1) B 9 - H 10 1.98376 -0.40763 131(v),140(v),22(v),58(v) 15. BD ( 1) B 11 - H 12 1.98376 -0.40763 135(v),139(v),40(v),58(v) 16. CR ( 1) N 1 1.99934 -14.10042 76(v),94(v),37(v),79(v) 97(v) 17. CR ( 1) N 3 1.99934 -14.10042 76(v),112(v),55(v),79(v) 115(v) 18. CR ( 1) N 5 1.99934 -14.10042 94(v),112(v),73(v),97(v) 115(v) 19. CR ( 1) B 7 1.99919 -6.64954 132(v),137(v) 20. CR ( 1) B 9 1.99919 -6.64954 131(v),140(v) 21. CR ( 1) B 11 1.99919 -6.64954 135(v),139(v) 22. RY*( 1) N 1 0.00167 1.47859 23. RY*( 2) N 1 0.00028 1.22947 24. RY*( 3) N 1 0.00010 1.66463 25. RY*( 4) N 1 0.00009 1.41693 26. RY*( 5) N 1 0.00006 2.82480 27. RY*( 6) N 1 0.00003 2.24267 28. RY*( 7) N 1 0.00003 2.72144 29. RY*( 8) N 1 0.00001 4.26278 30. RY*( 9) N 1 0.00000 4.25451 31. RY*( 10) N 1 0.00001 2.61847 32. RY*( 11) N 1 0.00000 1.55033 33. RY*( 12) N 1 0.00000 3.71577 34. RY*( 13) N 1 0.00000 35.00660 35. RY*( 1) H 2 0.00132 0.71556 36. RY*( 2) H 2 0.00052 1.58335 37. RY*( 3) H 2 0.00034 2.00077 38. RY*( 4) H 2 0.00025 2.00887 39. RY*( 5) H 2 0.00002 2.55687 40. RY*( 1) N 3 0.00167 1.47859 41. RY*( 2) N 3 0.00028 1.22947 42. RY*( 3) N 3 0.00010 1.66463 43. RY*( 4) N 3 0.00009 1.41693 44. RY*( 5) N 3 0.00006 2.82480 45. RY*( 6) N 3 0.00003 2.24267 46. RY*( 7) N 3 0.00003 2.72144 47. RY*( 8) N 3 0.00001 4.26050 48. RY*( 9) N 3 0.00001 2.61846 49. RY*( 10) N 3 0.00000 1.55210 50. RY*( 11) N 3 0.00000 3.71401 51. RY*( 12) N 3 0.00000 4.25652 52. RY*( 13) N 3 0.00000 35.00688 53. RY*( 1) H 4 0.00132 0.71556 54. RY*( 2) H 4 0.00052 1.58335 55. RY*( 3) H 4 0.00034 2.00077 56. RY*( 4) H 4 0.00025 2.00887 57. RY*( 5) H 4 0.00002 2.55687 58. RY*( 1) N 5 0.00167 1.47859 59. RY*( 2) N 5 0.00028 1.22947 60. RY*( 3) N 5 0.00010 1.66463 61. RY*( 4) N 5 0.00009 1.41693 62. RY*( 5) N 5 0.00006 2.82480 63. RY*( 6) N 5 0.00003 2.24267 64. RY*( 7) N 5 0.00003 2.72144 65. RY*( 8) N 5 0.00001 4.26050 66. RY*( 9) N 5 0.00001 2.61846 67. RY*( 10) N 5 0.00000 1.55204 68. RY*( 11) N 5 0.00000 3.71407 69. RY*( 12) N 5 0.00000 4.25652 70. RY*( 13) N 5 0.00000 35.00688 71. RY*( 1) H 6 0.00132 0.71556 72. RY*( 2) H 6 0.00052 1.58335 73. RY*( 3) H 6 0.00034 2.00077 74. RY*( 4) H 6 0.00025 2.00887 75. RY*( 5) H 6 0.00002 2.55687 76. RY*( 1) B 7 0.00356 1.38527 77. RY*( 2) B 7 0.00317 1.36680 78. RY*( 3) B 7 0.00181 1.14955 79. RY*( 4) B 7 0.00030 0.70193 80. RY*( 5) B 7 0.00026 0.63635 81. RY*( 6) B 7 0.00023 2.09070 82. RY*( 7) B 7 0.00009 8.75369 83. RY*( 8) B 7 0.00003 1.07392 84. RY*( 9) B 7 0.00001 4.09885 85. RY*( 10) B 7 0.00000 0.76703 86. RY*( 11) B 7 0.00000 3.71795 87. RY*( 12) B 7 0.00000 1.75801 88. RY*( 13) B 7 0.00000 1.43342 89. RY*( 1) H 8 0.00035 0.49850 90. RY*( 2) H 8 0.00008 1.92885 91. RY*( 3) H 8 0.00004 1.86888 92. RY*( 4) H 8 0.00003 1.60197 93. RY*( 5) H 8 0.00000 2.49210 94. RY*( 1) B 9 0.00356 1.38527 95. RY*( 2) B 9 0.00317 1.36680 96. RY*( 3) B 9 0.00181 1.14955 97. RY*( 4) B 9 0.00030 0.70193 98. RY*( 5) B 9 0.00026 0.63635 99. RY*( 6) B 9 0.00023 2.09070 100. RY*( 7) B 9 0.00009 8.75369 101. RY*( 8) B 9 0.00003 1.07392 102. RY*( 9) B 9 0.00001 4.09885 103. RY*( 10) B 9 0.00000 3.71795 104. RY*( 11) B 9 0.00000 1.76209 105. RY*( 12) B 9 0.00000 0.76295 106. RY*( 13) B 9 0.00000 1.43342 107. RY*( 1) H 10 0.00035 0.49850 108. RY*( 2) H 10 0.00008 1.92885 109. RY*( 3) H 10 0.00004 1.86888 110. RY*( 4) H 10 0.00003 1.60197 111. RY*( 5) H 10 0.00000 2.49210 112. RY*( 1) B 11 0.00356 1.38527 113. RY*( 2) B 11 0.00317 1.36680 114. RY*( 3) B 11 0.00181 1.14955 115. RY*( 4) B 11 0.00030 0.70193 116. RY*( 5) B 11 0.00026 0.63635 117. RY*( 6) B 11 0.00023 2.09070 118. RY*( 7) B 11 0.00009 8.75369 119. RY*( 8) B 11 0.00003 1.07392 120. RY*( 9) B 11 0.00001 2.34035 121. RY*( 10) B 11 0.00000 1.75801 122. RY*( 11) B 11 0.00000 0.76703 123. RY*( 12) B 11 0.00000 5.63097 124. RY*( 13) B 11 0.00000 1.27890 125. RY*( 1) H 12 0.00035 0.49850 126. RY*( 2) H 12 0.00008 1.92885 127. RY*( 3) H 12 0.00004 1.86888 128. RY*( 4) H 12 0.00003 1.60197 129. RY*( 5) H 12 0.00000 2.49210 130. BD*( 1) N 1 - H 2 0.01321 0.45235 131. BD*( 1) N 1 - B 7 0.01464 0.50095 132. BD*( 1) N 1 - B 9 0.01464 0.50095 133. BD*( 2) N 1 - B 9 0.17418 0.05074 136(v),141(v),98(g) 134. BD*( 1) N 3 - H 4 0.01321 0.45235 135. BD*( 1) N 3 - B 7 0.01464 0.50095 136. BD*( 2) N 3 - B 7 0.17418 0.05074 133(v),141(v),80(g) 137. BD*( 1) N 3 - B 11 0.01464 0.50095 138. BD*( 1) N 5 - H 6 0.01321 0.45235 139. BD*( 1) N 5 - B 9 0.01464 0.50095 140. BD*( 1) N 5 - B 11 0.01464 0.50095 141. BD*( 2) N 5 - B 11 0.17418 0.05074 133(v),136(v),116(g) 142. BD*( 1) B 7 - H 8 0.00672 0.42936 143. BD*( 1) B 9 - H 10 0.00672 0.42936 144. BD*( 1) B 11 - H 12 0.00672 0.42936 ------------------------------- Total Lewis 41.28574 ( 98.2994%) Valence non-Lewis 0.67013 ( 1.5956%) Rydberg non-Lewis 0.04413 ( 0.1051%) ------------------------------- 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 --- -18.8372 -18.7399 -16.5390 -0.0105 0.0177 0.0564 Low frequencies --- 289.5569 289.5613 408.6377 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 E" E" A2" Frequencies -- 289.5562 289.5605 408.6377 Red. masses -- 2.9012 2.9012 1.9065 Frc consts -- 0.1433 0.1433 0.1876 IR Inten -- 0.0000 0.0000 24.8956 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.23 0.00 0.00 -0.06 0.00 0.00 0.13 2 1 0.00 0.00 0.27 0.00 0.00 -0.07 0.00 0.00 -0.16 3 7 0.00 0.00 -0.17 0.00 0.00 -0.17 0.00 0.00 0.13 4 1 0.00 0.00 -0.20 0.00 0.00 -0.20 0.00 0.00 -0.16 5 7 0.00 0.00 -0.06 0.00 0.00 0.23 0.00 0.00 0.13 6 1 0.00 0.00 -0.07 0.00 0.00 0.27 0.00 0.00 -0.16 7 5 0.00 0.00 -0.06 0.00 0.00 0.22 0.00 0.00 -0.10 8 1 0.00 0.00 -0.18 0.00 0.00 0.67 0.00 0.00 -0.53 9 5 0.00 0.00 -0.16 0.00 0.00 -0.16 0.00 0.00 -0.10 10 1 0.00 0.00 -0.49 0.00 0.00 -0.49 0.00 0.00 -0.53 11 5 0.00 0.00 0.22 0.00 0.00 -0.06 0.00 0.00 -0.10 12 1 0.00 0.00 0.67 0.00 0.00 -0.18 0.00 0.00 -0.53 4 5 6 E' E' E" Frequencies -- 528.1088 528.1113 715.8125 Red. masses -- 6.4976 6.4976 1.1616 Frc consts -- 1.0677 1.0677 0.3507 IR Inten -- 0.4548 0.4545 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 -0.18 0.09 0.00 0.05 0.35 0.00 0.00 0.00 -0.07 2 1 0.16 0.09 0.00 -0.04 0.35 0.00 0.00 0.00 0.77 3 7 0.16 -0.24 0.00 -0.29 0.02 0.00 0.00 0.00 0.05 4 1 0.28 -0.02 0.00 -0.16 0.23 0.00 0.00 0.00 -0.56 5 7 0.28 0.22 0.00 0.17 -0.10 0.00 0.00 0.00 0.02 6 1 0.33 0.14 0.00 0.00 0.19 0.00 0.00 0.00 -0.21 7 5 -0.29 -0.20 0.00 -0.15 0.06 0.00 0.00 0.00 -0.01 8 1 -0.33 -0.12 0.00 0.04 -0.26 0.00 0.00 0.00 0.04 9 5 -0.17 0.21 0.00 0.27 -0.05 0.00 0.00 0.00 -0.04 10 1 -0.31 -0.03 0.00 0.13 -0.28 0.00 0.00 0.00 0.11 11 5 0.13 -0.09 0.00 -0.03 -0.35 0.00 0.00 0.00 0.05 12 1 -0.24 -0.09 0.00 0.06 -0.35 0.00 0.00 0.00 -0.15 7 8 9 E" A2" A1' Frequencies -- 715.8146 729.4025 864.4246 Red. masses -- 1.1616 1.2724 7.3890 Frc consts -- 0.3507 0.3988 3.2531 IR Inten -- 0.0000 55.5372 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.40 0.00 2 1 0.00 0.00 -0.21 0.00 0.00 0.56 0.00 0.41 0.00 3 7 0.00 0.00 0.05 0.00 0.00 0.02 0.35 -0.20 0.00 4 1 0.00 0.00 -0.56 0.00 0.00 0.56 0.36 -0.20 0.00 5 7 0.00 0.00 -0.07 0.00 0.00 0.02 -0.35 -0.20 0.00 6 1 0.00 0.00 0.77 0.00 0.00 0.56 -0.36 -0.20 0.00 7 5 0.00 0.00 0.05 0.00 0.00 -0.09 0.02 0.01 0.00 8 1 0.00 0.00 -0.15 0.00 0.00 0.09 0.03 0.02 0.00 9 5 0.00 0.00 -0.04 0.00 0.00 -0.09 -0.02 0.01 0.00 10 1 0.00 0.00 0.11 0.00 0.00 0.09 -0.03 0.02 0.00 11 5 0.00 0.00 -0.01 0.00 0.00 -0.09 0.00 -0.02 0.00 12 1 0.00 0.00 0.04 0.00 0.00 0.09 0.00 -0.04 0.00 10 11 12 E" E" A2" Frequencies -- 924.2432 924.2449 936.0837 Red. masses -- 1.4787 1.4787 1.4529 Frc consts -- 0.7442 0.7442 0.7501 IR Inten -- 0.0000 0.0000 205.5686 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.01 0.00 0.00 -0.05 0.00 0.00 0.06 2 1 0.00 0.00 0.05 0.00 0.00 0.19 0.00 0.00 -0.28 3 7 0.00 0.00 -0.04 0.00 0.00 0.04 0.00 0.00 0.06 4 1 0.00 0.00 0.14 0.00 0.00 -0.14 0.00 0.00 -0.28 5 7 0.00 0.00 0.05 0.00 0.00 0.01 0.00 0.00 0.06 6 1 0.00 0.00 -0.19 0.00 0.00 -0.05 0.00 0.00 -0.28 7 5 0.00 0.00 0.16 0.00 0.00 0.04 0.00 0.00 -0.10 8 1 0.00 0.00 -0.75 0.00 0.00 -0.20 0.00 0.00 0.49 9 5 0.00 0.00 -0.12 0.00 0.00 0.12 0.00 0.00 -0.10 10 1 0.00 0.00 0.55 0.00 0.00 -0.55 0.00 0.00 0.49 11 5 0.00 0.00 -0.04 0.00 0.00 -0.16 0.00 0.00 -0.10 12 1 0.00 0.00 0.20 0.00 0.00 0.75 0.00 0.00 0.49 13 14 15 E' E' A1' Frequencies -- 939.4777 939.4825 946.3617 Red. masses -- 1.6128 1.6127 5.7273 Frc consts -- 0.8387 0.8387 3.0222 IR Inten -- 0.0684 0.0683 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.04 -0.02 0.00 -0.01 -0.08 0.00 0.00 -0.02 0.00 2 1 0.28 -0.02 0.00 -0.07 -0.09 0.00 0.00 0.00 0.00 3 7 -0.04 0.06 0.00 0.07 0.00 0.00 -0.02 0.01 0.00 4 1 0.05 0.21 0.00 0.16 0.14 0.00 0.00 0.00 0.00 5 7 -0.07 -0.05 0.00 -0.04 0.03 0.00 0.02 0.01 0.00 6 1 -0.04 -0.11 0.00 -0.16 0.23 0.00 0.00 0.00 0.00 7 5 -0.09 -0.09 0.00 -0.08 0.07 0.00 0.34 0.20 0.00 8 1 -0.02 -0.23 0.00 -0.38 0.59 0.00 0.36 0.21 0.00 9 5 -0.04 0.11 0.00 0.12 0.02 0.00 -0.34 0.20 0.00 10 1 0.17 0.49 0.00 0.34 0.39 0.00 -0.36 0.21 0.00 11 5 0.10 -0.03 0.00 -0.03 -0.12 0.00 0.00 -0.40 0.00 12 1 0.70 -0.03 0.00 -0.19 -0.13 0.00 0.00 -0.42 0.00 16 17 18 A2' E' E' Frequencies -- 1046.6737 1080.8339 1080.8366 Red. masses -- 1.0376 1.3138 1.3138 Frc consts -- 0.6698 0.9043 0.9043 IR Inten -- 0.0000 0.0477 0.0476 Atom AN X Y Z X Y Z X Y Z 1 7 0.03 0.00 0.00 0.10 -0.01 0.00 -0.03 -0.04 0.00 2 1 0.27 0.00 0.00 0.59 -0.01 0.00 -0.16 -0.04 0.00 3 7 -0.01 -0.02 0.00 0.01 0.08 0.00 0.06 0.05 0.00 4 1 -0.14 -0.24 0.00 0.19 0.39 0.00 0.24 0.36 0.00 5 7 -0.01 0.02 0.00 -0.02 -0.04 0.00 -0.06 0.08 0.00 6 1 -0.14 0.24 0.00 0.04 -0.16 0.00 -0.31 0.51 0.00 7 5 0.01 -0.01 0.00 -0.06 -0.03 0.00 -0.01 -0.02 0.00 8 1 -0.25 0.44 0.00 -0.12 0.08 0.00 0.24 -0.44 0.00 9 5 0.01 0.01 0.00 -0.04 0.01 0.00 0.03 -0.03 0.00 10 1 -0.25 -0.44 0.00 -0.22 -0.29 0.00 -0.14 -0.34 0.00 11 5 -0.01 0.00 0.00 -0.02 -0.02 0.00 0.00 -0.06 0.00 12 1 0.51 0.00 0.00 -0.50 -0.02 0.00 0.13 -0.06 0.00 19 20 21 A2' A2' E' Frequencies -- 1228.2135 1324.4562 1398.1837 Red. masses -- 6.1468 1.3237 2.0534 Frc consts -- 5.4632 1.3681 2.3651 IR Inten -- 0.0000 0.0000 33.3343 Atom AN X Y Z X Y Z X Y Z 1 7 -0.20 0.00 0.00 -0.09 0.00 0.00 -0.05 0.02 0.00 2 1 -0.34 0.00 0.00 0.53 0.00 0.00 0.58 0.02 0.00 3 7 0.10 0.18 0.00 0.04 0.08 0.00 0.04 -0.06 0.00 4 1 0.17 0.29 0.00 -0.26 -0.46 0.00 0.27 0.34 0.00 5 7 0.10 -0.18 0.00 0.04 -0.08 0.00 0.07 0.05 0.00 6 1 0.17 -0.29 0.00 -0.26 0.46 0.00 0.16 -0.09 0.00 7 5 0.17 -0.30 0.00 0.00 0.01 0.00 0.02 0.08 0.00 8 1 -0.12 0.21 0.00 0.11 -0.19 0.00 0.13 -0.06 0.00 9 5 0.17 0.30 0.00 0.00 -0.01 0.00 -0.04 -0.16 0.00 10 1 -0.12 -0.21 0.00 0.11 0.19 0.00 0.22 0.26 0.00 11 5 -0.34 0.00 0.00 0.01 0.00 0.00 -0.22 0.02 0.00 12 1 0.25 0.00 0.00 -0.22 0.00 0.00 0.45 0.02 0.00 22 23 24 E' E' E' Frequencies -- 1398.1951 1485.1877 1485.1881 Red. masses -- 2.0534 3.5225 3.5226 Frc consts -- 2.3652 4.5779 4.5780 IR Inten -- 33.3155 479.6458 479.6175 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 -0.09 0.00 0.25 0.02 0.00 -0.07 0.07 0.00 2 1 0.16 -0.09 0.00 -0.65 0.02 0.00 0.17 0.07 0.00 3 7 0.07 0.00 0.00 0.14 0.13 0.00 0.05 0.19 0.00 4 1 -0.15 -0.40 0.00 -0.19 -0.44 0.00 -0.28 -0.39 0.00 5 7 -0.04 0.03 0.00 0.10 -0.02 0.00 -0.11 0.23 0.00 6 1 0.27 -0.52 0.00 -0.03 0.19 0.00 0.34 -0.55 0.00 7 5 -0.12 0.18 0.00 -0.16 -0.03 0.00 0.06 -0.20 0.00 8 1 0.21 -0.40 0.00 -0.14 -0.13 0.00 -0.12 0.11 0.00 9 5 0.12 0.12 0.00 -0.17 -0.07 0.00 0.03 -0.19 0.00 10 1 -0.11 -0.32 0.00 -0.06 0.17 0.00 0.18 0.03 0.00 11 5 -0.06 -0.06 0.00 -0.20 -0.04 0.00 0.05 -0.16 0.00 12 1 0.12 -0.08 0.00 0.16 -0.05 0.00 -0.04 -0.19 0.00 25 26 27 E' E' A1' Frequencies -- 2609.1170 2609.1187 2619.3182 Red. masses -- 1.0990 1.0990 1.1014 Frc consts -- 4.4080 4.4080 4.4521 IR Inten -- 295.3122 295.2513 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.02 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 3 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.01 -0.01 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.01 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 7 5 -0.06 -0.04 0.00 0.02 0.01 0.00 -0.05 -0.03 0.00 8 1 0.68 0.39 0.00 -0.18 -0.10 0.00 0.50 0.29 0.00 9 5 -0.05 0.03 0.00 -0.05 0.03 0.00 0.05 -0.03 0.00 10 1 0.50 -0.29 0.00 0.50 -0.29 0.00 -0.50 0.29 0.00 11 5 0.00 -0.02 0.00 0.00 0.08 0.00 0.00 0.06 0.00 12 1 0.00 0.21 0.00 0.00 -0.78 0.00 0.00 -0.57 0.00 28 29 30 A1' E' E' Frequencies -- 3627.9598 3629.8417 3629.8417 Red. masses -- 1.0766 1.0758 1.0758 Frc consts -- 8.3492 8.3511 8.3511 IR Inten -- 0.0000 43.7195 43.7149 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.04 0.00 0.00 -0.02 0.00 0.00 -0.06 0.00 2 1 0.00 0.58 0.00 0.00 0.21 0.00 0.00 0.79 0.00 3 7 -0.04 0.02 0.00 -0.04 0.02 0.00 0.04 -0.02 0.00 4 1 0.50 -0.29 0.00 0.50 -0.29 0.00 -0.50 0.29 0.00 5 7 0.04 0.02 0.00 -0.05 -0.03 0.00 -0.01 -0.01 0.00 6 1 -0.50 -0.29 0.00 0.68 0.39 0.00 0.18 0.10 0.00 7 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 7 and mass 14.00307 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 7 and mass 14.00307 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 5 and mass 11.00931 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 5 and mass 11.00931 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 5 and mass 11.00931 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 81.08409 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 341.91938 341.91938 683.83876 X 0.84313 -0.53771 0.00000 Y 0.53771 0.84313 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 6. Rotational temperatures (Kelvin) 0.25332 0.25332 0.12666 Rotational constants (GHZ): 5.27827 5.27827 2.63913 Zero-point vibrational energy 244829.4 (Joules/Mol) 58.51564 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 416.61 416.61 587.94 759.83 759.83 (Kelvin) 1029.89 1029.90 1049.45 1243.71 1329.78 1329.78 1346.81 1351.70 1351.70 1361.60 1505.93 1555.08 1555.08 1767.12 1905.59 2011.67 2011.69 2136.85 2136.85 3753.93 3753.94 3768.61 5219.82 5222.53 5222.53 Zero-point correction= 0.093251 (Hartree/Particle) Thermal correction to Energy= 0.098454 Thermal correction to Enthalpy= 0.099398 Thermal correction to Gibbs Free Energy= 0.066825 Sum of electronic and zero-point Energies= -242.651219 Sum of electronic and thermal Energies= -242.646015 Sum of electronic and thermal Enthalpies= -242.645071 Sum of electronic and thermal Free Energies= -242.677645 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 61.781 20.442 68.557 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.093 Rotational 0.889 2.981 22.323 Vibrational 60.004 14.481 7.141 Vibration 1 0.686 1.693 1.477 Vibration 2 0.686 1.693 1.477 Vibration 3 0.773 1.451 0.931 Vibration 4 0.883 1.188 0.591 Vibration 5 0.883 1.188 0.591 Q Log10(Q) Ln(Q) Total Bot 0.183172D-30 -30.737140 -70.774880 Total V=0 0.142913D+13 12.155073 27.988090 Vib (Bot) 0.378361D-42 -42.422094 -97.680482 Vib (Bot) 1 0.660596D+00 -0.180064 -0.414613 Vib (Bot) 2 0.660584D+00 -0.180072 -0.414631 Vib (Bot) 3 0.433397D+00 -0.363114 -0.836101 Vib (Bot) 4 0.303367D+00 -0.518032 -1.192813 Vib (Bot) 5 0.303364D+00 -0.518035 -1.192820 Vib (V=0) 0.295202D+01 0.470119 1.082488 Vib (V=0) 1 0.132848D+01 0.123357 0.284039 Vib (V=0) 2 0.132848D+01 0.123354 0.284032 Vib (V=0) 3 0.116169D+01 0.065090 0.149875 Vib (V=0) 4 0.108483D+01 0.035363 0.081427 Vib (V=0) 5 0.108483D+01 0.035363 0.081426 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.286985D+08 7.457859 17.172354 Rotational 0.168692D+05 4.227096 9.733248 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000325677 0.000000000 2 1 0.000000000 0.000027675 0.000000000 3 7 0.000282044 -0.000162838 0.000000000 4 1 0.000023968 -0.000013838 0.000000000 5 7 -0.000282044 -0.000162838 0.000000000 6 1 -0.000023968 -0.000013838 0.000000000 7 5 -0.000019867 -0.000011470 0.000000000 8 1 0.000052844 0.000030510 0.000000000 9 5 0.000019867 -0.000011470 0.000000000 10 1 -0.000052844 0.000030510 0.000000000 11 5 0.000000000 0.000022941 0.000000000 12 1 0.000000000 -0.000061019 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000325677 RMS 0.000096212 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 --- 0.00852 0.00852 0.01388 0.02652 0.03913 Eigenvalues --- 0.03913 0.04365 0.04828 0.04828 0.05544 Eigenvalues --- 0.05544 0.08159 0.08159 0.13723 0.16513 Eigenvalues --- 0.16513 0.17114 0.17469 0.22471 0.32388 Eigenvalues --- 0.32388 0.59311 0.59312 0.70677 0.71868 Eigenvalues --- 0.98190 0.98190 1.13633 1.13633 1.14549 Angle between quadratic step and forces= 40.85 degrees. ClnCor: largest displacement from symmetrization is 7.46D-09 for atom 12. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 8.88D-16 for atom 10. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 2.66059 0.00033 0.00000 0.00084 0.00084 2.66143 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 4.56655 0.00003 0.00000 0.00086 0.00086 4.56740 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 2.30414 0.00028 0.00000 0.00072 0.00072 2.30486 Y3 -1.33029 -0.00016 0.00000 -0.00042 -0.00042 -1.33071 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 3.95475 0.00002 0.00000 0.00074 0.00074 3.95549 Y4 -2.28327 -0.00001 0.00000 -0.00043 -0.00043 -2.28370 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 -2.30414 -0.00028 0.00000 -0.00072 -0.00072 -2.30486 Y5 -1.33029 -0.00016 0.00000 -0.00042 -0.00042 -1.33071 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 -3.95475 -0.00002 0.00000 -0.00074 -0.00074 -3.95549 Y6 -2.28327 -0.00001 0.00000 -0.00043 -0.00043 -2.28370 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 2.37321 -0.00002 0.00000 0.00008 0.00008 2.37329 Y7 1.37018 -0.00001 0.00000 0.00004 0.00004 1.37022 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 4.32457 0.00005 0.00000 0.00031 0.00031 4.32488 Y8 2.49679 0.00003 0.00000 0.00018 0.00018 2.49697 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X9 -2.37321 0.00002 0.00000 -0.00008 -0.00008 -2.37329 Y9 1.37018 -0.00001 0.00000 0.00004 0.00004 1.37022 Z9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X10 -4.32457 -0.00005 0.00000 -0.00031 -0.00031 -4.32488 Y10 2.49679 0.00003 0.00000 0.00018 0.00018 2.49697 Z10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y11 -2.74035 0.00002 0.00000 -0.00009 -0.00009 -2.74044 Z11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y12 -4.99358 -0.00006 0.00000 -0.00036 -0.00036 -4.99394 Z12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000326 0.000450 YES RMS Force 0.000096 0.000300 YES Maximum Displacement 0.000857 0.001800 YES RMS Displacement 0.000362 0.001200 YES Predicted change in Energy=-4.736513D-07 Optimization completed. -- Stationary point found. 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Job cpu time: 0 days 0 hours 2 minutes 41.7 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 1 13:27:08 2011.