Entering Link 1 = C:\G09W\l1.exe PID= 1160. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision A.02, 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, 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, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 06-Feb-2010 ****************************************** %chk=D:\Yr3InorganicComputational\ross_borazine_vib.chk --------------------------------------------------- # freq b3lyp/3-21g 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=5,11=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; ----------------- ross_borazine_vib ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B -0.63322 -1.32346 -0.00031 H -1.1488 -2.40095 -0.00028 B 1.46271 0.11334 0.00007 H 2.65363 0.20562 0.00107 B -0.82955 1.21011 -0.00031 H -1.50495 2.19534 -0.00028 N -1.41903 -0.10995 0.0006 H -2.43508 -0.18869 -0.00001 N 0.61429 1.28382 -0.00028 H 1.05429 2.20306 0.00099 N 0.80475 -1.17387 -0.00028 H 1.3811 -2.01435 0.00098 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 5 0 -0.633217 -1.323455 -0.000306 2 1 0 -1.148804 -2.400952 -0.000275 3 5 0 1.462712 0.113343 0.000067 4 1 0 2.653629 0.205617 0.001072 5 5 0 -0.829549 1.210112 -0.000306 6 1 0 -1.504950 2.195336 -0.000283 7 7 0 -1.419028 -0.109954 0.000598 8 1 0 -2.435082 -0.188688 -0.000006 9 7 0 0.614294 1.283824 -0.000281 10 1 0 1.054290 2.203055 0.000987 11 7 0 0.804745 -1.173874 -0.000281 12 1 0 1.381101 -2.014346 0.000978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.194500 0.000000 3 B 2.541123 3.625148 0.000000 4 H 3.625110 4.610065 1.194487 0.000000 5 B 2.541163 3.625149 2.541134 3.625126 0.000000 6 H 3.625163 4.610065 3.625150 4.610072 1.194501 7 N 1.445712 2.306880 2.890378 4.084865 1.445704 8 H 2.129416 2.559028 3.909478 5.103965 2.129408 9 N 2.890361 4.084861 1.445628 2.306820 1.445723 10 H 3.909470 5.103970 2.129250 2.558836 2.129504 11 N 1.445721 2.306962 1.445631 2.306809 2.890382 12 H 2.129509 2.559274 2.129254 2.558821 3.909489 6 7 8 9 10 6 H 0.000000 7 N 2.306891 0.000000 8 H 2.559046 1.019100 0.000000 9 N 2.306957 2.465160 3.386294 0.000000 10 H 2.559252 3.386342 4.230384 1.019109 0.000000 11 N 4.084883 2.465176 3.386306 2.465066 3.386137 12 H 5.103990 3.386360 4.230400 3.386136 4.230045 11 12 11 N 0.000000 12 H 1.019108 0.000000 Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.633720 -1.323214 -0.000306 2 1 0 -1.149718 -2.400514 -0.000275 3 5 0 1.462755 0.112786 0.000067 4 1 0 2.653707 0.204607 0.001072 5 5 0 -0.829088 1.210428 -0.000306 6 1 0 -1.504114 2.195909 -0.000283 7 7 0 -1.419070 -0.109414 0.000598 8 1 0 -2.435153 -0.187761 -0.000006 9 7 0 0.614783 1.283590 -0.000281 10 1 0 1.055129 2.202654 0.000987 11 7 0 0.804298 -1.174180 -0.000281 12 1 0 1.380334 -2.014871 0.000978 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1665424 5.1662508 2.5831986 Standard basis: 3-21G (6D, 7F) There are 66 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 66 basis functions, 108 primitive gaussians, 66 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 195.8699753088 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 66 RedAO= T NBF= 66 NBsUse= 66 1.00D-06 NBFU= 66 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.24D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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=3455558. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -241.356966317 A.U. after 12 cycles Convg = 0.4078D-08 -V/T = 2.0107 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 66 NOA= 21 NOB= 21 NVA= 45 NVB= 45 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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=3247538. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=5. 36 vectors produced by pass 0 Test12= 2.42D-15 2.56D-09 XBig12= 4.65D+01 3.34D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 2.42D-15 2.56D-09 XBig12= 2.20D+00 3.39D-01. 36 vectors produced by pass 2 Test12= 2.42D-15 2.56D-09 XBig12= 1.10D-02 1.71D-02. 36 vectors produced by pass 3 Test12= 2.42D-15 2.56D-09 XBig12= 2.46D-05 1.19D-03. 36 vectors produced by pass 4 Test12= 2.42D-15 2.56D-09 XBig12= 2.24D-08 3.97D-05. 13 vectors produced by pass 5 Test12= 2.42D-15 2.56D-09 XBig12= 1.08D-11 9.07D-07. 2 vectors produced by pass 6 Test12= 2.42D-15 2.56D-09 XBig12= 4.64D-15 1.39D-08. Inverted reduced A of dimension 195 with in-core refinement. Isotropic polarizability for W= 0.000000 47.84 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.24052 -14.24043 -14.24042 -6.71218 -6.71199 Alpha occ. eigenvalues -- -6.71196 -0.88629 -0.83356 -0.83355 -0.55178 Alpha occ. eigenvalues -- -0.52718 -0.52717 -0.43506 -0.43504 -0.43315 Alpha occ. eigenvalues -- -0.38998 -0.35916 -0.32234 -0.32234 -0.27304 Alpha occ. eigenvalues -- -0.27303 Alpha virt. eigenvalues -- 0.02577 0.02579 0.10901 0.12656 0.14293 Alpha virt. eigenvalues -- 0.14293 0.18926 0.21056 0.21058 0.25654 Alpha virt. eigenvalues -- 0.28986 0.28987 0.34809 0.37100 0.37103 Alpha virt. eigenvalues -- 0.44422 0.46785 0.46786 0.50647 0.50650 Alpha virt. eigenvalues -- 0.55432 0.60513 0.60516 0.70564 0.75259 Alpha virt. eigenvalues -- 0.96652 0.96656 1.07077 1.09643 1.09644 Alpha virt. eigenvalues -- 1.14828 1.14829 1.16967 1.16968 1.18658 Alpha virt. eigenvalues -- 1.26637 1.43846 1.50269 1.50273 1.60412 Alpha virt. eigenvalues -- 1.66775 1.66784 2.53493 2.53498 2.62766 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.24052 -14.24043 -14.24042 -6.71218 -6.71199 1 1 B 1S 0.00051 -0.00004 0.00028 0.61252 0.71581 2 2S 0.00401 -0.00029 0.00199 0.06567 0.07808 3 2PX 0.00112 -0.00381 -0.00059 0.00233 0.00104 4 2PY 0.00255 0.00181 -0.00027 0.00461 0.00398 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.01082 0.00117 -0.01438 -0.02359 -0.03193 7 3PX 0.00452 -0.00651 -0.00843 0.00586 -0.00909 8 3PY 0.00985 0.00480 -0.01580 0.01222 -0.01886 9 3PZ 0.00001 0.00001 0.00000 0.00000 0.00000 10 2 H 1S -0.00058 -0.00006 0.00076 -0.00326 -0.00320 11 2S 0.00430 0.00071 -0.00825 0.01432 -0.00756 12 3 B 1S 0.00055 0.00020 -0.00006 0.50549 -0.08829 13 2S 0.00424 0.00140 -0.00037 0.05400 -0.00960 14 2PX -0.00265 0.00060 -0.00080 -0.00454 0.00041 15 2PY -0.00045 0.00181 0.00380 -0.00031 0.00189 16 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 3S 0.00870 -0.01416 0.00702 -0.01883 0.00383 18 3PX -0.00817 0.01704 -0.00898 -0.01652 -0.00165 19 3PY -0.00109 0.00464 0.00659 -0.00127 0.00000 20 3PZ -0.00001 0.00001 0.00000 -0.00001 0.00000 21 4 H 1S -0.00047 0.00075 -0.00037 -0.00278 0.00041 22 2S 0.00311 -0.00793 0.00382 0.01537 0.00031 23 5 B 1S 0.00054 -0.00021 -0.00010 0.58451 -0.67369 24 2S 0.00418 -0.00149 -0.00065 0.06262 -0.07343 25 2PX 0.00125 -0.00174 0.00319 0.00295 -0.00132 26 2PY -0.00243 -0.00181 0.00142 -0.00405 0.00382 27 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 3S 0.00929 0.01212 0.00960 -0.02234 0.02986 29 3PX 0.00453 0.00464 0.01191 0.00811 0.01028 30 3PY -0.00775 -0.01499 -0.00593 -0.01183 -0.01488 31 3PZ 0.00001 0.00001 0.00000 0.00000 0.00000 32 6 H 1S -0.00050 -0.00064 -0.00051 -0.00313 0.00304 33 2S 0.00344 0.00689 0.00527 0.01460 0.00604 34 7 N 1S 0.61445 0.71437 -0.28682 0.00075 -0.00002 35 2S 0.06951 0.07984 -0.03200 0.00389 -0.00015 36 2PX 0.00056 0.00052 -0.00017 0.00035 -0.00012 37 2PY 0.00007 -0.00013 -0.00039 0.00005 0.00125 38 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 3S -0.04553 -0.04907 0.01949 -0.01546 0.00095 40 3PX -0.00689 -0.00337 0.00111 -0.01246 -0.00059 41 3PY -0.00052 -0.00031 -0.00002 -0.00076 0.00970 42 3PZ 0.00001 0.00001 0.00000 0.00001 0.00000 43 8 H 1S -0.00013 0.00123 -0.00057 -0.00208 -0.00002 44 2S 0.00451 0.00304 -0.00110 0.00314 0.00006 45 9 N 1S 0.50263 -0.09408 0.84182 0.00075 -0.00006 46 2S 0.05701 -0.01054 0.09417 0.00395 0.00029 47 2PX -0.00020 0.00040 -0.00023 -0.00010 -0.00053 48 2PY -0.00044 -0.00011 -0.00057 -0.00037 0.00012 49 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 3S -0.03783 0.00657 -0.05819 -0.01623 -0.00476 51 3PX 0.00275 -0.00014 0.00192 0.00577 -0.00462 52 3PY 0.00573 -0.00057 0.00399 0.01078 -0.00017 53 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 54 10 H 1S -0.00032 -0.00012 0.00132 -0.00198 0.00079 55 2S 0.00403 -0.00046 0.00379 0.00294 -0.00148 56 11 N 1S 0.58337 -0.67140 -0.42314 0.00075 0.00001 57 2S 0.06603 -0.07508 -0.04724 0.00394 -0.00046 58 2PX -0.00028 0.00047 -0.00011 -0.00013 0.00067 59 2PY 0.00047 -0.00027 -0.00043 0.00036 0.00030 60 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 3S -0.04339 0.04631 0.02887 -0.01603 0.00510 62 3PX 0.00382 -0.00186 -0.00108 0.00756 0.00537 63 3PY -0.00557 0.00285 0.00141 -0.00971 0.00210 64 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 12 H 1S -0.00019 -0.00109 -0.00080 -0.00201 -0.00060 66 2S 0.00437 -0.00297 -0.00169 0.00299 0.00118 6 7 8 9 10 O O O O O Eigenvalues -- -6.71196 -0.88629 -0.83356 -0.83355 -0.55178 1 1 B 1S -0.29309 -0.07012 -0.00460 0.05281 -0.03960 2 2S -0.03204 0.06372 0.00532 -0.06112 0.04377 3 2PX -0.00219 0.02088 -0.09177 -0.02223 0.04194 4 2PY -0.00067 0.04359 0.04711 -0.02568 0.08749 5 2PZ 0.00000 0.00002 0.00002 -0.00002 0.00000 6 3S 0.01331 0.03989 0.00060 -0.00694 0.04068 7 3PX 0.00445 -0.01266 0.00446 0.02608 0.01191 8 3PY 0.00955 -0.02644 -0.00784 0.05295 0.02486 9 3PZ 0.00000 -0.00001 0.00000 0.00001 -0.00001 10 2 H 1S 0.00128 0.01381 0.00123 -0.01411 -0.00944 11 2S 0.00439 -0.01277 -0.00218 0.02506 -0.00752 12 3 B 1S 0.84271 -0.07014 0.04804 -0.02244 -0.03949 13 2S 0.09181 0.06373 -0.05559 0.02597 0.04366 14 2PX -0.00494 -0.04820 0.02635 -0.02109 -0.09674 15 2PY -0.00021 -0.00372 0.04597 0.09246 -0.00746 16 2PZ 0.00000 -0.00001 0.00001 0.00000 -0.00007 17 3S -0.03720 0.03987 -0.00630 0.00295 0.04053 18 3PX 0.02129 0.02926 -0.05328 0.02553 -0.02749 19 3PY 0.00165 0.00226 -0.00727 -0.00479 -0.00212 20 3PZ 0.00001 0.00002 -0.00002 0.00001 -0.00002 21 4 H 1S -0.00383 0.01381 -0.01284 0.00600 -0.00951 22 2S -0.00672 -0.01278 0.02280 -0.01066 -0.00757 23 5 B 1S -0.42186 -0.07012 -0.04345 -0.03038 -0.03958 24 2S -0.04608 0.06372 0.05029 0.03516 0.04377 25 2PX -0.00254 0.02731 -0.03370 0.08063 0.05485 26 2PY 0.00103 -0.03988 -0.05576 0.03238 -0.08004 27 2PZ 0.00000 0.00002 0.00003 -0.00001 0.00000 28 3S 0.01903 0.03988 0.00571 0.00399 0.04063 29 3PX 0.00791 -0.01657 -0.02393 -0.02421 0.01555 30 3PY -0.01174 0.02420 0.04246 0.02457 -0.02269 31 3PZ 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 32 6 H 1S 0.00186 0.01381 0.01161 0.00812 -0.00945 33 2S 0.00565 -0.01277 -0.02062 -0.01443 -0.00755 34 7 N 1S 0.00001 -0.12456 -0.16773 0.07833 0.01505 35 2S 0.00073 0.10839 0.15193 -0.07095 -0.01518 36 2PX 0.00017 0.01007 -0.02962 0.01257 0.21964 37 2PY 0.00013 0.00078 0.00403 0.01449 0.01693 38 2PZ 0.00000 -0.00009 -0.00012 0.00005 -0.00001 39 3S -0.00687 0.38549 0.51858 -0.24217 -0.05426 40 3PX 0.00099 0.03295 -0.00936 0.00242 0.18601 41 3PY 0.00098 0.00254 0.00912 0.02125 0.01434 42 3PZ 0.00000 -0.00010 -0.00013 0.00006 -0.00001 43 8 H 1S 0.00065 0.06345 0.10403 -0.04858 -0.14163 44 2S -0.00131 0.01073 0.03265 -0.01525 -0.09384 45 9 N 1S 0.00007 -0.12456 0.01601 -0.18443 0.01505 46 2S 0.00011 0.10839 -0.01451 0.16705 -0.01517 47 2PX -0.00102 -0.00435 -0.01458 0.01274 -0.09521 48 2PY 0.00053 -0.00912 0.00389 0.02953 -0.19857 49 2PZ 0.00000 0.00006 -0.00001 0.00011 -0.00016 50 3S 0.00119 0.38549 -0.04951 0.57020 -0.05425 51 3PX -0.00721 -0.01427 -0.02120 0.00231 -0.08064 52 3PY 0.00540 -0.02981 0.00923 0.00942 -0.16815 53 3PZ 0.00000 0.00006 0.00000 0.00010 -0.00013 54 10 H 1S -0.00049 0.06344 -0.00993 0.11438 -0.14158 55 2S 0.00087 0.01072 -0.00311 0.03590 -0.09380 56 11 N 1S 0.00008 -0.12458 0.15170 0.10608 0.01505 57 2S 0.00004 0.10840 -0.13740 -0.09609 -0.01517 58 2PX -0.00081 -0.00570 -0.02199 -0.00040 -0.12456 59 2PY -0.00063 0.00834 0.01698 0.02214 0.18164 60 2PZ 0.00000 0.00006 -0.00009 -0.00006 -0.00016 61 3S 0.00210 0.38555 -0.46900 -0.32797 -0.05426 62 3PX -0.00538 -0.01867 -0.01539 0.01258 -0.10549 63 3PY -0.00620 0.02728 -0.00107 0.01525 0.15382 64 3PZ 0.00000 0.00006 -0.00008 -0.00006 -0.00013 65 12 H 1S -0.00061 0.06346 -0.09408 -0.06579 -0.14160 66 2S 0.00112 0.01073 -0.02953 -0.02066 -0.09381 11 12 13 14 15 O O O O O Eigenvalues -- -0.52718 -0.52717 -0.43506 -0.43504 -0.43315 1 1 B 1S 0.13364 0.07843 0.00382 0.01355 -0.00004 2 2S -0.14968 -0.08785 -0.00257 -0.00914 0.00003 3 2PX 0.03157 -0.06513 -0.11321 0.09500 0.19386 4 2PY -0.02783 0.02378 0.09603 0.10245 -0.09342 5 2PZ -0.00005 -0.00001 0.00019 -0.00002 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0.00113 13 2S -0.00004 0.34805 0.07764 -0.16489 0.00572 14 2PX 0.03782 -0.30247 -0.07156 -0.05266 0.03089 15 2PY -0.49036 -0.03464 0.04520 -0.01715 -0.37658 16 2PZ 0.00000 -0.00018 -0.00004 0.00003 0.00000 17 3S 0.00000 0.53725 0.11989 0.82081 -0.02832 18 3PX 0.06409 -0.84598 -0.13778 -1.24683 0.07278 19 3PY -0.83099 0.07555 -0.64159 -0.10951 -0.38204 20 3PZ 0.00000 -0.00071 -0.00016 -0.00066 0.00002 21 4 H 1S 0.00000 0.02352 0.00525 -0.06152 0.00212 22 2S -0.00002 0.42263 0.09415 0.65546 -0.02262 23 5 B 1S -0.00003 -0.01427 0.01554 0.01734 0.02777 24 2S -0.00041 -0.24140 0.26301 0.08736 0.14005 25 2PX 0.40555 -0.08728 0.15957 0.24839 -0.19093 26 2PY 0.27814 0.19592 -0.16902 0.20473 -0.07543 27 2PZ -0.00029 -0.00030 -0.00009 -0.00008 -0.00002 28 3S -0.00041 -0.37236 0.40564 -0.43507 -0.69654 29 3PX 0.68800 -0.71934 -0.00152 -0.10435 -0.76920 30 3PY 0.47178 0.21146 -0.76681 0.73258 0.76071 31 3PZ -0.00043 -0.00022 -0.00001 -0.00027 0.00002 32 6 H 1S -0.00002 -0.01628 0.01762 0.03261 0.05219 33 2S -0.00020 -0.29321 0.31872 -0.34741 -0.55635 34 7 N 1S 0.00000 0.01140 0.00254 0.00504 -0.00017 35 2S 0.00001 0.08996 0.02011 -1.54016 0.05328 36 2PX 0.04808 -0.78678 -0.18179 -0.12382 -0.00214 37 2PY -0.62381 -0.07804 0.06387 -0.00665 0.08364 38 2PZ 0.00000 -0.00024 -0.00005 0.00020 -0.00001 39 3S 0.00000 -0.37927 -0.08465 2.58998 -0.08960 40 3PX -0.11499 1.75435 0.43267 0.35873 -0.00236 41 3PY 1.49180 0.24968 -0.47947 0.02312 -0.13172 42 3PZ 0.00000 0.00059 0.00013 -0.00079 0.00003 43 8 H 1S 0.00001 0.64498 0.14390 -0.17506 0.00604 44 2S 0.00002 0.22417 0.05002 -0.05331 0.00185 45 9 N 1S 0.00000 -0.00350 -0.01116 -0.00237 0.00445 46 2S 0.00011 -0.02758 -0.08781 0.72385 -1.36023 47 2PX -0.56378 -0.03593 -0.35604 -0.09171 0.01185 48 2PY 0.27091 -0.25164 -0.68607 -0.02066 0.11573 49 2PZ -0.00028 -0.00004 -0.00035 -0.00004 -0.00005 50 3S -0.00030 0.11633 0.37080 -1.21724 2.28745 51 3PX 1.34798 -0.21751 0.89018 0.17734 -0.08139 52 3PY -0.64748 0.70553 1.48994 0.10230 -0.31299 53 3PZ 0.00057 0.00028 0.00102 0.00007 0.00026 54 10 H 1S 0.00044 -0.19775 -0.63043 0.08229 -0.15465 55 2S 0.00041 -0.06881 -0.21894 0.02507 -0.04697 56 11 N 1S 0.00000 -0.00791 0.00861 -0.00267 -0.00427 57 2S -0.00011 -0.06227 0.06781 0.81598 1.30722 58 2PX 0.51556 -0.26129 0.38224 -0.09560 -0.02292 59 2PY 0.35410 0.48504 -0.46097 0.01410 0.11184 60 2PZ 0.00028 -0.00018 0.00030 -0.00003 0.00005 61 3S 0.00032 0.26283 -0.28620 -1.37220 -2.19834 62 3PX -1.23274 0.37431 -1.04851 0.19933 0.11497 63 3PY -0.84638 -1.22902 0.89885 -0.09420 -0.29108 64 3PZ -0.00057 0.00068 -0.00080 0.00005 -0.00026 65 12 H 1S -0.00042 -0.44695 0.48668 0.09277 0.14861 66 2S -0.00042 -0.15531 0.16896 0.02827 0.04515 66 V Eigenvalues -- 2.62766 1 1 B 1S -0.00694 2 2S -0.40204 3 2PX -0.11016 4 2PY -0.23000 5 2PZ -0.00012 6 3S -0.35082 7 3PX -0.28806 8 3PY -0.60133 9 3PZ -0.00028 10 2 H 1S 0.04329 11 2S -0.38324 12 3 B 1S -0.00696 13 2S -0.40209 14 2PX 0.25429 15 2PY 0.01958 16 2PZ 0.00007 17 3S -0.35110 18 3PX 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0.00004 60 2PZ 0.00000 0.00000 -0.00022 0.00000 0.00000 61 3S 0.00011 -0.00489 0.00000 0.00001 0.00034 62 3PX 0.00156 -0.00013 0.00000 0.00000 0.00002 63 3PY 0.00016 -0.00636 0.00000 0.00002 0.00085 64 3PZ 0.00000 0.00000 -0.00407 0.00000 0.00000 65 12 H 1S 0.00000 0.00002 0.00000 0.00000 0.00000 66 2S 0.00010 0.00078 0.00000 0.00000 -0.00005 56 57 58 59 60 56 11 N 1S 2.04609 57 2S 0.02400 0.10946 58 2PX 0.00000 0.00000 0.36224 59 2PY 0.00000 0.00000 0.00000 0.34845 60 2PZ 0.00000 0.00000 0.00000 0.00000 0.38095 61 3S -0.08668 0.21245 0.00000 0.00000 0.00000 62 3PX 0.00000 0.00000 0.16802 0.00000 0.00000 63 3PY 0.00000 0.00000 0.00000 0.15881 0.00000 64 3PZ 0.00000 0.00000 0.00000 0.00000 0.22504 65 12 H 1S -0.00100 0.00825 0.01698 0.03618 0.00000 66 2S 0.00017 0.00374 0.00892 0.01901 0.00000 61 62 63 64 65 61 3S 1.06749 62 3PX 0.00000 0.29547 63 3PY 0.00000 0.00000 0.27480 64 3PZ 0.00000 0.00000 0.00000 0.50097 65 12 H 1S 0.04800 0.03258 0.06940 0.00000 0.17604 66 2S 0.00544 0.02452 0.05224 0.00000 0.07868 66 66 2S 0.09305 Gross orbital populations: 1 1 1 B 1S 1.98551 2 2S 0.39064 3 2PX 0.50649 4 2PY 0.55012 5 2PZ 0.22022 6 3S 0.39381 7 3PX 0.06589 8 3PY 0.14317 9 3PZ 0.25498 10 2 H 1S 0.46513 11 2S 0.55720 12 3 B 1S 1.98551 13 2S 0.39064 14 2PX 0.56271 15 2PY 0.49397 16 2PZ 0.22025 17 3S 0.39374 18 3PX 0.16546 19 3PY 0.04356 20 3PZ 0.25502 21 4 H 1S 0.46514 22 2S 0.55717 23 5 B 1S 1.98551 24 2S 0.39065 25 2PX 0.51573 26 2PY 0.54088 27 2PZ 0.22023 28 3S 0.39379 29 3PX 0.08223 30 3PY 0.12678 31 3PZ 0.25495 32 6 H 1S 0.46513 33 2S 0.55718 34 7 N 1S 1.98631 35 2S 0.37424 36 2PX 0.59859 37 2PY 0.65576 38 2PZ 0.64189 39 3S 1.31811 40 3PX 0.63324 41 3PY 0.68086 42 3PZ 0.88288 43 8 H 1S 0.45264 44 2S 0.24232 45 9 N 1S 1.98631 46 2S 0.37424 47 2PX 0.64530 48 2PY 0.60906 49 2PZ 0.64191 50 3S 1.31813 51 3PX 0.67215 52 3PY 0.64193 53 3PZ 0.88289 54 10 H 1S 0.45264 55 2S 0.24233 56 11 N 1S 1.98631 57 2S 0.37425 58 2PX 0.63762 59 2PY 0.61674 60 2PZ 0.64189 61 3S 1.31810 62 3PX 0.66575 63 3PY 0.64834 64 3PZ 0.88288 65 12 H 1S 0.45264 66 2S 0.24232 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.434077 0.396231 -0.020275 0.002314 -0.020282 0.002314 2 H 0.396231 0.692674 0.002313 -0.000040 0.002314 -0.000040 3 B -0.020275 0.002313 3.434139 0.396246 -0.020292 0.002313 4 H 0.002314 -0.000040 0.396246 0.692654 0.002314 -0.000040 5 B -0.020282 0.002314 -0.020292 0.002314 3.434044 0.396231 6 H 0.002314 -0.000040 0.002313 -0.000040 0.396231 0.692656 7 N 0.387063 -0.032093 -0.006258 0.000012 0.387074 -0.032088 8 H -0.026086 -0.003481 0.000725 0.000003 -0.026084 -0.003481 9 N -0.006257 0.000012 0.387068 -0.032094 0.387045 -0.032086 10 H 0.000725 0.000003 -0.026098 -0.003482 -0.026071 -0.003479 11 N 0.387081 -0.032081 0.387081 -0.032092 -0.006255 0.000012 12 H -0.026075 -0.003481 -0.026093 -0.003484 0.000725 0.000003 7 8 9 10 11 12 1 B 0.387063 -0.026086 -0.006257 0.000725 0.387081 -0.026075 2 H -0.032093 -0.003481 0.000012 0.000003 -0.032081 -0.003481 3 B -0.006258 0.000725 0.387068 -0.026098 0.387081 -0.026093 4 H 0.000012 0.000003 -0.032094 -0.003482 -0.032092 -0.003484 5 B 0.387074 -0.026084 0.387045 -0.026071 -0.006255 0.000725 6 H -0.032088 -0.003481 -0.032086 -0.003479 0.000012 0.000003 7 N 6.789203 0.324436 -0.024008 0.001287 -0.024020 0.001287 8 H 0.324436 0.426448 0.001287 -0.000047 0.001287 -0.000047 9 N -0.024008 0.001287 6.789263 0.324431 -0.024027 0.001288 10 H 0.001287 -0.000047 0.324431 0.426464 0.001287 -0.000047 11 N -0.024020 0.001287 -0.024027 0.001287 6.789165 0.324440 12 H 0.001287 -0.000047 0.001288 -0.000047 0.324440 0.426445 Mulliken atomic charges: 1 1 B 0.489169 2 H -0.022332 3 B 0.489133 4 H -0.022312 5 B 0.489238 6 H -0.022315 7 N -0.771894 8 H 0.305042 9 N -0.771921 10 H 0.305029 11 N -0.771878 12 H 0.305040 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.466837 3 B 0.466822 5 B 0.466923 7 N -0.466852 9 N -0.466892 11 N -0.466838 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 B 0.821753 2 H -0.198377 3 B 0.821681 4 H -0.198370 5 B 0.821889 6 H -0.198405 7 N -0.829419 8 H 0.205956 9 N -0.829381 10 H 0.205873 11 N -0.829129 12 H 0.205929 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 B 0.623376 2 H 0.000000 3 B 0.623312 4 H 0.000000 5 B 0.623484 6 H 0.000000 7 N -0.623463 8 H 0.000000 9 N -0.623508 10 H 0.000000 11 N -0.623200 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 484.6575 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.0000 Z= 0.0013 Tot= 0.0013 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.4292 YY= -33.4303 ZZ= -37.5852 XY= -0.0003 XZ= 0.0075 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3857 YY= 1.3846 ZZ= -2.7703 XY= -0.0003 XZ= 0.0075 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.9222 YYY= 3.5075 ZZZ= 0.0023 XYY= 14.9228 XXY= -3.5076 XXZ= -0.0013 XZZ= -0.0002 YZZ= 0.0003 YYZ= 0.0221 XYZ= -0.0018 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -308.8662 YYYY= -308.8667 ZZZZ= -37.5100 XXXY= -0.0021 XXXZ= 0.0040 YYYX= 0.0001 YYYZ= 0.0049 ZZZX= 0.0004 ZZZY= 0.0001 XXYY= -102.9497 XXZZ= -63.6440 YYZZ= -63.6405 XXYZ= -0.0028 YYXZ= 0.0200 ZZXY= -0.0003 N-N= 1.958699753088D+02 E-N=-9.522722300929D+02 KE= 2.388072779655D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.240520 21.837538 2 O -14.240434 21.833183 3 O -14.240423 21.833204 4 O -6.712179 10.735617 5 O -6.711988 10.747485 6 O -6.711964 10.747423 7 O -0.886294 1.838544 8 O -0.833562 1.981547 9 O -0.833554 1.981551 10 O -0.551781 1.256231 11 O -0.527180 1.435776 12 O -0.527170 1.435845 13 O -0.435061 1.450584 14 O -0.435044 1.450591 15 O -0.433146 1.554388 16 O -0.389982 0.887343 17 O -0.359163 1.123705 18 O -0.322343 1.170683 19 O -0.322339 1.170637 20 O -0.273043 1.465860 21 O -0.273030 1.465903 22 V 0.025772 1.089553 23 V 0.025786 1.089572 24 V 0.109012 1.242943 25 V 0.126559 1.456392 26 V 0.142928 1.300604 27 V 0.142934 1.300600 28 V 0.189258 1.228075 29 V 0.210558 1.191724 30 V 0.210575 1.191750 31 V 0.256539 0.814688 32 V 0.289863 1.190050 33 V 0.289867 1.190125 34 V 0.348089 1.267527 35 V 0.371004 1.658104 36 V 0.371030 1.658362 37 V 0.444218 1.649456 38 V 0.467846 1.506725 39 V 0.467856 1.506766 40 V 0.506474 1.584297 41 V 0.506499 1.584254 42 V 0.554316 1.546582 43 V 0.605127 2.456481 44 V 0.605158 2.456473 45 V 0.705641 3.140995 46 V 0.752591 3.005258 47 V 0.966516 2.593816 48 V 0.966561 2.593673 49 V 1.070768 3.346478 50 V 1.096430 3.012538 51 V 1.096445 3.012401 52 V 1.148282 3.818615 53 V 1.148287 3.818632 54 V 1.169669 2.486631 55 V 1.169681 2.486600 56 V 1.186577 2.602606 57 V 1.266371 3.825417 58 V 1.438457 3.176597 59 V 1.502691 3.834475 60 V 1.502730 3.834277 61 V 1.604117 4.024838 62 V 1.667750 3.818089 63 V 1.667839 3.818040 64 V 2.534929 4.935961 65 V 2.534981 4.935957 66 V 2.627658 4.849799 Total kinetic energy from orbitals= 2.388072779655D+02 Exact polarizability: 59.823 0.000 59.822 0.006 0.000 23.889 Approx polarizability: 81.283 0.000 81.282 0.001 0.000 30.029 ******************************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: ross_borazine_vib Storage needed: 13578 in NPA, 17775 in NBO ( 33553967 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 B 1 S Cor( 1S) 1.99885 -6.62867 2 B 1 S Val( 2S) 0.64699 0.03349 3 B 1 S Ryd( 3S) 0.00053 0.81491 4 B 1 px Val( 2p) 0.50261 0.16332 5 B 1 px Ryd( 3p) 0.00367 0.50985 6 B 1 py Val( 2p) 0.67866 0.18749 7 B 1 py Ryd( 3p) 0.00212 0.57553 8 B 1 pz Val( 2p) 0.42095 -0.00618 9 B 1 pz Ryd( 3p) 0.00204 0.46818 10 H 2 S Val( 1S) 1.09549 -0.00380 11 H 2 S Ryd( 2S) 0.00063 0.91024 12 B 3 S Cor( 1S) 1.99885 -6.62862 13 B 3 S Val( 2S) 0.64693 0.03356 14 B 3 S Ryd( 3S) 0.00053 0.81491 15 B 3 px Val( 2p) 0.72943 0.19449 16 B 3 px Ryd( 3p) 0.00167 0.59447 17 B 3 py Val( 2p) 0.45189 0.15638 18 B 3 py Ryd( 3p) 0.00412 0.49092 19 B 3 pz Val( 2p) 0.42100 -0.00616 20 B 3 pz Ryd( 3p) 0.00204 0.46815 21 H 4 S Val( 1S) 1.09549 -0.00377 22 H 4 S Ryd( 2S) 0.00063 0.91025 23 B 5 S Cor( 1S) 1.99885 -6.62866 24 B 5 S Val( 2S) 0.64699 0.03351 25 B 5 S Ryd( 3S) 0.00053 0.81492 26 B 5 px Val( 2p) 0.53990 0.16845 27 B 5 px Ryd( 3p) 0.00334 0.52381 28 B 5 py Val( 2p) 0.64138 0.18237 29 B 5 py Ryd( 3p) 0.00245 0.56167 30 B 5 pz Val( 2p) 0.42093 -0.00617 31 B 5 pz Ryd( 3p) 0.00204 0.46819 32 H 6 S Val( 1S) 1.09549 -0.00380 33 H 6 S Ryd( 2S) 0.00063 0.91025 34 N 7 S Cor( 1S) 1.99933 -14.03534 35 N 7 S Val( 2S) 1.39601 -0.63571 36 N 7 S Ryd( 3S) 0.00008 2.52294 37 N 7 px Val( 2p) 1.47028 -0.23855 38 N 7 px Ryd( 3p) 0.00121 1.51711 39 N 7 py Val( 2p) 1.61374 -0.29251 40 N 7 py Ryd( 3p) 0.00045 1.48374 41 N 7 pz Val( 2p) 1.57690 -0.21713 42 N 7 pz Ryd( 3p) 0.00010 1.18612 43 H 8 S Val( 1S) 0.58810 0.09150 44 H 8 S Ryd( 2S) 0.00126 0.87062 45 N 9 S Cor( 1S) 1.99933 -14.03532 46 N 9 S Val( 2S) 1.39599 -0.63569 47 N 9 S Ryd( 3S) 0.00008 2.52299 48 N 9 px Val( 2p) 1.58750 -0.28263 49 N 9 px Ryd( 3p) 0.00059 1.48990 50 N 9 py Val( 2p) 1.49652 -0.24841 51 N 9 py Ryd( 3p) 0.00107 1.51096 52 N 9 pz Val( 2p) 1.57691 -0.21712 53 N 9 pz Ryd( 3p) 0.00010 1.18613 54 H 10 S Val( 1S) 0.58811 0.09149 55 H 10 S Ryd( 2S) 0.00126 0.87064 56 N 11 S Cor( 1S) 1.99933 -14.03533 57 N 11 S Val( 2S) 1.39599 -0.63570 58 N 11 S Ryd( 3S) 0.00008 2.52297 59 N 11 px Val( 2p) 1.56823 -0.27540 60 N 11 px Ryd( 3p) 0.00069 1.49439 61 N 11 py Val( 2p) 1.51581 -0.25567 62 N 11 py Ryd( 3p) 0.00097 1.50646 63 N 11 pz Val( 2p) 1.57690 -0.21713 64 N 11 pz Ryd( 3p) 0.00010 1.18613 65 H 12 S Val( 1S) 0.58810 0.09149 66 H 12 S Ryd( 2S) 0.00126 0.87063 WARNING: 1 low occupancy (<1.9990e) core orbital found on B 1 1 low occupancy (<1.9990e) core orbital found on B 3 1 low occupancy (<1.9990e) core orbital found on B 5 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 0.74359 1.99885 2.24920 0.00835 4.25641 H 2 -0.09612 0.00000 1.09549 0.00063 1.09612 B 3 0.74354 1.99885 2.24925 0.00836 4.25646 H 4 -0.09611 0.00000 1.09549 0.00063 1.09611 B 5 0.74361 1.99885 2.24919 0.00835 4.25639 H 6 -0.09611 0.00000 1.09549 0.00063 1.09611 N 7 -1.05811 1.99933 6.05693 0.00185 8.05811 H 8 0.41064 0.00000 0.58810 0.00126 0.58936 N 9 -1.05810 1.99933 6.05692 0.00185 8.05810 H 10 0.41063 0.00000 0.58811 0.00126 0.58937 N 11 -1.05810 1.99933 6.05692 0.00185 8.05810 H 12 0.41064 0.00000 0.58810 0.00126 0.58936 ======================================================================= * Total * 0.00000 11.99455 29.96920 0.03624 42.00000 Natural Population -------------------------------------------------------- Core 11.99455 ( 99.9546% of 12) Valence 29.96920 ( 99.8973% of 30) Natural Minimal Basis 41.96376 ( 99.9137% of 42) Natural Rydberg Basis 0.03624 ( 0.0863% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- B 1 [core]2S( 0.65)2p( 1.60)3p( 0.01) H 2 1S( 1.10) B 3 [core]2S( 0.65)2p( 1.60)3p( 0.01) H 4 1S( 1.10) B 5 [core]2S( 0.65)2p( 1.60)3p( 0.01) H 6 1S( 1.10) N 7 [core]2S( 1.40)2p( 4.66) H 8 1S( 0.59) N 9 [core]2S( 1.40)2p( 4.66) H 10 1S( 0.59) N 11 [core]2S( 1.40)2p( 4.66) H 12 1S( 0.59) 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 40.55038 1.44962 6 12 0 3 3 3 0.03 2(2) 1.90 40.55038 1.44962 6 12 0 3 3 3 0.03 3(1) 1.80 40.55038 1.44962 6 12 0 3 3 3 0.03 4(2) 1.80 40.55038 1.44962 6 12 0 3 3 3 0.03 5(1) 1.70 41.21922 0.78078 6 15 0 0 0 3 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals WARNING: 1 low occupancy (<1.9990e) core orbital found on B 1 1 low occupancy (<1.9990e) core orbital found on B 3 1 low occupancy (<1.9990e) core orbital found on B 5 -------------------------------------------------------- Core 11.99456 ( 99.955% of 12) Valence Lewis 29.22467 ( 97.416% of 30) ================== ============================ Total Lewis 41.21922 ( 98.141% of 42) ----------------------------------------------------- Valence non-Lewis 0.75987 ( 1.809% of 42) Rydberg non-Lewis 0.02090 ( 0.050% of 42) ================== ============================ Total non-Lewis 0.78078 ( 1.859% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98770) BD ( 1) B 1 - H 2 ( 45.04%) 0.6711* B 1 s( 37.52%)p 1.67( 62.48%) -0.0006 0.6125 -0.0068 -0.3414 0.0030 -0.7129 0.0062 0.0001 0.0000 ( 54.96%) 0.7413* H 2 s(100.00%) 1.0000 -0.0002 2. (1.98483) BD ( 1) B 1 - N 7 ( 22.80%) 0.4775* B 1 s( 31.25%)p 2.20( 68.75%) -0.0005 0.5589 0.0084 -0.4485 -0.0530 0.6949 0.0248 0.0003 0.0001 ( 77.20%) 0.8786* N 7 s( 39.24%)p 1.55( 60.76%) 0.0001 0.6264 -0.0015 0.3811 -0.0147 -0.6798 0.0044 -0.0004 0.0000 3. (1.98483) BD ( 1) B 1 - N 11 ( 22.80%) 0.4775* B 1 s( 31.25%)p 2.20( 68.75%) 0.0005 -0.5590 -0.0084 -0.8226 -0.0525 -0.0862 0.0258 0.0003 0.0000 ( 77.20%) 0.8786* N 11 s( 39.24%)p 1.55( 60.76%) -0.0001 -0.6264 0.0015 0.7686 -0.0127 0.1293 0.0087 0.0004 0.0000 4. (1.79992) BD ( 2) B 1 - N 11 ( 13.93%) 0.3733* B 1 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0001 0.0000 0.0004 0.0001 -0.0001 0.0000 0.9978 -0.0669 ( 86.07%) 0.9277* N 11 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0001 0.0000 -0.0007 0.0000 0.0005 0.0000 1.0000 0.0079 5. (1.98769) BD ( 1) B 3 - H 4 ( 45.04%) 0.6711* B 3 s( 37.52%)p 1.67( 62.48%) -0.0006 0.6125 -0.0068 0.7881 -0.0069 0.0608 -0.0005 0.0006 0.0000 ( 54.96%) 0.7413* H 4 s(100.00%) 1.0000 -0.0002 6. (1.98483) BD ( 1) B 3 - N 9 ( 22.80%) 0.4775* B 3 s( 31.25%)p 2.20( 68.75%) -0.0005 0.5590 0.0084 -0.4859 -0.0039 0.6693 0.0584 -0.0003 0.0000 ( 77.20%) 0.8786* N 9 s( 39.24%)p 1.55( 60.76%) 0.0001 0.6264 -0.0015 0.4961 0.0012 -0.6010 0.0153 0.0000 0.0000 7. (1.79997) BD ( 2) B 3 - N 9 ( 13.94%) 0.3733* B 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.0008 0.0000 -0.0001 0.0001 0.9978 -0.0669 ( 86.06%) 0.9277* N 9 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0002 0.0000 -0.0006 0.0000 -0.0006 0.0000 1.0000 0.0079 8. (1.98483) BD ( 1) B 3 - N 11 ( 22.80%) 0.4775* B 3 s( 31.25%)p 2.20( 68.75%) -0.0005 0.5589 0.0084 -0.3776 0.0051 -0.7359 -0.0583 -0.0004 0.0000 ( 77.20%) 0.8786* N 11 s( 39.24%)p 1.55( 60.76%) 0.0001 0.6264 -0.0015 0.3981 0.0035 0.6700 -0.0150 0.0000 0.0000 9. (1.98770) BD ( 1) B 5 - H 6 ( 45.04%) 0.6711* B 5 s( 37.52%)p 1.67( 62.48%) -0.0006 0.6125 -0.0068 -0.4467 0.0039 0.6521 -0.0057 -0.0001 0.0000 ( 54.96%) 0.7413* H 6 s(100.00%) 1.0000 -0.0002 10. (1.98483) BD ( 1) B 5 - N 7 ( 22.80%) 0.4775* B 5 s( 31.25%)p 2.20( 68.75%) -0.0005 0.5589 0.0084 -0.3367 -0.0486 -0.7555 -0.0326 0.0005 0.0001 ( 77.20%) 0.8786* N 7 s( 39.24%)p 1.55( 60.76%) 0.0001 0.6264 -0.0015 0.2724 -0.0139 0.7302 -0.0066 -0.0003 0.0000 11. (1.79994) BD ( 2) B 5 - N 7 ( 13.93%) 0.3733* B 5 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0002 0.0000 0.0003 0.0000 0.0004 0.0000 0.9978 -0.0669 ( 86.07%) 0.9277* N 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0005 0.0000 0.0000 0.0000 -0.0001 0.0000 1.0000 0.0079 12. (1.98483) BD ( 1) B 5 - N 9 ( 22.80%) 0.4775* B 5 s( 31.25%)p 2.20( 68.75%) 0.0005 -0.5590 -0.0084 -0.8261 -0.0480 -0.0410 -0.0335 0.0002 0.0000 ( 77.20%) 0.8786* N 9 s( 39.24%)p 1.55( 60.76%) -0.0001 -0.6264 0.0015 0.7793 -0.0112 -0.0099 -0.0106 0.0003 0.0000 13. (1.98426) BD ( 1) N 7 - H 8 ( 70.80%) 0.8414* N 7 s( 21.47%)p 3.66( 78.53%) 0.0002 -0.4634 -0.0046 0.8835 0.0114 0.0681 0.0009 0.0003 0.0000 ( 29.20%) 0.5403* H 8 s(100.00%) -1.0000 -0.0005 14. (1.98426) BD ( 1) N 9 - H 10 ( 70.80%) 0.8414* N 9 s( 21.47%)p 3.66( 78.53%) -0.0002 0.4633 0.0046 0.3828 0.0049 0.7991 0.0103 0.0008 0.0000 ( 29.20%) 0.5403* H 10 s(100.00%) 1.0000 0.0005 15. (1.98426) BD ( 1) N 11 - H 12 ( 70.80%) 0.8414* N 11 s( 21.47%)p 3.66( 78.53%) -0.0002 0.4633 0.0046 0.5008 0.0065 -0.7310 -0.0094 0.0008 0.0000 ( 29.20%) 0.5403* H 12 s(100.00%) 1.0000 0.0005 16. (1.99885) CR ( 1) B 1 s(100.00%) 1.0000 0.0009 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 17. (1.99885) CR ( 1) B 3 s(100.00%) 1.0000 0.0009 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99885) CR ( 1) B 5 s(100.00%) 1.0000 0.0009 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 19. (1.99934) CR ( 1) N 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99934) CR ( 1) N 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 21. (1.99934) CR ( 1) N 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0001 0.0000 -0.0002 0.0000 0.0000 0.0000 22. (0.00203) RY*( 1) B 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.0746 0.8987 0.0358 -0.4306 -0.0001 -0.0009 23. (0.00177) RY*( 2) B 1 s( 8.45%)p10.83( 91.55%) 0.0000 -0.0049 0.2907 0.0009 0.4135 0.0018 0.8629 0.0000 -0.0002 24. (0.00032) RY*( 3) B 1 s( 91.53%)p 0.09( 8.47%) 0.0000 -0.0039 0.9567 -0.0060 -0.1256 -0.0125 -0.2621 0.0000 0.0005 25. (0.00007) RY*( 4) B 1 s( 0.00%)p 1.00(100.00%) 26. (0.00063) RY*( 1) H 2 s(100.00%) 0.0002 1.0000 27. (0.00203) RY*( 1) B 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0064 -0.0767 -0.0825 0.9936 -0.0001 0.0000 28. (0.00177) RY*( 2) B 3 s( 8.45%)p10.84( 91.55%) 0.0000 -0.0050 0.2906 -0.0020 -0.9540 -0.0002 -0.0737 0.0000 -0.0007 29. (0.00032) RY*( 3) B 3 s( 91.54%)p 0.09( 8.46%) 0.0000 -0.0039 0.9567 0.0138 0.2897 0.0011 0.0224 0.0000 0.0003 30. (0.00007) RY*( 4) B 3 s( 0.00%)p 1.00(100.00%) 31. (0.00063) RY*( 1) H 4 s(100.00%) 0.0002 1.0000 32. (0.00203) RY*( 1) B 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 -0.0683 0.8224 -0.0468 0.5628 0.0000 -0.0010 33. (0.00177) RY*( 2) B 5 s( 8.45%)p10.83( 91.55%) 0.0000 -0.0049 0.2907 0.0012 0.5403 -0.0017 -0.7896 0.0000 -0.0002 34. (0.00032) RY*( 3) B 5 s( 91.53%)p 0.09( 8.47%) 0.0000 -0.0039 0.9567 -0.0078 -0.1642 0.0114 0.2398 0.0000 0.0005 35. (0.00007) RY*( 4) B 5 s( 0.00%)p 1.00(100.00%) 36. (0.00063) RY*( 1) H 6 s(100.00%) 0.0002 1.0000 37. (0.00050) RY*( 1) N 7 s( 1.63%)p60.32( 98.37%) 0.0000 0.0231 0.1256 -0.0001 0.9888 0.0000 0.0770 0.0000 -0.0010 38. (0.00035) RY*( 2) N 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.0006 -0.0776 0.0078 0.9970 0.0000 0.0000 39. (0.00004) RY*( 3) N 7 s( 98.42%)p 0.02( 1.58%) 40. (0.00001) RY*( 4) N 7 s( 0.00%)p 1.00(100.00%) 41. (0.00126) RY*( 1) H 8 s(100.00%) -0.0005 1.0000 42. (0.00050) RY*( 1) N 9 s( 1.63%)p60.22( 98.37%) 0.0000 0.0231 0.1257 0.0000 -0.4286 0.0001 -0.8944 0.0000 0.0002 43. (0.00035) RY*( 2) N 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0071 0.9018 -0.0034 -0.4321 0.0000 -0.0001 44. (0.00004) RY*( 3) N 9 s( 98.42%)p 0.02( 1.58%) 45. (0.00001) RY*( 4) N 9 s( 0.00%)p 1.00(100.00%) 46. (0.00126) RY*( 1) H 10 s(100.00%) -0.0005 1.0000 47. (0.00050) RY*( 1) N 11 s( 1.63%)p60.21( 98.37%) 0.0000 0.0231 0.1257 0.0000 -0.5603 -0.0001 0.8184 0.0000 0.0002 48. (0.00035) RY*( 2) N 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0065 0.8251 0.0044 0.5649 0.0000 -0.0001 49. (0.00004) RY*( 3) N 11 s( 98.42%)p 0.02( 1.58%) 50. (0.00001) RY*( 4) N 11 s( 0.00%)p 1.00(100.00%) 51. (0.00126) RY*( 1) H 12 s(100.00%) -0.0005 1.0000 52. (0.00692) BD*( 1) B 1 - H 2 ( 54.96%) 0.7413* B 1 s( 37.52%)p 1.67( 62.48%) -0.0006 0.6125 -0.0068 -0.3414 0.0030 -0.7129 0.0062 0.0001 0.0000 ( 45.04%) -0.6711* H 2 s(100.00%) 1.0000 -0.0002 53. (0.01701) BD*( 1) B 1 - N 7 ( 77.20%) 0.8786* B 1 s( 31.25%)p 2.20( 68.75%) -0.0005 0.5589 0.0084 -0.4485 -0.0530 0.6949 0.0248 0.0003 0.0001 ( 22.80%) -0.4775* N 7 s( 39.24%)p 1.55( 60.76%) 0.0001 0.6264 -0.0015 0.3811 -0.0147 -0.6798 0.0044 -0.0004 0.0000 54. (0.01701) BD*( 1) B 1 - N 11 ( 77.20%) 0.8786* B 1 s( 31.25%)p 2.20( 68.75%) 0.0005 -0.5590 -0.0084 -0.8226 -0.0525 -0.0862 0.0258 0.0003 0.0000 ( 22.80%) -0.4775* N 11 s( 39.24%)p 1.55( 60.76%) -0.0001 -0.6264 0.0015 0.7686 -0.0127 0.1293 0.0087 0.0004 0.0000 55. (0.19999) BD*( 2) B 1 - N 11 ( 86.07%) 0.9277* B 1 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0001 0.0000 0.0004 0.0001 -0.0001 0.0000 0.9978 -0.0669 ( 13.93%) -0.3733* N 11 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0001 0.0000 -0.0007 0.0000 0.0005 0.0000 1.0000 0.0079 56. (0.00692) BD*( 1) B 3 - H 4 ( 54.96%) 0.7413* B 3 s( 37.52%)p 1.67( 62.48%) -0.0006 0.6125 -0.0068 0.7881 -0.0069 0.0608 -0.0005 0.0006 0.0000 ( 45.04%) -0.6711* H 4 s(100.00%) 1.0000 -0.0002 57. (0.01701) BD*( 1) B 3 - N 9 ( 77.20%) 0.8786* B 3 s( 31.25%)p 2.20( 68.75%) -0.0005 0.5590 0.0084 -0.4859 -0.0039 0.6693 0.0584 -0.0003 0.0000 ( 22.80%) -0.4775* N 9 s( 39.24%)p 1.55( 60.76%) 0.0001 0.6264 -0.0015 0.4961 0.0012 -0.6010 0.0153 0.0000 0.0000 58. (0.20000) BD*( 2) B 3 - N 9 ( 86.06%) 0.9277* B 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.0008 0.0000 -0.0001 0.0001 0.9978 -0.0669 ( 13.94%) -0.3733* N 9 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0002 0.0000 -0.0006 0.0000 -0.0006 0.0000 1.0000 0.0079 59. (0.01701) BD*( 1) B 3 - N 11 ( 77.20%) 0.8786* B 3 s( 31.25%)p 2.20( 68.75%) -0.0005 0.5589 0.0084 -0.3776 0.0051 -0.7359 -0.0583 -0.0004 0.0000 ( 22.80%) -0.4775* N 11 s( 39.24%)p 1.55( 60.76%) 0.0001 0.6264 -0.0015 0.3981 0.0035 0.6700 -0.0150 0.0000 0.0000 60. (0.00692) BD*( 1) B 5 - H 6 ( 54.96%) 0.7413* B 5 s( 37.52%)p 1.67( 62.48%) -0.0006 0.6125 -0.0068 -0.4467 0.0039 0.6521 -0.0057 -0.0001 0.0000 ( 45.04%) -0.6711* H 6 s(100.00%) 1.0000 -0.0002 61. (0.01701) BD*( 1) B 5 - N 7 ( 77.20%) 0.8786* B 5 s( 31.25%)p 2.20( 68.75%) -0.0005 0.5589 0.0084 -0.3367 -0.0486 -0.7555 -0.0326 0.0005 0.0001 ( 22.80%) -0.4775* N 7 s( 39.24%)p 1.55( 60.76%) 0.0001 0.6264 -0.0015 0.2724 -0.0139 0.7302 -0.0066 -0.0003 0.0000 62. (0.19995) BD*( 2) B 5 - N 7 ( 86.07%) 0.9277* B 5 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0002 0.0000 0.0003 0.0000 0.0004 0.0000 0.9978 -0.0669 ( 13.93%) -0.3733* N 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0005 0.0000 0.0000 0.0000 -0.0001 0.0000 1.0000 0.0079 63. (0.01701) BD*( 1) B 5 - N 9 ( 77.20%) 0.8786* B 5 s( 31.25%)p 2.20( 68.75%) 0.0005 -0.5590 -0.0084 -0.8261 -0.0480 -0.0410 -0.0335 0.0002 0.0000 ( 22.80%) -0.4775* N 9 s( 39.24%)p 1.55( 60.76%) -0.0001 -0.6264 0.0015 0.7793 -0.0112 -0.0099 -0.0106 0.0003 0.0000 64. (0.01237) BD*( 1) N 7 - H 8 ( 29.20%) 0.5403* N 7 s( 21.47%)p 3.66( 78.53%) -0.0002 0.4634 0.0046 -0.8835 -0.0114 -0.0681 -0.0009 -0.0003 0.0000 ( 70.80%) -0.8414* H 8 s(100.00%) 1.0000 0.0005 65. (0.01237) BD*( 1) N 9 - H 10 ( 29.20%) 0.5403* N 9 s( 21.47%)p 3.66( 78.53%) 0.0002 -0.4633 -0.0046 -0.3828 -0.0049 -0.7991 -0.0103 -0.0008 0.0000 ( 70.80%) -0.8414* H 10 s(100.00%) -1.0000 -0.0005 66. (0.01237) BD*( 1) N 11 - H 12 ( 29.20%) 0.5403* N 11 s( 21.47%)p 3.66( 78.53%) 0.0002 -0.4633 -0.0046 -0.5008 -0.0065 0.7310 0.0094 -0.0008 0.0000 ( 70.80%) -0.8414* H 12 s(100.00%) -1.0000 -0.0005 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) B 1 - N 7 90.0 122.9 90.0 124.9 2.0 90.0 298.5 4.4 3. BD ( 1) B 1 - N 11 90.0 5.9 90.0 3.9 2.0 90.0 190.3 4.4 4. BD ( 2) B 1 - N 11 90.0 5.9 0.0 0.0 90.0 180.0 0.0 90.0 6. BD ( 1) B 3 - N 9 90.0 125.9 90.0 123.9 2.0 90.0 310.3 4.4 7. BD ( 2) B 3 - N 9 90.0 125.9 0.0 0.0 90.0 180.0 0.0 90.0 8. BD ( 1) B 3 - N 11 90.0 242.9 90.0 244.9 2.0 90.0 58.5 4.4 10. BD ( 1) B 5 - N 7 90.0 245.9 90.0 243.9 2.0 90.0 70.3 4.4 11. BD ( 2) B 5 - N 7 90.0 245.9 180.0 0.0 90.0 0.0 0.0 90.0 12. BD ( 1) B 5 - N 9 90.0 2.9 90.0 4.9 2.0 90.0 178.5 4.4 55. BD*( 2) B 1 - N 11 90.0 5.9 0.0 0.0 90.0 180.0 0.0 90.0 58. BD*( 2) B 3 - N 9 90.0 125.9 0.0 0.0 90.0 180.0 0.0 90.0 62. BD*( 2) B 5 - N 7 90.0 245.9 180.0 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) B 1 - H 2 / 59. BD*( 1) B 3 - N 11 3.06 0.84 0.045 1. BD ( 1) B 1 - H 2 / 61. BD*( 1) B 5 - N 7 3.06 0.84 0.045 2. BD ( 1) B 1 - N 7 / 32. RY*( 1) B 5 0.77 1.16 0.027 2. BD ( 1) B 1 - N 7 / 60. BD*( 1) B 5 - H 6 1.64 1.19 0.040 2. BD ( 1) B 1 - N 7 / 61. BD*( 1) B 5 - N 7 5.07 1.12 0.067 2. BD ( 1) B 1 - N 7 / 63. BD*( 1) B 5 - N 9 1.29 1.12 0.034 2. BD ( 1) B 1 - N 7 / 64. BD*( 1) N 7 - H 8 1.46 1.08 0.035 2. BD ( 1) B 1 - N 7 / 66. BD*( 1) N 11 - H 12 1.59 1.08 0.037 3. BD ( 1) B 1 - N 11 / 27. RY*( 1) B 3 0.77 1.16 0.027 3. BD ( 1) B 1 - N 11 / 56. BD*( 1) B 3 - H 4 1.64 1.19 0.040 3. BD ( 1) B 1 - N 11 / 57. BD*( 1) B 3 - N 9 1.29 1.12 0.034 3. BD ( 1) B 1 - N 11 / 59. BD*( 1) B 3 - N 11 5.07 1.12 0.067 3. BD ( 1) B 1 - N 11 / 64. BD*( 1) N 7 - H 8 1.59 1.08 0.037 3. BD ( 1) B 1 - N 11 / 66. BD*( 1) N 11 - H 12 1.46 1.08 0.035 4. BD ( 2) B 1 - N 11 / 30. RY*( 4) B 3 0.53 0.75 0.019 4. BD ( 2) B 1 - N 11 / 55. BD*( 2) B 1 - N 11 0.69 0.30 0.013 4. BD ( 2) B 1 - N 11 / 58. BD*( 2) B 3 - N 9 41.70 0.30 0.101 4. BD ( 2) B 1 - N 11 / 62. BD*( 2) B 5 - N 7 0.63 0.30 0.012 5. BD ( 1) B 3 - H 4 / 54. BD*( 1) B 1 - N 11 3.06 0.84 0.045 5. BD ( 1) B 3 - H 4 / 63. BD*( 1) B 5 - N 9 3.06 0.84 0.045 6. BD ( 1) B 3 - N 9 / 32. RY*( 1) B 5 0.77 1.16 0.027 6. BD ( 1) B 3 - N 9 / 60. BD*( 1) B 5 - H 6 1.64 1.19 0.040 6. BD ( 1) B 3 - N 9 / 61. BD*( 1) B 5 - N 7 1.29 1.12 0.034 6. BD ( 1) B 3 - N 9 / 63. BD*( 1) B 5 - N 9 5.07 1.12 0.067 6. BD ( 1) B 3 - N 9 / 65. BD*( 1) N 9 - H 10 1.46 1.08 0.035 6. BD ( 1) B 3 - N 9 / 66. BD*( 1) N 11 - H 12 1.60 1.08 0.037 7. BD ( 2) B 3 - N 9 / 35. RY*( 4) B 5 0.53 0.75 0.019 7. BD ( 2) B 3 - N 9 / 55. BD*( 2) B 1 - N 11 0.63 0.30 0.012 7. BD ( 2) B 3 - N 9 / 58. BD*( 2) B 3 - N 9 0.69 0.30 0.013 7. BD ( 2) B 3 - N 9 / 62. BD*( 2) B 5 - N 7 41.69 0.30 0.101 8. BD ( 1) B 3 - N 11 / 22. RY*( 1) B 1 0.77 1.16 0.027 8. BD ( 1) B 3 - N 11 / 52. BD*( 1) B 1 - H 2 1.64 1.19 0.040 8. BD ( 1) B 3 - N 11 / 53. BD*( 1) B 1 - N 7 1.29 1.12 0.034 8. BD ( 1) B 3 - N 11 / 54. BD*( 1) B 1 - N 11 5.07 1.12 0.067 8. BD ( 1) B 3 - N 11 / 65. BD*( 1) N 9 - H 10 1.60 1.08 0.037 8. BD ( 1) B 3 - N 11 / 66. BD*( 1) N 11 - H 12 1.46 1.08 0.035 9. BD ( 1) B 5 - H 6 / 53. BD*( 1) B 1 - N 7 3.06 0.84 0.045 9. BD ( 1) B 5 - H 6 / 57. BD*( 1) B 3 - N 9 3.06 0.84 0.045 10. BD ( 1) B 5 - N 7 / 22. RY*( 1) B 1 0.77 1.16 0.027 10. BD ( 1) B 5 - N 7 / 52. BD*( 1) B 1 - H 2 1.64 1.19 0.040 10. BD ( 1) B 5 - N 7 / 53. BD*( 1) B 1 - N 7 5.07 1.12 0.067 10. BD ( 1) B 5 - N 7 / 54. BD*( 1) B 1 - N 11 1.29 1.12 0.034 10. BD ( 1) B 5 - N 7 / 64. BD*( 1) N 7 - H 8 1.46 1.08 0.035 10. BD ( 1) B 5 - N 7 / 65. BD*( 1) N 9 - H 10 1.60 1.08 0.037 11. BD ( 2) B 5 - N 7 / 25. RY*( 4) B 1 0.53 0.75 0.019 11. BD ( 2) B 5 - N 7 / 55. BD*( 2) B 1 - N 11 41.69 0.30 0.101 11. BD ( 2) B 5 - N 7 / 58. BD*( 2) B 3 - N 9 0.63 0.30 0.012 11. BD ( 2) B 5 - N 7 / 62. BD*( 2) B 5 - N 7 0.69 0.30 0.013 12. BD ( 1) B 5 - N 9 / 27. RY*( 1) B 3 0.77 1.16 0.027 12. BD ( 1) B 5 - N 9 / 56. BD*( 1) B 3 - H 4 1.64 1.19 0.040 12. BD ( 1) B 5 - N 9 / 57. BD*( 1) B 3 - N 9 5.07 1.12 0.067 12. BD ( 1) B 5 - N 9 / 59. BD*( 1) B 3 - N 11 1.29 1.12 0.034 12. BD ( 1) B 5 - N 9 / 64. BD*( 1) N 7 - H 8 1.59 1.08 0.037 12. BD ( 1) B 5 - N 9 / 65. BD*( 1) N 9 - H 10 1.46 1.08 0.035 13. BD ( 1) N 7 - H 8 / 23. RY*( 2) B 1 0.52 1.29 0.023 13. BD ( 1) N 7 - H 8 / 33. RY*( 2) B 5 0.52 1.29 0.023 13. BD ( 1) N 7 - H 8 / 52. BD*( 1) B 1 - H 2 0.58 1.11 0.023 13. BD ( 1) N 7 - H 8 / 53. BD*( 1) B 1 - N 7 0.96 1.04 0.028 13. BD ( 1) N 7 - H 8 / 54. BD*( 1) B 1 - N 11 1.79 1.04 0.039 13. BD ( 1) N 7 - H 8 / 60. BD*( 1) B 5 - H 6 0.58 1.11 0.023 13. BD ( 1) N 7 - H 8 / 61. BD*( 1) B 5 - N 7 0.96 1.04 0.028 13. BD ( 1) N 7 - H 8 / 63. BD*( 1) B 5 - N 9 1.79 1.04 0.039 14. BD ( 1) N 9 - H 10 / 28. RY*( 2) B 3 0.52 1.29 0.023 14. BD ( 1) N 9 - H 10 / 33. RY*( 2) B 5 0.52 1.29 0.023 14. BD ( 1) N 9 - H 10 / 56. BD*( 1) B 3 - H 4 0.58 1.11 0.023 14. BD ( 1) N 9 - H 10 / 57. BD*( 1) B 3 - N 9 0.96 1.04 0.028 14. BD ( 1) N 9 - H 10 / 59. BD*( 1) B 3 - N 11 1.79 1.04 0.039 14. BD ( 1) N 9 - H 10 / 60. BD*( 1) B 5 - H 6 0.58 1.11 0.023 14. BD ( 1) N 9 - H 10 / 61. BD*( 1) B 5 - N 7 1.79 1.04 0.039 14. BD ( 1) N 9 - H 10 / 63. BD*( 1) B 5 - N 9 0.96 1.04 0.028 15. BD ( 1) N 11 - H 12 / 23. RY*( 2) B 1 0.52 1.29 0.023 15. BD ( 1) N 11 - H 12 / 28. RY*( 2) B 3 0.52 1.29 0.023 15. BD ( 1) N 11 - H 12 / 52. BD*( 1) B 1 - H 2 0.58 1.11 0.023 15. BD ( 1) N 11 - H 12 / 53. BD*( 1) B 1 - N 7 1.79 1.04 0.039 15. BD ( 1) N 11 - H 12 / 54. BD*( 1) B 1 - N 11 0.96 1.04 0.028 15. BD ( 1) N 11 - H 12 / 56. BD*( 1) B 3 - H 4 0.58 1.11 0.023 15. BD ( 1) N 11 - H 12 / 57. BD*( 1) B 3 - N 9 1.79 1.04 0.039 15. BD ( 1) N 11 - H 12 / 59. BD*( 1) B 3 - N 11 0.96 1.04 0.028 16. CR ( 1) B 1 / 26. RY*( 1) H 2 1.41 7.54 0.092 16. CR ( 1) B 1 / 59. BD*( 1) B 3 - N 11 2.16 7.06 0.111 16. CR ( 1) B 1 / 61. BD*( 1) B 5 - N 7 2.16 7.06 0.111 16. CR ( 1) B 1 / 64. BD*( 1) N 7 - H 8 0.81 7.02 0.067 16. CR ( 1) B 1 / 66. BD*( 1) N 11 - H 12 0.81 7.02 0.067 17. CR ( 1) B 3 / 31. RY*( 1) H 4 1.41 7.54 0.092 17. CR ( 1) B 3 / 54. BD*( 1) B 1 - N 11 2.16 7.06 0.111 17. CR ( 1) B 3 / 63. BD*( 1) B 5 - N 9 2.16 7.06 0.111 17. CR ( 1) B 3 / 65. BD*( 1) N 9 - H 10 0.81 7.02 0.067 17. CR ( 1) B 3 / 66. BD*( 1) N 11 - H 12 0.81 7.02 0.067 18. CR ( 1) B 5 / 36. RY*( 1) H 6 1.41 7.54 0.092 18. CR ( 1) B 5 / 53. BD*( 1) B 1 - N 7 2.16 7.06 0.111 18. CR ( 1) B 5 / 57. BD*( 1) B 3 - N 9 2.16 7.06 0.111 18. CR ( 1) B 5 / 64. BD*( 1) N 7 - H 8 0.81 7.02 0.067 18. CR ( 1) B 5 / 65. BD*( 1) N 9 - H 10 0.81 7.02 0.067 19. CR ( 1) N 7 / 22. RY*( 1) B 1 1.85 14.50 0.146 19. CR ( 1) N 7 / 23. RY*( 2) B 1 0.66 14.71 0.088 19. CR ( 1) N 7 / 32. RY*( 1) B 5 1.85 14.50 0.146 19. CR ( 1) N 7 / 33. RY*( 2) B 5 0.66 14.71 0.088 19. CR ( 1) N 7 / 53. BD*( 1) B 1 - N 7 0.83 14.46 0.098 19. CR ( 1) N 7 / 61. BD*( 1) B 5 - N 7 0.83 14.46 0.098 20. CR ( 1) N 9 / 27. RY*( 1) B 3 1.86 14.50 0.146 20. CR ( 1) N 9 / 28. RY*( 2) B 3 0.66 14.71 0.088 20. CR ( 1) N 9 / 32. RY*( 1) B 5 1.86 14.50 0.146 20. CR ( 1) N 9 / 33. RY*( 2) B 5 0.66 14.71 0.088 20. CR ( 1) N 9 / 57. BD*( 1) B 3 - N 9 0.83 14.46 0.098 20. CR ( 1) N 9 / 63. BD*( 1) B 5 - N 9 0.83 14.46 0.098 21. CR ( 1) N 11 / 22. RY*( 1) B 1 1.85 14.50 0.146 21. CR ( 1) N 11 / 23. RY*( 2) B 1 0.66 14.71 0.088 21. CR ( 1) N 11 / 27. RY*( 1) B 3 1.85 14.50 0.146 21. CR ( 1) N 11 / 28. RY*( 2) B 3 0.66 14.71 0.088 21. CR ( 1) N 11 / 54. BD*( 1) B 1 - N 11 0.83 14.46 0.098 21. CR ( 1) N 11 / 59. BD*( 1) B 3 - N 11 0.83 14.46 0.098 55. BD*( 2) B 1 - N 11 / 25. RY*( 4) B 1 0.90 0.44 0.056 58. BD*( 2) B 3 - N 9 / 30. RY*( 4) B 3 0.90 0.44 0.056 62. BD*( 2) B 5 - N 7 / 35. RY*( 4) B 5 0.90 0.44 0.056 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6B3N3) 1. BD ( 1) B 1 - H 2 1.98770 -0.41052 61(v),59(v) 2. BD ( 1) B 1 - N 7 1.98483 -0.69329 61(g),60(v),66(v),64(g) 63(v),32(v) 3. BD ( 1) B 1 - N 11 1.98483 -0.69329 59(g),56(v),64(v),66(g) 57(v),27(v) 4. BD ( 2) B 1 - N 11 1.79992 -0.26832 58(v),55(g),62(v),30(v) 5. BD ( 1) B 3 - H 4 1.98769 -0.41051 54(v),63(v) 6. BD ( 1) B 3 - N 9 1.98483 -0.69333 63(g),60(v),66(v),65(g) 61(v),32(v) 7. BD ( 2) B 3 - N 9 1.79997 -0.26832 62(v),58(g),55(v),35(v) 8. BD ( 1) B 3 - N 11 1.98483 -0.69334 54(g),52(v),65(v),66(g) 53(v),22(v) 9. BD ( 1) B 5 - H 6 1.98770 -0.41052 53(v),57(v) 10. BD ( 1) B 5 - N 7 1.98483 -0.69330 53(g),52(v),65(v),64(g) 54(v),22(v) 11. BD ( 2) B 5 - N 7 1.79994 -0.26832 55(v),62(g),58(v),25(v) 12. BD ( 1) B 5 - N 9 1.98483 -0.69328 57(g),56(v),64(v),65(g) 59(v),27(v) 13. BD ( 1) N 7 - H 8 1.98426 -0.61393 54(v),63(v),53(g),61(g) 52(v),60(v),33(v),23(v) 14. BD ( 1) N 9 - H 10 1.98426 -0.61390 59(v),61(v),57(g),63(g) 56(v),60(v),28(v),33(v) 15. BD ( 1) N 11 - H 12 1.98426 -0.61392 57(v),53(v),59(g),54(g) 56(v),52(v),23(v),28(v) 16. CR ( 1) B 1 1.99885 -6.62938 59(v),61(v),26(v),64(v) 66(v) 17. CR ( 1) B 3 1.99885 -6.62933 54(v),63(v),31(v),65(v) 66(v) 18. CR ( 1) B 5 1.99885 -6.62937 53(v),57(v),36(v),64(v) 65(v) 19. CR ( 1) N 7 1.99934 -14.03546 22(v),32(v),53(g),61(g) 33(v),23(v) 20. CR ( 1) N 9 1.99934 -14.03543 27(v),32(v),57(g),63(g) 28(v),33(v) 21. CR ( 1) N 11 1.99934 -14.03545 27(v),22(v),59(g),54(g) 23(v),28(v) 22. RY*( 1) B 1 0.00203 0.46394 23. RY*( 2) B 1 0.00177 0.67427 24. RY*( 3) B 1 0.00032 0.73450 25. RY*( 4) B 1 0.00007 0.47743 26. RY*( 1) H 2 0.00063 0.91031 27. RY*( 1) B 3 0.00203 0.46394 28. RY*( 2) B 3 0.00177 0.67425 29. RY*( 3) B 3 0.00032 0.73452 30. RY*( 4) B 3 0.00007 0.47740 31. RY*( 1) H 4 0.00063 0.91033 32. RY*( 1) B 5 0.00203 0.46394 33. RY*( 2) B 5 0.00177 0.67441 34. RY*( 3) B 5 0.00032 0.73449 35. RY*( 4) B 5 0.00007 0.47745 36. RY*( 1) H 6 0.00063 0.91033 37. RY*( 1) N 7 0.00050 1.54859 38. RY*( 2) N 7 0.00035 1.48426 39. RY*( 3) N 7 0.00004 2.49255 40. RY*( 4) N 7 0.00001 1.18599 41. RY*( 1) H 8 0.00126 0.87031 42. RY*( 1) N 9 0.00050 1.54863 43. RY*( 2) N 9 0.00035 1.48428 44. RY*( 3) N 9 0.00004 2.49259 45. RY*( 4) N 9 0.00001 1.18596 46. RY*( 1) H 10 0.00126 0.87034 47. RY*( 1) N 11 0.00050 1.54863 48. RY*( 2) N 11 0.00035 1.48427 49. RY*( 3) N 11 0.00004 2.49257 50. RY*( 4) N 11 0.00001 1.18596 51. RY*( 1) H 12 0.00126 0.87032 52. BD*( 1) B 1 - H 2 0.00692 0.49997 53. BD*( 1) B 1 - N 7 0.01701 0.42730 54. BD*( 1) B 1 - N 11 0.01701 0.42730 55. BD*( 2) B 1 - N 11 0.19999 0.03593 62(v),58(v),25(g) 56. BD*( 1) B 3 - H 4 0.00692 0.50000 57. BD*( 1) B 3 - N 9 0.01701 0.42741 58. BD*( 2) B 3 - N 9 0.20000 0.03595 62(v),55(v),30(g) 59. BD*( 1) B 3 - N 11 0.01701 0.42740 60. BD*( 1) B 5 - H 6 0.00692 0.49996 61. BD*( 1) B 5 - N 7 0.01701 0.42731 62. BD*( 2) B 5 - N 7 0.19995 0.03594 58(v),55(v),35(g) 63. BD*( 1) B 5 - N 9 0.01701 0.42731 64. BD*( 1) N 7 - H 8 0.01237 0.38868 65. BD*( 1) N 9 - H 10 0.01237 0.38867 66. BD*( 1) N 11 - H 12 0.01237 0.38867 ------------------------------- Total Lewis 41.21922 ( 98.1410%) Valence non-Lewis 0.75987 ( 1.8092%) Rydberg non-Lewis 0.02090 ( 0.0498%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.8898 0.0006 0.0006 0.0007 10.7432 16.3453 Low frequencies --- 306.6227 307.8101 470.5980 Diagonal vibrational polarizability: 7.0699686 7.0697075 14.5955585 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 A A A Frequencies -- 306.6226 307.8101 470.5977 Red. masses -- 2.7517 2.7509 1.8827 Frc consts -- 0.1524 0.1536 0.2457 IR Inten -- 0.0001 0.0000 22.0130 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.20 0.00 0.00 -0.09 0.00 0.00 0.10 2 1 0.00 0.00 0.61 0.00 0.00 -0.28 0.00 0.00 0.55 3 5 0.00 0.00 -0.02 0.00 0.00 0.22 0.00 0.00 0.10 4 1 0.00 0.00 -0.07 0.00 0.00 0.66 0.00 0.00 0.55 5 5 0.00 0.00 -0.18 0.00 0.00 -0.13 0.00 0.00 0.10 6 1 0.00 0.00 -0.54 0.00 0.00 -0.39 0.00 0.00 0.55 7 7 0.00 0.00 -0.02 0.00 0.00 0.23 0.00 0.00 -0.12 8 1 0.00 0.00 -0.03 0.00 0.00 0.35 0.00 0.00 0.08 9 7 0.00 0.00 0.21 0.00 0.00 -0.09 0.00 0.00 -0.12 10 1 0.00 0.00 0.32 0.00 0.00 -0.14 0.00 0.00 0.09 11 7 0.00 0.00 -0.18 0.00 0.00 -0.13 0.00 0.00 -0.12 12 1 0.00 0.00 -0.28 0.00 0.00 -0.20 0.00 0.00 0.08 4 5 6 A A A Frequencies -- 526.0865 526.2319 739.1546 Red. masses -- 6.5198 6.5248 1.2583 Frc consts -- 1.0632 1.0646 0.4050 IR Inten -- 0.5900 0.5855 64.7516 Atom AN X Y Z X Y Z X Y Z 1 5 0.17 0.08 0.00 0.09 0.32 0.00 0.00 0.00 -0.09 2 1 -0.15 0.24 0.00 0.24 0.25 0.00 0.00 0.00 0.14 3 5 -0.20 -0.12 0.00 0.30 -0.05 0.00 0.00 0.00 -0.09 4 1 -0.22 0.19 0.00 0.28 0.17 0.00 0.00 0.00 0.15 5 5 -0.19 0.30 0.00 -0.13 -0.05 0.00 0.00 0.00 -0.09 6 1 -0.22 0.28 0.00 0.19 0.17 0.00 0.00 0.00 0.16 7 7 0.20 0.16 0.00 -0.31 0.08 0.00 0.00 0.00 0.02 8 1 0.22 -0.11 0.00 -0.29 -0.11 0.00 0.00 0.00 0.54 9 7 -0.22 -0.07 0.00 -0.08 -0.33 0.00 0.00 0.00 0.01 10 1 0.07 -0.20 0.00 -0.20 -0.27 0.00 0.00 0.00 0.59 11 7 0.19 -0.31 0.00 0.17 0.07 0.00 0.00 0.00 0.02 12 1 0.22 -0.29 0.00 -0.11 -0.12 0.00 0.00 0.00 0.52 7 8 9 A A A Frequencies -- 771.5246 774.5930 855.9283 Red. masses -- 1.1875 1.1876 7.3818 Frc consts -- 0.4165 0.4198 3.1863 IR Inten -- 0.1230 0.0151 0.0001 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 -0.07 0.00 0.00 -0.01 0.02 0.04 0.00 2 1 0.00 0.00 0.26 0.00 0.00 0.04 0.03 0.06 0.00 3 5 0.00 0.00 0.03 0.00 0.00 -0.05 -0.05 0.00 0.00 4 1 0.00 0.00 -0.14 0.00 0.00 0.21 -0.07 -0.01 0.00 5 5 0.00 0.00 0.02 0.00 0.00 0.06 0.03 -0.04 0.00 6 1 0.00 0.00 -0.09 0.00 0.00 -0.23 0.04 -0.05 0.00 7 7 0.00 0.00 -0.05 0.00 0.00 0.06 0.40 0.03 0.00 8 1 0.00 0.00 0.49 0.00 0.00 -0.60 0.40 0.03 0.00 9 7 0.00 0.00 0.08 0.00 0.00 0.01 -0.17 -0.36 0.00 10 1 0.00 0.00 -0.74 0.00 0.00 -0.08 -0.17 -0.37 0.00 11 7 0.00 0.00 -0.03 0.00 0.00 -0.07 -0.23 0.33 0.00 12 1 0.00 0.00 0.33 0.00 0.00 0.72 -0.23 0.34 0.00 10 11 12 A A A Frequencies -- 936.5158 936.7356 947.6621 Red. masses -- 1.6271 1.6248 1.4795 Frc consts -- 0.8408 0.8400 0.7828 IR Inten -- 0.6433 0.6524 0.0080 Atom AN X Y Z X Y Z X Y Z 1 5 0.11 -0.01 0.00 -0.03 -0.13 0.00 0.00 -0.01 0.16 2 1 0.64 -0.26 0.00 0.13 -0.21 0.00 0.00 -0.01 -0.73 3 5 -0.08 -0.08 0.00 -0.10 0.06 0.00 0.01 0.00 -0.06 4 1 -0.05 -0.53 0.00 -0.14 0.48 0.00 0.01 0.00 0.28 5 5 -0.05 0.12 0.00 0.10 0.03 0.00 -0.01 0.01 -0.10 6 1 0.05 0.21 0.00 0.60 0.37 0.00 -0.01 0.01 0.46 7 7 -0.05 -0.04 0.00 -0.06 0.03 0.00 0.00 0.00 -0.02 8 1 -0.05 -0.21 0.00 -0.08 0.19 0.00 0.00 0.00 0.11 9 7 0.05 0.00 0.00 -0.02 -0.08 0.00 0.00 0.00 0.07 10 1 0.26 -0.09 0.00 0.04 -0.11 0.00 0.00 0.00 -0.29 11 7 -0.04 0.07 0.00 0.05 0.01 0.00 0.00 0.00 -0.04 12 1 0.00 0.11 0.00 0.24 0.14 0.00 0.00 0.00 0.18 13 14 15 A A A Frequencies -- 947.7570 948.3184 986.2503 Red. masses -- 5.6487 1.4774 1.4858 Frc consts -- 2.9894 0.7828 0.8515 IR Inten -- 0.0000 0.0086 315.3411 Atom AN X Y Z X Y Z X Y Z 1 5 -0.17 -0.35 -0.01 0.00 0.00 -0.02 0.00 0.00 0.10 2 1 -0.19 -0.37 0.05 0.00 0.00 0.11 0.00 0.00 -0.46 3 5 0.39 0.03 0.00 0.00 0.00 0.15 0.00 0.00 0.10 4 1 0.42 0.03 0.00 0.00 0.00 -0.69 0.00 0.00 -0.46 5 5 -0.22 0.32 0.01 0.00 0.00 -0.13 0.00 0.00 0.10 6 1 -0.25 0.34 -0.06 0.00 0.00 0.58 0.00 0.00 -0.45 7 7 0.04 0.00 0.00 0.00 0.00 0.06 0.00 0.00 -0.07 8 1 0.02 0.00 0.00 0.00 0.00 -0.28 0.00 0.00 0.33 9 7 -0.02 -0.04 0.00 0.00 0.00 -0.01 0.00 0.00 -0.07 10 1 -0.01 -0.01 0.02 0.00 0.00 0.04 0.00 0.00 0.33 11 7 -0.02 0.03 0.00 0.00 0.00 -0.05 0.00 0.00 -0.07 12 1 -0.01 0.01 -0.02 0.00 0.00 0.23 0.00 0.00 0.34 16 17 18 A A A Frequencies -- 1037.5674 1086.1211 1086.7318 Red. masses -- 1.0446 1.3581 1.3613 Frc consts -- 0.6626 0.9440 0.9472 IR Inten -- 0.0001 0.2962 0.2795 Atom AN X Y Z X Y Z X Y Z 1 5 -0.03 0.01 0.00 0.00 -0.02 0.00 -0.03 -0.06 0.00 2 1 0.47 -0.23 0.00 0.46 -0.25 0.00 -0.20 0.02 0.00 3 5 0.00 -0.03 0.00 0.05 0.00 0.00 -0.05 -0.01 0.00 4 1 -0.04 0.52 0.00 0.08 -0.41 0.00 -0.03 -0.37 0.00 5 5 0.02 0.02 0.00 0.04 -0.05 0.00 0.00 -0.02 0.00 6 1 -0.43 -0.30 0.00 0.12 0.00 0.00 -0.44 -0.32 0.00 7 7 0.00 0.02 0.00 0.02 0.09 0.00 -0.04 0.07 0.00 8 1 -0.02 0.24 0.00 0.00 0.44 0.00 -0.06 0.37 0.00 9 7 0.02 -0.01 0.00 -0.10 0.03 0.00 0.02 -0.05 0.00 10 1 0.22 -0.10 0.00 -0.50 0.22 0.00 0.15 -0.12 0.00 11 7 -0.01 -0.01 0.00 0.01 -0.05 0.00 0.10 0.06 0.00 12 1 -0.20 -0.13 0.00 -0.06 -0.10 0.00 0.47 0.31 0.00 19 20 21 A A A Frequencies -- 1231.1125 1344.3213 1410.5255 Red. masses -- 9.7999 1.2148 2.1530 Frc consts -- 8.7512 1.2935 2.5238 IR Inten -- 0.0002 0.0032 41.7215 Atom AN X Y Z X Y Z X Y Z 1 5 0.38 -0.18 0.00 -0.03 0.01 0.00 0.22 -0.10 0.00 2 1 -0.02 0.01 0.00 0.17 -0.08 0.00 -0.39 0.20 0.00 3 5 -0.03 0.42 0.00 0.00 -0.03 0.00 -0.02 -0.16 0.00 4 1 0.00 -0.02 0.00 -0.02 0.20 0.00 -0.08 0.28 0.00 5 5 -0.34 -0.24 0.00 0.03 0.02 0.00 0.05 0.08 0.00 6 1 0.01 0.01 0.00 -0.16 -0.11 0.00 -0.16 -0.03 0.00 7 7 -0.02 0.30 0.00 -0.01 0.07 0.00 -0.07 -0.02 0.00 8 1 -0.02 0.26 0.00 0.04 -0.54 0.00 -0.11 0.39 0.00 9 7 0.27 -0.13 0.00 0.06 -0.03 0.00 0.03 0.01 0.00 10 1 0.23 -0.11 0.00 -0.49 0.23 0.00 -0.54 0.28 0.00 11 7 -0.25 -0.17 0.00 -0.06 -0.04 0.00 -0.04 0.08 0.00 12 1 -0.22 -0.15 0.00 0.44 0.30 0.00 -0.23 -0.04 0.00 22 23 24 A A A Frequencies -- 1411.1517 1482.8179 1483.5346 Red. masses -- 2.1637 2.9605 2.9322 Frc consts -- 2.5386 3.8352 3.8022 IR Inten -- 43.2611 436.7262 435.3257 Atom AN X Y Z X Y Z X Y Z 1 5 0.02 -0.06 0.00 -0.13 0.11 0.00 0.11 0.10 0.00 2 1 -0.10 -0.03 0.00 0.11 0.01 0.00 0.05 0.17 0.00 3 5 -0.04 0.19 0.00 -0.11 0.12 0.00 0.10 0.12 0.00 4 1 -0.02 -0.34 0.00 -0.12 -0.09 0.00 0.14 -0.06 0.00 5 5 0.20 0.12 0.00 -0.11 0.10 0.00 0.12 0.12 0.00 6 1 -0.33 -0.26 0.00 -0.08 0.16 0.00 -0.10 -0.02 0.00 7 7 -0.06 0.01 0.00 0.06 -0.17 0.00 -0.03 -0.16 0.00 8 1 -0.03 -0.47 0.00 0.00 0.53 0.00 -0.08 0.48 0.00 9 7 -0.04 -0.09 0.00 0.20 -0.12 0.00 -0.09 -0.02 0.00 10 1 -0.14 -0.05 0.00 -0.62 0.28 0.00 0.16 -0.14 0.00 11 7 0.04 -0.02 0.00 0.08 -0.02 0.00 -0.18 -0.14 0.00 12 1 -0.46 -0.36 0.00 -0.10 -0.14 0.00 0.58 0.39 0.00 25 26 27 A A A Frequencies -- 2670.2755 2670.5832 2681.6892 Red. masses -- 1.1004 1.1004 1.1043 Frc consts -- 4.6230 4.6241 4.6788 IR Inten -- 265.3353 265.3625 0.0945 Atom AN X Y Z X Y Z X Y Z 1 5 -0.02 -0.05 0.00 -0.02 -0.05 0.00 0.02 0.05 0.00 2 1 0.24 0.49 0.00 0.26 0.55 0.00 -0.25 -0.52 0.00 3 5 0.02 0.00 0.00 -0.07 -0.01 0.00 -0.06 0.00 0.00 4 1 -0.23 -0.02 0.00 0.77 0.06 0.00 0.59 0.05 0.00 5 5 0.04 -0.06 0.00 -0.01 0.02 0.00 0.03 -0.05 0.00 6 1 -0.45 0.66 0.00 0.10 -0.16 0.00 -0.32 0.46 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 11 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.01 0.00 28 29 30 A A A Frequencies -- 3514.9029 3516.2686 3516.3805 Red. masses -- 1.0757 1.0750 1.0751 Frc consts -- 7.8299 7.8315 7.8320 IR Inten -- 0.1011 34.9251 34.9105 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 -0.04 0.00 0.00 0.01 0.00 0.00 -0.06 0.00 0.00 8 1 0.53 0.04 0.00 -0.18 -0.02 0.00 0.82 0.06 0.00 9 7 0.02 0.04 0.00 -0.02 -0.04 0.00 -0.02 -0.03 0.00 10 1 -0.25 -0.52 0.00 0.27 0.57 0.00 0.22 0.46 0.00 11 7 0.02 -0.04 0.00 0.03 -0.04 0.00 -0.01 0.01 0.00 12 1 -0.35 0.50 0.00 -0.43 0.62 0.00 0.13 -0.20 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 5 and mass 11.00931 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 5 and mass 11.00931 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 5 and mass 11.00931 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 7 and mass 14.00307 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 -- 349.31315 349.33287 698.64593 X 0.99976 0.02198 0.00006 Y -0.02198 0.99976 0.00000 Z -0.00006 -0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24795 0.24794 0.12397 Rotational constants (GHZ): 5.16654 5.16625 2.58320 Zero-point vibrational energy 245986.7 (Joules/Mol) 58.79224 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 441.16 442.87 677.08 756.92 757.13 (Kelvin) 1063.48 1110.05 1114.47 1231.49 1347.44 1347.75 1363.47 1363.61 1364.42 1418.99 1492.83 1562.68 1563.56 1771.29 1934.18 2029.43 2030.33 2133.44 2134.47 3841.93 3842.37 3858.35 5057.16 5059.12 5059.28 Zero-point correction= 0.093691 (Hartree/Particle) Thermal correction to Energy= 0.098740 Thermal correction to Enthalpy= 0.099684 Thermal correction to Gibbs Free Energy= 0.065651 Sum of electronic and zero-point Energies= -241.263275 Sum of electronic and thermal Energies= -241.258226 Sum of electronic and thermal Enthalpies= -241.257282 Sum of electronic and thermal Free Energies= -241.291316 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 61.960 19.902 71.630 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.093 Rotational 0.889 2.981 25.947 Vibrational 60.183 13.941 6.589 Vibration 1 0.697 1.661 1.380 Vibration 2 0.698 1.659 1.374 Vibration 3 0.828 1.315 0.736 Vibration 4 0.881 1.192 0.596 Vibration 5 0.881 1.192 0.596 Q Log10(Q) Ln(Q) Total Bot 0.635087D-30 -30.197167 -69.531547 Total V=0 0.790305D+13 12.897794 29.698269 Vib (Bot) 0.211725D-42 -42.674228 -98.261041 Vib (Bot) 1 0.617900D+00 -0.209082 -0.481429 Vib (Bot) 2 0.615095D+00 -0.211057 -0.485978 Vib (Bot) 3 0.358245D+00 -0.445820 -1.026538 Vib (Bot) 4 0.305104D+00 -0.515552 -1.187102 Vib (Bot) 5 0.304979D+00 -0.515730 -1.187513 Vib (V=0) 0.263471D+01 0.420734 0.968775 Vib (V=0) 1 0.129486D+01 0.112222 0.258401 Vib (V=0) 2 0.129268D+01 0.111491 0.256718 Vib (V=0) 3 0.111509D+01 0.047311 0.108938 Vib (V=0) 4 0.108574D+01 0.035725 0.082260 Vib (V=0) 5 0.108567D+01 0.035699 0.082200 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.286985D+08 7.457859 17.172354 Rotational 0.104521D+06 5.019202 11.557140 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000104022 0.000168469 0.000083825 2 1 0.000001314 -0.000004710 -0.000012039 3 5 -0.000171199 -0.000011527 0.000025833 4 1 0.000015681 0.000000907 -0.000011016 5 5 0.000148455 -0.000156195 0.000083271 6 1 -0.000004218 0.000010992 -0.000011658 7 7 0.000022669 0.000017152 -0.000163287 8 1 0.000123455 0.000014208 0.000031176 9 7 -0.000046867 0.000044135 0.000041358 10 1 -0.000081523 -0.000107452 -0.000054207 11 7 -0.000017605 -0.000082178 0.000041340 12 1 -0.000094184 0.000106199 -0.000054595 ------------------------------------------------------------------- Cartesian Forces: Max 0.000171199 RMS 0.000080500 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. Eigenvalues --- 0.00890 0.00897 0.01675 0.02906 0.03904 Eigenvalues --- 0.03907 0.04371 0.05692 0.05703 0.05837 Eigenvalues --- 0.05866 0.08211 0.08212 0.13732 0.17201 Eigenvalues --- 0.17478 0.17878 0.17920 0.25694 0.32700 Eigenvalues --- 0.32719 0.59415 0.59431 0.71307 0.73641 Eigenvalues --- 0.96710 0.96758 1.07949 1.09878 1.09918 Angle between quadratic step and forces= 52.74 degrees. Linear search not attempted -- first point. TrRot= 0.000022 -0.000007 0.000185 -0.000001 -0.000092 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.19661 0.00010 0.00000 0.00026 0.00028 -1.19633 Y1 -2.50097 0.00017 0.00000 0.00040 0.00039 -2.50057 Z1 -0.00058 0.00008 0.00000 0.00055 0.00062 0.00004 X2 -2.17092 0.00000 0.00000 0.00020 0.00021 -2.17071 Y2 -4.53714 0.00000 0.00000 0.00038 0.00038 -4.53676 Z2 -0.00052 -0.00001 0.00000 0.00036 0.00035 -0.00017 X3 2.76413 -0.00017 0.00000 -0.00047 -0.00045 2.76367 Y3 0.21419 -0.00001 0.00000 -0.00005 -0.00007 0.21412 Z3 0.00013 0.00003 0.00000 0.00031 0.00075 0.00088 X4 5.01463 0.00002 0.00000 -0.00040 -0.00037 5.01426 Y4 0.38856 0.00000 0.00000 0.00000 -0.00001 0.38855 Z4 0.00203 -0.00001 0.00000 -0.00134 -0.00069 0.00134 X5 -1.56762 0.00015 0.00000 0.00033 0.00035 -1.56727 Y5 2.28678 -0.00016 0.00000 -0.00034 -0.00035 2.28643 Z5 -0.00058 0.00008 0.00000 0.00054 0.00059 0.00001 X6 -2.84394 0.00000 0.00000 0.00025 0.00028 -2.84366 Y6 4.14858 0.00001 0.00000 -0.00031 -0.00031 4.14827 Z6 -0.00053 -0.00001 0.00000 0.00037 0.00030 -0.00024 X7 -2.68157 0.00002 0.00000 0.00044 0.00046 -2.68111 Y7 -0.20778 0.00002 0.00000 0.00007 0.00007 -0.20771 Z7 0.00113 -0.00016 0.00000 -0.00131 -0.00137 -0.00024 X8 -4.60164 0.00012 0.00000 0.00072 0.00074 -4.60090 Y8 -0.35657 0.00001 0.00000 0.00015 0.00014 -0.35642 Z8 -0.00001 0.00003 0.00000 -0.00038 -0.00062 -0.00063 X9 1.16085 -0.00005 0.00000 -0.00021 -0.00018 1.16067 Y9 2.42608 0.00004 0.00000 -0.00015 -0.00016 2.42591 Z9 -0.00053 0.00004 0.00000 0.00081 0.00110 0.00057 X10 1.99232 -0.00008 0.00000 -0.00069 -0.00066 1.99166 Y10 4.16317 -0.00011 0.00000 -0.00026 -0.00027 4.16290 Z10 0.00187 -0.00005 0.00000 -0.00148 -0.00111 0.00076 X11 1.52075 -0.00002 0.00000 -0.00016 -0.00014 1.52061 Y11 -2.21830 -0.00008 0.00000 0.00003 0.00002 -2.21828 Z11 -0.00053 0.00004 0.00000 0.00080 0.00113 0.00060 X12 2.60990 -0.00009 0.00000 -0.00054 -0.00052 2.60938 Y12 -3.80656 0.00011 0.00000 0.00017 0.00016 -3.80640 Z12 0.00185 -0.00005 0.00000 -0.00146 -0.00104 0.00081 Item Value Threshold Converged? Maximum Force 0.000171 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.001371 0.001800 YES RMS Displacement 0.000575 0.001200 YES Predicted change in Energy=-5.291967D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CH-LAPTOP-03|Freq|RB3LYP|3-21G|B3H6N3|RW507|06-Feb-2010|0||# freq b3lyp/3-21g geom=connectivity pop=(full,nbo)||ross_borazine_vib|| 0,1|B,-0.633217,-1.323455,-0.000306|H,-1.148804,-2.400952,-0.000275|B, 1.462712,0.113343,0.000067|H,2.653629,0.205617,0.001072|B,-0.829549,1. 210112,-0.000306|H,-1.50495,2.195336,-0.000283|N,-1.419028,-0.109954,0 .000598|H,-2.435082,-0.188688,-0.000006|N,0.614294,1.283824,-0.000281| H,1.05429,2.203055,0.000987|N,0.804745,-1.173874,-0.000281|H,1.381101, -2.014346,0.000978||Version=IA32W-G09RevA.02|State=1-A|HF=-241.3569663 |RMSD=4.078e-009|RMSF=8.050e-005|ZeroPoint=0.0936914|Thermal=0.0987401 |Dipole=-0.0000821,-0.0000067,0.0005144|DipoleDeriv=1.0740844,-0.05286 96,0.0000206,-0.0528211,0.9890737,0.0002001,-0.000179,0.0002821,0.4021 017,-0.1684928,-0.0858371,-0.000058,-0.0858327,-0.3067956,-0.0000462,0 .0000581,0.0000756,-0.1198439,0.9647078,-0.0104739,0.0000908,-0.010451 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Feb 06 22:42:05 2010.