Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3388. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 09-May-2019 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\hmr17\Work\Y2 Comp Labs\T3 - Inorg Computational Lab\h mr17_bh3nh3_freq_631dp.chk Default route: MaxDisk=10GB ------------------------------------------------------------ # freq b3lyp/6-31g(d,p) pop=(savenbo,full) geom=connectivity ------------------------------------------------------------ 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1,73=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ----------- bh3nh3 freq ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B -0.93718 0.00002 0. H -1.24147 -0.54551 1.03595 H -1.2413 1.16997 -0.04556 H -1.24143 -0.62441 -0.99041 N 0.73132 -0.00002 0.00001 H 1.09699 0.50703 0.80405 H 1.09686 -0.94991 0.03705 H 1.09699 0.44283 -0.84111 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 -0.937179 0.000021 -0.000002 2 1 0 -1.241467 -0.545513 1.035950 3 1 0 -1.241303 1.169971 -0.045564 4 1 0 -1.241432 -0.624409 -0.990406 5 7 0 0.731323 -0.000016 0.000005 6 1 0 1.096987 0.507034 0.804051 7 1 0 1.096858 -0.949908 0.037053 8 1 0 1.096989 0.442829 -0.841114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.209709 0.000000 3 H 1.209690 2.027944 0.000000 4 H 1.209704 2.027891 2.027936 0.000000 5 N 1.668502 2.294047 2.293948 2.294023 0.000000 6 H 2.245305 2.574879 2.574671 3.157284 1.018479 7 H 2.245227 2.574703 3.157168 2.574728 1.018471 8 H 2.245303 3.157304 2.574732 2.574781 1.018481 6 7 8 6 H 0.000000 7 H 1.646501 0.000000 8 H 1.646417 1.646479 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 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 -0.937179 0.000021 -0.000002 2 1 0 -1.241467 -0.544628 1.036416 3 1 0 -1.241303 1.169932 -0.046563 4 1 0 -1.241432 -0.625254 -0.989872 5 7 0 0.731323 -0.000016 0.000005 6 1 0 1.096987 0.507720 0.803618 7 1 0 1.096858 -0.949876 0.037865 8 1 0 1.096989 0.442110 -0.841492 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4913045 17.4956002 17.4954213 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4358079696 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.40D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2587155. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2246901360 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 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=2557731. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 1.70D-15 3.70D-09 XBig12= 1.38D+01 1.88D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.70D-15 3.70D-09 XBig12= 1.66D-01 1.21D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.35D-04 8.02D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.76D-07 3.48D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.48D-10 6.12D-06. 5 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.83D-13 1.10D-07. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 125 with 27 vectors. Isotropic polarizability for W= 0.000000 23.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41333 -6.67459 -0.94737 -0.54781 -0.54779 Alpha occ. eigenvalues -- -0.50375 -0.34677 -0.26708 -0.26707 Alpha virt. eigenvalues -- 0.02817 0.10588 0.10589 0.18555 0.22070 Alpha virt. eigenvalues -- 0.22071 0.24962 0.45492 0.45492 0.47859 Alpha virt. eigenvalues -- 0.65287 0.65288 0.66872 0.78883 0.80145 Alpha virt. eigenvalues -- 0.80146 0.88741 0.95672 0.95674 0.99953 Alpha virt. eigenvalues -- 1.18501 1.18503 1.44151 1.54896 1.54897 Alpha virt. eigenvalues -- 1.66071 1.76082 1.76084 2.00534 2.08651 Alpha virt. eigenvalues -- 2.18126 2.18127 2.27044 2.27049 2.29433 Alpha virt. eigenvalues -- 2.44336 2.44337 2.44768 2.69184 2.69188 Alpha virt. eigenvalues -- 2.72495 2.90669 2.90675 3.04091 3.16375 Alpha virt. eigenvalues -- 3.21925 3.21926 3.40208 3.40209 3.63683 Alpha virt. eigenvalues -- 4.11343 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.41333 -6.67459 -0.94737 -0.54781 -0.54779 1 1 B 1S -0.00001 0.99298 -0.02700 0.00002 0.00000 2 2S -0.00017 0.05631 0.03779 -0.00003 0.00000 3 2PX 0.00021 0.00146 0.04146 -0.00002 0.00000 4 2PY 0.00000 0.00000 0.00000 0.04723 -0.00387 5 2PZ 0.00000 0.00000 0.00000 0.00387 0.04723 6 3S -0.00073 -0.02601 -0.01981 -0.00002 0.00000 7 3PX -0.00024 -0.00134 -0.00934 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.00179 0.00015 9 3PZ 0.00000 0.00000 0.00000 -0.00015 -0.00179 10 4XX 0.00046 -0.00924 0.01342 0.00000 0.00000 11 4YY 0.00000 -0.00921 -0.00342 0.00077 -0.00016 12 4ZZ 0.00000 -0.00921 -0.00342 -0.00077 0.00016 13 4XY 0.00000 0.00000 0.00000 0.00727 -0.00060 14 4XZ 0.00000 0.00000 0.00000 0.00060 0.00727 15 4YZ 0.00000 0.00000 0.00000 -0.00018 -0.00089 16 2 H 1S 0.00004 -0.00063 0.00783 -0.00792 0.01859 17 2S 0.00008 0.00507 0.00792 -0.00758 0.01780 18 3PX -0.00002 0.00009 0.00083 -0.00023 0.00055 19 3PY 0.00001 0.00014 0.00062 0.00066 0.00051 20 3PZ -0.00001 -0.00026 -0.00119 0.00054 -0.00020 21 3 H 1S 0.00004 -0.00063 0.00783 0.02003 -0.00245 22 2S 0.00008 0.00507 0.00793 0.01919 -0.00234 23 3PX -0.00002 0.00009 0.00083 0.00059 -0.00007 24 3PY -0.00001 -0.00030 -0.00134 -0.00044 0.00009 25 3PZ 0.00000 0.00001 0.00005 0.00013 0.00090 26 4 H 1S 0.00004 -0.00063 0.00783 -0.01216 -0.01613 27 2S 0.00008 0.00507 0.00792 -0.01164 -0.01546 28 3PX -0.00002 0.00009 0.00083 -0.00036 -0.00047 29 3PY 0.00001 0.00016 0.00072 0.00047 -0.00065 30 3PZ 0.00001 0.00025 0.00113 -0.00061 -0.00001 31 5 N 1S 0.99264 -0.00011 -0.20477 0.00000 0.00000 32 2S 0.03475 0.00002 0.42798 -0.00001 0.00000 33 2PX 0.00085 0.00036 0.06403 0.00009 -0.00001 34 2PY 0.00000 0.00000 0.00000 0.49318 -0.04040 35 2PZ 0.00000 0.00000 0.00000 0.04040 0.49318 36 3S 0.00450 0.00153 0.43477 -0.00001 0.00001 37 3PX -0.00033 -0.00171 0.02087 0.00005 -0.00001 38 3PY 0.00000 0.00000 0.00000 0.25223 -0.02066 39 3PZ 0.00000 0.00000 0.00000 0.02066 0.25223 40 4XX -0.00847 -0.00058 -0.00782 0.00000 0.00000 41 4YY -0.00828 -0.00020 -0.00880 -0.01218 0.00249 42 4ZZ -0.00828 -0.00020 -0.00880 0.01218 -0.00249 43 4XY 0.00000 0.00000 0.00000 0.01941 -0.00159 44 4XZ 0.00000 0.00000 0.00000 0.00159 0.01941 45 4YZ 0.00000 0.00000 0.00000 0.00287 0.01406 46 6 H 1S 0.00022 0.00012 0.13834 0.16481 0.21895 47 2S -0.00040 0.00134 0.01201 0.09297 0.12353 48 3PX 0.00003 -0.00023 -0.00528 -0.00393 -0.00523 49 3PY 0.00004 -0.00007 -0.00986 0.00522 -0.01018 50 3PZ 0.00007 -0.00011 -0.01561 -0.00995 -0.00240 51 7 H 1S 0.00022 0.00012 0.13834 -0.27201 0.03324 52 2S -0.00040 0.00134 0.01202 -0.15345 0.01875 53 3PX 0.00003 -0.00023 -0.00528 0.00649 -0.00079 54 3PY -0.00008 0.00013 0.01845 -0.00921 0.00161 55 3PZ 0.00000 -0.00001 -0.00074 0.00185 0.01203 56 8 H 1S 0.00022 0.00012 0.13834 0.10724 -0.25219 57 2S -0.00040 0.00134 0.01202 0.06050 -0.14229 58 3PX 0.00003 -0.00023 -0.00528 -0.00256 0.00602 59 3PY 0.00004 -0.00006 -0.00859 0.00822 0.00822 60 3PZ -0.00007 0.00012 0.01635 0.00845 -0.00540 6 7 8 9 10 O O O O V Eigenvalues -- -0.50375 -0.34677 -0.26708 -0.26707 0.02817 1 1 B 1S 0.16048 -0.09549 -0.00001 0.00000 -0.01379 2 2S -0.24188 0.16415 0.00001 0.00000 0.01918 3 2PX -0.07395 -0.23482 0.00000 0.00000 -0.11823 4 2PY -0.00001 -0.00002 0.37442 -0.00129 0.00001 5 2PZ 0.00000 0.00000 0.00129 0.37442 0.00000 6 3S -0.15362 0.13988 -0.00001 0.00000 0.21195 7 3PX -0.01269 -0.05004 0.00000 0.00000 -0.22379 8 3PY 0.00000 -0.00001 0.15715 -0.00054 0.00002 9 3PZ 0.00000 0.00000 0.00055 0.15716 -0.00002 10 4XX -0.01025 -0.03164 0.00000 0.00000 -0.00570 11 4YY 0.00310 0.01771 0.02084 -0.00257 -0.00123 12 4ZZ 0.00310 0.01771 -0.02084 0.00257 -0.00123 13 4XY 0.00000 0.00000 -0.00595 0.00002 0.00000 14 4XZ 0.00000 0.00000 -0.00002 -0.00595 0.00000 15 4YZ 0.00000 0.00000 -0.00297 -0.02406 0.00000 16 2 H 1S -0.10030 0.13720 -0.12564 0.24112 0.01757 17 2S -0.07603 0.14661 -0.14697 0.28207 -0.10511 18 3PX -0.00295 -0.00066 -0.00229 0.00439 -0.00460 19 3PY -0.00341 0.00278 0.00306 0.00453 0.00078 20 3PZ 0.00648 -0.00530 0.00453 -0.00322 -0.00147 21 3 H 1S -0.10031 0.13717 0.27165 -0.01175 0.01756 22 2S -0.07604 0.14658 0.31779 -0.01374 -0.10515 23 3PX -0.00295 -0.00066 0.00494 -0.00021 -0.00460 24 3PY 0.00732 -0.00598 -0.00558 0.00046 -0.00166 25 3PZ -0.00029 0.00024 0.00046 0.00541 0.00007 26 4 H 1S -0.10030 0.13720 -0.14598 -0.22938 0.01757 27 2S -0.07603 0.14661 -0.17076 -0.26833 -0.10513 28 3PX -0.00295 -0.00066 -0.00266 -0.00417 -0.00460 29 3PY -0.00391 0.00320 0.00227 -0.00498 0.00089 30 3PZ -0.00619 0.00506 -0.00498 -0.00243 0.00141 31 5 N 1S 0.01264 0.05037 0.00001 0.00000 -0.13142 32 2S -0.02580 -0.12074 -0.00001 0.00000 0.19933 33 2PX 0.39088 0.38032 0.00004 -0.00001 0.16043 34 2PY -0.00010 -0.00003 -0.07189 0.00025 0.00000 35 2PZ 0.00001 0.00000 -0.00025 -0.07188 0.00000 36 3S -0.05287 -0.22915 -0.00002 0.00000 1.77355 37 3PX 0.24640 0.25626 0.00003 0.00000 0.30138 38 3PY -0.00006 -0.00003 -0.02330 0.00008 0.00002 39 3PZ 0.00000 0.00000 -0.00008 -0.02330 -0.00001 40 4XX -0.00290 0.01056 0.00000 0.00000 -0.02856 41 4YY 0.00144 -0.00034 0.00550 -0.00068 -0.04114 42 4ZZ 0.00143 -0.00034 -0.00550 0.00068 -0.04114 43 4XY 0.00000 0.00000 -0.01586 0.00005 0.00000 44 4XZ 0.00000 0.00000 -0.00005 -0.01586 0.00000 45 4YZ 0.00000 0.00000 -0.00078 -0.00635 0.00000 46 6 H 1S 0.06596 0.04115 -0.03557 -0.05588 -0.06475 47 2S 0.03290 0.06126 -0.03741 -0.05878 -0.84314 48 3PX 0.00819 0.00996 -0.00121 -0.00190 -0.00242 49 3PY -0.00327 -0.00157 -0.00092 0.00128 -0.00636 50 3PZ -0.00517 -0.00249 0.00127 0.00029 -0.01006 51 7 H 1S 0.06602 0.04115 0.06618 -0.00287 -0.06475 52 2S 0.03294 0.06125 0.06962 -0.00302 -0.84309 53 3PX 0.00819 0.00996 0.00226 -0.00010 -0.00242 54 3PY 0.00612 0.00294 0.00109 -0.00012 0.01189 55 3PZ -0.00024 -0.00012 -0.00012 -0.00172 -0.00047 56 8 H 1S 0.06596 0.04115 -0.03060 0.05874 -0.06475 57 2S 0.03290 0.06125 -0.03219 0.06180 -0.84315 58 3PX 0.00819 0.00996 -0.00104 0.00200 -0.00242 59 3PY -0.00285 -0.00137 -0.00112 -0.00116 -0.00554 60 3PZ 0.00542 0.00260 -0.00116 0.00049 0.01054 11 12 13 14 15 V V V V V Eigenvalues -- 0.10588 0.10589 0.18555 0.22070 0.22071 1 1 B 1S 0.00000 0.00001 -0.03314 0.00000 -0.00002 2 2S 0.00000 -0.00001 0.02380 0.00000 0.00003 3 2PX 0.00000 -0.00001 0.36111 -0.00001 -0.00006 4 2PY -0.00350 0.03218 -0.00007 0.03716 -0.30035 5 2PZ 0.03218 0.00350 0.00001 0.30035 0.03717 6 3S 0.00001 -0.00011 0.16966 0.00008 0.00029 7 3PX 0.00000 -0.00001 1.36149 -0.00004 -0.00042 8 3PY 0.01533 -0.14010 -0.00031 0.23264 -1.88040 9 3PZ -0.14006 -0.01533 0.00009 1.88022 0.23262 10 4XX 0.00000 0.00000 -0.00822 0.00000 0.00000 11 4YY -0.00093 0.00402 0.01403 -0.00006 0.01682 12 4ZZ 0.00093 -0.00402 0.01402 0.00006 -0.01681 13 4XY -0.00067 0.00613 0.00000 0.00174 -0.01410 14 4XZ 0.00614 0.00067 0.00000 0.01410 0.00175 15 4YZ -0.00464 -0.00108 0.00000 0.01942 0.00007 16 2 H 1S -0.00675 0.00266 0.04535 -0.08553 -0.05938 17 2S 0.02577 -0.01007 0.31359 -1.55714 -1.08148 18 3PX 0.00333 -0.00131 0.01321 0.00013 0.00009 19 3PY -0.00052 -0.00185 -0.00182 0.00873 -0.01254 20 3PZ -0.00071 -0.00080 0.00345 0.00455 -0.00661 21 3 H 1S 0.00107 -0.00716 0.04539 -0.00867 0.10375 22 2S -0.00416 0.02745 0.31401 -0.15782 1.88904 23 3PX -0.00053 0.00354 0.01321 0.00001 -0.00016 24 3PY -0.00002 -0.00042 0.00389 0.00068 0.00009 25 3PZ -0.00213 -0.00030 -0.00015 0.01719 0.00143 26 4 H 1S 0.00568 0.00451 0.04536 0.09420 -0.04438 27 2S -0.02163 -0.01726 0.31368 1.71485 -0.80821 28 3PX -0.00280 -0.00223 0.01321 -0.00015 0.00007 29 3PY 0.00096 -0.00156 -0.00208 -0.00623 -0.01319 30 3PZ -0.00099 0.00068 -0.00329 0.00390 0.00835 31 5 N 1S 0.00000 0.00000 0.02413 0.00000 0.00000 32 2S 0.00000 -0.00001 -0.04948 0.00000 0.00000 33 2PX 0.00000 0.00002 0.33388 0.00000 -0.00004 34 2PY -0.04493 0.41223 -0.00001 -0.00064 0.00538 35 2PZ 0.41223 0.04494 0.00000 -0.00541 -0.00064 36 3S 0.00002 -0.00002 -0.17807 0.00000 0.00008 37 3PX -0.00001 0.00004 0.80195 0.00000 -0.00009 38 3PY -0.10825 0.99309 0.00000 -0.02371 0.19190 39 3PZ 0.99303 0.10826 -0.00001 -0.19193 -0.02371 40 4XX 0.00000 0.00000 0.03138 0.00000 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0.00000 0.00000 0.00000 0.00000 55 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 56 8 H 1S 0.00000 -0.00034 0.00000 0.00000 0.00000 57 2S -0.00016 -0.00089 -0.00001 0.00000 0.00000 58 3PX 0.00000 -0.00002 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 5 N 1S 2.05992 32 2S -0.02647 0.39924 33 2PX 0.00000 0.00000 0.60307 34 2PY 0.00000 0.00000 0.00000 0.50006 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.50006 36 3S -0.03326 0.33387 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.20264 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.13180 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.13181 40 4XX -0.00064 -0.00616 0.00000 0.00000 0.00000 41 4YY -0.00065 -0.00515 0.00000 0.00000 0.00000 42 4ZZ -0.00065 -0.00515 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 H 1S -0.00171 0.02710 0.01170 0.02422 0.06067 47 2S 0.00010 -0.00263 0.00517 0.00846 0.02119 48 3PX -0.00006 0.00084 0.00105 0.00031 0.00078 49 3PY -0.00010 0.00126 0.00048 0.00009 0.00204 50 3PZ -0.00025 0.00315 0.00119 0.00204 0.00059 51 7 H 1S -0.00171 0.02710 0.01170 0.08477 0.00013 52 2S 0.00010 -0.00263 0.00517 0.02960 0.00005 53 3PX -0.00006 0.00084 0.00105 0.00109 0.00000 54 3PY -0.00035 0.00440 0.00166 0.00294 0.00002 55 3PZ 0.00000 0.00001 0.00000 0.00002 0.00179 56 8 H 1S -0.00171 0.02710 0.01170 0.01836 0.06653 57 2S 0.00010 -0.00263 0.00517 0.00641 0.02324 58 3PX -0.00006 0.00084 0.00105 0.00024 0.00086 59 3PY -0.00008 0.00095 0.00036 0.00036 0.00170 60 3PZ -0.00028 0.00346 0.00131 0.00170 0.00101 36 37 38 39 40 36 3S 0.48870 37 3PX 0.00000 0.25364 38 3PY 0.00000 0.00000 0.12918 39 3PZ 0.00000 0.00000 0.00000 0.12918 40 4XX -0.00765 0.00000 0.00000 0.00000 0.00051 41 4YY -0.00518 0.00000 0.00000 0.00000 0.00009 42 4ZZ -0.00518 0.00000 0.00000 0.00000 0.00009 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 H 1S 0.03828 0.01180 0.02089 0.05234 -0.00032 47 2S -0.01482 0.00929 0.01167 0.02924 0.00036 48 3PX 0.00077 0.00178 0.00010 0.00024 0.00001 49 3PY 0.00080 0.00016 0.00050 0.00062 -0.00002 50 3PZ 0.00200 0.00040 0.00062 -0.00007 -0.00004 51 7 H 1S 0.03829 0.01179 0.07311 0.00012 -0.00032 52 2S -0.01482 0.00929 0.04085 0.00006 0.00036 53 3PX 0.00077 0.00178 0.00034 0.00000 0.00001 54 3PY 0.00280 0.00056 0.00017 0.00000 -0.00006 55 3PZ 0.00000 0.00000 0.00000 0.00150 0.00000 56 8 H 1S 0.03828 0.01180 0.01584 0.05739 -0.00032 57 2S -0.01482 0.00929 0.00885 0.03206 0.00036 58 3PX 0.00077 0.00178 0.00007 0.00027 0.00001 59 3PY 0.00061 0.00012 0.00070 0.00052 -0.00001 60 3PZ 0.00219 0.00044 0.00052 -0.00006 -0.00004 41 42 43 44 45 41 4YY 0.00067 42 4ZZ -0.00002 0.00067 43 4XY 0.00000 0.00000 0.00126 44 4XZ 0.00000 0.00000 0.00000 0.00126 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00049 46 6 H 1S -0.00129 0.00036 0.00078 0.00195 0.00197 47 2S -0.00085 0.00078 0.00010 0.00026 0.00025 48 3PX -0.00002 -0.00001 -0.00001 -0.00002 0.00002 49 3PY 0.00000 -0.00010 0.00000 0.00007 -0.00001 50 3PZ -0.00013 0.00000 0.00007 0.00002 0.00003 51 7 H 1S 0.00243 -0.00141 0.00273 0.00000 0.00002 52 2S 0.00197 -0.00179 0.00036 0.00000 0.00000 53 3PX 0.00001 -0.00001 -0.00003 0.00000 0.00000 54 3PY -0.00002 -0.00008 0.00010 0.00000 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00007 -0.00012 56 8 H 1S -0.00139 0.00079 0.00059 0.00214 0.00164 57 2S -0.00109 0.00106 0.00008 0.00028 0.00021 58 3PX -0.00002 -0.00001 -0.00001 -0.00003 0.00002 59 3PY 0.00000 -0.00008 0.00001 0.00006 -0.00003 60 3PZ -0.00012 0.00000 0.00006 0.00003 0.00002 46 47 48 49 50 46 6 H 1S 0.20934 47 2S 0.07022 0.06748 48 3PX 0.00000 0.00000 0.00048 49 3PY 0.00000 0.00000 0.00000 0.00049 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00077 51 7 H 1S -0.00092 -0.00633 0.00000 0.00023 0.00000 52 2S -0.00633 -0.00861 0.00000 0.00029 -0.00011 53 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PY 0.00012 -0.00002 0.00000 0.00002 0.00001 55 3PZ 0.00010 0.00019 0.00000 0.00000 0.00000 56 8 H 1S -0.00092 -0.00633 0.00000 0.00000 0.00023 57 2S -0.00633 -0.00861 0.00000 -0.00001 0.00019 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00001 0.00001 0.00000 0.00000 0.00000 60 3PZ 0.00022 0.00016 0.00000 0.00000 0.00003 51 52 53 54 55 51 7 H 1S 0.20934 52 2S 0.07022 0.06747 53 3PX 0.00000 0.00000 0.00048 54 3PY 0.00000 0.00000 0.00000 0.00095 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00030 56 8 H 1S -0.00092 -0.00633 0.00000 0.00010 0.00012 57 2S -0.00633 -0.00861 0.00000 -0.00004 0.00022 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00022 0.00029 0.00000 0.00002 0.00001 60 3PZ 0.00001 -0.00012 0.00000 0.00001 0.00000 56 57 58 59 60 56 8 H 1S 0.20934 57 2S 0.07023 0.06748 58 3PX 0.00000 0.00000 0.00048 59 3PY 0.00000 0.00000 0.00000 0.00044 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00081 Gross orbital populations: 1 1 1 B 1S 1.99158 2 2S 0.51496 3 2PX 0.31496 4 2PY 0.60254 5 2PZ 0.60253 6 3S 0.33500 7 3PX 0.04280 8 3PY 0.25513 9 3PZ 0.25513 10 4XX 0.00900 11 4YY 0.01263 12 4ZZ 0.01263 13 4XY 0.00280 14 4XZ 0.00280 15 4YZ 0.00959 16 2 H 1S 0.52256 17 2S 0.58877 18 3PX 0.00090 19 3PY 0.00163 20 3PZ 0.00308 21 3 H 1S 0.52257 22 2S 0.58877 23 3PX 0.00090 24 3PY 0.00363 25 3PZ 0.00108 26 4 H 1S 0.52257 27 2S 0.58876 28 3PX 0.00090 29 3PY 0.00181 30 3PZ 0.00291 31 5 N 1S 1.99170 32 2S 0.78804 33 2PX 0.92302 34 2PY 0.80881 35 2PZ 0.80881 36 3S 0.84755 37 3PX 0.57302 38 3PY 0.43250 39 3PZ 0.43252 40 4XX -0.01310 41 4YY -0.01099 42 4ZZ -0.01100 43 4XY 0.00812 44 4XZ 0.00813 45 4YZ 0.00459 46 6 H 1S 0.50810 47 2S 0.16571 48 3PX 0.00657 49 3PY 0.00675 50 3PZ 0.01065 51 7 H 1S 0.50810 52 2S 0.16570 53 3PX 0.00657 54 3PY 0.01322 55 3PZ 0.00418 56 8 H 1S 0.50810 57 2S 0.16572 58 3PX 0.00657 59 3PY 0.00613 60 3PZ 0.01128 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.581771 0.417385 0.417380 0.417387 0.182696 -0.017512 2 H 0.417385 0.766681 -0.020042 -0.020050 -0.027554 -0.001437 3 H 0.417380 -0.020042 0.766699 -0.020040 -0.027565 -0.001437 4 H 0.417387 -0.020050 -0.020040 0.766678 -0.027556 0.003400 5 N 0.182696 -0.027554 -0.027565 -0.027556 6.476186 0.338501 6 H -0.017512 -0.001437 -0.001437 0.003400 0.338501 0.419005 7 H -0.017514 -0.001437 0.003401 -0.001436 0.338502 -0.021362 8 H -0.017511 0.003400 -0.001436 -0.001438 0.338501 -0.021371 7 8 1 B -0.017514 -0.017511 2 H -0.001437 0.003400 3 H 0.003401 -0.001436 4 H -0.001436 -0.001438 5 N 0.338502 0.338501 6 H -0.021362 -0.021371 7 H 0.418994 -0.021364 8 H -0.021364 0.419011 Mulliken charges: 1 1 B 0.035919 2 H -0.116944 3 H -0.116959 4 H -0.116943 5 N -0.591711 6 H 0.302212 7 H 0.302217 8 H 0.302209 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B -0.314928 5 N 0.314928 APT charges: 1 1 B 0.527886 2 H -0.235339 3 H -0.235334 4 H -0.235328 5 N -0.363482 6 H 0.180532 7 H 0.180538 8 H 0.180527 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 B -0.178115 5 N 0.178115 Electronic spatial extent (au): = 117.9500 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5628 Y= -0.0001 Z= 0.0000 Tot= 5.5628 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1042 YY= -15.5737 ZZ= -15.5741 XY= 0.0002 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3535 YY= 0.1769 ZZ= 0.1766 XY= 0.0002 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.3876 YYY= -1.5798 ZZZ= -0.1896 XYY= 8.1057 XXY= 0.0004 XXZ= -0.0001 XZZ= 8.1055 YZZ= 1.5789 YYZ= 0.1896 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.7139 YYYY= -34.2850 ZZZZ= -34.2845 XXXY= 0.0008 XXXZ= 0.0001 YYYX= -0.7777 YYYZ= 0.0000 ZZZX= -0.0935 ZZZY= 0.0000 XXYY= -23.5214 XXZZ= -23.5213 YYZZ= -11.4282 XXYZ= 0.0001 YYXZ= 0.0936 ZZXY= 0.7781 N-N= 4.043580796965D+01 E-N=-2.729597036304D+02 KE= 8.236779320761D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.413331 21.956803 2 O -6.674593 10.799436 3 O -0.947367 1.854124 4 O -0.547809 1.348016 5 O -0.547788 1.348023 6 O -0.503748 1.215991 7 O -0.346775 1.214753 8 O -0.267079 0.723380 9 O -0.267069 0.723371 10 V 0.028173 1.063301 11 V 0.105884 1.056029 12 V 0.105891 1.055996 13 V 0.185549 1.079082 14 V 0.220701 0.666330 15 V 0.220709 0.666323 16 V 0.249616 1.207085 17 V 0.454915 1.389427 18 V 0.454917 1.389418 19 V 0.478586 1.641400 20 V 0.652870 1.724075 21 V 0.652878 1.724106 22 V 0.668716 2.060906 23 V 0.788830 2.227571 24 V 0.801447 2.818091 25 V 0.801456 2.818113 26 V 0.887406 2.303552 27 V 0.956716 2.076618 28 V 0.956738 2.076652 29 V 0.999532 2.325251 30 V 1.185007 2.115900 31 V 1.185033 2.115911 32 V 1.441509 2.589409 33 V 1.548958 2.505601 34 V 1.548972 2.505604 35 V 1.660715 2.851574 36 V 1.760817 2.730246 37 V 1.760837 2.730266 38 V 2.005343 2.906740 39 V 2.086514 2.772349 40 V 2.181260 3.442331 41 V 2.181269 3.442385 42 V 2.270443 3.109754 43 V 2.270488 3.109847 44 V 2.294325 3.614270 45 V 2.443356 3.301935 46 V 2.443366 3.301946 47 V 2.447679 3.174017 48 V 2.691842 3.490280 49 V 2.691876 3.490335 50 V 2.724953 3.722375 51 V 2.906693 3.974265 52 V 2.906748 3.974352 53 V 3.040906 4.392796 54 V 3.163746 5.630238 55 V 3.219254 4.594603 56 V 3.219258 4.594632 57 V 3.402079 5.213138 58 V 3.402090 5.213090 59 V 3.636828 7.739146 60 V 4.113432 9.217209 Total kinetic energy from orbitals= 8.236779320761D+01 Exact polarizability: 22.950 0.001 24.103 0.000 0.000 24.103 Approx polarizability: 26.337 0.002 31.234 0.000 0.000 31.233 ******************************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: bh3nh3 freq Storage needed: 11124 in NPA, 14659 in NBO ( 805305968 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 B 1 S Cor( 1S) 1.99948 -6.58892 2 B 1 S Val( 2S) 0.85101 0.04295 3 B 1 S Ryd( 3S) 0.00019 0.80539 4 B 1 S Ryd( 4S) 0.00001 3.57275 5 B 1 px Val( 2p) 0.40500 0.09571 6 B 1 px Ryd( 3p) 0.00132 0.48331 7 B 1 py Val( 2p) 0.95393 0.11570 8 B 1 py Ryd( 3p) 0.00097 0.44943 9 B 1 pz Val( 2p) 0.95392 0.11568 10 B 1 pz Ryd( 3p) 0.00097 0.44944 11 B 1 dxy Ryd( 3d) 0.00008 1.70305 12 B 1 dxz Ryd( 3d) 0.00008 1.70308 13 B 1 dyz Ryd( 3d) 0.00093 1.98521 14 B 1 dx2y2 Ryd( 3d) 0.00130 1.95063 15 B 1 dz2 Ryd( 3d) 0.00105 1.97365 16 H 2 S Val( 1S) 1.05830 0.04398 17 H 2 S Ryd( 2S) 0.00014 0.80206 18 H 2 px Ryd( 2p) 0.00008 2.33615 19 H 2 py Ryd( 2p) 0.00007 2.45569 20 H 2 pz Ryd( 2p) 0.00023 2.78044 21 H 3 S Val( 1S) 1.05830 0.04398 22 H 3 S Ryd( 2S) 0.00014 0.80206 23 H 3 px Ryd( 2p) 0.00008 2.33611 24 H 3 py Ryd( 2p) 0.00029 2.90350 25 H 3 pz Ryd( 2p) 0.00002 2.33270 26 H 4 S Val( 1S) 1.05830 0.04398 27 H 4 S Ryd( 2S) 0.00014 0.80206 28 H 4 px Ryd( 2p) 0.00008 2.33615 29 H 4 py Ryd( 2p) 0.00009 2.49510 30 H 4 pz Ryd( 2p) 0.00021 2.74106 31 N 5 S Cor( 1S) 1.99973 -14.26079 32 N 5 S Val( 2S) 1.43849 -0.67172 33 N 5 S Ryd( 3S) 0.00104 1.39031 34 N 5 S Ryd( 4S) 0.00000 3.83675 35 N 5 px Val( 2p) 1.62710 -0.30106 36 N 5 px Ryd( 3p) 0.00338 0.80007 37 N 5 py Val( 2p) 1.44423 -0.27984 38 N 5 py Ryd( 3p) 0.00047 0.76242 39 N 5 pz Val( 2p) 1.44423 -0.27984 40 N 5 pz Ryd( 3p) 0.00047 0.76242 41 N 5 dxy Ryd( 3d) 0.00112 2.16281 42 N 5 dxz Ryd( 3d) 0.00112 2.16283 43 N 5 dyz Ryd( 3d) 0.00029 2.38737 44 N 5 dx2y2 Ryd( 3d) 0.00010 2.32229 45 N 5 dz2 Ryd( 3d) 0.00023 2.36562 46 H 6 S Val( 1S) 0.56158 0.09990 47 H 6 S Ryd( 2S) 0.00110 0.55192 48 H 6 px Ryd( 2p) 0.00031 2.37522 49 H 6 py Ryd( 2p) 0.00032 2.47401 50 H 6 pz Ryd( 2p) 0.00047 2.73890 51 H 7 S Val( 1S) 0.56158 0.09991 52 H 7 S Ryd( 2S) 0.00110 0.55193 53 H 7 px Ryd( 2p) 0.00031 2.37518 54 H 7 py Ryd( 2p) 0.00056 2.91397 55 H 7 pz Ryd( 2p) 0.00022 2.29900 56 H 8 S Val( 1S) 0.56158 0.09990 57 H 8 S Ryd( 2S) 0.00110 0.55193 58 H 8 px Ryd( 2p) 0.00031 2.37521 59 H 8 py Ryd( 2p) 0.00030 2.43147 60 H 8 pz Ryd( 2p) 0.00049 2.78144 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 -0.17025 1.99948 3.16387 0.00690 5.17025 H 2 -0.05882 0.00000 1.05830 0.00052 1.05882 H 3 -0.05882 0.00000 1.05830 0.00052 1.05882 H 4 -0.05882 0.00000 1.05830 0.00052 1.05882 N 5 -0.96198 1.99973 5.95405 0.00820 7.96198 H 6 0.43623 0.00000 0.56158 0.00219 0.56377 H 7 0.43623 0.00000 0.56158 0.00219 0.56377 H 8 0.43623 0.00000 0.56158 0.00219 0.56377 ======================================================================= * Total * 0.00000 3.99921 13.97756 0.02323 18.00000 Natural Population -------------------------------------------------------- Core 3.99921 ( 99.9802% of 4) Valence 13.97756 ( 99.8397% of 14) Natural Minimal Basis 17.97677 ( 99.8710% of 18) Natural Rydberg Basis 0.02323 ( 0.1290% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- B 1 [core]2S( 0.85)2p( 2.31) H 2 1S( 1.06) H 3 1S( 1.06) H 4 1S( 1.06) N 5 [core]2S( 1.44)2p( 4.52) H 6 1S( 0.56) H 7 1S( 0.56) H 8 1S( 0.56) 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 17.95504 0.04496 2 7 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99920 ( 99.980% of 4) Valence Lewis 13.95584 ( 99.685% of 14) ================== ============================ Total Lewis 17.95504 ( 99.750% of 18) ----------------------------------------------------- Valence non-Lewis 0.03576 ( 0.199% of 18) Rydberg non-Lewis 0.00920 ( 0.051% of 18) ================== ============================ Total non-Lewis 0.04496 ( 0.250% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99085) BD ( 1) B 1 - H 2 ( 46.87%) 0.6846* B 1 s( 28.18%)p 2.54( 71.72%)d 0.00( 0.09%) -0.0001 0.5309 0.0027 0.0000 -0.2259 -0.0154 -0.3796 0.0032 0.7224 -0.0061 0.0018 -0.0035 -0.0209 -0.0064 0.0203 ( 53.13%) 0.7289* H 2 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0080 0.0075 -0.0143 2. (1.99085) BD ( 1) B 1 - H 3 ( 46.87%) 0.6846* B 1 s( 28.18%)p 2.54( 71.72%)d 0.00( 0.09%) -0.0001 0.5309 0.0027 0.0000 -0.2258 -0.0154 0.8154 -0.0069 -0.0325 0.0003 -0.0040 0.0002 -0.0020 -0.0262 -0.0140 ( 53.13%) 0.7289* H 3 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0080 -0.0162 0.0006 3. (1.99085) BD ( 1) B 1 - H 4 ( 46.87%) 0.6846* B 1 s( 28.18%)p 2.54( 71.73%)d 0.00( 0.09%) -0.0001 0.5309 0.0027 0.0000 -0.2258 -0.0154 -0.4358 0.0037 -0.6900 0.0059 0.0021 0.0034 0.0229 -0.0082 0.0173 ( 53.13%) 0.7289* H 4 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0080 0.0087 0.0137 4. (1.99381) BD ( 1) B 1 - N 5 ( 18.11%) 0.4255* B 1 s( 15.47%)p 5.45( 84.28%)d 0.02( 0.26%) -0.0001 -0.3927 0.0205 -0.0003 -0.9177 -0.0260 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0439 0.0253 ( 81.89%) 0.9050* N 5 s( 35.33%)p 1.83( 64.67%)d 0.00( 0.00%) -0.0001 -0.5942 -0.0161 -0.0003 0.8030 -0.0435 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0021 -0.0012 5. (1.99649) BD ( 1) N 5 - H 6 ( 72.14%) 0.8493* N 5 s( 21.54%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.3435 0.0045 0.4358 0.0078 0.6899 0.0124 0.0106 0.0168 0.0103 0.0007 0.0052 ( 27.86%) 0.5279* H 6 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0049 -0.0167 -0.0264 6. (1.99649) BD ( 1) N 5 - H 7 ( 72.14%) 0.8493* N 5 s( 21.54%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 -0.3434 -0.0045 0.8154 0.0146 -0.0325 -0.0006 0.0199 -0.0008 0.0009 0.0074 0.0088 ( 27.86%) 0.5279* H 7 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 0.0049 -0.0311 0.0012 7. (1.99649) BD ( 1) N 5 - H 8 ( 72.14%) 0.8493* N 5 s( 21.54%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 -0.3435 -0.0045 -0.3795 -0.0068 0.7224 0.0129 -0.0092 0.0176 0.0093 -0.0014 -0.0066 ( 27.86%) 0.5279* H 8 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 0.0049 0.0145 -0.0276 8. (1.99947) CR ( 1) B 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 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 9. (1.99973) CR ( 1) N 5 s(100.00%) 1.0000 -0.0001 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 10. (0.00100) RY*( 1) B 1 s( 0.00%)p 1.00( 92.46%)d 0.08( 7.54%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0133 0.9615 0.0000 -0.0018 0.2435 -0.0005 0.0149 0.0630 0.1091 11. (0.00100) RY*( 2) B 1 s( 0.00%)p 1.00( 92.46%)d 0.08( 7.54%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0018 0.0133 0.9615 0.0005 0.2435 0.1259 -0.0074 -0.0129 12. (0.00066) RY*( 3) B 1 s( 1.83%)p51.07( 93.55%)d 2.52( 4.62%) 0.0000 0.0148 -0.0556 0.1225 -0.0468 0.9661 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.1861 -0.1075 13. (0.00002) RY*( 4) B 1 s( 99.00%)p 0.00( 0.14%)d 0.01( 0.87%) 14. (0.00000) RY*( 5) B 1 s( 98.40%)p 0.02( 1.60%)d 0.00( 0.00%) 15. (0.00000) RY*( 6) B 1 s( 0.00%)p 1.00( 6.03%)d15.59( 93.97%) 16. (0.00000) RY*( 7) B 1 s( 0.00%)p 1.00( 6.03%)d15.59( 93.97%) 17. (0.00000) RY*( 8) B 1 s( 0.00%)p 1.00( 1.61%)d61.22( 98.39%) 18. (0.00000) RY*( 9) B 1 s( 0.57%)p 7.46( 4.23%)d99.99( 95.21%) 19. (0.00000) RY*(10) B 1 s( 0.18%)p13.47( 2.45%)d99.99( 97.37%) 20. (0.00014) RY*( 1) H 2 s( 97.94%)p 0.02( 2.06%) -0.0007 0.9897 0.1392 -0.0163 0.0308 21. (0.00001) RY*( 2) H 2 s( 1.94%)p50.41( 98.06%) 22. (0.00001) RY*( 3) H 2 s( 0.03%)p99.99( 99.97%) 23. (0.00001) RY*( 4) H 2 s( 0.11%)p99.99( 99.89%) 24. (0.00014) RY*( 1) H 3 s( 97.94%)p 0.02( 2.06%) -0.0007 0.9896 0.1392 0.0349 -0.0014 25. (0.00001) RY*( 2) H 3 s( 1.95%)p50.35( 98.05%) 26. (0.00001) RY*( 3) H 3 s( 0.15%)p99.99( 99.85%) 27. (0.00001) RY*( 4) H 3 s( 0.00%)p 1.00(100.00%) 28. (0.00014) RY*( 1) H 4 s( 97.94%)p 0.02( 2.06%) -0.0007 0.9897 0.1392 -0.0187 -0.0294 29. (0.00001) RY*( 2) H 4 s( 1.95%)p50.39( 98.05%) 30. (0.00001) RY*( 3) H 4 s( 0.04%)p99.99( 99.96%) 31. (0.00001) RY*( 4) H 4 s( 0.10%)p99.99( 99.90%) 32. (0.00048) RY*( 1) N 5 s( 59.83%)p 0.63( 37.81%)d 0.04( 2.36%) 0.0000 -0.0191 0.7726 -0.0315 0.0350 0.6139 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 -0.1331 0.0769 33. (0.00032) RY*( 2) N 5 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0258 0.0555 -0.0001 -0.0003 -0.9735 0.0056 -0.0250 -0.1095 -0.1895 34. (0.00032) RY*( 3) N 5 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 -0.0002 -0.0258 -0.0557 0.0056 0.9735 0.2189 -0.0125 -0.0216 35. (0.00003) RY*( 4) N 5 s( 38.70%)p 1.58( 61.23%)d 0.00( 0.07%) 36. (0.00000) RY*( 5) N 5 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) 37. (0.00000) RY*( 6) N 5 s( 99.68%)p 0.00( 0.32%)d 0.00( 0.00%) 38. (0.00000) RY*( 7) N 5 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) 39. (0.00000) RY*( 8) N 5 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 40. (0.00000) RY*( 9) N 5 s( 1.38%)p 0.31( 0.43%)d70.95( 98.19%) 41. (0.00000) RY*(10) N 5 s( 0.47%)p 0.32( 0.15%)d99.99( 99.38%) 42. (0.00119) RY*( 1) H 6 s( 91.18%)p 0.10( 8.82%) 0.0016 0.9549 0.2941 -0.0222 -0.0350 43. (0.00022) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0008 -0.0030 -0.8451 0.5345 44. (0.00021) RY*( 3) H 6 s( 8.82%)p10.33( 91.18%) 0.0002 0.2971 -0.9447 0.0767 0.1155 45. (0.00001) RY*( 4) H 6 s( 0.10%)p99.99( 99.90%) 46. (0.00119) RY*( 1) H 7 s( 91.17%)p 0.10( 8.83%) 0.0016 0.9548 0.2942 0.0414 -0.0016 47. (0.00022) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0002 -0.0006 0.0397 0.9992 48. (0.00021) RY*( 3) H 7 s( 8.83%)p10.33( 91.17%) 0.0002 0.2971 -0.9447 -0.1384 0.0049 49. (0.00001) RY*( 4) H 7 s( 0.10%)p99.99( 99.90%) 50. (0.00119) RY*( 1) H 8 s( 91.18%)p 0.10( 8.82%) 0.0016 0.9549 0.2941 -0.0194 0.0367 51. (0.00022) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0005 -0.0018 -0.8851 -0.4654 52. (0.00021) RY*( 3) H 8 s( 8.82%)p10.33( 91.18%) 0.0002 0.2970 -0.9447 0.0661 -0.1218 53. (0.00001) RY*( 4) H 8 s( 0.10%)p99.99( 99.90%) 54. (0.00206) BD*( 1) B 1 - H 2 ( 53.13%) 0.7289* B 1 s( 28.18%)p 2.54( 71.72%)d 0.00( 0.09%) -0.0001 0.5309 0.0027 0.0000 -0.2259 -0.0154 -0.3796 0.0032 0.7224 -0.0061 0.0018 -0.0035 -0.0209 -0.0064 0.0203 ( 46.87%) -0.6846* H 2 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0080 0.0075 -0.0143 55. (0.00206) BD*( 1) B 1 - H 3 ( 53.13%) 0.7289* B 1 s( 28.18%)p 2.54( 71.72%)d 0.00( 0.09%) -0.0001 0.5309 0.0027 0.0000 -0.2258 -0.0154 0.8154 -0.0069 -0.0325 0.0003 -0.0040 0.0002 -0.0020 -0.0262 -0.0140 ( 46.87%) -0.6846* H 3 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0080 -0.0162 0.0006 56. (0.00206) BD*( 1) B 1 - H 4 ( 53.13%) 0.7289* B 1 s( 28.18%)p 2.54( 71.73%)d 0.00( 0.09%) -0.0001 0.5309 0.0027 0.0000 -0.2258 -0.0154 -0.4358 0.0037 -0.6900 0.0059 0.0021 0.0034 0.0229 -0.0082 0.0173 ( 46.87%) -0.6846* H 4 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0080 0.0087 0.0137 57. (0.00525) BD*( 1) B 1 - N 5 ( 81.89%) 0.9050* B 1 s( 15.47%)p 5.45( 84.28%)d 0.02( 0.26%) -0.0001 -0.3927 0.0205 -0.0003 -0.9177 -0.0260 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0439 0.0253 ( 18.11%) -0.4255* N 5 s( 35.33%)p 1.83( 64.67%)d 0.00( 0.00%) -0.0001 -0.5942 -0.0161 -0.0003 0.8030 -0.0435 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0021 -0.0012 58. (0.00811) BD*( 1) N 5 - H 6 ( 27.86%) 0.5279* N 5 s( 21.54%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 -0.3435 -0.0045 -0.4358 -0.0078 -0.6899 -0.0124 -0.0106 -0.0168 -0.0103 -0.0007 -0.0052 ( 72.14%) -0.8493* H 6 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 0.0049 0.0167 0.0264 59. (0.00811) BD*( 1) N 5 - H 7 ( 27.86%) 0.5279* N 5 s( 21.54%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.3434 0.0045 -0.8154 -0.0146 0.0325 0.0006 -0.0199 0.0008 -0.0009 -0.0074 -0.0088 ( 72.14%) -0.8493* H 7 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0049 0.0311 -0.0012 60. (0.00811) BD*( 1) N 5 - H 8 ( 27.86%) 0.5279* N 5 s( 21.54%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.3435 0.0045 0.3795 0.0068 -0.7224 -0.0129 0.0092 -0.0176 -0.0093 0.0014 0.0066 ( 72.14%) -0.8493* H 8 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0049 -0.0145 0.0276 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 ======================================================================================== 1. BD ( 1) B 1 - H 2 31.0 240.8 32.0 237.3 2.0 -- -- -- 2. BD ( 1) B 1 - H 3 92.2 104.6 92.2 106.6 2.0 -- -- -- 3. BD ( 1) B 1 - H 4 144.9 244.1 144.1 240.8 2.0 -- -- -- 5. BD ( 1) N 5 - H 6 37.9 54.2 38.8 51.9 1.7 -- -- -- 6. BD ( 1) N 5 - H 7 87.9 291.0 87.9 292.7 1.7 -- -- -- 7. BD ( 1) N 5 - H 8 145.7 50.4 144.7 48.0 1.7 -- -- -- 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 / 57. BD*( 1) B 1 - N 5 0.54 0.61 0.016 1. BD ( 1) B 1 - H 2 / 60. BD*( 1) N 5 - H 8 2.15 0.76 0.036 2. BD ( 1) B 1 - H 3 / 57. BD*( 1) B 1 - N 5 0.54 0.61 0.016 2. BD ( 1) B 1 - H 3 / 59. BD*( 1) N 5 - H 7 2.15 0.76 0.036 3. BD ( 1) B 1 - H 4 / 57. BD*( 1) B 1 - N 5 0.54 0.61 0.016 3. BD ( 1) B 1 - H 4 / 58. BD*( 1) N 5 - H 6 2.15 0.76 0.036 4. BD ( 1) B 1 - N 5 / 42. RY*( 1) H 6 0.73 1.32 0.028 4. BD ( 1) B 1 - N 5 / 46. RY*( 1) H 7 0.73 1.32 0.028 4. BD ( 1) B 1 - N 5 / 50. RY*( 1) H 8 0.73 1.32 0.028 4. BD ( 1) B 1 - N 5 / 58. BD*( 1) N 5 - H 6 1.47 1.02 0.034 4. BD ( 1) B 1 - N 5 / 59. BD*( 1) N 5 - H 7 1.47 1.02 0.034 4. BD ( 1) B 1 - N 5 / 60. BD*( 1) N 5 - H 8 1.47 1.02 0.034 5. BD ( 1) N 5 - H 6 / 57. BD*( 1) B 1 - N 5 0.80 0.94 0.025 6. BD ( 1) N 5 - H 7 / 10. RY*( 1) B 1 0.52 1.22 0.023 6. BD ( 1) N 5 - H 7 / 57. BD*( 1) B 1 - N 5 0.80 0.94 0.025 7. BD ( 1) N 5 - H 8 / 57. BD*( 1) B 1 - N 5 0.80 0.94 0.025 8. CR ( 1) B 1 / 57. BD*( 1) B 1 - N 5 1.02 6.86 0.075 9. CR ( 1) N 5 / 12. RY*( 3) B 1 0.92 14.87 0.104 9. CR ( 1) N 5 / 57. BD*( 1) B 1 - N 5 0.51 14.53 0.077 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6BN) 1. BD ( 1) B 1 - H 2 1.99085 -0.33991 60(v),57(g) 2. BD ( 1) B 1 - H 3 1.99085 -0.33991 59(v),57(g) 3. BD ( 1) B 1 - H 4 1.99085 -0.33991 58(v),57(g) 4. BD ( 1) B 1 - N 5 1.99381 -0.59766 59(g),58(g),60(g),46(v) 42(v),50(v) 5. BD ( 1) N 5 - H 6 1.99649 -0.67479 57(g) 6. BD ( 1) N 5 - H 7 1.99649 -0.67479 57(g),10(v) 7. BD ( 1) N 5 - H 8 1.99649 -0.67478 57(g) 8. CR ( 1) B 1 1.99947 -6.58899 57(g) 9. CR ( 1) N 5 1.99973 -14.26066 12(v),57(g) 10. RY*( 1) B 1 0.00100 0.54797 11. RY*( 2) B 1 0.00100 0.54795 12. RY*( 3) B 1 0.00066 0.60749 13. RY*( 4) B 1 0.00002 0.82440 14. RY*( 5) B 1 0.00000 3.51433 15. RY*( 6) B 1 0.00000 1.63787 16. RY*( 7) B 1 0.00000 1.63792 17. RY*( 8) B 1 0.00000 1.94560 18. RY*( 9) B 1 0.00000 1.86272 19. RY*( 10) B 1 0.00000 1.91896 20. RY*( 1) H 2 0.00014 0.83261 21. RY*( 2) H 2 0.00001 2.30095 22. RY*( 3) H 2 0.00001 2.45608 23. RY*( 4) H 2 0.00001 2.78251 24. RY*( 1) H 3 0.00014 0.83264 25. RY*( 2) H 3 0.00001 2.30087 26. RY*( 3) H 3 0.00001 2.90596 27. RY*( 4) H 3 0.00001 2.33271 28. RY*( 1) H 4 0.00014 0.83262 29. RY*( 2) H 4 0.00001 2.30093 30. RY*( 3) H 4 0.00001 2.49562 31. RY*( 4) H 4 0.00001 2.74299 32. RY*( 1) N 5 0.00048 1.25746 33. RY*( 2) N 5 0.00032 2.28919 34. RY*( 3) N 5 0.00032 2.28920 35. RY*( 4) N 5 0.00003 0.95551 36. RY*( 5) N 5 0.00000 0.76427 37. RY*( 6) N 5 0.00000 3.82267 38. RY*( 7) N 5 0.00000 0.76428 39. RY*( 8) N 5 0.00000 2.25297 40. RY*( 9) N 5 0.00000 2.28743 41. RY*( 10) N 5 0.00000 2.26461 42. RY*( 1) H 6 0.00119 0.72000 43. RY*( 2) H 6 0.00022 2.29802 44. RY*( 3) H 6 0.00021 2.15148 45. RY*( 4) H 6 0.00001 2.96040 46. RY*( 1) H 7 0.00119 0.72010 47. RY*( 2) H 7 0.00022 2.29802 48. RY*( 3) H 7 0.00021 2.15141 49. RY*( 4) H 7 0.00001 2.96042 50. RY*( 1) H 8 0.00119 0.71999 51. RY*( 2) H 8 0.00022 2.29803 52. RY*( 3) H 8 0.00021 2.15149 53. RY*( 4) H 8 0.00001 2.96040 54. BD*( 1) B 1 - H 2 0.00206 0.48724 55. BD*( 1) B 1 - H 3 0.00206 0.48726 56. BD*( 1) B 1 - H 4 0.00206 0.48725 57. BD*( 1) B 1 - N 5 0.00525 0.26735 58. BD*( 1) N 5 - H 6 0.00811 0.41827 59. BD*( 1) N 5 - H 7 0.00811 0.41828 60. BD*( 1) N 5 - H 8 0.00811 0.41827 ------------------------------- Total Lewis 17.95504 ( 99.7502%) Valence non-Lewis 0.03576 ( 0.1986%) Rydberg non-Lewis 0.00920 ( 0.0511%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 Sorting of NBOs: 9 8 6 5 7 4 2 3 1 57 Sorting of NBOs: 60 58 59 54 56 55 11 10 12 50 Sorting of NBOs: 42 46 36 38 13 20 28 24 35 32 Sorting of NBOs: 15 16 18 19 17 48 44 52 39 41 Sorting of NBOs: 40 33 34 47 43 51 25 29 21 27 Sorting of NBOs: 22 30 31 23 26 53 45 49 14 37 Reordering of NBOs for storage: 9 8 6 5 7 4 2 3 1 57 Reordering of NBOs for storage: 60 58 59 54 56 55 11 10 12 50 Reordering of NBOs for storage: 42 46 36 38 13 20 28 24 35 32 Reordering of NBOs for storage: 15 16 18 19 17 48 44 52 39 41 Reordering of NBOs for storage: 40 33 34 47 43 51 25 29 21 27 Reordering of NBOs for storage: 22 30 31 23 26 53 45 49 14 37 Labels of output orbitals: CR CR BD BD BD BD BD BD BD BD* BD* BD* BD* BD* BD* BD* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 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 --- 0.0007 0.0010 0.0013 7.4776 15.3858 20.3928 Low frequencies --- 263.4212 631.4633 638.2239 Diagonal vibrational polarizability: 5.0338075 2.5463366 2.5472697 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 -- 263.4172 631.4633 638.2238 Red. masses -- 1.0078 5.0002 1.0452 Frc consts -- 0.0412 1.1747 0.2508 IR Inten -- 0.0000 14.1004 3.5727 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.48 0.00 0.00 0.00 0.02 -0.02 2 1 0.00 -0.32 -0.17 0.29 0.01 -0.03 0.44 -0.09 0.07 3 1 0.00 0.01 0.36 0.28 -0.03 0.00 -0.33 -0.07 0.11 4 1 0.00 0.31 -0.19 0.29 0.01 0.03 -0.11 -0.11 0.10 5 7 0.00 0.00 0.00 -0.36 0.00 0.00 0.00 0.03 -0.03 6 1 0.00 0.38 -0.24 -0.35 0.00 0.00 -0.14 -0.15 0.14 7 1 0.00 0.02 0.45 -0.37 -0.01 0.00 -0.42 -0.12 0.15 8 1 0.00 -0.40 -0.21 -0.35 0.00 0.00 0.56 -0.13 0.12 4 5 6 A A A Frequencies -- 638.9832 1068.6381 1069.0966 Red. masses -- 1.0453 1.3344 1.3343 Frc consts -- 0.2515 0.8978 0.8986 IR Inten -- 3.5685 40.5384 40.5161 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 -0.02 -0.02 0.00 -0.05 0.13 0.00 0.13 0.05 2 1 0.13 0.12 0.10 -0.62 0.00 -0.05 0.09 -0.15 -0.07 3 1 0.32 0.08 0.11 0.23 0.01 -0.16 -0.59 -0.04 -0.06 4 1 -0.44 0.09 0.07 0.39 0.10 -0.09 0.49 -0.10 0.03 5 7 0.00 -0.03 -0.03 0.00 0.04 -0.10 0.00 -0.10 -0.04 6 1 -0.57 0.13 0.12 -0.28 -0.06 0.09 -0.35 0.10 0.00 7 1 0.40 0.13 0.15 -0.17 -0.02 0.12 0.42 0.07 0.05 8 1 0.16 0.16 0.14 0.44 -0.02 0.07 -0.06 0.12 0.05 7 8 9 A A A Frequencies -- 1196.2173 1203.2925 1203.5515 Red. masses -- 1.1449 1.0607 1.0610 Frc consts -- 0.9652 0.9049 0.9055 IR Inten -- 108.8597 3.4840 3.6798 Atom AN X Y Z X Y Z X Y Z 1 5 -0.11 0.00 0.00 0.00 -0.04 -0.06 0.00 -0.06 0.04 2 1 0.55 -0.06 0.17 -0.12 0.63 0.27 0.23 0.22 0.24 3 1 0.53 0.17 -0.02 -0.17 -0.06 0.61 -0.25 -0.13 -0.44 4 1 0.55 -0.06 -0.17 0.27 -0.01 -0.15 -0.05 0.64 -0.38 5 7 -0.02 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.01 6 1 -0.02 0.00 0.00 -0.02 0.00 0.00 0.00 -0.01 0.01 7 1 -0.02 0.00 0.00 0.01 0.00 -0.01 0.02 0.00 0.01 8 1 -0.02 0.00 0.00 0.01 -0.01 -0.01 -0.02 -0.01 0.00 10 11 12 A A A Frequencies -- 1329.5003 1676.3552 1676.3828 Red. masses -- 1.1792 1.0555 1.0555 Frc consts -- 1.2281 1.7477 1.7477 IR Inten -- 113.6257 27.5413 27.5361 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 2 1 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 3 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.01 4 1 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 0.01 -0.01 5 7 0.11 0.00 0.00 0.00 0.05 0.03 0.00 -0.03 0.05 6 1 -0.53 0.11 0.18 -0.25 -0.25 0.31 -0.15 0.59 -0.28 7 1 -0.53 -0.21 0.01 0.25 0.12 -0.37 -0.14 -0.10 -0.65 8 1 -0.53 0.10 -0.19 0.00 -0.66 -0.35 0.29 -0.08 0.13 13 14 15 A A A Frequencies -- 2472.3539 2532.7111 2532.7991 Red. masses -- 1.0218 1.1177 1.1176 Frc consts -- 3.6798 4.2241 4.2242 IR Inten -- 67.0929 231.1746 231.1300 Atom AN X Y Z X Y Z X Y Z 1 5 0.04 0.00 0.00 0.00 -0.01 0.10 0.00 0.10 0.01 2 1 -0.15 -0.26 0.49 0.20 0.35 -0.65 -0.07 -0.11 0.24 3 1 -0.15 0.56 -0.02 -0.04 0.14 0.01 0.21 -0.77 0.03 4 1 -0.15 -0.30 -0.47 -0.16 -0.33 -0.50 -0.14 -0.26 -0.43 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 0.00 0.00 0.01 0.00 0.01 0.00 7 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 8 1 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 3463.9909 3580.7984 3580.9040 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2608 8.2502 8.2506 IR Inten -- 2.5137 27.8741 27.8883 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 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.04 0.00 0.00 0.00 -0.02 0.08 0.00 0.08 0.02 6 1 -0.18 -0.29 -0.46 -0.20 -0.30 -0.45 -0.20 -0.28 -0.46 7 1 -0.18 0.55 -0.02 -0.07 0.20 0.01 0.27 -0.74 0.03 8 1 -0.18 -0.26 0.49 0.27 0.35 -0.65 -0.07 -0.08 0.18 ------------------- - 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 1 and mass 1.00783 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 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.55721 103.15400 103.15506 X 1.00000 0.00001 0.00000 Y -0.00001 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52702 0.83966 0.83965 Rotational constants (GHZ): 73.49130 17.49560 17.49542 Zero-point vibrational energy 183977.8 (Joules/Mol) 43.97174 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 379.00 908.53 918.26 919.35 1537.53 (Kelvin) 1538.19 1721.09 1731.27 1731.64 1912.85 2411.90 2411.94 3557.16 3644.00 3644.13 4983.90 5151.96 5152.12 Zero-point correction= 0.070073 (Hartree/Particle) Thermal correction to Energy= 0.073918 Thermal correction to Enthalpy= 0.074863 Thermal correction to Gibbs Free Energy= 0.046572 Sum of electronic and zero-point Energies= -83.154617 Sum of electronic and thermal Energies= -83.150772 Sum of electronic and thermal Enthalpies= -83.149828 Sum of electronic and thermal Free Energies= -83.178118 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.385 12.017 59.543 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.197 Vibrational 44.607 6.055 3.114 Vibration 1 0.670 1.740 1.639 Q Log10(Q) Ln(Q) Total Bot 0.378930D-21 -21.421441 -49.324691 Total V=0 0.645698D+11 10.810029 24.891012 Vib (Bot) 0.962479D-32 -32.016609 -73.720965 Vib (Bot) 1 0.736108D+00 -0.133058 -0.306378 Vib (V=0) 0.164007D+01 0.214862 0.494738 Vib (V=0) 1 0.138986D+01 0.142972 0.329205 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578661D+04 3.762424 8.663302 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000227660 0.000012808 0.000009963 2 1 -0.000028996 -0.000003454 0.000006413 3 1 -0.000039718 0.000011357 -0.000004226 4 1 -0.000035993 -0.000005172 -0.000012246 5 7 -0.000002694 -0.000004158 -0.000009815 6 1 -0.000036257 -0.000004833 0.000013772 7 1 -0.000039371 -0.000008893 0.000003320 8 1 -0.000044631 0.000002345 -0.000007180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227660 RMS 0.000050630 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 --- 0.00265 0.01754 0.01758 0.04243 0.05831 Eigenvalues --- 0.05833 0.08902 0.08904 0.12354 0.14022 Eigenvalues --- 0.14027 0.19808 0.30426 0.50893 0.50898 Eigenvalues --- 0.61221 0.94757 0.94764 Angle between quadratic step and forces= 51.14 degrees. Linear search not attempted -- first point. TrRot= 0.000144 0.000012 0.000002 -0.000001 0.000001 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.77101 0.00023 0.00000 0.00119 0.00133 -1.76968 Y1 0.00004 0.00001 0.00000 0.00006 0.00007 0.00011 Z1 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 X2 -2.34603 -0.00003 0.00000 0.00019 0.00033 -2.34570 Y2 -1.03087 0.00000 0.00000 0.00050 0.00052 -1.03035 Z2 1.95766 0.00001 0.00000 0.00008 0.00009 1.95775 X3 -2.34572 -0.00004 0.00000 -0.00017 -0.00002 -2.34575 Y3 2.21092 0.00001 0.00000 -0.00019 -0.00017 2.21075 Z3 -0.08610 0.00000 0.00000 -0.00058 -0.00058 -0.08668 X4 -2.34597 -0.00004 0.00000 0.00012 0.00026 -2.34571 Y4 -1.17996 -0.00001 0.00000 -0.00034 -0.00032 -1.18028 Z4 -1.87160 -0.00001 0.00000 0.00040 0.00041 -1.87119 X5 1.38200 0.00000 0.00000 -0.00019 -0.00005 1.38195 Y5 -0.00003 0.00000 0.00000 0.00002 0.00003 0.00000 Z5 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 X6 2.07301 -0.00004 0.00000 -0.00066 -0.00052 2.07249 Y6 0.95816 0.00000 0.00000 -0.00054 -0.00053 0.95762 Z6 1.51944 0.00001 0.00000 0.00054 0.00054 1.51997 X7 2.07276 -0.00004 0.00000 -0.00086 -0.00072 2.07204 Y7 -1.79507 -0.00001 0.00000 -0.00023 -0.00022 -1.79529 Z7 0.07002 0.00000 0.00000 -0.00059 -0.00059 0.06943 X8 2.07301 -0.00004 0.00000 -0.00077 -0.00062 2.07239 Y8 0.83683 0.00000 0.00000 0.00061 0.00062 0.83745 Z8 -1.58948 -0.00001 0.00000 0.00011 0.00011 -1.58936 Item Value Threshold Converged? Maximum Force 0.000228 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.001331 0.001800 YES RMS Displacement 0.000474 0.001200 YES Predicted change in Energy=-1.836390D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-012|Freq|RB3LYP|6-31G(d,p)|B1H6N1|HMR17 |09-May-2019|0||# freq b3lyp/6-31g(d,p) pop=(savenbo,full) geom=connec tivity||bh3nh3 freq||0,1|B,-0.937179,0.000021,-0.000002|H,-1.241467,-0 .545513,1.03595|H,-1.241303,1.169971,-0.045564|H,-1.241432,-0.624409,- 0.990406|N,0.731323,-0.000016,0.000005|H,1.096987,0.507034,0.804051|H, 1.096858,-0.949908,0.037053|H,1.096989,0.442829,-0.841114||Version=EM6 4W-G09RevD.01|State=1-A|HF=-83.2246901|RMSD=6.335e-009|RMSF=5.063e-005 |ZeroPoint=0.0700734|Thermal=0.0739184|Dipole=2.1885698,-0.0000549,-0. 0000052|DipoleDeriv=0.7845717,-0.0001141,-0.0000102,-0.0000741,0.39955 79,0.0000267,-0.0000017,0.0000217,0.399527,-0.1964593,0.0065457,-0.012 3963,-0.0409701,-0.1697833,0.1238413,0.0778154,0.1238145,-0.3397736,-0 .1965041,-0.0139801,0.000563,0.0879167,-0.4045088,0.0116743,-0.0034054 ,0.011702,-0.1049884,-0.196458,0.0074879,0.0118346,-0.0468847,-0.18998 23,-0.1355319,-0.0743968,-0.1355295,-0.3195436,-0.6931164,0.0000803,-0 .0000088,0.0000006,-0.1986993,-0.0000105,-0.0000033,-0.0000044,-0.1986 3,0.1659826,-0.0323265,-0.0512635,-0.0198463,0.1947055,-0.0144326,-0.0 314891,-0.0144193,0.1809066,0.1659998,0.0605314,-0.0023471,0.0372028,0 .1718701,0.0012486,-0.0014511,0.0012526,0.2037443,0.1659837,-0.0282246 ,0.0536283,-0.0173449,0.1968401,0.013184,0.0329319,0.0131623,0.1787577 |Polar=22.9499268,0.0007215,24.1028231,-0.0002527,-0.0000911,24.102847 1|PG=C01 [X(B1H6N1)]|NImag=0||0.19658939,-0.00008729,0.39581075,-0.000 00065,-0.00003351,0.39580936,-0.04187835,-0.01537273,0.02920813,0.0501 3498,-0.01927330,-0.07073290,0.06521592,0.02238562,0.07000497,0.036631 83,0.06521832,-0.16024708,-0.04252520,-0.07335397,0.17069475,-0.041926 14,0.03298765,-0.00128330,0.00435984,-0.00556345,-0.00031767,0.0501978 5,0.04135637,-0.19438098,0.00615678,0.00210592,-0.00722601,0.00127169, -0.04800378,0.20908500,-0.00159142,0.00616760,-0.03661887,-0.00514784, 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.00004632,0.00072108,0.00003966,0.00006100,-0.00062648,0.00000143,-0.0 0003230,0.00081801,0.00001230,-0.00010950,-0.00062579,-0.00434486,0.01 220367,-0.06434792,0.01357821,-0.03126420,0.00332664,0.00500414,-0.013 38652,0.05968300,-0.00483748,-0.01081963,0.02055278,-0.00668081,0.0006 1385,-0.00116485,0.00192063,0.00087070,-0.00073419,0.00191171,0.000118 55,-0.00113732,-0.08618829,-0.06537566,0.12420417,0.00305958,0.0076958 1,-0.01385011,0.00307711,0.00707362,-0.01417760,0.08773754,-0.00126247 ,0.00099492,-0.00050795,0.00001392,0.00099716,-0.00034453,0.00031126,- 0.00049284,-0.00017175,0.00029814,-0.00048437,-0.00033725,-0.05209376, -0.13190805,0.12916024,0.00875291,0.01057222,-0.01870228,-0.01584275,- 0.01345325,0.03257417,0.05982276,0.13377420,0.00238352,-0.00052128,0.0 0170445,-0.00002527,-0.00034481,0.00147115,-0.00059240,-0.00033008,-0. 00013614,-0.00058247,-0.00016701,-0.00014404,0.09903648,0.12915327,-0. 30927289,0.01320672,0.01608046,-0.02298380,0.00026627,-0.00219990,0.00 105146,-0.11369286,-0.14167065,0.32830981||-0.00022766,-0.00001281,-0. 00000996,0.00002900,0.00000345,-0.00000641,0.00003972,-0.00001136,0.00 000423,0.00003599,0.00000517,0.00001225,0.00000269,0.00000416,0.000009 82,0.00003626,0.00000483,-0.00001377,0.00003937,0.00000889,-0.00000332 ,0.00004463,-0.00000234,0.00000718|||@ A ROPE OVER THE TOP OF A FENCE HAS THE SAME LENGTH ON EACH SIDE. WEIGHS 1/3 POUND PER FOOT. ON ONE END HANGS A MONKEY HOLDING A BANANA, AND ON THE OTHER END A WEIGHT EQUAL TO THE WEIGHT OF THE MONKEY. THE BANANA WEIGHS TWO OUNCES PER INCH. THE ROPE IS AS LONG AS THE AGE OF THE MONKEY, AND THE WEIGHT OF THE MONKEY (IN OUNCES) IS AS MUCH AS THE AGE OF THE MONKEY'S MOTHER. THE COMBINED AGES OF MONKEY AND MOTHER ARE THIRTY YEARS. HALF THE WEIGHT OF THE MONKEY, PLUS THE WEIGHT OF THE BANANA, IS ONE FOURTH AS MUCH AS THE WEIGHT OF THE WEIGHT AND THE ROPE. THE MONKEY'S MOTHER IS HALF AS OLD AS THE MONKEY WILL BE WHEN IT IS 3 TIMES AS OLD AS ITS MOTHER WAS WHEN SHE WAS HALF AS OLD AS THE MONKEY WILL BE WHEN IT IS AS OLD AS ITS MOTHER WILL BE WHEN SHE IS 4 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS TWICE AS OLD AS ITS MOTHER WAS WHEN SHE WAS ONE THIRD AS OLD AS THE MONKEY WAS WHEN IT WAS AS OLD AS ITS MOTHER WAS WHEN SHE WAS 3 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS AS OLD AS ITS MOTHER WAS WHEN SHE WAS 3 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS ONE FOURTH WAS OLD AS IT IS NOW. HOW LONG IS THE BANANA? Job cpu time: 0 days 0 hours 0 minutes 35.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 09 17:22:17 2019.