Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8684. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 17-May-2019 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\am9017\Desktop\Mod 2nd year labs\AM9017_NH3BH3_FREQ2.c hk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 0. 0.95067 1.09651 H -0.82331 -0.47534 1.09651 H 0.82331 -0.47534 1.09651 H 0. -1.17072 -1.24148 H -1.01387 0.58536 -1.24148 H 1.01387 0.58536 -1.24148 N 0. 0. 0.73112 B 0. 0. -0.93659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.950671 1.096507 2 1 0 -0.823306 -0.475336 1.096507 3 1 0 0.823306 -0.475336 1.096507 4 1 0 0.000000 -1.170719 -1.241478 5 1 0 -1.013873 0.585360 -1.241478 6 1 0 1.013873 0.585360 -1.241478 7 7 0 0.000000 0.000000 0.731122 8 5 0 0.000000 0.000000 -0.936589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646611 0.000000 3 H 1.646611 1.646612 0.000000 4 H 3.156972 2.574406 2.574406 0.000000 5 H 2.574406 2.574406 3.156973 2.027746 0.000000 6 H 2.574406 3.156973 2.574406 2.027746 2.027746 7 N 1.018470 1.018471 1.018471 2.293847 2.293847 8 B 2.244383 2.244383 2.244383 1.209769 1.209769 6 7 8 6 H 0.000000 7 N 2.293847 0.000000 8 B 1.209769 1.667711 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 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 1 0 0.950671 0.000000 1.096507 2 1 0 -0.475336 0.823305 1.096507 3 1 0 -0.475336 -0.823305 1.096507 4 1 0 -1.170719 0.000000 -1.241478 5 1 0 0.585360 1.013872 -1.241478 6 1 0 0.585359 -1.013872 -1.241478 7 7 0 0.000000 0.000000 0.731122 8 5 0 0.000000 0.000000 -0.936589 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4940040 17.5068232 17.5068232 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 40.4427204757 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (E) (E) (A) (E) (E) Virtual (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in canonical form, NReq=2587207. 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) = -83.2246904897 A.U. after 11 cycles NFock= 11 Conv=0.56D-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=2557799. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 3.06D-15 6.67D-09 XBig12= 1.38D+01 1.88D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 3.06D-15 6.67D-09 XBig12= 2.30D-01 1.63D-01. 15 vectors produced by pass 2 Test12= 3.06D-15 6.67D-09 XBig12= 1.43D-03 1.52D-02. 15 vectors produced by pass 3 Test12= 3.06D-15 6.67D-09 XBig12= 6.99D-06 7.31D-04. 15 vectors produced by pass 4 Test12= 3.06D-15 6.67D-09 XBig12= 9.67D-09 3.38D-05. 8 vectors produced by pass 5 Test12= 3.06D-15 6.67D-09 XBig12= 4.73D-12 6.87D-07. 1 vectors produced by pass 6 Test12= 3.06D-15 6.67D-09 XBig12= 2.47D-15 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-15 Solved reduced A of dimension 84 with 15 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) (E) (E) (A) (A) (E) (E) Virtual (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41340 -6.67453 -0.94746 -0.54791 -0.54791 Alpha occ. eigenvalues -- -0.50383 -0.34683 -0.26700 -0.26700 Alpha virt. eigenvalues -- 0.02816 0.10584 0.10584 0.18577 0.22070 Alpha virt. eigenvalues -- 0.22070 0.24969 0.45499 0.45499 0.47858 Alpha virt. eigenvalues -- 0.65291 0.65292 0.66860 0.78884 0.80140 Alpha virt. eigenvalues -- 0.80140 0.88743 0.95665 0.95665 0.99967 Alpha virt. eigenvalues -- 1.18494 1.18494 1.44165 1.54916 1.54916 Alpha virt. eigenvalues -- 1.66103 1.76103 1.76103 2.00519 2.08660 Alpha virt. eigenvalues -- 2.18108 2.18108 2.27049 2.27050 2.29456 Alpha virt. eigenvalues -- 2.44336 2.44336 2.44821 2.69203 2.69203 Alpha virt. eigenvalues -- 2.72453 2.90678 2.90678 3.04080 3.16378 Alpha virt. eigenvalues -- 3.21912 3.21913 3.40202 3.40202 3.63699 Alpha virt. eigenvalues -- 4.11358 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.41340 -6.67453 -0.94746 -0.54791 -0.54791 1 1 H 1S 0.00022 0.00012 0.13832 0.27404 0.00000 2 2S -0.00040 0.00134 0.01201 0.15454 0.00000 3 3PX 0.00008 -0.00013 -0.01846 -0.00935 0.00000 4 3PY 0.00000 0.00000 0.00000 0.00000 0.01217 5 3PZ 0.00003 -0.00023 -0.00528 -0.00654 0.00000 6 2 H 1S 0.00022 0.00012 0.13832 -0.13702 0.23732 7 2S -0.00040 0.00134 0.01201 -0.07727 0.13384 8 3PX -0.00004 0.00007 0.00923 0.00679 0.00932 9 3PY 0.00007 -0.00011 -0.01599 0.00932 -0.00397 10 3PZ 0.00003 -0.00023 -0.00528 0.00327 -0.00566 11 3 H 1S 0.00022 0.00012 0.13832 -0.13702 -0.23732 12 2S -0.00040 0.00134 0.01201 -0.07727 -0.13384 13 3PX -0.00004 0.00007 0.00923 0.00679 -0.00932 14 3PY -0.00007 0.00011 0.01599 -0.00932 -0.00397 15 3PZ 0.00003 -0.00023 -0.00528 0.00327 0.00566 16 4 H 1S 0.00004 -0.00063 0.00783 -0.02020 0.00000 17 2S 0.00008 0.00507 0.00792 -0.01935 0.00000 18 3PX 0.00001 0.00030 0.00134 -0.00045 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00091 20 3PZ -0.00002 0.00009 0.00083 -0.00059 0.00000 21 5 H 1S 0.00004 -0.00063 0.00784 0.01010 0.01749 22 2S 0.00008 0.00507 0.00792 0.00967 0.01675 23 3PX -0.00001 -0.00015 -0.00067 0.00057 -0.00059 24 3PY -0.00001 -0.00026 -0.00116 -0.00059 -0.00011 25 3PZ -0.00002 0.00009 0.00083 0.00030 0.00051 26 6 H 1S 0.00004 -0.00063 0.00784 0.01010 -0.01749 27 2S 0.00008 0.00507 0.00792 0.00967 -0.01675 28 3PX -0.00001 -0.00015 -0.00067 0.00057 0.00059 29 3PY 0.00001 0.00026 0.00116 0.00059 -0.00011 30 3PZ -0.00002 0.00009 0.00083 0.00030 -0.00051 31 7 N 1S 0.99264 -0.00011 -0.20477 0.00000 0.00000 32 2S 0.03475 0.00002 0.42801 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.49484 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.49484 35 2PZ 0.00085 0.00036 0.06391 0.00000 0.00000 36 3S 0.00450 0.00152 0.43475 -0.00001 0.00000 37 3PX 0.00000 0.00000 0.00000 0.25308 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00000 0.25308 39 3PZ -0.00033 -0.00170 0.02084 0.00000 0.00000 40 4XX -0.00828 -0.00020 -0.00880 0.01243 0.00000 41 4YY -0.00828 -0.00020 -0.00880 -0.01243 0.00000 42 4ZZ -0.00847 -0.00058 -0.00782 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 -0.01435 44 4XZ 0.00000 0.00000 0.00000 0.01944 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.01944 46 8 B 1S -0.00001 0.99298 -0.02706 0.00000 0.00000 47 2S -0.00017 0.05631 0.03785 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.04745 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.04745 50 2PZ 0.00021 0.00146 0.04155 0.00000 0.00000 51 3S -0.00073 -0.02601 -0.01981 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 -0.00181 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00000 -0.00181 54 3PZ -0.00024 -0.00134 -0.00934 0.00000 0.00000 55 4XX 0.00000 -0.00921 -0.00343 -0.00079 0.00000 56 4YY 0.00000 -0.00921 -0.00343 0.00079 0.00000 57 4ZZ 0.00046 -0.00924 0.01345 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00091 59 4XZ 0.00000 0.00000 0.00000 0.00731 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00731 6 7 8 9 10 O O O O V Eigenvalues -- -0.50383 -0.34683 -0.26700 -0.26700 0.02816 1 1 H 1S 0.06602 0.04109 -0.06628 0.00000 -0.06479 2 2S 0.03294 0.06122 -0.06975 0.00000 -0.84320 3 3PX -0.00613 -0.00293 0.00110 0.00000 -0.01191 4 3PY 0.00000 0.00000 0.00000 -0.00172 0.00000 5 3PZ 0.00820 0.00995 -0.00226 0.00000 -0.00241 6 2 H 1S 0.06602 0.04110 0.03314 -0.05740 -0.06479 7 2S 0.03295 0.06122 0.03488 -0.06041 -0.84322 8 3PX 0.00306 0.00147 -0.00102 -0.00122 0.00595 9 3PY -0.00530 -0.00254 -0.00122 0.00039 -0.01031 10 3PZ 0.00820 0.00995 0.00113 -0.00196 -0.00241 11 3 H 1S 0.06602 0.04110 0.03314 0.05740 -0.06479 12 2S 0.03295 0.06122 0.03488 0.06041 -0.84322 13 3PX 0.00306 0.00147 -0.00102 0.00122 0.00595 14 3PY 0.00530 0.00254 0.00122 0.00039 0.01031 15 3PZ 0.00820 0.00995 0.00113 0.00196 -0.00241 16 4 H 1S -0.10020 0.13726 -0.27188 0.00000 0.01760 17 2S -0.07594 0.14670 -0.31807 0.00000 -0.10512 18 3PX -0.00732 0.00599 -0.00559 0.00000 0.00167 19 3PY 0.00000 0.00000 0.00000 0.00542 0.00000 20 3PZ -0.00295 -0.00065 -0.00495 0.00000 -0.00460 21 5 H 1S -0.10020 0.13726 0.13594 0.23546 0.01760 22 2S -0.07594 0.14670 0.15903 0.27545 -0.10511 23 3PX 0.00366 -0.00299 0.00267 -0.00477 -0.00083 24 3PY 0.00634 -0.00519 -0.00477 -0.00283 -0.00145 25 3PZ -0.00295 -0.00065 0.00248 0.00429 -0.00460 26 6 H 1S -0.10020 0.13726 0.13594 -0.23546 0.01760 27 2S -0.07594 0.14670 0.15903 -0.27545 -0.10511 28 3PX 0.00366 -0.00299 0.00267 0.00477 -0.00083 29 3PY -0.00634 0.00519 0.00477 -0.00283 0.00145 30 3PZ -0.00295 -0.00065 0.00248 -0.00429 -0.00460 31 7 N 1S 0.01262 0.05032 0.00000 0.00000 -0.13141 32 2S -0.02577 -0.12065 0.00000 0.00000 0.19934 33 2PX 0.00000 0.00000 -0.07193 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 -0.07193 0.00000 35 2PZ 0.39119 0.38005 0.00000 0.00000 0.16051 36 3S -0.05272 -0.22886 0.00000 0.00000 1.77362 37 3PX 0.00000 0.00000 -0.02335 0.00000 -0.00001 38 3PY 0.00000 0.00000 0.00000 -0.02335 0.00000 39 3PZ 0.24651 0.25598 0.00000 0.00000 0.30135 40 4XX 0.00144 -0.00033 -0.00555 0.00000 -0.04114 41 4YY 0.00144 -0.00033 0.00555 0.00000 -0.04114 42 4ZZ -0.00292 0.01054 0.00000 0.00000 -0.02853 43 4XY 0.00000 0.00000 0.00000 0.00640 0.00000 44 4XZ 0.00000 0.00000 -0.01587 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.01587 0.00000 46 8 B 1S 0.16045 -0.09550 0.00000 0.00000 -0.01381 47 2S -0.24180 0.16416 0.00000 0.00000 0.01917 48 2PX 0.00000 0.00000 0.37439 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.37439 0.00000 50 2PZ -0.07411 -0.23502 0.00000 0.00000 -0.11806 51 3S -0.15356 0.13984 0.00001 0.00000 0.21201 52 3PX 0.00000 0.00000 0.15728 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.15728 0.00000 54 3PZ -0.01271 -0.04996 0.00000 0.00000 -0.22363 55 4XX 0.00313 0.01772 -0.02099 0.00000 -0.00123 56 4YY 0.00313 0.01772 0.02099 0.00000 -0.00123 57 4ZZ -0.01028 -0.03165 0.00000 0.00000 -0.00569 58 4XY 0.00000 0.00000 0.00000 0.02424 0.00000 59 4XZ 0.00000 0.00000 -0.00596 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.00596 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.10584 0.10584 0.18577 0.22070 0.22070 1 1 H 1S 0.00000 0.13872 -0.04232 -0.05439 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0.00001 0.00000 60 4YZ 0.00035 0.00014 0.00001 0.00000 -0.00001 26 27 28 29 30 26 6 H 1S 0.20654 27 2S 0.15097 0.25783 28 3PX 0.00000 0.00000 0.00011 29 3PY 0.00000 0.00000 0.00000 0.00020 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00007 31 7 N 1S 0.00000 0.00007 0.00000 0.00000 0.00000 32 2S -0.00003 -0.00143 0.00000 0.00000 0.00000 33 2PX -0.00001 -0.00019 0.00000 0.00000 0.00000 34 2PY -0.00002 -0.00058 0.00000 0.00000 0.00000 35 2PZ -0.00007 -0.00261 0.00000 0.00000 0.00000 36 3S -0.00159 -0.00921 0.00000 -0.00001 0.00004 37 3PX -0.00003 -0.00020 0.00000 0.00000 0.00000 38 3PY -0.00010 -0.00059 0.00000 0.00000 0.00000 39 3PZ -0.00194 -0.00993 0.00001 0.00002 0.00011 40 4XX 0.00000 -0.00011 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00006 0.00000 0.00000 0.00000 42 4ZZ 0.00002 0.00030 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00003 0.00000 0.00000 0.00000 44 4XZ 0.00001 0.00009 0.00000 0.00000 0.00000 45 4YZ 0.00003 0.00027 0.00000 0.00000 0.00000 46 8 B 1S -0.00164 -0.00450 -0.00002 -0.00007 -0.00001 47 2S 0.02553 0.04452 0.00033 0.00098 0.00008 48 2PX 0.01953 0.02099 0.00007 0.00066 0.00010 49 2PY 0.05858 0.06298 0.00066 0.00037 0.00031 50 2PZ 0.00485 0.00520 0.00004 0.00013 0.00009 51 3S 0.02294 0.04354 0.00012 0.00036 0.00002 52 3PX 0.00949 0.01505 0.00010 0.00012 0.00002 53 3PY 0.02848 0.04515 0.00012 -0.00002 0.00005 54 3PZ 0.00131 0.00202 0.00001 0.00002 0.00002 55 4XX -0.00027 -0.00079 -0.00001 -0.00001 -0.00001 56 4YY 0.00350 0.00488 -0.00001 0.00006 0.00001 57 4ZZ -0.00074 -0.00269 -0.00001 -0.00002 -0.00001 58 4XY 0.00298 0.00116 0.00000 0.00003 0.00002 59 4XZ 0.00012 0.00005 0.00000 0.00001 0.00000 60 4YZ 0.00035 0.00014 0.00001 0.00000 -0.00001 31 32 33 34 35 31 7 N 1S 2.05991 32 2S -0.02647 0.39924 33 2PX 0.00000 0.00000 0.50009 34 2PY 0.00000 0.00000 0.00000 0.50009 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.60311 36 3S -0.03325 0.33379 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.13181 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.13181 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.20258 40 4XX -0.00065 -0.00515 0.00000 0.00000 0.00000 41 4YY -0.00065 -0.00515 0.00000 0.00000 0.00000 42 4ZZ -0.00064 -0.00616 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 8 B 1S 0.00000 -0.00001 0.00000 0.00000 -0.00022 47 2S -0.00005 0.00050 0.00000 0.00000 0.00730 48 2PX 0.00000 0.00000 -0.00032 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 -0.00032 0.00000 50 2PZ -0.00095 0.01638 0.00000 0.00000 0.04455 51 3S 0.00059 -0.00896 0.00000 0.00000 0.00207 52 3PX 0.00000 0.00000 -0.00275 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 -0.00275 0.00000 54 3PZ -0.00015 0.00188 0.00000 0.00000 0.00656 55 4XX 0.00000 -0.00015 0.00000 0.00000 -0.00049 56 4YY 0.00000 -0.00015 0.00000 0.00000 -0.00049 57 4ZZ -0.00014 0.00361 0.00000 0.00000 0.00745 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00061 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00061 0.00000 36 37 38 39 40 36 3S 0.48838 37 3PX 0.00000 0.12919 38 3PY 0.00000 0.00000 0.12919 39 3PZ 0.00000 0.00000 0.00000 0.25346 40 4XX -0.00518 0.00000 0.00000 0.00000 0.00067 41 4YY -0.00518 0.00000 0.00000 0.00000 -0.00002 42 4ZZ -0.00764 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 8 B 1S 0.00025 0.00000 0.00000 -0.00273 0.00000 47 2S -0.00444 0.00000 0.00000 0.01609 -0.00010 48 2PX 0.00000 0.00134 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00134 0.00000 0.00000 50 2PZ 0.04504 0.00000 0.00000 0.05584 -0.00010 51 3S -0.02820 0.00000 0.00000 0.00228 -0.00003 52 3PX 0.00000 -0.00346 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00000 -0.00346 0.00000 0.00000 54 3PZ 0.00978 0.00000 0.00000 0.00778 0.00006 55 4XX -0.00170 0.00000 0.00000 -0.00334 0.00001 56 4YY -0.00170 0.00000 0.00000 -0.00334 0.00000 57 4ZZ 0.00848 0.00000 0.00000 0.00915 -0.00003 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00077 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00077 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00067 42 4ZZ 0.00009 0.00051 43 4XY 0.00000 0.00000 0.00049 44 4XZ 0.00000 0.00000 0.00000 0.00126 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00126 46 8 B 1S 0.00000 -0.00005 0.00000 0.00000 0.00000 47 2S -0.00010 0.00089 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00100 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00100 50 2PZ -0.00010 -0.00162 0.00000 0.00000 0.00000 51 3S -0.00003 0.00108 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00052 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00000 0.00052 54 3PZ 0.00006 -0.00032 0.00000 0.00000 0.00000 55 4XX 0.00000 0.00003 0.00000 0.00000 0.00000 56 4YY 0.00001 0.00003 0.00000 0.00000 0.00000 57 4ZZ -0.00003 -0.00032 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00009 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00009 46 47 48 49 50 46 8 B 1S 2.04322 47 2S 0.00018 0.18004 48 2PX 0.00000 0.00000 0.28484 49 2PY 0.00000 0.00000 0.00000 0.28484 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.12491 51 3S -0.02515 0.09813 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.07334 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.07334 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.01533 55 4XX -0.00187 0.00218 0.00000 0.00000 0.00000 56 4YY -0.00187 0.00218 0.00000 0.00000 0.00000 57 4ZZ -0.00149 -0.00393 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 3S 0.08841 52 3PX 0.00000 0.04948 53 3PY 0.00000 0.00000 0.04948 54 3PZ 0.00000 0.00000 0.00000 0.00549 55 4XX 0.00291 0.00000 0.00000 0.00000 0.00172 56 4YY 0.00291 0.00000 0.00000 0.00000 -0.00001 57 4ZZ -0.00362 0.00000 0.00000 0.00000 -0.00037 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 4YY 0.00172 57 4ZZ -0.00037 0.00275 58 4XY 0.00000 0.00000 0.00118 59 4XZ 0.00000 0.00000 0.00000 0.00018 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00018 Gross orbital populations: 1 1 1 H 1S 0.50809 2 2S 0.16566 3 3PX 0.01324 4 3PY 0.00416 5 3PZ 0.00657 6 2 H 1S 0.50809 7 2S 0.16566 8 3PX 0.00643 9 3PY 0.01097 10 3PZ 0.00657 11 3 H 1S 0.50809 12 2S 0.16566 13 3PX 0.00643 14 3PY 0.01097 15 3PZ 0.00657 16 4 H 1S 0.52254 17 2S 0.58880 18 3PX 0.00364 19 3PY 0.00108 20 3PZ 0.00090 21 5 H 1S 0.52254 22 2S 0.58880 23 3PX 0.00172 24 3PY 0.00300 25 3PZ 0.00090 26 6 H 1S 0.52254 27 2S 0.58880 28 3PX 0.00172 29 3PY 0.00300 30 3PZ 0.00090 31 7 N 1S 1.99170 32 2S 0.78803 33 2PX 0.80885 34 2PY 0.80885 35 2PZ 0.92311 36 3S 0.84734 37 3PX 0.43252 38 3PY 0.43252 39 3PZ 0.57276 40 4XX -0.01099 41 4YY -0.01099 42 4ZZ -0.01310 43 4XY 0.00459 44 4XZ 0.00812 45 4YZ 0.00812 46 8 B 1S 1.99158 47 2S 0.51486 48 2PX 0.60246 49 2PY 0.60246 50 2PZ 0.31549 51 3S 0.33485 52 3PX 0.25531 53 3PY 0.25531 54 3PZ 0.04271 55 4XX 0.01262 56 4YY 0.01262 57 4ZZ 0.00905 58 4XY 0.00958 59 4XZ 0.00281 60 4YZ 0.00281 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418942 -0.021357 -0.021357 0.003405 -0.001442 -0.001442 2 H -0.021357 0.418942 -0.021357 -0.001442 -0.001442 0.003405 3 H -0.021357 -0.021357 0.418942 -0.001442 0.003405 -0.001442 4 H 0.003405 -0.001442 -0.001442 0.766697 -0.020035 -0.020035 5 H -0.001442 -0.001442 0.003405 -0.020035 0.766697 -0.020035 6 H -0.001442 0.003405 -0.001442 -0.020035 -0.020035 0.766697 7 N 0.338531 0.338531 0.338531 -0.027570 -0.027570 -0.027570 8 B -0.017553 -0.017553 -0.017553 0.417378 0.417378 0.417378 7 8 1 H 0.338531 -0.017553 2 H 0.338531 -0.017553 3 H 0.338531 -0.017553 4 H -0.027570 0.417378 5 H -0.027570 0.417378 6 H -0.027570 0.417378 7 N 6.475585 0.182974 8 B 0.182974 3.582054 Mulliken charges: 1 1 H 0.302273 2 H 0.302273 3 H 0.302273 4 H -0.116958 5 H -0.116958 6 H -0.116958 7 N -0.591442 8 B 0.035496 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315378 8 B -0.315378 APT charges: 1 1 H 0.180638 2 H 0.180642 3 H 0.180642 4 H -0.235339 5 H -0.235341 6 H -0.235341 7 N -0.363325 8 B 0.527422 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 N 0.178596 8 B -0.178600 Electronic spatial extent (au): = 117.9164 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5647 Tot= 5.5647 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5736 YY= -15.5736 ZZ= -16.1084 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1783 YY= 0.1783 ZZ= -0.3566 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5915 YYY= 0.0000 ZZZ= 18.3855 XYY= -1.5915 XXY= 0.0000 XXZ= 8.1062 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1062 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2847 YYYY= -34.2847 ZZZZ= -106.6762 XXXY= 0.0000 XXXZ= 0.7837 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4282 XXZZ= -23.5140 YYZZ= -23.5140 XXYZ= 0.0000 YYXZ= -0.7837 ZZXY= 0.0000 N-N= 4.044272047566D+01 E-N=-2.729731770288D+02 KE= 8.236809025978D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.413398 21.956795 2 O -6.674531 10.799424 3 O -0.947461 1.854210 4 O -0.547907 1.348041 5 O -0.547907 1.348042 6 O -0.503825 1.216788 7 O -0.346827 1.214002 8 O -0.266999 0.723372 9 O -0.266998 0.723372 10 V 0.028159 1.063381 11 V 0.105844 1.055971 12 V 0.105844 1.055969 13 V 0.185774 1.078456 14 V 0.220702 0.666483 15 V 0.220705 0.666483 16 V 0.249686 1.207341 17 V 0.454989 1.389575 18 V 0.454990 1.389574 19 V 0.478583 1.641706 20 V 0.652912 1.724236 21 V 0.652915 1.724229 22 V 0.668599 2.061062 23 V 0.788843 2.228005 24 V 0.801402 2.818148 25 V 0.801402 2.818143 26 V 0.887433 2.303165 27 V 0.956648 2.076355 28 V 0.956648 2.076355 29 V 0.999669 2.325882 30 V 1.184943 2.115849 31 V 1.184943 2.115848 32 V 1.441649 2.589010 33 V 1.549162 2.505878 34 V 1.549162 2.505877 35 V 1.661028 2.852342 36 V 1.761034 2.730433 37 V 1.761034 2.730434 38 V 2.005195 2.906644 39 V 2.086596 2.772374 40 V 2.181083 3.442098 41 V 2.181084 3.442096 42 V 2.270494 3.109658 43 V 2.270495 3.109658 44 V 2.294564 3.615111 45 V 2.443363 3.302160 46 V 2.443364 3.302160 47 V 2.448210 3.174781 48 V 2.692029 3.490744 49 V 2.692029 3.490745 50 V 2.724533 3.722105 51 V 2.906783 3.974478 52 V 2.906783 3.974478 53 V 3.040799 4.391876 54 V 3.163781 5.631179 55 V 3.219125 4.594409 56 V 3.219125 4.594408 57 V 3.402015 5.213061 58 V 3.402018 5.213061 59 V 3.636990 7.739626 60 V 4.113580 9.217076 Total kinetic energy from orbitals= 8.236809025979D+01 Exact polarizability: 24.101 0.000 24.102 0.000 0.000 22.945 Approx polarizability: 31.232 0.000 31.233 0.000 0.000 26.332 ******************************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: Title Card Required 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 H 1 S Val( 1S) 0.56152 0.09989 2 H 1 S Ryd( 2S) 0.00110 0.55194 3 H 1 px Ryd( 2p) 0.00056 2.91496 4 H 1 py Ryd( 2p) 0.00022 2.29808 5 H 1 pz Ryd( 2p) 0.00031 2.37510 6 H 2 S Val( 1S) 0.56152 0.09989 7 H 2 S Ryd( 2S) 0.00110 0.55193 8 H 2 px Ryd( 2p) 0.00031 2.45230 9 H 2 py Ryd( 2p) 0.00048 2.76074 10 H 2 pz Ryd( 2p) 0.00031 2.37510 11 H 3 S Val( 1S) 0.56152 0.09989 12 H 3 S Ryd( 2S) 0.00110 0.55193 13 H 3 px Ryd( 2p) 0.00031 2.45230 14 H 3 py Ryd( 2p) 0.00048 2.76074 15 H 3 pz Ryd( 2p) 0.00031 2.37510 16 H 4 S Val( 1S) 1.05825 0.04401 17 H 4 S Ryd( 2S) 0.00014 0.80212 18 H 4 px Ryd( 2p) 0.00029 2.90416 19 H 4 py Ryd( 2p) 0.00001 2.33179 20 H 4 pz Ryd( 2p) 0.00008 2.33638 21 H 5 S Val( 1S) 1.05825 0.04401 22 H 5 S Ryd( 2S) 0.00014 0.80212 23 H 5 px Ryd( 2p) 0.00008 2.47488 24 H 5 py Ryd( 2p) 0.00022 2.76107 25 H 5 pz Ryd( 2p) 0.00008 2.33638 26 H 6 S Val( 1S) 1.05825 0.04401 27 H 6 S Ryd( 2S) 0.00014 0.80212 28 H 6 px Ryd( 2p) 0.00008 2.47488 29 H 6 py Ryd( 2p) 0.00022 2.76107 30 H 6 pz Ryd( 2p) 0.00008 2.33638 31 N 7 S Cor( 1S) 1.99973 -14.26080 32 N 7 S Val( 2S) 1.43832 -0.67179 33 N 7 S Ryd( 3S) 0.00104 1.39036 34 N 7 S Ryd( 4S) 0.00000 3.83690 35 N 7 px Val( 2p) 1.44429 -0.27994 36 N 7 px Ryd( 3p) 0.00046 0.76244 37 N 7 py Val( 2p) 1.44429 -0.27994 38 N 7 py Ryd( 3p) 0.00046 0.76245 39 N 7 pz Val( 2p) 1.62709 -0.30117 40 N 7 pz Ryd( 3p) 0.00337 0.79990 41 N 7 dxy Ryd( 3d) 0.00029 2.38764 42 N 7 dxz Ryd( 3d) 0.00111 2.16257 43 N 7 dyz Ryd( 3d) 0.00111 2.16257 44 N 7 dx2y2 Ryd( 3d) 0.00029 2.38764 45 N 7 dz2 Ryd( 3d) 0.00004 2.30110 46 B 8 S Cor( 1S) 1.99948 -6.58885 47 B 8 S Val( 2S) 0.85080 0.04309 48 B 8 S Ryd( 3S) 0.00019 0.80496 49 B 8 S Ryd( 4S) 0.00001 3.57319 50 B 8 px Val( 2p) 0.95401 0.11563 51 B 8 px Ryd( 3p) 0.00097 0.44947 52 B 8 py Val( 2p) 0.95401 0.11563 53 B 8 py Ryd( 3p) 0.00097 0.44947 54 B 8 pz Val( 2p) 0.40543 0.09585 55 B 8 pz Ryd( 3p) 0.00133 0.48330 56 B 8 dxy Ryd( 3d) 0.00093 1.98476 57 B 8 dxz Ryd( 3d) 0.00008 1.70369 58 B 8 dyz Ryd( 3d) 0.00008 1.70369 59 B 8 dx2y2 Ryd( 3d) 0.00093 1.98476 60 B 8 dz2 Ryd( 3d) 0.00143 1.93905 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 0.43629 0.00000 0.56152 0.00219 0.56371 H 2 0.43629 0.00000 0.56152 0.00219 0.56371 H 3 0.43629 0.00000 0.56152 0.00219 0.56371 H 4 -0.05877 0.00000 1.05825 0.00052 1.05877 H 5 -0.05877 0.00000 1.05825 0.00052 1.05877 H 6 -0.05877 0.00000 1.05825 0.00052 1.05877 N 7 -0.96191 1.99973 5.95400 0.00818 7.96191 B 8 -0.17064 1.99948 3.16425 0.00692 5.17064 ======================================================================= * 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 ( 99.8709% of 18) Natural Rydberg Basis 0.02323 ( 0.1291% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 0.56) H 2 1S( 0.56) H 3 1S( 0.56) H 4 1S( 1.06) H 5 1S( 1.06) H 6 1S( 1.06) N 7 [core]2S( 1.44)2p( 4.52) B 8 [core]2S( 0.85)2p( 2.31) 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 17.95495 0.04505 2 7 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99920 ( 99.980% of 4) Valence Lewis 13.95575 ( 99.684% of 14) ================== ============================ Total Lewis 17.95495 ( 99.750% of 18) ----------------------------------------------------- Valence non-Lewis 0.03583 ( 0.199% of 18) Rydberg non-Lewis 0.00921 ( 0.051% of 18) ================== ============================ Total non-Lewis 0.04505 ( 0.250% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99648) BD ( 1) H 1 - N 7 ( 27.86%) 0.5278* H 1 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0312 0.0000 -0.0048 ( 72.14%) 0.8494* N 7 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.8160 0.0146 0.0000 0.0000 0.3435 0.0046 0.0000 0.0198 0.0000 0.0114 -0.0021 2. (1.99648) BD ( 1) H 2 - N 7 ( 27.86%) 0.5278* H 2 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0156 -0.0270 -0.0048 ( 72.14%) 0.8494* N 7 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 -0.4080 -0.0073 0.7067 0.0126 0.3435 0.0046 -0.0098 -0.0099 0.0172 -0.0057 -0.0021 3. (1.99648) BD ( 1) H 3 - N 7 ( 27.86%) 0.5278* H 3 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0156 0.0270 -0.0048 ( 72.14%) 0.8494* N 7 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 -0.4080 -0.0073 -0.7067 -0.0126 0.3435 0.0046 0.0098 -0.0099 -0.0172 -0.0057 -0.0021 4. (1.99084) BD ( 1) H 4 - B 8 ( 53.12%) 0.7289* H 4 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0162 0.0000 0.0080 ( 46.88%) 0.6847* B 8 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 -0.8161 0.0070 0.0000 0.0000 -0.2260 -0.0155 0.0000 0.0040 0.0000 0.0253 -0.0157 5. (1.99084) BD ( 1) H 5 - B 8 ( 53.12%) 0.7289* H 5 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0081 -0.0140 0.0080 ( 46.88%) 0.6847* B 8 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 0.4080 -0.0035 0.7067 -0.0060 -0.2260 -0.0155 0.0219 -0.0020 -0.0034 -0.0127 -0.0157 6. (1.99084) BD ( 1) H 6 - B 8 ( 53.12%) 0.7289* H 6 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0081 0.0140 0.0080 ( 46.88%) 0.6847* B 8 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 0.4080 -0.0035 -0.7067 0.0060 -0.2260 -0.0155 -0.0219 -0.0020 0.0034 -0.0127 -0.0157 7. (1.99380) BD ( 1) N 7 - B 8 ( 81.88%) 0.9049* N 7 s( 35.34%)p 1.83( 64.66%)d 0.00( 0.00%) -0.0001 -0.5942 -0.0161 -0.0003 0.0000 0.0000 0.0000 0.0000 0.8029 -0.0434 0.0000 0.0000 0.0000 0.0000 0.0024 ( 18.12%) 0.4257* B 8 s( 15.49%)p 5.44( 84.25%)d 0.02( 0.26%) -0.0001 -0.3931 0.0205 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.9175 -0.0262 0.0000 0.0000 0.0000 0.0000 -0.0507 8. (1.99973) CR ( 1) N 7 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99947) CR ( 1) B 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (0.00119) RY*( 1) H 1 s( 91.18%)p 0.10( 8.82%) 0.0016 0.9549 -0.0416 0.0000 0.2941 11. (0.00022) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 12. (0.00021) RY*( 3) H 1 s( 8.82%)p10.33( 91.18%) 0.0002 0.2971 0.1386 0.0000 -0.9448 13. (0.00001) RY*( 4) H 1 s( 0.10%)p99.99( 99.90%) 14. (0.00119) RY*( 1) H 2 s( 91.18%)p 0.10( 8.82%) 0.0016 0.9549 0.0208 -0.0360 0.2941 15. (0.00022) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.8660 0.5000 0.0000 16. (0.00021) RY*( 3) H 2 s( 8.82%)p10.33( 91.18%) 0.0002 0.2971 -0.0693 0.1200 -0.9448 17. (0.00001) RY*( 4) H 2 s( 0.10%)p99.99( 99.90%) 18. (0.00119) RY*( 1) H 3 s( 91.18%)p 0.10( 8.82%) 0.0016 0.9549 0.0208 0.0360 0.2941 19. (0.00022) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.8660 -0.5000 0.0000 20. (0.00021) RY*( 3) H 3 s( 8.82%)p10.33( 91.18%) 0.0002 0.2971 -0.0693 -0.1200 -0.9448 21. (0.00001) RY*( 4) H 3 s( 0.10%)p99.99( 99.90%) 22. (0.00014) RY*( 1) H 4 s( 97.96%)p 0.02( 2.04%) -0.0007 0.9897 -0.0347 0.0000 0.1386 23. (0.00001) RY*( 2) H 4 s( 0.14%)p99.99( 99.86%) 24. (0.00001) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 25. (0.00001) RY*( 4) H 4 s( 1.93%)p50.86( 98.07%) 26. (0.00014) RY*( 1) H 5 s( 97.96%)p 0.02( 2.04%) -0.0007 0.9897 0.0173 0.0300 0.1386 27. (0.00001) RY*( 2) H 5 s( 0.04%)p99.99( 99.96%) 28. (0.00001) RY*( 3) H 5 s( 0.11%)p99.99( 99.89%) 29. (0.00001) RY*( 4) H 5 s( 1.93%)p50.86( 98.07%) 30. (0.00014) RY*( 1) H 6 s( 97.96%)p 0.02( 2.04%) -0.0007 0.9897 0.0173 -0.0300 0.1386 31. (0.00001) RY*( 2) H 6 s( 0.04%)p99.99( 99.96%) 32. (0.00001) RY*( 3) H 6 s( 0.11%)p99.99( 99.89%) 33. (0.00001) RY*( 4) H 6 s( 1.93%)p50.86( 98.07%) 34. (0.00047) RY*( 1) N 7 s( 59.93%)p 0.63( 37.72%)d 0.04( 2.36%) 0.0000 -0.0191 0.7732 -0.0317 0.0000 0.0000 0.0000 0.0000 0.0350 0.6131 0.0000 0.0000 0.0000 0.0000 -0.1536 35. (0.00032) RY*( 2) N 7 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0000 0.0000 -0.0257 -0.0560 0.0000 0.0000 0.0000 0.0000 0.0000 0.9734 0.0000 0.2205 0.0000 36. (0.00032) RY*( 3) N 7 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0257 -0.0560 0.0000 0.0000 -0.2205 0.0000 0.9734 0.0000 0.0000 37. (0.00003) RY*( 4) N 7 s( 38.61%)p 1.59( 61.33%)d 0.00( 0.06%) 38. (0.00000) RY*( 5) N 7 s( 99.67%)p 0.00( 0.33%)d 0.00( 0.00%) 39. (0.00000) RY*( 6) N 7 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 40. (0.00000) RY*( 7) N 7 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 41. (0.00000) RY*( 8) N 7 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 42. (0.00000) RY*( 9) N 7 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 43. (0.00000) RY*(10) N 7 s( 1.85%)p 0.31( 0.57%)d52.63( 97.57%) 44. (0.00100) RY*( 1) B 8 s( 0.00%)p 1.00( 92.44%)d 0.08( 7.56%) 0.0000 0.0000 0.0000 0.0000 0.0133 0.9614 0.0000 0.0000 0.0000 0.0000 0.0000 0.2438 0.0000 0.1269 0.0000 45. (0.00100) RY*( 2) B 8 s( 0.00%)p 1.00( 92.44%)d 0.08( 7.56%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0133 0.9614 0.0000 0.0000 -0.1269 0.0000 0.2438 0.0000 0.0000 46. (0.00067) RY*( 3) B 8 s( 1.85%)p50.70( 93.54%)d 2.50( 4.62%) 0.0000 0.0148 -0.0568 0.1225 0.0000 0.0000 0.0000 0.0000 -0.0470 0.9660 0.0000 0.0000 0.0000 0.0000 0.2149 47. (0.00002) RY*( 4) B 8 s( 98.99%)p 0.00( 0.14%)d 0.01( 0.87%) 48. (0.00000) RY*( 5) B 8 s( 98.40%)p 0.02( 1.60%)d 0.00( 0.00%) 49. (0.00000) RY*( 6) B 8 s( 0.00%)p 1.00( 1.81%)d54.29( 98.19%) 50. (0.00000) RY*( 7) B 8 s( 0.00%)p 1.00( 6.04%)d15.54( 93.96%) 51. (0.00000) RY*( 8) B 8 s( 0.00%)p 1.00( 5.85%)d16.11( 94.15%) 52. (0.00000) RY*( 9) B 8 s( 0.00%)p 1.00( 1.61%)d61.16( 98.39%) 53. (0.00000) RY*(10) B 8 s( 0.75%)p 6.79( 5.07%)d99.99( 94.18%) 54. (0.00813) BD*( 1) H 1 - N 7 ( 72.14%) 0.8494* H 1 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0312 0.0000 -0.0048 ( 27.86%) -0.5278* N 7 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.8160 0.0146 0.0000 0.0000 0.3435 0.0046 0.0000 0.0198 0.0000 0.0114 -0.0021 55. (0.00813) BD*( 1) H 2 - N 7 ( 72.14%) 0.8494* H 2 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0156 -0.0270 -0.0048 ( 27.86%) -0.5278* N 7 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 -0.4080 -0.0073 0.7067 0.0126 0.3435 0.0046 -0.0098 -0.0099 0.0172 -0.0057 -0.0021 56. (0.00813) BD*( 1) H 3 - N 7 ( 72.14%) 0.8494* H 3 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0156 0.0270 -0.0048 ( 27.86%) -0.5278* N 7 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 -0.4080 -0.0073 -0.7067 -0.0126 0.3435 0.0046 0.0098 -0.0099 -0.0172 -0.0057 -0.0021 57. (0.00206) BD*( 1) H 4 - B 8 ( 46.88%) 0.6847* H 4 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 -0.0162 0.0000 -0.0080 ( 53.12%) -0.7289* B 8 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) 0.0001 -0.5308 -0.0027 0.0000 0.8161 -0.0070 0.0000 0.0000 0.2260 0.0155 0.0000 -0.0040 0.0000 -0.0253 0.0157 58. (0.00206) BD*( 1) H 5 - B 8 ( 46.88%) 0.6847* H 5 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0081 0.0140 -0.0080 ( 53.12%) -0.7289* B 8 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) 0.0001 -0.5308 -0.0027 0.0000 -0.4080 0.0035 -0.7067 0.0060 0.2260 0.0155 -0.0219 0.0020 0.0034 0.0127 0.0157 59. (0.00206) BD*( 1) H 6 - B 8 ( 46.88%) 0.6847* H 6 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0081 -0.0140 -0.0080 ( 53.12%) -0.7289* B 8 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) 0.0001 -0.5308 -0.0027 0.0000 -0.4080 0.0035 0.7067 -0.0060 0.2260 0.0155 0.0219 0.0020 -0.0034 0.0127 0.0157 60. (0.00525) BD*( 1) N 7 - B 8 ( 18.12%) 0.4257* N 7 s( 35.34%)p 1.83( 64.66%)d 0.00( 0.00%) 0.0001 0.5942 0.0161 0.0003 0.0000 0.0000 0.0000 0.0000 -0.8029 0.0434 0.0000 0.0000 0.0000 0.0000 -0.0024 ( 81.88%) -0.9049* B 8 s( 15.49%)p 5.44( 84.25%)d 0.02( 0.26%) 0.0001 0.3931 -0.0205 0.0003 0.0000 0.0000 0.0000 0.0000 0.9175 0.0262 0.0000 0.0000 0.0000 0.0000 0.0507 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) H 1 - N 7 111.0 180.0 -- -- -- 67.3 0.0 1.7 2. BD ( 1) H 2 - N 7 111.0 300.0 -- -- -- 67.3 120.0 1.7 3. BD ( 1) H 3 - N 7 111.0 60.0 -- -- -- 67.3 240.0 1.7 4. BD ( 1) H 4 - B 8 75.4 0.0 -- -- -- 106.6 180.0 2.0 5. BD ( 1) H 5 - B 8 75.4 240.0 -- -- -- 106.6 60.0 2.0 6. BD ( 1) H 6 - B 8 75.4 120.0 -- -- -- 106.6 300.0 2.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) H 1 - N 7 / 44. RY*( 1) B 8 0.52 1.22 0.023 1. BD ( 1) H 1 - N 7 / 60. BD*( 1) N 7 - B 8 0.81 0.94 0.025 2. BD ( 1) H 2 - N 7 / 60. BD*( 1) N 7 - B 8 0.81 0.94 0.025 3. BD ( 1) H 3 - N 7 / 60. BD*( 1) N 7 - B 8 0.81 0.94 0.025 4. BD ( 1) H 4 - B 8 / 54. BD*( 1) H 1 - N 7 2.15 0.76 0.036 4. BD ( 1) H 4 - B 8 / 60. BD*( 1) N 7 - B 8 0.54 0.61 0.016 5. BD ( 1) H 5 - B 8 / 56. BD*( 1) H 3 - N 7 2.15 0.76 0.036 5. BD ( 1) H 5 - B 8 / 60. BD*( 1) N 7 - B 8 0.54 0.61 0.016 6. BD ( 1) H 6 - B 8 / 55. BD*( 1) H 2 - N 7 2.15 0.76 0.036 6. BD ( 1) H 6 - B 8 / 60. BD*( 1) N 7 - B 8 0.54 0.61 0.016 7. BD ( 1) N 7 - B 8 / 10. RY*( 1) H 1 0.73 1.32 0.028 7. BD ( 1) N 7 - B 8 / 14. RY*( 1) H 2 0.73 1.32 0.028 7. BD ( 1) N 7 - B 8 / 18. RY*( 1) H 3 0.73 1.32 0.028 7. BD ( 1) N 7 - B 8 / 54. BD*( 1) H 1 - N 7 1.47 1.02 0.035 7. BD ( 1) N 7 - B 8 / 55. BD*( 1) H 2 - N 7 1.47 1.02 0.035 7. BD ( 1) N 7 - B 8 / 56. BD*( 1) H 3 - N 7 1.47 1.02 0.035 8. CR ( 1) N 7 / 46. RY*( 3) B 8 0.92 14.87 0.104 8. CR ( 1) N 7 / 60. BD*( 1) N 7 - B 8 0.52 14.53 0.077 9. CR ( 1) B 8 / 60. BD*( 1) N 7 - B 8 1.02 6.86 0.075 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6BN) 1. BD ( 1) H 1 - N 7 1.99648 -0.67484 60(g),44(v) 2. BD ( 1) H 2 - N 7 1.99648 -0.67484 60(g) 3. BD ( 1) H 3 - N 7 1.99648 -0.67484 60(g) 4. BD ( 1) H 4 - B 8 1.99084 -0.33984 54(v),60(g) 5. BD ( 1) H 5 - B 8 1.99084 -0.33984 56(v),60(g) 6. BD ( 1) H 6 - B 8 1.99084 -0.33984 55(v),60(g) 7. BD ( 1) N 7 - B 8 1.99380 -0.59805 54(g),55(g),56(g),10(v) 14(v),18(v) 8. CR ( 1) N 7 1.99973 -14.26067 46(v),60(g) 9. CR ( 1) B 8 1.99947 -6.58891 60(g) 10. RY*( 1) H 1 0.00119 0.71995 11. RY*( 2) H 1 0.00022 2.29808 12. RY*( 3) H 1 0.00021 2.15143 13. RY*( 4) H 1 0.00001 2.96048 14. RY*( 1) H 2 0.00119 0.71995 15. RY*( 2) H 2 0.00022 2.29808 16. RY*( 3) H 2 0.00021 2.15143 17. RY*( 4) H 2 0.00001 2.96048 18. RY*( 1) H 3 0.00119 0.71995 19. RY*( 2) H 3 0.00022 2.29808 20. RY*( 3) H 3 0.00021 2.15143 21. RY*( 4) H 3 0.00001 2.96048 22. RY*( 1) H 4 0.00014 0.83242 23. RY*( 2) H 4 0.00001 2.90656 24. RY*( 3) H 4 0.00001 2.33179 25. RY*( 4) H 4 0.00001 2.30148 26. RY*( 1) H 5 0.00014 0.83242 27. RY*( 2) H 5 0.00001 2.47532 28. RY*( 3) H 5 0.00001 2.76303 29. RY*( 4) H 5 0.00001 2.30148 30. RY*( 1) H 6 0.00014 0.83242 31. RY*( 2) H 6 0.00001 2.47532 32. RY*( 3) H 6 0.00001 2.76303 33. RY*( 4) H 6 0.00001 2.30148 34. RY*( 1) N 7 0.00047 1.25797 35. RY*( 2) N 7 0.00032 2.28901 36. RY*( 3) N 7 0.00032 2.28901 37. RY*( 4) N 7 0.00003 0.95470 38. RY*( 5) N 7 0.00000 3.82334 39. RY*( 6) N 7 0.00000 2.25315 40. RY*( 7) N 7 0.00000 0.76434 41. RY*( 8) N 7 0.00000 0.76434 42. RY*( 9) N 7 0.00000 2.25315 43. RY*( 10) N 7 0.00000 2.29927 44. RY*( 1) B 8 0.00100 0.54830 45. RY*( 2) B 8 0.00100 0.54830 46. RY*( 3) B 8 0.00067 0.60747 47. RY*( 4) B 8 0.00002 0.82438 48. RY*( 5) B 8 0.00000 3.51439 49. RY*( 6) B 8 0.00000 1.95242 50. RY*( 7) B 8 0.00000 1.63828 51. RY*( 8) B 8 0.00000 1.63096 52. RY*( 9) B 8 0.00000 1.94510 53. RY*( 10) B 8 0.00000 1.83600 54. BD*( 1) H 1 - N 7 0.00813 0.41822 55. BD*( 1) H 2 - N 7 0.00813 0.41822 56. BD*( 1) H 3 - N 7 0.00813 0.41822 57. BD*( 1) H 4 - B 8 0.00206 0.48722 58. BD*( 1) H 5 - B 8 0.00206 0.48722 59. BD*( 1) H 6 - B 8 0.00206 0.48722 60. BD*( 1) N 7 - B 8 0.00525 0.26781 ------------------------------- Total Lewis 17.95495 ( 99.7497%) Valence non-Lewis 0.03583 ( 0.1991%) Rydberg non-Lewis 0.00921 ( 0.0512%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.1323 -0.0803 -0.0074 13.3999 13.4163 15.3144 Low frequencies --- 263.5208 633.1197 639.2499 Diagonal vibrational polarizability: 2.5444432 2.5444548 5.0176067 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 E Frequencies -- 263.5064 633.1197 639.2498 Red. masses -- 1.0078 4.9961 1.0452 Frc consts -- 0.0412 1.1799 0.2516 IR Inten -- 0.0000 13.9657 3.5354 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.45 0.00 0.00 0.00 0.36 0.00 0.21 0.00 2 1 -0.39 -0.22 0.00 0.00 0.00 0.36 0.02 0.18 -0.51 3 1 0.39 -0.22 0.00 0.00 0.00 0.36 -0.02 0.18 0.51 4 1 0.00 0.36 0.00 -0.03 0.00 -0.29 0.00 0.15 0.00 5 1 0.32 -0.18 0.00 0.02 0.03 -0.29 -0.02 0.12 0.40 6 1 -0.32 -0.18 0.00 0.02 -0.03 -0.29 0.02 0.12 -0.40 7 7 0.00 0.00 0.00 0.00 0.00 0.36 0.00 -0.05 0.00 8 5 0.00 0.00 0.00 0.00 0.00 -0.48 0.00 -0.03 0.00 4 5 6 E E E Frequencies -- 639.2514 1069.2960 1069.2963 Red. masses -- 1.0452 1.3348 1.3348 Frc consts -- 0.2516 0.8992 0.8992 IR Inten -- 3.5379 40.5410 40.5384 Atom AN X Y Z X Y Z X Y Z 1 1 -0.17 0.00 0.59 0.00 0.13 0.00 0.07 0.00 -0.45 2 1 -0.20 -0.02 -0.29 0.03 0.08 -0.39 0.11 0.03 0.22 3 1 -0.20 0.02 -0.29 -0.03 0.08 0.39 0.11 -0.03 0.22 4 1 -0.11 0.00 0.46 0.00 -0.17 0.00 -0.04 0.00 0.63 5 1 -0.14 0.02 -0.23 0.06 -0.07 -0.54 -0.14 0.06 -0.32 6 1 -0.14 -0.02 -0.23 -0.06 -0.07 0.55 -0.14 -0.06 -0.31 7 7 0.05 0.00 0.00 0.00 -0.11 0.00 -0.11 0.00 0.00 8 5 0.03 0.00 0.00 0.00 0.14 0.00 0.14 0.00 0.00 7 8 9 A E E Frequencies -- 1196.4520 1203.3657 1203.3661 Red. masses -- 1.1453 1.0608 1.0608 Frc consts -- 0.9659 0.9050 0.9050 IR Inten -- 108.9027 3.4653 3.4662 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 -0.02 2 1 0.00 0.00 -0.02 -0.01 0.00 -0.02 -0.01 -0.01 0.01 3 1 0.00 0.00 -0.02 0.01 0.00 0.02 -0.01 0.01 0.01 4 1 -0.17 0.00 0.55 0.00 0.75 0.00 -0.13 0.00 0.28 5 1 0.09 0.15 0.55 -0.38 0.09 -0.24 0.53 -0.38 -0.14 6 1 0.09 -0.15 0.55 0.38 0.09 0.24 0.53 0.38 -0.14 7 7 0.00 0.00 -0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 8 5 0.00 0.00 -0.11 0.00 -0.07 0.00 -0.07 0.00 0.00 10 11 12 A E E Frequencies -- 1329.6390 1676.4439 1676.4440 Red. masses -- 1.1793 1.0555 1.0555 Frc consts -- 1.2284 1.7478 1.7478 IR Inten -- 113.7107 27.5504 27.5503 Atom AN X Y Z X Y Z X Y Z 1 1 -0.21 0.00 0.53 0.00 0.75 0.00 -0.15 0.00 0.29 2 1 0.11 -0.18 0.53 0.39 0.08 0.25 0.52 0.39 -0.14 3 1 0.11 0.18 0.53 -0.39 0.08 -0.25 0.52 -0.39 -0.14 4 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 -0.01 5 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 -0.01 0.01 6 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.01 0.01 7 7 0.00 0.00 -0.11 0.00 -0.06 0.00 -0.06 0.00 0.00 8 5 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 13 14 15 A E E Frequencies -- 2472.0062 2532.1900 2532.1906 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6790 4.2221 4.2221 IR Inten -- 67.2547 231.2542 231.2248 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 2 1 0.00 0.00 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 3 1 0.00 0.00 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 4 1 0.56 0.00 0.15 0.00 0.01 0.00 0.78 0.00 0.22 5 1 -0.28 -0.48 0.15 -0.35 -0.58 0.19 0.18 0.35 -0.11 6 1 -0.28 0.48 0.15 0.35 -0.58 -0.19 0.18 -0.35 -0.11 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 5 0.00 0.00 -0.04 0.00 0.10 0.00 -0.10 0.00 0.00 16 17 18 A E E Frequencies -- 3463.9846 3580.9478 3580.9483 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2606 8.2510 8.2510 IR Inten -- 2.5105 27.9529 27.9530 Atom AN X Y Z X Y Z X Y Z 1 1 0.55 0.00 0.18 0.76 0.00 0.28 0.00 -0.02 0.00 2 1 -0.27 0.47 0.18 0.18 -0.34 -0.14 -0.34 0.57 0.25 3 1 -0.27 -0.47 0.18 0.18 0.34 -0.14 0.34 0.57 -0.25 4 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 7 7 0.00 0.00 -0.04 -0.08 0.00 0.00 0.00 -0.08 0.00 8 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 5 and mass 11.00931 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.55631 103.08788 103.08788 X 0.00000 -0.28708 0.95791 Y 0.00000 0.95791 0.28708 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 3.52715 0.84019 0.84019 Rotational constants (GHZ): 73.49400 17.50682 17.50682 Zero-point vibrational energy 183995.8 (Joules/Mol) 43.97605 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 379.13 910.92 919.74 919.74 1538.48 (Kelvin) 1538.48 1721.43 1731.37 1731.37 1913.05 2412.03 2412.03 3556.66 3643.25 3643.25 4983.90 5152.18 5152.18 Zero-point correction= 0.070080 (Hartree/Particle) Thermal correction to Energy= 0.073924 Thermal correction to Enthalpy= 0.074868 Thermal correction to Gibbs Free Energy= 0.047617 Sum of electronic and zero-point Energies= -83.154610 Sum of electronic and thermal Energies= -83.150767 Sum of electronic and thermal Enthalpies= -83.149823 Sum of electronic and thermal Free Energies= -83.177073 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.388 12.009 57.353 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 18.012 Vibrational 44.610 6.048 3.109 Vibration 1 0.670 1.740 1.638 Q Log10(Q) Ln(Q) Total Bot 0.125198D-21 -21.902401 -50.432142 Total V=0 0.214898D+11 10.332232 23.790844 Vib (Bot) 0.954644D-32 -32.020159 -73.729140 Vib (Bot) 1 0.735826D+00 -0.133225 -0.306761 Vib (V=0) 0.163861D+01 0.214475 0.493846 Vib (V=0) 1 0.138963D+01 0.142899 0.329037 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.192759D+04 3.285014 7.564025 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000363 -0.000002663 -0.000008476 2 1 0.000002282 0.000000959 -0.000008280 3 1 -0.000001919 0.000001588 -0.000008280 4 1 0.000001343 -0.000002424 0.000004593 5 1 -0.000003121 0.000000066 0.000004548 6 1 0.000001779 0.000002392 0.000004548 7 7 0.000000000 0.000000032 0.000031399 8 5 0.000000000 0.000000050 -0.000020052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031399 RMS 0.000008429 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 0.01759 0.01759 0.04251 0.05833 Eigenvalues --- 0.05833 0.08909 0.08909 0.12361 0.14026 Eigenvalues --- 0.14026 0.19834 0.30476 0.50873 0.50873 Eigenvalues --- 0.61230 0.94777 0.94777 Angle between quadratic step and forces= 68.45 degrees. ClnCor: largest displacement from symmetrization is 4.57D-06 for atom 6. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 3.14D-16 for atom 5. TrRot= 0.000000 0.000000 0.000004 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00016 0.00016 0.00016 Y1 1.79651 0.00000 0.00000 0.00003 0.00003 1.79654 Z1 2.07210 -0.00001 0.00000 -0.00007 -0.00007 2.07203 X2 -1.55582 0.00000 0.00000 -0.00011 -0.00011 -1.55593 Y2 -0.89825 0.00000 0.00000 0.00013 0.00013 -0.89813 Z2 2.07210 -0.00001 0.00000 -0.00007 -0.00007 2.07203 X3 1.55582 0.00000 0.00000 -0.00006 -0.00006 1.55576 Y3 -0.89825 0.00000 0.00000 -0.00016 -0.00016 -0.89841 Z3 2.07210 -0.00001 0.00000 -0.00007 -0.00007 2.07203 X4 0.00000 0.00000 0.00000 0.00013 0.00013 0.00013 Y4 -2.21234 0.00000 0.00000 -0.00004 -0.00004 -2.21237 Z4 -2.34605 0.00000 0.00000 0.00007 0.00007 -2.34598 X5 -1.91594 0.00000 0.00000 -0.00010 -0.00010 -1.91604 Y5 1.10617 0.00000 0.00000 -0.00010 -0.00010 1.10607 Z5 -2.34605 0.00000 0.00000 0.00007 0.00007 -2.34598 X6 1.91594 0.00000 0.00000 -0.00004 -0.00004 1.91591 Y6 1.10617 0.00000 0.00000 0.00013 0.00013 1.10630 Z6 -2.34605 0.00000 0.00000 0.00007 0.00007 -2.34598 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z7 1.38162 0.00003 0.00000 0.00006 0.00006 1.38169 X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z8 -1.76990 -0.00002 0.00000 -0.00007 -0.00007 -1.76996 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000165 0.001800 YES RMS Displacement 0.000086 0.001200 YES Predicted change in Energy=-3.203515D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-036|Freq|RB3LYP|6-31G(d,p)|B1H6N1|AM901 7|17-May-2019|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectiv ity||Title Card Required||0,1|H,0.,0.950671,1.096507|H,-0.8233052366,- 0.4753355,1.096507|H,0.8233052366,-0.4753355,1.096507|H,0.,-1.170719,- 1.241478|H,-1.0138723947,0.5853595,-1.241478|H,1.0138723947,0.5853595, -1.241478|N,0.,0.,0.731122|B,0.,0.,-0.936589||Version=EM64W-G09RevD.01 |State=1-A|HF=-83.2246905|RMSD=5.590e-009|RMSF=8.429e-006|ZeroPoint=0. 0700803|Thermal=0.0739236|Dipole=0.,0.,2.1893127|DipoleDeriv=0.2038272 ,-0.0000011,0.0000012,0.0000001,0.1719604,-0.0372435,-0.0000056,-0.060 515,0.1661255,0.1799267,-0.0137977,0.0322515,-0.0137965,0.1958614,0.01 8621,0.0524005,0.0302476,0.1661375,0.1799275,0.013797,-0.0322526,0.013 7982,0.1958606,0.0186189,-0.0523949,0.0302573,0.1661375,-0.1044999,-0. 0000049,-0.0000103,0.0000064,-0.4050895,-0.0880696,-0.0000094,0.013862 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192,-0.00000159,0.00000828,-0.00000134,0.00000242,-0.00000459,0.000003 12,-0.00000007,-0.00000455,-0.00000178,-0.00000239,-0.00000455,0.,-0.0 0000003,-0.00003140,0.,-0.00000005,0.00002005|||@ THE RED LIGHT IS ALWAYS LONGER THAN THE GREEN LIGHT. -- PETER'S THEORY OF RELATIVITY Job cpu time: 0 days 0 hours 0 minutes 32.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri May 17 11:56:33 2019.