Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 188. 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 10-May-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\ac5116\Documents\Labs\Year 2\year_2_norg_comp\Bh3\AC51 16_BH3NH3_OPT_FREQ_B3LYP_631G_D_P.chk Default route: MaxDisk=10GB ------------------------------------------------------------- # opt freq rb3lyp/6-31g(d,p) geom=connectivity pop=(nbo,full) ------------------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,116=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; -------------------------------------- NH3-BH3 Adduct Optimisation 6-31G(d,p) -------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 0. 0.95076 -1.0968 H 0.82338 -0.47538 -1.0968 H -0.82338 -0.47538 -1.0968 H 0. -1.17099 1.24175 H 1.0141 0.58549 1.24175 H -1.0141 0.58549 1.24175 N 0. 0. -0.73127 B 0. 0. 0.9368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.0186 estimate D2E/DX2 ! ! R2 R(2,7) 1.0186 estimate D2E/DX2 ! ! R3 R(3,7) 1.0186 estimate D2E/DX2 ! ! R4 R(4,8) 1.21 estimate D2E/DX2 ! ! R5 R(5,8) 1.21 estimate D2E/DX2 ! ! R6 R(6,8) 1.21 estimate D2E/DX2 ! ! R7 R(7,8) 1.6681 estimate D2E/DX2 ! ! A1 A(1,7,2) 107.8684 estimate D2E/DX2 ! ! A2 A(1,7,3) 107.8684 estimate D2E/DX2 ! ! A3 A(1,7,8) 111.0301 estimate D2E/DX2 ! ! A4 A(2,7,3) 107.8684 estimate D2E/DX2 ! ! A5 A(2,7,8) 111.0301 estimate D2E/DX2 ! ! A6 A(3,7,8) 111.0301 estimate D2E/DX2 ! ! A7 A(4,8,5) 113.8746 estimate D2E/DX2 ! ! A8 A(4,8,6) 113.8746 estimate D2E/DX2 ! ! A9 A(4,8,7) 104.5965 estimate D2E/DX2 ! ! A10 A(5,8,6) 113.8746 estimate D2E/DX2 ! ! A11 A(5,8,7) 104.5965 estimate D2E/DX2 ! ! A12 A(6,8,7) 104.5965 estimate D2E/DX2 ! ! D1 D(1,7,8,4) 180.0 estimate D2E/DX2 ! ! D2 D(1,7,8,5) -60.0 estimate D2E/DX2 ! ! D3 D(1,7,8,6) 60.0 estimate D2E/DX2 ! ! D4 D(2,7,8,4) -60.0 estimate D2E/DX2 ! ! D5 D(2,7,8,5) 60.0 estimate D2E/DX2 ! ! D6 D(2,7,8,6) 180.0 estimate D2E/DX2 ! ! D7 D(3,7,8,4) 60.0 estimate D2E/DX2 ! ! D8 D(3,7,8,5) 180.0 estimate D2E/DX2 ! ! D9 D(3,7,8,6) -60.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 38 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.950758 -1.096802 2 1 0 0.823380 -0.475379 -1.096802 3 1 0 -0.823380 -0.475379 -1.096802 4 1 0 0.000000 -1.170987 1.241745 5 1 0 1.014105 0.585494 1.241745 6 1 0 -1.014105 0.585494 1.241745 7 7 0 0.000000 0.000000 -0.731267 8 5 0 0.000000 0.000000 0.936801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646761 0.000000 3 H 1.646761 1.646761 0.000000 4 H 3.157626 2.575000 2.575000 0.000000 5 H 2.575000 2.575000 3.157626 2.028209 0.000000 6 H 2.575000 3.157626 2.575000 2.028209 2.028209 7 N 1.018605 1.018605 1.018605 2.294338 2.294338 8 B 2.244879 2.244879 2.244879 1.210042 1.210042 6 7 8 6 H 0.000000 7 N 2.294338 0.000000 8 B 1.210042 1.668068 0.000000 Stoichiometry BH6N Framework group C3V[C3(BN),3SGV(H2)] Deg. of freedom 5 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.950758 1.096800 2 1 0 -0.823380 -0.475379 1.096800 3 1 0 0.823380 -0.475379 1.096800 4 1 0 0.000000 -1.170987 -1.241747 5 1 0 -1.014105 0.585494 -1.241747 6 1 0 1.014105 0.585494 -1.241747 7 7 0 0.000000 0.000000 0.731265 8 5 0 0.000000 0.000000 -0.936803 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4683839 17.4992501 17.4992501 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 20 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 40.4349426749 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= 1.10D-02 NBF= 40 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 40 20 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 (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=2591669. 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) = -83.2246901208 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0104 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.41343 -6.67465 -0.94739 -0.54784 -0.54784 Alpha occ. eigenvalues -- -0.50377 -0.34682 -0.26699 -0.26699 Alpha virt. eigenvalues -- 0.02812 0.10580 0.10580 0.18568 0.22064 Alpha virt. eigenvalues -- 0.22064 0.24956 0.45501 0.45501 0.47856 Alpha virt. eigenvalues -- 0.65294 0.65294 0.66862 0.78872 0.80133 Alpha virt. eigenvalues -- 0.80133 0.88737 0.95655 0.95655 0.99942 Alpha virt. eigenvalues -- 1.18498 1.18498 1.44147 1.54901 1.54901 Alpha virt. eigenvalues -- 1.66068 1.76070 1.76070 2.00515 2.08658 Alpha virt. eigenvalues -- 2.18092 2.18092 2.27028 2.27028 2.29435 Alpha virt. eigenvalues -- 2.44309 2.44309 2.44798 2.69151 2.69151 Alpha virt. eigenvalues -- 2.72447 2.90641 2.90641 3.04019 3.16338 Alpha virt. eigenvalues -- 3.21876 3.21876 3.40167 3.40167 3.63707 Alpha virt. eigenvalues -- 4.11334 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (A1)--O (E)--O (E)--O Eigenvalues -- -14.41343 -6.67465 -0.94739 -0.54784 -0.54784 1 1 H 1S 0.00022 0.00012 0.13830 0.00000 0.27403 2 2S -0.00040 0.00134 0.01201 0.00000 0.15459 3 3PX 0.00000 0.00000 0.00000 0.01217 0.00000 4 3PY 0.00008 -0.00013 -0.01846 0.00000 -0.00935 5 3PZ 0.00003 -0.00023 -0.00528 0.00000 -0.00654 6 2 H 1S 0.00022 0.00012 0.13830 -0.23732 -0.13701 7 2S -0.00040 0.00134 0.01201 -0.13388 -0.07729 8 3PX -0.00007 0.00011 0.01599 -0.00397 -0.00932 9 3PY -0.00004 0.00007 0.00923 -0.00932 0.00679 10 3PZ 0.00003 -0.00023 -0.00528 0.00567 0.00327 11 3 H 1S 0.00022 0.00012 0.13830 0.23732 -0.13701 12 2S -0.00040 0.00134 0.01201 0.13388 -0.07729 13 3PX 0.00007 -0.00011 -0.01599 -0.00397 0.00932 14 3PY -0.00004 0.00007 0.00923 0.00932 0.00679 15 3PZ 0.00003 -0.00023 -0.00528 -0.00567 0.00327 16 4 H 1S 0.00004 -0.00063 0.00783 0.00000 -0.02018 17 2S 0.00008 0.00507 0.00792 0.00000 -0.01935 18 3PX 0.00000 0.00000 0.00000 0.00091 0.00000 19 3PY 0.00001 0.00030 0.00134 0.00000 -0.00045 20 3PZ -0.00002 0.00009 0.00083 0.00000 -0.00059 21 5 H 1S 0.00004 -0.00063 0.00783 -0.01748 0.01009 22 2S 0.00008 0.00507 0.00792 -0.01675 0.00967 23 3PX 0.00001 0.00026 0.00116 -0.00011 0.00059 24 3PY -0.00001 -0.00015 -0.00067 0.00059 0.00057 25 3PZ -0.00002 0.00009 0.00083 -0.00051 0.00030 26 6 H 1S 0.00004 -0.00063 0.00783 0.01748 0.01009 27 2S 0.00008 0.00507 0.00792 0.01675 0.00967 28 3PX -0.00001 -0.00026 -0.00116 -0.00011 -0.00059 29 3PY -0.00001 -0.00015 -0.00067 -0.00059 0.00057 30 3PZ -0.00002 0.00009 0.00083 0.00051 0.00030 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 0.49483 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.49483 35 2PZ 0.00085 0.00036 0.06394 0.00000 0.00000 36 3S 0.00450 0.00152 0.43480 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00000 0.25310 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00000 0.25310 39 3PZ -0.00033 -0.00170 0.02086 0.00000 0.00000 40 4XX -0.00828 -0.00020 -0.00880 0.00000 -0.01243 41 4YY -0.00828 -0.00020 -0.00880 0.00000 0.01243 42 4ZZ -0.00847 -0.00058 -0.00782 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 -0.01435 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.01945 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.01945 46 8 B 1S -0.00001 0.99298 -0.02703 0.00000 0.00000 47 2S -0.00017 0.05630 0.03784 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.04741 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.04741 50 2PZ 0.00021 0.00146 0.04152 0.00000 0.00000 51 3S -0.00073 -0.02600 -0.01980 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 0.00000 0.00079 56 4YY 0.00000 -0.00921 -0.00343 0.00000 -0.00079 57 4ZZ 0.00046 -0.00924 0.01344 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00091 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00730 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00730 6 7 8 9 10 (A1)--O (A1)--O (E)--O (E)--O (A1)--V Eigenvalues -- -0.50377 -0.34682 -0.26699 -0.26699 0.02812 1 1 H 1S 0.06601 0.04112 0.00000 -0.06625 -0.06482 2 2S 0.03295 0.06123 0.00000 -0.06972 -0.84307 3 3PX 0.00000 0.00000 -0.00172 0.00000 0.00000 4 3PY -0.00612 -0.00294 0.00000 0.00110 -0.01190 5 3PZ 0.00819 0.00995 0.00000 -0.00226 -0.00242 6 2 H 1S 0.06601 0.04112 0.05738 0.03313 -0.06482 7 2S 0.03295 0.06123 0.06038 0.03486 -0.84307 8 3PX 0.00530 0.00254 0.00039 0.00122 0.01031 9 3PY 0.00306 0.00147 0.00122 -0.00102 0.00595 10 3PZ 0.00819 0.00995 0.00196 0.00113 -0.00242 11 3 H 1S 0.06601 0.04112 -0.05738 0.03313 -0.06482 12 2S 0.03295 0.06123 -0.06038 0.03486 -0.84307 13 3PX -0.00530 -0.00254 0.00039 -0.00122 -0.01031 14 3PY 0.00306 0.00147 -0.00122 -0.00102 0.00595 15 3PZ 0.00819 0.00995 -0.00196 0.00113 -0.00242 16 4 H 1S -0.10019 0.13724 0.00000 -0.27187 0.01760 17 2S -0.07595 0.14668 0.00000 -0.31811 -0.10497 18 3PX 0.00000 0.00000 0.00542 0.00000 0.00000 19 3PY -0.00732 0.00599 0.00000 -0.00558 0.00167 20 3PZ -0.00295 -0.00065 0.00000 -0.00495 -0.00460 21 5 H 1S -0.10019 0.13724 -0.23544 0.13593 0.01760 22 2S -0.07595 0.14668 -0.27549 0.15906 -0.10497 23 3PX -0.00634 0.00519 -0.00283 0.00477 0.00144 24 3PY 0.00366 -0.00299 0.00477 0.00267 -0.00083 25 3PZ -0.00295 -0.00065 -0.00429 0.00248 -0.00460 26 6 H 1S -0.10019 0.13724 0.23544 0.13593 0.01760 27 2S -0.07595 0.14668 0.27549 0.15906 -0.10497 28 3PX 0.00634 -0.00519 -0.00283 -0.00477 -0.00144 29 3PY 0.00366 -0.00299 -0.00477 0.00267 -0.00083 30 3PZ -0.00295 -0.00065 0.00429 0.00248 -0.00460 31 7 N 1S 0.01264 0.05033 0.00000 0.00000 -0.13142 32 2S -0.02581 -0.12067 0.00000 0.00000 0.19938 33 2PX 0.00000 0.00000 -0.07188 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 -0.07188 0.00000 35 2PZ 0.39115 0.38006 0.00000 0.00000 0.16052 36 3S -0.05280 -0.22895 0.00000 0.00000 1.77328 37 3PX 0.00000 0.00000 -0.02332 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 -0.02332 0.00000 39 3PZ 0.24652 0.25603 0.00000 0.00000 0.30134 40 4XX 0.00144 -0.00033 0.00000 0.00554 -0.04114 41 4YY 0.00144 -0.00033 0.00000 -0.00554 -0.04114 42 4ZZ -0.00291 0.01054 0.00000 0.00000 -0.02853 43 4XY 0.00000 0.00000 0.00640 0.00000 0.00000 44 4XZ 0.00000 0.00000 -0.01586 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.01586 0.00000 46 8 B 1S 0.16043 -0.09551 0.00000 0.00000 -0.01378 47 2S -0.24181 0.16417 0.00000 0.00000 0.01916 48 2PX 0.00000 0.00000 0.37435 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.37435 0.00000 50 2PZ -0.07408 -0.23494 0.00000 0.00000 -0.11811 51 3S -0.15364 0.13997 0.00000 0.00000 0.21158 52 3PX 0.00000 0.00000 0.15727 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.15727 0.00000 54 3PZ -0.01271 -0.04996 0.00000 0.00000 -0.22366 55 4XX 0.00312 0.01772 0.00000 0.02099 -0.00123 56 4YY 0.00312 0.01772 0.00000 -0.02099 -0.00123 57 4ZZ -0.01028 -0.03164 0.00000 0.00000 -0.00569 58 4XY 0.00000 0.00000 0.02424 0.00000 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 (E)--V (E)--V (A1)--V (E)--V (E)--V Eigenvalues -- 0.10580 0.10580 0.18568 0.22064 0.22064 1 1 H 1S 0.00000 0.13876 -0.04232 -0.05440 0.00000 2 2S 0.00000 1.57184 -0.43320 -0.10329 0.00000 3 3PX 0.00817 0.00000 0.00000 0.00000 -0.00143 4 3PY 0.00000 0.00463 -0.00205 -0.00099 0.00000 5 3PZ 0.00000 0.00572 0.00399 -0.01848 0.00000 6 2 H 1S 0.12017 -0.06938 -0.04232 0.02720 0.04711 7 2S 1.36125 -0.78592 -0.43320 0.05164 0.08945 8 3PX -0.00143 0.00554 0.00178 0.00019 -0.00110 9 3PY -0.00554 -0.00497 0.00103 -0.00132 0.00019 10 3PZ 0.00495 -0.00286 0.00399 0.00924 0.01600 11 3 H 1S -0.12017 -0.06938 -0.04232 0.02720 -0.04711 12 2S -1.36125 -0.78592 -0.43320 0.05164 -0.08945 13 3PX -0.00143 -0.00554 -0.00178 -0.00019 -0.00110 14 3PY 0.00554 -0.00497 0.00103 -0.00132 -0.00019 15 3PZ -0.00495 -0.00286 0.00399 0.00924 -0.01600 16 4 H 1S 0.00000 -0.00730 0.04528 0.10418 0.00000 17 2S 0.00000 0.02724 0.31444 1.89443 0.00000 18 3PX -0.00215 0.00000 0.00000 0.00000 0.01725 19 3PY 0.00000 0.00041 -0.00391 -0.00004 0.00000 20 3PZ 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0.00001 0.00002 55 4XX 0.00350 0.00488 0.00006 -0.00001 0.00001 56 4YY -0.00027 -0.00079 -0.00001 -0.00001 -0.00001 57 4ZZ -0.00074 -0.00269 -0.00002 -0.00001 -0.00001 58 4XY 0.00298 0.00116 0.00003 0.00000 0.00002 59 4XZ 0.00035 0.00014 0.00000 0.00001 -0.00001 60 4YZ 0.00012 0.00005 0.00001 0.00000 0.00000 26 27 28 29 30 26 6 H 1S 0.20651 27 2S 0.15098 0.25788 28 3PX 0.00000 0.00000 0.00020 29 3PY 0.00000 0.00000 0.00000 0.00011 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 -0.00142 0.00000 0.00000 0.00000 33 2PX -0.00002 -0.00058 0.00000 0.00000 0.00000 34 2PY -0.00001 -0.00019 0.00000 0.00000 0.00000 35 2PZ -0.00007 -0.00260 0.00000 0.00000 0.00000 36 3S -0.00159 -0.00921 -0.00001 0.00000 0.00004 37 3PX -0.00010 -0.00059 0.00000 0.00000 0.00000 38 3PY -0.00003 -0.00020 0.00000 0.00000 0.00000 39 3PZ -0.00194 -0.00993 0.00002 0.00001 0.00011 40 4XX 0.00000 0.00006 0.00000 0.00000 0.00000 41 4YY 0.00000 -0.00011 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 0.00003 0.00027 0.00000 0.00000 0.00000 45 4YZ 0.00001 0.00009 0.00000 0.00000 0.00000 46 8 B 1S -0.00164 -0.00449 -0.00007 -0.00002 -0.00001 47 2S 0.02551 0.04451 0.00098 0.00033 0.00008 48 2PX 0.05855 0.06298 0.00037 0.00066 0.00031 49 2PY 0.01952 0.02099 0.00066 0.00007 0.00010 50 2PZ 0.00485 0.00519 0.00013 0.00004 0.00009 51 3S 0.02295 0.04356 0.00036 0.00012 0.00002 52 3PX 0.02847 0.04516 -0.00002 0.00012 0.00005 53 3PY 0.00949 0.01505 0.00012 0.00010 0.00002 54 3PZ 0.00131 0.00202 0.00002 0.00001 0.00002 55 4XX 0.00350 0.00488 0.00006 -0.00001 0.00001 56 4YY -0.00027 -0.00079 -0.00001 -0.00001 -0.00001 57 4ZZ -0.00074 -0.00269 -0.00002 -0.00001 -0.00001 58 4XY 0.00298 0.00116 0.00003 0.00000 0.00002 59 4XZ 0.00035 0.00014 0.00000 0.00001 -0.00001 60 4YZ 0.00012 0.00005 0.00001 0.00000 0.00000 31 32 33 34 35 31 7 N 1S 2.05991 32 2S -0.02647 0.39926 33 2PX 0.00000 0.00000 0.50005 34 2PY 0.00000 0.00000 0.00000 0.50005 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.60306 36 3S -0.03326 0.33385 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.13182 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.13182 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.20259 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 -0.00615 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 0.00729 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 -0.00094 0.01636 0.00000 0.00000 0.04450 51 3S 0.00059 -0.00895 0.00000 0.00000 0.00206 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 0.00657 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 0.00360 0.00000 0.00000 0.00744 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 0.48857 37 3PX 0.00000 0.12921 38 3PY 0.00000 0.00000 0.12921 39 3PZ 0.00000 0.00000 0.00000 0.25352 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 0.01608 -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 0.04502 0.00000 0.00000 0.05583 -0.00009 51 3S -0.02821 0.00000 0.00000 0.00226 -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 0.00979 0.00000 0.00000 0.00779 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 0.00847 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 -0.00009 -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 2.04321 47 2S 0.00018 0.18005 48 2PX 0.00000 0.00000 0.28477 49 2PY 0.00000 0.00000 0.00000 0.28477 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.12482 51 3S -0.02516 0.09820 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.07333 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.07333 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 0.08853 52 3PX 0.00000 0.04947 53 3PY 0.00000 0.00000 0.04947 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 0.50803 2 2S 0.16572 3 3PX 0.00416 4 3PY 0.01324 5 3PZ 0.00657 6 2 H 1S 0.50803 7 2S 0.16572 8 3PX 0.01097 9 3PY 0.00643 10 3PZ 0.00657 11 3 H 1S 0.50803 12 2S 0.16572 13 3PX 0.01097 14 3PY 0.00643 15 3PZ 0.00657 16 4 H 1S 0.52246 17 2S 0.58890 18 3PX 0.00107 19 3PY 0.00363 20 3PZ 0.00090 21 5 H 1S 0.52246 22 2S 0.58890 23 3PX 0.00299 24 3PY 0.00171 25 3PZ 0.00090 26 6 H 1S 0.52246 27 2S 0.58890 28 3PX 0.00299 29 3PY 0.00171 30 3PZ 0.00090 31 7 N 1S 1.99170 32 2S 0.78804 33 2PX 0.80878 34 2PY 0.80878 35 2PZ 0.92303 36 3S 0.84750 37 3PX 0.43257 38 3PY 0.43257 39 3PZ 0.57288 40 4XX -0.01099 41 4YY -0.01099 42 4ZZ -0.01309 43 4XY 0.00459 44 4XZ 0.00812 45 4YZ 0.00812 46 8 B 1S 1.99158 47 2S 0.51485 48 2PX 0.60232 49 2PY 0.60232 50 2PZ 0.31529 51 3S 0.33512 52 3PX 0.25531 53 3PY 0.25531 54 3PZ 0.04272 55 4XX 0.01262 56 4YY 0.01262 57 4ZZ 0.00904 58 4XY 0.00958 59 4XZ 0.00280 60 4YZ 0.00280 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418971 -0.021358 -0.021358 0.003400 -0.001439 -0.001439 2 H -0.021358 0.418971 -0.021358 -0.001439 -0.001439 0.003400 3 H -0.021358 -0.021358 0.418971 -0.001439 0.003400 -0.001439 4 H 0.003400 -0.001439 -0.001439 0.766731 -0.020038 -0.020038 5 H -0.001439 -0.001439 0.003400 -0.020038 0.766731 -0.020038 6 H -0.001439 0.003400 -0.001439 -0.020038 -0.020038 0.766731 7 N 0.338483 0.338483 0.338483 -0.027545 -0.027545 -0.027545 8 B -0.017535 -0.017535 -0.017535 0.417340 0.417340 0.417340 7 8 1 H 0.338483 -0.017535 2 H 0.338483 -0.017535 3 H 0.338483 -0.017535 4 H -0.027545 0.417340 5 H -0.027545 0.417340 6 H -0.027545 0.417340 7 N 6.475938 0.182850 8 B 0.182850 3.582046 Mulliken charges: 1 1 H 0.302274 2 H 0.302274 3 H 0.302274 4 H -0.116970 5 H -0.116970 6 H -0.116970 7 N -0.591601 8 B 0.035690 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315220 8 B -0.315220 Electronic spatial extent (au): = 117.9535 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5652 Tot= 5.5652 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5751 YY= -15.5751 ZZ= -16.1082 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1777 YY= 0.1777 ZZ= -0.3554 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.5919 ZZZ= 18.3937 XYY= 0.0000 XXY= -1.5919 XXZ= 8.1088 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1088 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2964 YYYY= -34.2964 ZZZZ= -106.7229 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.7843 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4321 XXZZ= -23.5234 YYZZ= -23.5234 XXYZ= -0.7843 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.043494267494D+01 E-N=-2.729564524757D+02 KE= 8.236638116988D+01 Symmetry A' KE= 7.822409787865D+01 Symmetry A" KE= 4.142283291231D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.413431 21.956809 2 (A1)--O -6.674654 10.799454 3 (A1)--O -0.947389 1.854137 4 (E)--O -0.547839 1.347937 5 (E)--O -0.547839 1.347937 6 (A1)--O -0.503768 1.216542 7 (A1)--O -0.346818 1.213965 8 (E)--O -0.266990 0.723205 9 (E)--O -0.266990 0.723205 10 (A1)--V 0.028115 1.063502 11 (E)--V 0.105801 1.056159 12 (E)--V 0.105801 1.056159 13 (A1)--V 0.185678 1.078841 14 (E)--V 0.220636 0.666556 15 (E)--V 0.220636 0.666556 16 (A1)--V 0.249556 1.207404 17 (E)--V 0.455005 1.389701 18 (E)--V 0.455005 1.389701 19 (A1)--V 0.478557 1.641495 20 (E)--V 0.652937 1.724201 21 (E)--V 0.652937 1.724201 22 (A1)--V 0.668623 2.060998 23 (A1)--V 0.788718 2.228215 24 (E)--V 0.801331 2.818010 25 (E)--V 0.801331 2.818010 26 (A1)--V 0.887374 2.302756 27 (E)--V 0.956546 2.076315 28 (E)--V 0.956546 2.076315 29 (A1)--V 0.999417 2.325129 30 (E)--V 1.184980 2.115830 31 (E)--V 1.184980 2.115830 32 (A1)--V 1.441472 2.589149 33 (E)--V 1.549009 2.505683 34 (E)--V 1.549009 2.505683 35 (A1)--V 1.660681 2.851513 36 (E)--V 1.760697 2.729958 37 (E)--V 1.760697 2.729958 38 (A2)--V 2.005154 2.906545 39 (A2)--V 2.086577 2.772311 40 (E)--V 2.180920 3.442025 41 (E)--V 2.180920 3.442025 42 (E)--V 2.270284 3.109383 43 (E)--V 2.270284 3.109383 44 (A1)--V 2.294349 3.614706 45 (E)--V 2.443094 3.301690 46 (E)--V 2.443094 3.301690 47 (A1)--V 2.447981 3.174347 48 (E)--V 2.691514 3.490042 49 (E)--V 2.691514 3.490042 50 (A1)--V 2.724475 3.721903 51 (E)--V 2.906414 3.974054 52 (E)--V 2.906414 3.974054 53 (A1)--V 3.040188 4.391614 54 (A1)--V 3.163380 5.630168 55 (E)--V 3.218764 4.592786 56 (E)--V 3.218764 4.592786 57 (E)--V 3.401672 5.212718 58 (E)--V 3.401672 5.212718 59 (A1)--V 3.637073 7.738851 60 (A1)--V 4.113344 9.217331 Total kinetic energy from orbitals= 8.236638116988D+01 ******************************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: NH3-BH3 Adduct Optimisation 6-31G(d,p) 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) 0.56150 0.09976 2 H 1 S Ryd( 2S) 0.00110 0.55198 3 H 1 px Ryd( 2p) 0.00022 2.29792 4 H 1 py Ryd( 2p) 0.00056 2.91464 5 H 1 pz Ryd( 2p) 0.00031 2.37499 6 H 2 S Val( 1S) 0.56150 0.09976 7 H 2 S Ryd( 2S) 0.00110 0.55198 8 H 2 px Ryd( 2p) 0.00048 2.76046 9 H 2 py Ryd( 2p) 0.00031 2.45210 10 H 2 pz Ryd( 2p) 0.00031 2.37499 11 H 3 S Val( 1S) 0.56150 0.09976 12 H 3 S Ryd( 2S) 0.00110 0.55198 13 H 3 px Ryd( 2p) 0.00048 2.76046 14 H 3 py Ryd( 2p) 0.00031 2.45210 15 H 3 pz Ryd( 2p) 0.00031 2.37499 16 H 4 S Val( 1S) 1.05827 0.04387 17 H 4 S Ryd( 2S) 0.00014 0.80212 18 H 4 px Ryd( 2p) 0.00001 2.33161 19 H 4 py Ryd( 2p) 0.00029 2.90375 20 H 4 pz Ryd( 2p) 0.00008 2.33620 21 H 5 S Val( 1S) 1.05827 0.04387 22 H 5 S Ryd( 2S) 0.00014 0.80212 23 H 5 px Ryd( 2p) 0.00022 2.76071 24 H 5 py Ryd( 2p) 0.00008 2.47464 25 H 5 pz Ryd( 2p) 0.00008 2.33620 26 H 6 S Val( 1S) 1.05827 0.04387 27 H 6 S Ryd( 2S) 0.00014 0.80212 28 H 6 px Ryd( 2p) 0.00022 2.76071 29 H 6 py Ryd( 2p) 0.00008 2.47464 30 H 6 pz Ryd( 2p) 0.00008 2.33620 31 N 7 S Cor( 1S) 1.99973 -14.26088 32 N 7 S Val( 2S) 1.43848 -0.67187 33 N 7 S Ryd( 3S) 0.00104 1.39021 34 N 7 S Ryd( 4S) 0.00000 3.83674 35 N 7 px Val( 2p) 1.44429 -0.27996 36 N 7 px Ryd( 3p) 0.00046 0.76247 37 N 7 py Val( 2p) 1.44429 -0.27996 38 N 7 py Ryd( 3p) 0.00046 0.76247 39 N 7 pz Val( 2p) 1.62710 -0.30118 40 N 7 pz Ryd( 3p) 0.00337 0.79996 41 N 7 dxy Ryd( 3d) 0.00029 2.38732 42 N 7 dxz Ryd( 3d) 0.00111 2.16251 43 N 7 dyz Ryd( 3d) 0.00111 2.16251 44 N 7 dx2y2 Ryd( 3d) 0.00029 2.38732 45 N 7 dz2 Ryd( 3d) 0.00004 2.30071 46 B 8 S Cor( 1S) 1.99948 -6.58903 47 B 8 S Val( 2S) 0.85099 0.04279 48 B 8 S Ryd( 3S) 0.00019 0.80501 49 B 8 S Ryd( 4S) 0.00001 3.57320 50 B 8 px Val( 2p) 0.95392 0.11550 51 B 8 px Ryd( 3p) 0.00097 0.44953 52 B 8 py Val( 2p) 0.95392 0.11550 53 B 8 py Ryd( 3p) 0.00097 0.44953 54 B 8 pz Val( 2p) 0.40526 0.09575 55 B 8 pz Ryd( 3p) 0.00133 0.48330 56 B 8 dxy Ryd( 3d) 0.00093 1.98434 57 B 8 dxz Ryd( 3d) 0.00008 1.70339 58 B 8 dyz Ryd( 3d) 0.00008 1.70339 59 B 8 dx2y2 Ryd( 3d) 0.00093 1.98434 60 B 8 dz2 Ryd( 3d) 0.00143 1.93878 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 0.43631 0.00000 0.56150 0.00219 0.56369 H 2 0.43631 0.00000 0.56150 0.00219 0.56369 H 3 0.43631 0.00000 0.56150 0.00219 0.56369 H 4 -0.05879 0.00000 1.05827 0.00052 1.05879 H 5 -0.05879 0.00000 1.05827 0.00052 1.05879 H 6 -0.05879 0.00000 1.05827 0.00052 1.05879 N 7 -0.96209 1.99973 5.95417 0.00819 7.96209 B 8 -0.17048 1.99948 3.16408 0.00692 5.17048 ======================================================================= * 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 17.95499 0.04501 2 7 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99920 ( 99.980% of 4) Valence Lewis 13.95578 ( 99.684% of 14) ================== ============================ Total Lewis 17.95499 ( 99.750% of 18) ----------------------------------------------------- Valence non-Lewis 0.03580 ( 0.199% of 18) Rydberg non-Lewis 0.00921 ( 0.051% of 18) ================== ============================ Total non-Lewis 0.04501 ( 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 0.0000 -0.0312 -0.0049 ( 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 0.0000 0.0000 0.8160 0.0146 0.3435 0.0045 0.0000 0.0000 0.0199 -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 -0.0270 -0.0156 0.0049 ( 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 0.7067 0.0126 0.4080 0.0073 -0.3435 -0.0045 -0.0098 0.0172 0.0099 -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 -0.0270 0.0156 -0.0049 ( 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 0.7067 0.0126 -0.4080 -0.0073 0.3435 0.0045 -0.0098 0.0172 -0.0099 0.0057 -0.0021 4. (1.99085) BD ( 1) H 4 - B 8 ( 53.13%) 0.7289* H 4 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0000 0.0162 0.0080 ( 46.87%) 0.6846* B 8 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 0.0000 0.0000 -0.8161 0.0070 -0.2260 -0.0155 0.0000 0.0000 0.0040 -0.0253 -0.0157 5. (1.99085) BD ( 1) H 5 - B 8 ( 53.13%) 0.7289* H 5 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0140 -0.0081 0.0080 ( 46.87%) 0.6846* B 8 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 -0.7067 0.0060 0.4080 -0.0035 -0.2260 -0.0155 -0.0219 0.0035 -0.0020 0.0127 -0.0157 6. (1.99085) BD ( 1) H 6 - B 8 ( 53.13%) 0.7289* H 6 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0140 -0.0081 0.0080 ( 46.87%) 0.6846* B 8 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 0.7067 -0.0060 0.4080 -0.0035 -0.2260 -0.0155 0.0219 -0.0035 -0.0020 0.0127 -0.0157 7. (1.99381) BD ( 1) N 7 - B 8 ( 81.89%) 0.9049* N 7 s( 35.34%)p 1.83( 64.66%)d 0.00( 0.00%) -0.0001 -0.5943 -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 ( 18.11%) 0.4256* B 8 s( 15.49%)p 5.44( 84.25%)d 0.02( 0.26%) -0.0001 -0.3930 0.0205 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.9175 -0.0261 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%) 0.0017 0.9549 0.0000 -0.0415 0.2941 11. (0.00022) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 12. (0.00021) RY*( 3) H 1 s( 8.82%)p10.33( 91.18%) 0.0002 0.2970 0.0000 0.1385 -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%) 0.0017 0.9549 0.0359 0.0207 0.2941 15. (0.00022) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 0.8660 0.0000 16. (0.00021) RY*( 3) H 2 s( 8.82%)p10.33( 91.18%) 0.0002 0.2970 -0.1199 -0.0692 -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%) 0.0017 0.9549 -0.0359 0.0207 0.2941 19. (0.00022) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5000 0.8660 0.0000 20. (0.00021) RY*( 3) H 3 s( 8.82%)p10.33( 91.18%) 0.0002 0.2970 0.1199 -0.0692 -0.9448 21. (0.00001) RY*( 4) H 3 s( 0.10%)p99.99( 99.90%) 22. (0.00014) RY*( 1) H 4 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 0.0000 -0.0343 0.1384 23. (0.00001) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 24. (0.00001) RY*( 3) H 4 s( 0.14%)p99.99( 99.86%) 25. (0.00001) RY*( 4) H 4 s( 1.92%)p50.96( 98.08%) 26. (0.00014) RY*( 1) H 5 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 -0.0297 0.0172 0.1384 27. (0.00001) RY*( 2) H 5 s( 0.11%)p99.99( 99.89%) 28. (0.00001) RY*( 3) H 5 s( 0.04%)p99.99( 99.96%) 29. (0.00001) RY*( 4) H 5 s( 1.92%)p50.96( 98.08%) 30. (0.00014) RY*( 1) H 6 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 0.0297 0.0172 0.1384 31. (0.00001) RY*( 2) H 6 s( 0.11%)p99.99( 99.89%) 32. (0.00001) RY*( 3) H 6 s( 0.04%)p99.99( 99.96%) 33. (0.00001) RY*( 4) H 6 s( 1.92%)p50.96( 98.08%) 34. (0.00048) RY*( 1) N 7 s( 59.91%)p 0.63( 37.74%)d 0.04( 2.36%) 0.0000 -0.0191 0.7731 -0.0316 0.0000 0.0000 0.0000 0.0000 0.0350 0.6133 0.0000 0.0000 0.0000 0.0000 -0.1535 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 -0.0258 -0.0560 0.0000 0.0000 0.0000 0.0000 -0.2205 0.9734 0.0000 0.0000 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 -0.0258 -0.0560 0.0000 0.0000 0.0000 0.0000 0.9734 -0.2205 0.0000 37. (0.00003) RY*( 4) N 7 s( 38.63%)p 1.59( 61.31%)d 0.00( 0.06%) 38. (0.00000) RY*( 5) N 7 s( 99.68%)p 0.00( 0.32%)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( 99.68%)d 0.00( 0.32%) 42. (0.00000) RY*( 9) N 7 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 43. (0.00000) RY*(10) N 7 s( 1.85%)p 0.31( 0.57%)d52.73( 97.58%) 44. (0.00100) RY*( 1) B 8 s( 0.00%)p 1.00( 92.45%)d 0.08( 7.55%) 0.0000 0.0000 0.0000 0.0000 0.0133 0.9614 0.0000 0.0000 0.0000 0.0000 -0.1269 0.2436 0.0000 0.0000 0.0000 45. (0.00100) RY*( 2) B 8 s( 0.00%)p 1.00( 92.45%)d 0.08( 7.55%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0133 0.9614 0.0000 0.0000 0.0000 0.0000 0.2436 -0.1269 0.0000 46. (0.00067) RY*( 3) B 8 s( 1.84%)p50.81( 93.54%)d 2.51( 4.62%) 0.0000 0.0148 -0.0567 0.1224 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( 98.41%)p 0.02( 1.59%)d 0.00( 0.00%) 49. (0.00000) RY*( 6) B 8 s( 0.00%)p 1.00( 1.81%)d54.31( 98.19%) 50. (0.00000) RY*( 7) B 8 s( 0.00%)p 1.00( 5.84%)d16.13( 94.16%) 51. (0.00000) RY*( 8) B 8 s( 0.00%)p 1.00( 6.04%)d15.57( 93.96%) 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. (0.00812) BD*( 1) H 1 - N 7 ( 72.14%) 0.8494* H 1 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0000 -0.0312 -0.0049 ( 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 0.0000 0.0000 0.8160 0.0146 0.3435 0.0045 0.0000 0.0000 0.0199 -0.0114 -0.0021 55. (0.00812) BD*( 1) H 2 - N 7 ( 72.14%) 0.8494* H 2 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0270 -0.0156 0.0049 ( 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 0.7067 0.0126 0.4080 0.0073 -0.3435 -0.0045 -0.0098 0.0172 0.0099 -0.0057 0.0021 56. (0.00812) BD*( 1) H 3 - N 7 ( 72.14%) 0.8494* H 3 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0270 0.0156 -0.0049 ( 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 0.7067 0.0126 -0.4080 -0.0073 0.3435 0.0045 -0.0098 0.0172 -0.0099 0.0057 -0.0021 57. (0.00206) BD*( 1) H 4 - B 8 ( 46.87%) 0.6846* H 4 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0000 -0.0162 -0.0080 ( 53.13%) -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 0.0000 0.0000 0.8161 -0.0070 0.2260 0.0155 0.0000 0.0000 -0.0040 0.0253 0.0157 58. (0.00206) BD*( 1) H 5 - B 8 ( 46.87%) 0.6846* H 5 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 -0.0140 0.0081 -0.0080 ( 53.13%) -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 0.7067 -0.0060 -0.4080 0.0035 0.2260 0.0155 0.0219 -0.0035 0.0020 -0.0127 0.0157 59. (0.00206) BD*( 1) H 6 - B 8 ( 46.87%) 0.6846* H 6 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0140 0.0081 -0.0080 ( 53.13%) -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 -0.7067 0.0060 -0.4080 0.0035 0.2260 0.0155 -0.0219 0.0035 0.0020 -0.0127 0.0157 60. (0.00526) BD*( 1) N 7 - B 8 ( 18.11%) 0.4256* N 7 s( 35.34%)p 1.83( 64.66%)d 0.00( 0.00%) 0.0001 0.5943 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 ( 81.89%) -0.9049* B 8 s( 15.49%)p 5.44( 84.25%)d 0.02( 0.26%) 0.0001 0.3930 -0.0205 0.0003 0.0000 0.0000 0.0000 0.0000 0.9175 0.0261 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 7 111.0 270.0 -- -- -- 67.3 90.0 1.7 2. BD ( 1) H 2 - N 7 111.0 30.0 -- -- -- 67.3 210.0 1.7 3. BD ( 1) H 3 - N 7 111.0 150.0 -- -- -- 67.3 330.0 1.7 4. BD ( 1) H 4 - B 8 75.4 90.0 -- -- -- 106.6 270.0 2.0 5. BD ( 1) H 5 - B 8 75.4 330.0 -- -- -- 106.6 150.0 2.0 6. BD ( 1) H 6 - B 8 75.4 210.0 -- -- -- 106.6 30.0 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 / 45. RY*( 2) 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 0.51 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 -0.67477 60(g),45(v) 2. BD ( 1) H 2 - N 7 1.99648 -0.67477 60(g) 3. BD ( 1) H 3 - N 7 1.99648 -0.67477 60(g) 4. BD ( 1) H 4 - B 8 1.99085 -0.33981 54(v),60(g) 5. BD ( 1) H 5 - B 8 1.99085 -0.33981 56(v),60(g) 6. BD ( 1) H 6 - B 8 1.99085 -0.33981 55(v),60(g) 7. BD ( 1) N 7 - B 8 1.99381 -0.59796 54(g),55(g),56(g),10(v) 14(v),18(v) 8. CR ( 1) N 7 1.99973 -14.26075 46(v),60(g) 9. CR ( 1) B 8 1.99947 -6.58909 60(g) 10. RY*( 1) H 1 0.00119 0.71997 11. RY*( 2) H 1 0.00022 2.29792 12. RY*( 3) H 1 0.00021 2.15139 13. RY*( 4) H 1 0.00001 2.96011 14. RY*( 1) H 2 0.00119 0.71997 15. RY*( 2) H 2 0.00022 2.29792 16. RY*( 3) H 2 0.00021 2.15139 17. RY*( 4) H 2 0.00001 2.96011 18. RY*( 1) H 3 0.00119 0.71997 19. RY*( 2) H 3 0.00022 2.29792 20. RY*( 3) H 3 0.00021 2.15139 21. RY*( 4) H 3 0.00001 2.96011 22. RY*( 1) H 4 0.00014 0.83238 23. RY*( 2) H 4 0.00001 2.33161 24. RY*( 3) H 4 0.00001 2.90612 25. RY*( 4) H 4 0.00001 2.30137 26. RY*( 1) H 5 0.00014 0.83238 27. RY*( 2) H 5 0.00001 2.76259 28. RY*( 3) H 5 0.00001 2.47513 29. RY*( 4) H 5 0.00001 2.30137 30. RY*( 1) H 6 0.00014 0.83238 31. RY*( 2) H 6 0.00001 2.76259 32. RY*( 3) H 6 0.00001 2.47513 33. RY*( 4) H 6 0.00001 2.30137 34. RY*( 1) N 7 0.00048 1.25772 35. RY*( 2) N 7 0.00032 2.28893 36. RY*( 3) N 7 0.00032 2.28893 37. RY*( 4) N 7 0.00003 0.95482 38. RY*( 5) N 7 0.00000 3.82321 39. RY*( 6) N 7 0.00000 2.25286 40. RY*( 7) N 7 0.00000 0.76437 41. RY*( 8) N 7 0.00000 0.76597 42. RY*( 9) N 7 0.00000 2.25126 43. RY*( 10) N 7 0.00000 2.29889 44. RY*( 1) B 8 0.00100 0.54823 45. RY*( 2) B 8 0.00100 0.54823 46. RY*( 3) B 8 0.00067 0.60728 47. RY*( 4) B 8 0.00002 0.82441 48. RY*( 5) B 8 0.00000 3.51455 49. RY*( 6) B 8 0.00000 1.95200 50. RY*( 7) B 8 0.00000 1.63078 51. RY*( 8) B 8 0.00000 1.63810 52. RY*( 9) B 8 0.00000 1.94468 53. RY*( 10) B 8 0.00000 1.83580 54. BD*( 1) H 1 - N 7 0.00812 0.41800 55. BD*( 1) H 2 - N 7 0.00812 0.41800 56. BD*( 1) H 3 - N 7 0.00812 0.41800 57. BD*( 1) H 4 - B 8 0.00206 0.48687 58. BD*( 1) H 5 - B 8 0.00206 0.48687 59. BD*( 1) H 6 - B 8 0.00206 0.48687 60. BD*( 1) N 7 - B 8 0.00526 0.26753 ------------------------------- Total Lewis 17.95499 ( 99.7499%) Valence non-Lewis 0.03580 ( 0.1989%) Rydberg non-Lewis 0.00921 ( 0.0512%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000000 -0.000102171 0.000059189 2 1 -0.000088482 0.000051085 0.000059189 3 1 0.000088482 0.000051085 0.000059189 4 1 0.000000000 0.000113962 -0.000044782 5 1 -0.000098694 -0.000056981 -0.000044782 6 1 0.000098694 -0.000056981 -0.000044782 7 7 0.000000000 0.000000000 -0.000085895 8 5 0.000000000 0.000000000 0.000042675 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113962 RMS 0.000063247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000121569 RMS 0.000058976 Search for a local minimum. Step number 1 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.05427 0.05427 0.06602 0.06602 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.19629 0.23947 0.23947 0.23947 Eigenvalues --- 0.44561 0.44561 0.44561 RFO step: Lambda=-3.43615117D-07 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00031324 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 5.59D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92488 -0.00012 0.00000 -0.00026 -0.00026 1.92462 R2 1.92488 -0.00012 0.00000 -0.00026 -0.00026 1.92462 R3 1.92488 -0.00012 0.00000 -0.00026 -0.00026 1.92462 R4 2.28665 -0.00012 0.00000 -0.00051 -0.00051 2.28614 R5 2.28665 -0.00012 0.00000 -0.00051 -0.00051 2.28614 R6 2.28665 -0.00012 0.00000 -0.00051 -0.00051 2.28614 R7 3.15219 -0.00009 0.00000 -0.00047 -0.00047 3.15172 A1 1.88266 0.00002 0.00000 0.00011 0.00011 1.88277 A2 1.88266 0.00002 0.00000 0.00011 0.00011 1.88277 A3 1.93784 -0.00002 0.00000 -0.00011 -0.00011 1.93774 A4 1.88266 0.00002 0.00000 0.00011 0.00011 1.88277 A5 1.93784 -0.00002 0.00000 -0.00011 -0.00011 1.93774 A6 1.93784 -0.00002 0.00000 -0.00011 -0.00011 1.93774 A7 1.98749 0.00002 0.00000 0.00010 0.00010 1.98759 A8 1.98749 0.00002 0.00000 0.00010 0.00010 1.98759 A9 1.82555 -0.00002 0.00000 -0.00013 -0.00013 1.82543 A10 1.98749 0.00002 0.00000 0.00010 0.00010 1.98759 A11 1.82555 -0.00002 0.00000 -0.00013 -0.00013 1.82543 A12 1.82555 -0.00002 0.00000 -0.00013 -0.00013 1.82543 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.000596 0.001800 YES RMS Displacement 0.000313 0.001200 YES Predicted change in Energy=-1.718076D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.0186 -DE/DX = -0.0001 ! ! R2 R(2,7) 1.0186 -DE/DX = -0.0001 ! ! R3 R(3,7) 1.0186 -DE/DX = -0.0001 ! ! R4 R(4,8) 1.21 -DE/DX = -0.0001 ! ! R5 R(5,8) 1.21 -DE/DX = -0.0001 ! ! R6 R(6,8) 1.21 -DE/DX = -0.0001 ! ! R7 R(7,8) 1.6681 -DE/DX = -0.0001 ! ! A1 A(1,7,2) 107.8684 -DE/DX = 0.0 ! ! A2 A(1,7,3) 107.8684 -DE/DX = 0.0 ! ! A3 A(1,7,8) 111.0301 -DE/DX = 0.0 ! ! A4 A(2,7,3) 107.8684 -DE/DX = 0.0 ! ! A5 A(2,7,8) 111.0301 -DE/DX = 0.0 ! ! A6 A(3,7,8) 111.0301 -DE/DX = 0.0 ! ! A7 A(4,8,5) 113.8746 -DE/DX = 0.0 ! ! A8 A(4,8,6) 113.8746 -DE/DX = 0.0 ! ! A9 A(4,8,7) 104.5965 -DE/DX = 0.0 ! ! A10 A(5,8,6) 113.8746 -DE/DX = 0.0 ! ! A11 A(5,8,7) 104.5965 -DE/DX = 0.0 ! ! A12 A(6,8,7) 104.5965 -DE/DX = 0.0 ! ! D1 D(1,7,8,4) 180.0 -DE/DX = 0.0 ! ! D2 D(1,7,8,5) -60.0 -DE/DX = 0.0 ! ! D3 D(1,7,8,6) 60.0 -DE/DX = 0.0 ! ! D4 D(2,7,8,4) -60.0 -DE/DX = 0.0 ! ! D5 D(2,7,8,5) 60.0 -DE/DX = 0.0 ! ! D6 D(2,7,8,6) -180.0 -DE/DX = 0.0 ! ! D7 D(3,7,8,4) 60.0 -DE/DX = 0.0 ! ! D8 D(3,7,8,5) 180.0 -DE/DX = 0.0 ! ! D9 D(3,7,8,6) -60.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.950758 -1.096802 2 1 0 0.823380 -0.475379 -1.096802 3 1 0 -0.823380 -0.475379 -1.096802 4 1 0 0.000000 -1.170987 1.241745 5 1 0 1.014105 0.585494 1.241745 6 1 0 -1.014105 0.585494 1.241745 7 7 0 0.000000 0.000000 -0.731267 8 5 0 0.000000 0.000000 0.936801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646761 0.000000 3 H 1.646761 1.646761 0.000000 4 H 3.157626 2.575000 2.575000 0.000000 5 H 2.575000 2.575000 3.157626 2.028209 0.000000 6 H 2.575000 3.157626 2.575000 2.028209 2.028209 7 N 1.018605 1.018605 1.018605 2.294338 2.294338 8 B 2.244879 2.244879 2.244879 1.210042 1.210042 6 7 8 6 H 0.000000 7 N 2.294338 0.000000 8 B 1.210042 1.668068 0.000000 Stoichiometry BH6N Framework group C3V[C3(BN),3SGV(H2)] Deg. of freedom 5 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.950758 1.096800 2 1 0 -0.823380 -0.475379 1.096800 3 1 0 0.823380 -0.475379 1.096800 4 1 0 0.000000 -1.170987 -1.241747 5 1 0 -1.014105 0.585494 -1.241747 6 1 0 1.014105 0.585494 -1.241747 7 7 0 0.000000 0.000000 0.731265 8 5 0 0.000000 0.000000 -0.936803 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4683839 17.4992501 17.4992501 1|1| IMPERIAL COLLEGE-CHWS-133|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|AC5116|10 -May-2018|0||# opt freq rb3lyp/6-31g(d,p) geom=connectivity pop=(nbo,f ull)||NH3-BH3 Adduct Optimisation 6-31G(d,p)||0,1|H,-0.0000000022,0.95 075773,-1.09680169|H,0.8233803481,-0.4753788631,-1.09680169|H,-0.82338 03459,-0.4753788669,-1.09680169|H,0.0000000027,-1.17098727,1.24174511| H,1.014104722,0.5854936373,1.24174511|H,-1.0141047247,0.5854936327,1.2 4174511|N,0.,0.,-0.73126678|B,0.,0.,0.93680122||Version=EM64W-G09RevD. 01|State=1-A1|HF=-83.2246901|RMSD=5.646e-009|RMSF=6.325e-005|Dipole=0. ,0.,-2.1894996|Quadrupole=0.1321213,0.1321213,-0.2642425,0.,0.,0.|PG=C 03V [C3(B1N1),3SGV(H2)]||@ IF THERE IS ONE WAY BETTER THAN ANOTHER IT IS THE WAY OF NATURE. -- ARISTOTLE Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 10 14:30:57 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ac5116\Documents\Labs\Year 2\year_2_norg_comp\Bh3\AC5116_BH3NH3_OPT_FREQ_B3LYP_631G_D_P.chk" -------------------------------------- NH3-BH3 Adduct Optimisation 6-31G(d,p) -------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. H,0,-0.0000000022,0.95075773,-1.09680169 H,0,0.8233803481,-0.4753788631,-1.09680169 H,0,-0.8233803459,-0.4753788669,-1.09680169 H,0,0.0000000027,-1.17098727,1.24174511 H,0,1.014104722,0.5854936373,1.24174511 H,0,-1.0141047247,0.5854936327,1.24174511 N,0,0.,0.,-0.73126678 B,0,0.,0.,0.93680122 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.0186 calculate D2E/DX2 analytically ! ! R2 R(2,7) 1.0186 calculate D2E/DX2 analytically ! ! R3 R(3,7) 1.0186 calculate D2E/DX2 analytically ! ! R4 R(4,8) 1.21 calculate D2E/DX2 analytically ! ! R5 R(5,8) 1.21 calculate D2E/DX2 analytically ! ! R6 R(6,8) 1.21 calculate D2E/DX2 analytically ! ! R7 R(7,8) 1.6681 calculate D2E/DX2 analytically ! ! A1 A(1,7,2) 107.8684 calculate D2E/DX2 analytically ! ! A2 A(1,7,3) 107.8684 calculate D2E/DX2 analytically ! ! A3 A(1,7,8) 111.0301 calculate D2E/DX2 analytically ! ! A4 A(2,7,3) 107.8684 calculate D2E/DX2 analytically ! ! A5 A(2,7,8) 111.0301 calculate D2E/DX2 analytically ! ! A6 A(3,7,8) 111.0301 calculate D2E/DX2 analytically ! ! A7 A(4,8,5) 113.8746 calculate D2E/DX2 analytically ! ! A8 A(4,8,6) 113.8746 calculate D2E/DX2 analytically ! ! A9 A(4,8,7) 104.5965 calculate D2E/DX2 analytically ! ! A10 A(5,8,6) 113.8746 calculate D2E/DX2 analytically ! ! A11 A(5,8,7) 104.5965 calculate D2E/DX2 analytically ! ! A12 A(6,8,7) 104.5965 calculate D2E/DX2 analytically ! ! D1 D(1,7,8,4) 180.0 calculate D2E/DX2 analytically ! ! D2 D(1,7,8,5) -60.0 calculate D2E/DX2 analytically ! ! D3 D(1,7,8,6) 60.0 calculate D2E/DX2 analytically ! ! D4 D(2,7,8,4) -60.0 calculate D2E/DX2 analytically ! ! D5 D(2,7,8,5) 60.0 calculate D2E/DX2 analytically ! ! D6 D(2,7,8,6) 180.0 calculate D2E/DX2 analytically ! ! D7 D(3,7,8,4) 60.0 calculate D2E/DX2 analytically ! ! D8 D(3,7,8,5) 180.0 calculate D2E/DX2 analytically ! ! D9 D(3,7,8,6) -60.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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 0.950758 -1.096802 2 1 0 0.823380 -0.475379 -1.096802 3 1 0 -0.823380 -0.475379 -1.096802 4 1 0 0.000000 -1.170987 1.241745 5 1 0 1.014105 0.585494 1.241745 6 1 0 -1.014105 0.585494 1.241745 7 7 0 0.000000 0.000000 -0.731267 8 5 0 0.000000 0.000000 0.936801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646761 0.000000 3 H 1.646761 1.646761 0.000000 4 H 3.157626 2.575000 2.575000 0.000000 5 H 2.575000 2.575000 3.157626 2.028209 0.000000 6 H 2.575000 3.157626 2.575000 2.028209 2.028209 7 N 1.018605 1.018605 1.018605 2.294338 2.294338 8 B 2.244879 2.244879 2.244879 1.210042 1.210042 6 7 8 6 H 0.000000 7 N 2.294338 0.000000 8 B 1.210042 1.668068 0.000000 Stoichiometry BH6N Framework group C3V[C3(BN),3SGV(H2)] Deg. of freedom 5 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.950758 1.096800 2 1 0 -0.823380 -0.475379 1.096800 3 1 0 0.823380 -0.475379 1.096800 4 1 0 0.000000 -1.170987 -1.241747 5 1 0 -1.014105 0.585494 -1.241747 6 1 0 1.014105 0.585494 -1.241747 7 7 0 0.000000 0.000000 0.731265 8 5 0 0.000000 0.000000 -0.936803 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4683839 17.4992501 17.4992501 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 20 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 40.4349426749 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= 1.10D-02 NBF= 40 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 40 20 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ac5116\Documents\Labs\Year 2\year_2_norg_comp\Bh3\AC5116_BH3NH3_OPT_FREQ_B3LYP_631G_D_P.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=2591669. 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. SCF Done: E(RB3LYP) = -83.2246901208 A.U. after 1 cycles NFock= 1 Conv=0.65D-09 -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 symmetry-blocked form, NReq=2562281. 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= 7.00D-06 7.31D-04. 15 vectors produced by pass 4 Test12= 3.06D-15 6.67D-09 XBig12= 9.68D-09 3.38D-05. 8 vectors produced by pass 5 Test12= 3.06D-15 6.67D-09 XBig12= 4.73D-12 6.89D-07. 1 vectors produced by pass 6 Test12= 3.06D-15 6.67D-09 XBig12= 2.48D-15 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 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 (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.41343 -6.67465 -0.94739 -0.54784 -0.54784 Alpha occ. eigenvalues -- -0.50377 -0.34682 -0.26699 -0.26699 Alpha virt. eigenvalues -- 0.02812 0.10580 0.10580 0.18568 0.22064 Alpha virt. eigenvalues -- 0.22064 0.24956 0.45501 0.45501 0.47856 Alpha virt. eigenvalues -- 0.65294 0.65294 0.66862 0.78872 0.80133 Alpha virt. eigenvalues -- 0.80133 0.88737 0.95655 0.95655 0.99942 Alpha virt. eigenvalues -- 1.18498 1.18498 1.44147 1.54901 1.54901 Alpha virt. eigenvalues -- 1.66068 1.76070 1.76070 2.00515 2.08658 Alpha virt. eigenvalues -- 2.18092 2.18092 2.27028 2.27028 2.29435 Alpha virt. eigenvalues -- 2.44309 2.44309 2.44798 2.69151 2.69151 Alpha virt. eigenvalues -- 2.72447 2.90641 2.90641 3.04019 3.16338 Alpha virt. eigenvalues -- 3.21876 3.21876 3.40167 3.40167 3.63707 Alpha virt. eigenvalues -- 4.11334 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (A1)--O (E)--O (E)--O Eigenvalues -- -14.41343 -6.67465 -0.94739 -0.54784 -0.54784 1 1 H 1S 0.00022 0.00012 0.13830 0.00000 0.27403 2 2S -0.00040 0.00134 0.01201 0.00000 0.15459 3 3PX 0.00000 0.00000 0.00000 0.01217 0.00000 4 3PY 0.00008 -0.00013 -0.01846 0.00000 -0.00935 5 3PZ 0.00003 -0.00023 -0.00528 0.00000 -0.00654 6 2 H 1S 0.00022 0.00012 0.13830 -0.23732 -0.13701 7 2S -0.00040 0.00134 0.01201 -0.13388 -0.07729 8 3PX -0.00007 0.00011 0.01599 -0.00397 -0.00932 9 3PY -0.00004 0.00007 0.00923 -0.00932 0.00679 10 3PZ 0.00003 -0.00023 -0.00528 0.00567 0.00327 11 3 H 1S 0.00022 0.00012 0.13830 0.23732 -0.13701 12 2S -0.00040 0.00134 0.01201 0.13388 -0.07729 13 3PX 0.00007 -0.00011 -0.01599 -0.00397 0.00932 14 3PY -0.00004 0.00007 0.00923 0.00932 0.00679 15 3PZ 0.00003 -0.00023 -0.00528 -0.00567 0.00327 16 4 H 1S 0.00004 -0.00063 0.00783 0.00000 -0.02018 17 2S 0.00008 0.00507 0.00792 0.00000 -0.01935 18 3PX 0.00000 0.00000 0.00000 0.00091 0.00000 19 3PY 0.00001 0.00030 0.00134 0.00000 -0.00045 20 3PZ -0.00002 0.00009 0.00083 0.00000 -0.00059 21 5 H 1S 0.00004 -0.00063 0.00783 -0.01748 0.01009 22 2S 0.00008 0.00507 0.00792 -0.01675 0.00967 23 3PX 0.00001 0.00026 0.00116 -0.00011 0.00059 24 3PY -0.00001 -0.00015 -0.00067 0.00059 0.00057 25 3PZ -0.00002 0.00009 0.00083 -0.00051 0.00030 26 6 H 1S 0.00004 -0.00063 0.00783 0.01748 0.01009 27 2S 0.00008 0.00507 0.00792 0.01675 0.00967 28 3PX -0.00001 -0.00026 -0.00116 -0.00011 -0.00059 29 3PY -0.00001 -0.00015 -0.00067 -0.00059 0.00057 30 3PZ -0.00002 0.00009 0.00083 0.00051 0.00030 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 0.49483 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.49483 35 2PZ 0.00085 0.00036 0.06394 0.00000 0.00000 36 3S 0.00450 0.00152 0.43480 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00000 0.25310 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00000 0.25310 39 3PZ -0.00033 -0.00170 0.02086 0.00000 0.00000 40 4XX -0.00828 -0.00020 -0.00880 0.00000 -0.01243 41 4YY -0.00828 -0.00020 -0.00880 0.00000 0.01243 42 4ZZ -0.00847 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0.00299 29 3PY 0.00171 30 3PZ 0.00090 31 7 N 1S 1.99170 32 2S 0.78804 33 2PX 0.80878 34 2PY 0.80878 35 2PZ 0.92303 36 3S 0.84750 37 3PX 0.43257 38 3PY 0.43257 39 3PZ 0.57288 40 4XX -0.01099 41 4YY -0.01099 42 4ZZ -0.01309 43 4XY 0.00459 44 4XZ 0.00812 45 4YZ 0.00812 46 8 B 1S 1.99158 47 2S 0.51485 48 2PX 0.60232 49 2PY 0.60232 50 2PZ 0.31529 51 3S 0.33512 52 3PX 0.25531 53 3PY 0.25531 54 3PZ 0.04272 55 4XX 0.01262 56 4YY 0.01262 57 4ZZ 0.00904 58 4XY 0.00958 59 4XZ 0.00280 60 4YZ 0.00280 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418971 -0.021358 -0.021358 0.003400 -0.001439 -0.001439 2 H -0.021358 0.418971 -0.021358 -0.001439 -0.001439 0.003400 3 H -0.021358 -0.021358 0.418971 -0.001439 0.003400 -0.001439 4 H 0.003400 -0.001439 -0.001439 0.766731 -0.020038 -0.020038 5 H -0.001439 -0.001439 0.003400 -0.020038 0.766731 -0.020038 6 H -0.001439 0.003400 -0.001439 -0.020038 -0.020038 0.766731 7 N 0.338483 0.338483 0.338483 -0.027545 -0.027545 -0.027545 8 B -0.017535 -0.017535 -0.017535 0.417340 0.417340 0.417340 7 8 1 H 0.338483 -0.017535 2 H 0.338483 -0.017535 3 H 0.338483 -0.017535 4 H -0.027545 0.417340 5 H -0.027545 0.417340 6 H -0.027545 0.417340 7 N 6.475938 0.182850 8 B 0.182850 3.582046 Mulliken charges: 1 1 H 0.302274 2 H 0.302274 3 H 0.302274 4 H -0.116970 5 H -0.116970 6 H -0.116970 7 N -0.591601 8 B 0.035690 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315220 8 B -0.315220 APT charges: 1 1 H 0.180577 2 H 0.180581 3 H 0.180581 4 H -0.235403 5 H -0.235401 6 H -0.235401 7 N -0.363318 8 B 0.527771 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 7 N 0.178421 8 B -0.178434 Electronic spatial extent (au): = 117.9535 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5652 Tot= 5.5652 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5751 YY= -15.5751 ZZ= -16.1082 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1777 YY= 0.1777 ZZ= -0.3554 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.5919 ZZZ= 18.3937 XYY= 0.0000 XXY= -1.5919 XXZ= 8.1088 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1088 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2964 YYYY= -34.2964 ZZZZ= -106.7229 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.7843 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4321 XXZZ= -23.5234 YYZZ= -23.5234 XXYZ= -0.7843 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.043494267494D+01 E-N=-2.729564524580D+02 KE= 8.236638120678D+01 Symmetry A' KE= 7.822409792384D+01 Symmetry A" KE= 4.142283282938D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.413431 21.956809 2 (A1)--O -6.674654 10.799454 3 (A1)--O -0.947389 1.854137 4 (E)--O -0.547839 1.347937 5 (E)--O -0.547839 1.347937 6 (A1)--O -0.503768 1.216542 7 (A1)--O -0.346818 1.213965 8 (E)--O -0.266990 0.723205 9 (E)--O -0.266990 0.723205 10 (A1)--V 0.028115 1.063502 11 (E)--V 0.105801 1.056159 12 (E)--V 0.105801 1.056159 13 (A1)--V 0.185678 1.078841 14 (E)--V 0.220636 0.666556 15 (E)--V 0.220636 0.666556 16 (A1)--V 0.249556 1.207404 17 (E)--V 0.455005 1.389701 18 (E)--V 0.455005 1.389701 19 (A1)--V 0.478557 1.641495 20 (E)--V 0.652937 1.724201 21 (E)--V 0.652937 1.724201 22 (A1)--V 0.668623 2.060998 23 (A1)--V 0.788718 2.228215 24 (E)--V 0.801331 2.818010 25 (E)--V 0.801331 2.818010 26 (A1)--V 0.887374 2.302756 27 (E)--V 0.956546 2.076315 28 (E)--V 0.956546 2.076315 29 (A1)--V 0.999417 2.325129 30 (E)--V 1.184980 2.115830 31 (E)--V 1.184980 2.115830 32 (A1)--V 1.441472 2.589149 33 (E)--V 1.549009 2.505683 34 (E)--V 1.549009 2.505683 35 (A1)--V 1.660681 2.851513 36 (E)--V 1.760697 2.729958 37 (E)--V 1.760697 2.729958 38 (A2)--V 2.005154 2.906545 39 (A2)--V 2.086577 2.772311 40 (E)--V 2.180920 3.442025 41 (E)--V 2.180920 3.442025 42 (E)--V 2.270284 3.109383 43 (E)--V 2.270284 3.109383 44 (A1)--V 2.294349 3.614706 45 (E)--V 2.443094 3.301690 46 (E)--V 2.443094 3.301690 47 (A1)--V 2.447981 3.174347 48 (E)--V 2.691514 3.490042 49 (E)--V 2.691514 3.490042 50 (A1)--V 2.724475 3.721903 51 (E)--V 2.906414 3.974054 52 (E)--V 2.906414 3.974054 53 (A1)--V 3.040188 4.391614 54 (A1)--V 3.163380 5.630168 55 (E)--V 3.218764 4.592786 56 (E)--V 3.218764 4.592786 57 (E)--V 3.401672 5.212718 58 (E)--V 3.401672 5.212718 59 (A1)--V 3.637073 7.738851 60 (A1)--V 4.113344 9.217331 Total kinetic energy from orbitals= 8.236638120678D+01 Exact polarizability: 24.110 0.000 24.110 0.000 0.000 22.954 Approx polarizability: 31.244 0.000 31.244 0.000 0.000 26.342 ******************************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: NH3-BH3 Adduct Optimisation 6-31G(d,p) 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) 0.56150 0.09976 2 H 1 S Ryd( 2S) 0.00110 0.55198 3 H 1 px Ryd( 2p) 0.00022 2.29792 4 H 1 py Ryd( 2p) 0.00056 2.91464 5 H 1 pz Ryd( 2p) 0.00031 2.37499 6 H 2 S Val( 1S) 0.56150 0.09976 7 H 2 S Ryd( 2S) 0.00110 0.55198 8 H 2 px Ryd( 2p) 0.00048 2.76046 9 H 2 py Ryd( 2p) 0.00031 2.45210 10 H 2 pz Ryd( 2p) 0.00031 2.37499 11 H 3 S Val( 1S) 0.56150 0.09976 12 H 3 S Ryd( 2S) 0.00110 0.55198 13 H 3 px Ryd( 2p) 0.00048 2.76046 14 H 3 py Ryd( 2p) 0.00031 2.45210 15 H 3 pz Ryd( 2p) 0.00031 2.37499 16 H 4 S Val( 1S) 1.05827 0.04387 17 H 4 S Ryd( 2S) 0.00014 0.80212 18 H 4 px Ryd( 2p) 0.00001 2.33161 19 H 4 py Ryd( 2p) 0.00029 2.90375 20 H 4 pz Ryd( 2p) 0.00008 2.33620 21 H 5 S Val( 1S) 1.05827 0.04387 22 H 5 S Ryd( 2S) 0.00014 0.80212 23 H 5 px Ryd( 2p) 0.00022 2.76071 24 H 5 py Ryd( 2p) 0.00008 2.47464 25 H 5 pz Ryd( 2p) 0.00008 2.33620 26 H 6 S Val( 1S) 1.05827 0.04387 27 H 6 S Ryd( 2S) 0.00014 0.80212 28 H 6 px Ryd( 2p) 0.00022 2.76071 29 H 6 py Ryd( 2p) 0.00008 2.47464 30 H 6 pz Ryd( 2p) 0.00008 2.33620 31 N 7 S Cor( 1S) 1.99973 -14.26088 32 N 7 S Val( 2S) 1.43848 -0.67187 33 N 7 S Ryd( 3S) 0.00104 1.39021 34 N 7 S Ryd( 4S) 0.00000 3.83674 35 N 7 px Val( 2p) 1.44429 -0.27996 36 N 7 px Ryd( 3p) 0.00046 0.76247 37 N 7 py Val( 2p) 1.44429 -0.27996 38 N 7 py Ryd( 3p) 0.00046 0.76247 39 N 7 pz Val( 2p) 1.62710 -0.30118 40 N 7 pz Ryd( 3p) 0.00337 0.79996 41 N 7 dxy Ryd( 3d) 0.00029 2.38732 42 N 7 dxz Ryd( 3d) 0.00111 2.16251 43 N 7 dyz Ryd( 3d) 0.00111 2.16251 44 N 7 dx2y2 Ryd( 3d) 0.00029 2.38732 45 N 7 dz2 Ryd( 3d) 0.00004 2.30071 46 B 8 S Cor( 1S) 1.99948 -6.58903 47 B 8 S Val( 2S) 0.85099 0.04279 48 B 8 S Ryd( 3S) 0.00019 0.80501 49 B 8 S Ryd( 4S) 0.00001 3.57320 50 B 8 px Val( 2p) 0.95392 0.11550 51 B 8 px Ryd( 3p) 0.00097 0.44953 52 B 8 py Val( 2p) 0.95392 0.11550 53 B 8 py Ryd( 3p) 0.00097 0.44953 54 B 8 pz Val( 2p) 0.40526 0.09575 55 B 8 pz Ryd( 3p) 0.00133 0.48330 56 B 8 dxy Ryd( 3d) 0.00093 1.98434 57 B 8 dxz Ryd( 3d) 0.00008 1.70339 58 B 8 dyz Ryd( 3d) 0.00008 1.70339 59 B 8 dx2y2 Ryd( 3d) 0.00093 1.98434 60 B 8 dz2 Ryd( 3d) 0.00143 1.93878 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 0.43631 0.00000 0.56150 0.00219 0.56369 H 2 0.43631 0.00000 0.56150 0.00219 0.56369 H 3 0.43631 0.00000 0.56150 0.00219 0.56369 H 4 -0.05879 0.00000 1.05827 0.00052 1.05879 H 5 -0.05879 0.00000 1.05827 0.00052 1.05879 H 6 -0.05879 0.00000 1.05827 0.00052 1.05879 N 7 -0.96209 1.99973 5.95417 0.00819 7.96209 B 8 -0.17048 1.99948 3.16408 0.00692 5.17048 ======================================================================= * 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 17.95499 0.04501 2 7 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99920 ( 99.980% of 4) Valence Lewis 13.95578 ( 99.684% of 14) ================== ============================ Total Lewis 17.95499 ( 99.750% of 18) ----------------------------------------------------- Valence non-Lewis 0.03580 ( 0.199% of 18) Rydberg non-Lewis 0.00921 ( 0.051% of 18) ================== ============================ Total non-Lewis 0.04501 ( 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 0.0000 -0.0312 -0.0049 ( 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 0.0000 0.0000 0.8160 0.0146 0.3435 0.0045 0.0000 0.0000 0.0199 -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 -0.0270 -0.0156 0.0049 ( 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 0.7067 0.0126 0.4080 0.0073 -0.3435 -0.0045 -0.0098 0.0172 0.0099 -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 -0.0270 0.0156 -0.0049 ( 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 0.7067 0.0126 -0.4080 -0.0073 0.3435 0.0045 -0.0098 0.0172 -0.0099 0.0057 -0.0021 4. (1.99085) BD ( 1) H 4 - B 8 ( 53.13%) 0.7289* H 4 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0000 0.0162 0.0080 ( 46.87%) 0.6846* B 8 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 0.0000 0.0000 -0.8161 0.0070 -0.2260 -0.0155 0.0000 0.0000 0.0040 -0.0253 -0.0157 5. (1.99085) BD ( 1) H 5 - B 8 ( 53.13%) 0.7289* H 5 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0140 -0.0081 0.0080 ( 46.87%) 0.6846* B 8 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 -0.7067 0.0060 0.4080 -0.0035 -0.2260 -0.0155 -0.0219 0.0035 -0.0020 0.0127 -0.0157 6. (1.99085) BD ( 1) H 6 - B 8 ( 53.13%) 0.7289* H 6 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0140 -0.0081 0.0080 ( 46.87%) 0.6846* B 8 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 0.7067 -0.0060 0.4080 -0.0035 -0.2260 -0.0155 0.0219 -0.0035 -0.0020 0.0127 -0.0157 7. (1.99381) BD ( 1) N 7 - B 8 ( 81.89%) 0.9049* N 7 s( 35.34%)p 1.83( 64.66%)d 0.00( 0.00%) -0.0001 -0.5943 -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 ( 18.11%) 0.4256* B 8 s( 15.49%)p 5.44( 84.25%)d 0.02( 0.26%) -0.0001 -0.3930 0.0205 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.9175 -0.0261 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%) 0.0017 0.9549 0.0000 -0.0415 0.2941 11. (0.00022) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 12. (0.00021) RY*( 3) H 1 s( 8.82%)p10.33( 91.18%) 0.0002 0.2970 0.0000 0.1385 -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%) 0.0017 0.9549 0.0359 0.0207 0.2941 15. (0.00022) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 0.8660 0.0000 16. (0.00021) RY*( 3) H 2 s( 8.82%)p10.33( 91.18%) 0.0002 0.2970 -0.1199 -0.0692 -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%) 0.0017 0.9549 -0.0359 0.0207 0.2941 19. (0.00022) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5000 0.8660 0.0000 20. (0.00021) RY*( 3) H 3 s( 8.82%)p10.33( 91.18%) 0.0002 0.2970 0.1199 -0.0692 -0.9448 21. (0.00001) RY*( 4) H 3 s( 0.10%)p99.99( 99.90%) 22. (0.00014) RY*( 1) H 4 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 0.0000 -0.0343 0.1384 23. (0.00001) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 24. (0.00001) RY*( 3) H 4 s( 0.14%)p99.99( 99.86%) 25. (0.00001) RY*( 4) H 4 s( 1.92%)p50.96( 98.08%) 26. (0.00014) RY*( 1) H 5 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 -0.0297 0.0172 0.1384 27. (0.00001) RY*( 2) H 5 s( 0.11%)p99.99( 99.89%) 28. (0.00001) RY*( 3) H 5 s( 0.04%)p99.99( 99.96%) 29. (0.00001) RY*( 4) H 5 s( 1.92%)p50.96( 98.08%) 30. (0.00014) RY*( 1) H 6 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 0.0297 0.0172 0.1384 31. (0.00001) RY*( 2) H 6 s( 0.11%)p99.99( 99.89%) 32. (0.00001) RY*( 3) H 6 s( 0.04%)p99.99( 99.96%) 33. (0.00001) RY*( 4) H 6 s( 1.92%)p50.96( 98.08%) 34. (0.00048) RY*( 1) N 7 s( 59.91%)p 0.63( 37.74%)d 0.04( 2.36%) 0.0000 -0.0191 0.7731 -0.0316 0.0000 0.0000 0.0000 0.0000 0.0350 0.6133 0.0000 0.0000 0.0000 0.0000 -0.1535 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 -0.0258 -0.0560 0.0000 0.0000 0.0000 0.0000 -0.2205 0.9734 0.0000 0.0000 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 -0.0258 -0.0560 0.0000 0.0000 0.0000 0.0000 0.9734 -0.2205 0.0000 37. (0.00003) RY*( 4) N 7 s( 38.63%)p 1.59( 61.31%)d 0.00( 0.06%) 38. (0.00000) RY*( 5) N 7 s( 99.68%)p 0.00( 0.32%)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( 99.68%)d 0.00( 0.32%) 42. (0.00000) RY*( 9) N 7 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 43. (0.00000) RY*(10) N 7 s( 1.85%)p 0.31( 0.57%)d52.73( 97.58%) 44. (0.00100) RY*( 1) B 8 s( 0.00%)p 1.00( 92.45%)d 0.08( 7.55%) 0.0000 0.0000 0.0000 0.0000 0.0133 0.9614 0.0000 0.0000 0.0000 0.0000 -0.1269 0.2436 0.0000 0.0000 0.0000 45. (0.00100) RY*( 2) B 8 s( 0.00%)p 1.00( 92.45%)d 0.08( 7.55%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0133 0.9614 0.0000 0.0000 0.0000 0.0000 0.2436 -0.1269 0.0000 46. (0.00067) RY*( 3) B 8 s( 1.84%)p50.81( 93.54%)d 2.51( 4.62%) 0.0000 0.0148 -0.0567 0.1224 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( 98.41%)p 0.02( 1.59%)d 0.00( 0.00%) 49. (0.00000) RY*( 6) B 8 s( 0.00%)p 1.00( 1.81%)d54.31( 98.19%) 50. (0.00000) RY*( 7) B 8 s( 0.00%)p 1.00( 5.84%)d16.13( 94.16%) 51. (0.00000) RY*( 8) B 8 s( 0.00%)p 1.00( 6.04%)d15.57( 93.96%) 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. (0.00812) BD*( 1) H 1 - N 7 ( 72.14%) 0.8494* H 1 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0000 -0.0312 -0.0049 ( 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 0.0000 0.0000 0.8160 0.0146 0.3435 0.0045 0.0000 0.0000 0.0199 -0.0114 -0.0021 55. (0.00812) BD*( 1) H 2 - N 7 ( 72.14%) 0.8494* H 2 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0270 -0.0156 0.0049 ( 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 0.7067 0.0126 0.4080 0.0073 -0.3435 -0.0045 -0.0098 0.0172 0.0099 -0.0057 0.0021 56. (0.00812) BD*( 1) H 3 - N 7 ( 72.14%) 0.8494* H 3 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0270 0.0156 -0.0049 ( 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 0.7067 0.0126 -0.4080 -0.0073 0.3435 0.0045 -0.0098 0.0172 -0.0099 0.0057 -0.0021 57. (0.00206) BD*( 1) H 4 - B 8 ( 46.87%) 0.6846* H 4 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0000 -0.0162 -0.0080 ( 53.13%) -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 0.0000 0.0000 0.8161 -0.0070 0.2260 0.0155 0.0000 0.0000 -0.0040 0.0253 0.0157 58. (0.00206) BD*( 1) H 5 - B 8 ( 46.87%) 0.6846* H 5 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 -0.0140 0.0081 -0.0080 ( 53.13%) -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 0.7067 -0.0060 -0.4080 0.0035 0.2260 0.0155 0.0219 -0.0035 0.0020 -0.0127 0.0157 59. (0.00206) BD*( 1) H 6 - B 8 ( 46.87%) 0.6846* H 6 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0140 0.0081 -0.0080 ( 53.13%) -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 -0.7067 0.0060 -0.4080 0.0035 0.2260 0.0155 -0.0219 0.0035 0.0020 -0.0127 0.0157 60. (0.00526) BD*( 1) N 7 - B 8 ( 18.11%) 0.4256* N 7 s( 35.34%)p 1.83( 64.66%)d 0.00( 0.00%) 0.0001 0.5943 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 ( 81.89%) -0.9049* B 8 s( 15.49%)p 5.44( 84.25%)d 0.02( 0.26%) 0.0001 0.3930 -0.0205 0.0003 0.0000 0.0000 0.0000 0.0000 0.9175 0.0261 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 7 111.0 270.0 -- -- -- 67.3 90.0 1.7 2. BD ( 1) H 2 - N 7 111.0 30.0 -- -- -- 67.3 210.0 1.7 3. BD ( 1) H 3 - N 7 111.0 150.0 -- -- -- 67.3 330.0 1.7 4. BD ( 1) H 4 - B 8 75.4 90.0 -- -- -- 106.6 270.0 2.0 5. BD ( 1) H 5 - B 8 75.4 330.0 -- -- -- 106.6 150.0 2.0 6. BD ( 1) H 6 - B 8 75.4 210.0 -- -- -- 106.6 30.0 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 / 45. RY*( 2) 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 0.51 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 -0.67477 60(g),45(v) 2. BD ( 1) H 2 - N 7 1.99648 -0.67477 60(g) 3. BD ( 1) H 3 - N 7 1.99648 -0.67477 60(g) 4. BD ( 1) H 4 - B 8 1.99085 -0.33981 54(v),60(g) 5. BD ( 1) H 5 - B 8 1.99085 -0.33981 56(v),60(g) 6. BD ( 1) H 6 - B 8 1.99085 -0.33981 55(v),60(g) 7. BD ( 1) N 7 - B 8 1.99381 -0.59796 54(g),55(g),56(g),10(v) 14(v),18(v) 8. CR ( 1) N 7 1.99973 -14.26075 46(v),60(g) 9. CR ( 1) B 8 1.99947 -6.58909 60(g) 10. RY*( 1) H 1 0.00119 0.71997 11. RY*( 2) H 1 0.00022 2.29792 12. RY*( 3) H 1 0.00021 2.15139 13. RY*( 4) H 1 0.00001 2.96011 14. RY*( 1) H 2 0.00119 0.71997 15. RY*( 2) H 2 0.00022 2.29792 16. RY*( 3) H 2 0.00021 2.15139 17. RY*( 4) H 2 0.00001 2.96011 18. RY*( 1) H 3 0.00119 0.71997 19. RY*( 2) H 3 0.00022 2.29792 20. RY*( 3) H 3 0.00021 2.15139 21. RY*( 4) H 3 0.00001 2.96011 22. RY*( 1) H 4 0.00014 0.83238 23. RY*( 2) H 4 0.00001 2.33161 24. RY*( 3) H 4 0.00001 2.90612 25. RY*( 4) H 4 0.00001 2.30137 26. RY*( 1) H 5 0.00014 0.83238 27. RY*( 2) H 5 0.00001 2.76259 28. RY*( 3) H 5 0.00001 2.47513 29. RY*( 4) H 5 0.00001 2.30137 30. RY*( 1) H 6 0.00014 0.83238 31. RY*( 2) H 6 0.00001 2.76259 32. RY*( 3) H 6 0.00001 2.47513 33. RY*( 4) H 6 0.00001 2.30137 34. RY*( 1) N 7 0.00048 1.25772 35. RY*( 2) N 7 0.00032 2.28893 36. RY*( 3) N 7 0.00032 2.28893 37. RY*( 4) N 7 0.00003 0.95482 38. RY*( 5) N 7 0.00000 3.82321 39. RY*( 6) N 7 0.00000 2.25286 40. RY*( 7) N 7 0.00000 0.76437 41. RY*( 8) N 7 0.00000 0.76597 42. RY*( 9) N 7 0.00000 2.25126 43. RY*( 10) N 7 0.00000 2.29889 44. RY*( 1) B 8 0.00100 0.54823 45. RY*( 2) B 8 0.00100 0.54823 46. RY*( 3) B 8 0.00067 0.60728 47. RY*( 4) B 8 0.00002 0.82441 48. RY*( 5) B 8 0.00000 3.51455 49. RY*( 6) B 8 0.00000 1.95200 50. RY*( 7) B 8 0.00000 1.63078 51. RY*( 8) B 8 0.00000 1.63810 52. RY*( 9) B 8 0.00000 1.94468 53. RY*( 10) B 8 0.00000 1.83580 54. BD*( 1) H 1 - N 7 0.00812 0.41800 55. BD*( 1) H 2 - N 7 0.00812 0.41800 56. BD*( 1) H 3 - N 7 0.00812 0.41800 57. BD*( 1) H 4 - B 8 0.00206 0.48687 58. BD*( 1) H 5 - B 8 0.00206 0.48687 59. BD*( 1) H 6 - B 8 0.00206 0.48687 60. BD*( 1) N 7 - B 8 0.00526 0.26753 ------------------------------- Total Lewis 17.95499 ( 99.7499%) Valence non-Lewis 0.03580 ( 0.1989%) 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 --- -0.0617 -0.0457 -0.0066 21.6778 21.6837 40.5388 Low frequencies --- 266.0167 632.3610 640.1360 Diagonal vibrational polarizability: 2.5455961 2.5456139 5.0198701 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 A2 A1 E Frequencies -- 266.0010 632.3610 640.1357 Red. masses -- 1.0078 4.9953 1.0452 Frc consts -- 0.0420 1.1769 0.2523 IR Inten -- 0.0000 13.9882 3.5392 Atom AN X Y Z X Y Z X Y Z 1 1 -0.45 0.00 0.00 0.00 0.00 0.36 0.00 -0.17 0.59 2 1 0.22 -0.39 0.00 0.00 0.00 0.36 0.02 -0.20 -0.29 3 1 0.22 0.39 0.00 0.00 0.00 0.36 -0.02 -0.20 -0.29 4 1 -0.36 0.00 0.00 0.00 -0.03 -0.29 0.00 -0.11 0.46 5 1 0.18 0.32 0.00 -0.03 0.02 -0.29 -0.02 -0.14 -0.23 6 1 0.18 -0.32 0.00 0.03 0.02 -0.29 0.02 -0.14 -0.23 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 -- 640.1363 1069.4808 1069.4822 Red. masses -- 1.0452 1.3346 1.3346 Frc consts -- 0.2523 0.8994 0.8994 IR Inten -- 3.5368 40.5370 40.5393 Atom AN X Y Z X Y Z X Y Z 1 1 -0.21 0.00 0.00 0.00 0.07 -0.45 -0.13 0.00 0.00 2 1 -0.18 0.02 -0.51 -0.03 0.11 0.22 -0.08 0.03 -0.39 3 1 -0.18 -0.02 0.51 0.03 0.11 0.22 -0.08 -0.03 0.39 4 1 -0.15 0.00 0.00 0.00 -0.04 0.63 0.17 0.00 0.00 5 1 -0.12 -0.02 0.40 -0.06 -0.14 -0.31 0.07 0.06 -0.54 6 1 -0.12 0.02 -0.40 0.06 -0.14 -0.31 0.07 -0.06 0.54 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 A1 E E Frequencies -- 1196.7331 1203.6028 1203.6030 Red. masses -- 1.1453 1.0609 1.0609 Frc consts -- 0.9664 0.9055 0.9055 IR Inten -- 108.9958 3.4956 3.4963 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 -0.02 2 1 0.00 0.00 -0.02 0.00 0.01 0.02 0.01 -0.01 0.01 3 1 0.00 0.00 -0.02 0.00 -0.01 -0.02 -0.01 -0.01 0.01 4 1 0.00 -0.17 0.55 0.75 0.00 0.00 0.00 -0.13 0.28 5 1 -0.15 0.09 0.55 0.09 0.38 0.24 0.38 0.53 -0.14 6 1 0.15 0.09 0.55 0.09 -0.38 -0.24 -0.38 0.53 -0.14 7 7 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 8 5 0.00 0.00 -0.11 -0.07 0.00 0.00 0.00 -0.07 0.00 10 11 12 A1 E E Frequencies -- 1330.1448 1676.6340 1676.6345 Red. masses -- 1.1793 1.0555 1.0555 Frc consts -- 1.2293 1.7482 1.7482 IR Inten -- 113.6182 27.5370 27.5372 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.21 0.53 0.75 0.00 0.00 0.00 -0.15 0.29 2 1 0.18 0.11 0.53 0.08 -0.39 -0.25 -0.39 0.52 -0.14 3 1 -0.18 0.11 0.53 0.08 0.39 0.25 0.39 0.52 -0.14 4 1 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 -0.01 5 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 0.01 6 1 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.01 7 7 0.00 0.00 -0.11 -0.06 0.00 0.00 0.00 -0.06 0.00 8 5 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 13 14 15 A1 E E Frequencies -- 2470.3841 2530.4040 2530.4044 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6741 4.2162 4.2162 IR Inten -- 67.2646 231.3404 231.3158 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 0.00 -0.01 0.01 2 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 3 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 4 1 0.00 0.56 0.15 -0.01 0.00 0.00 0.00 0.78 0.22 5 1 0.48 -0.28 0.15 0.58 -0.35 0.19 -0.35 0.18 -0.11 6 1 -0.48 -0.28 0.15 0.58 0.35 -0.19 0.35 0.18 -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 -0.10 0.00 0.00 0.00 -0.10 0.00 16 17 18 A1 E E Frequencies -- 3462.5242 3579.3935 3579.3938 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2546 8.2438 8.2438 IR Inten -- 2.5084 27.9208 27.9209 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.55 0.18 0.00 0.76 0.28 -0.02 0.00 0.00 2 1 -0.47 -0.27 0.18 0.34 0.18 -0.14 0.57 0.34 -0.25 3 1 0.47 -0.27 0.18 -0.34 0.18 -0.14 0.57 -0.34 0.25 4 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 7 7 0.00 0.00 -0.04 0.00 -0.08 0.00 -0.08 0.00 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 -- 24.56487 103.13249 103.13249 X 0.00000 0.84800 -0.53000 Y 0.00000 0.53000 0.84800 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 3.52592 0.83983 0.83983 Rotational constants (GHZ): 73.46838 17.49925 17.49925 Zero-point vibrational energy 183970.4 (Joules/Mol) 43.96999 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 382.72 909.83 921.01 921.01 1538.74 (Kelvin) 1538.74 1721.83 1731.71 1731.71 1913.78 2412.30 2412.30 3554.33 3640.68 3640.68 4981.79 5149.94 5149.94 Zero-point correction= 0.070071 (Hartree/Particle) Thermal correction to Energy= 0.073910 Thermal correction to Enthalpy= 0.074854 Thermal correction to Gibbs Free Energy= 0.047612 Sum of electronic and zero-point Energies= -83.154619 Sum of electronic and thermal Energies= -83.150780 Sum of electronic and thermal Enthalpies= -83.149836 Sum of electronic and thermal Free Energies= -83.177078 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.379 12.002 57.337 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 18.013 Vibrational 44.602 6.040 3.091 Vibration 1 0.672 1.735 1.622 Q Log10(Q) Ln(Q) Total Bot 0.125945D-21 -21.899820 -50.426199 Total V=0 0.213976D+11 10.330366 23.786546 Vib (Bot) 0.959752D-32 -32.017841 -73.723804 Vib (Bot) 1 0.728016D+00 -0.137859 -0.317432 Vib (V=0) 0.163059D+01 0.212344 0.488941 Vib (V=0) 1 0.138318D+01 0.140879 0.324386 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.192876D+04 3.285278 7.564632 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000000 -0.000102167 0.000059188 2 1 -0.000088479 0.000051084 0.000059188 3 1 0.000088479 0.000051084 0.000059188 4 1 0.000000000 0.000113964 -0.000044783 5 1 -0.000098696 -0.000056982 -0.000044783 6 1 0.000098696 -0.000056982 -0.000044783 7 7 0.000000000 0.000000000 -0.000085890 8 5 0.000000000 0.000000000 0.000042676 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113964 RMS 0.000063246 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000121572 RMS 0.000058976 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 --- 0.00171 0.03565 0.03565 0.04218 0.04218 Eigenvalues --- 0.08080 0.09039 0.09039 0.10270 0.15511 Eigenvalues --- 0.15511 0.19046 0.22153 0.22153 0.23089 Eigenvalues --- 0.44913 0.44913 0.44979 Angle between quadratic step and forces= 21.92 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00032896 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.14D-08 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92488 -0.00012 0.00000 -0.00027 -0.00027 1.92461 R2 1.92488 -0.00012 0.00000 -0.00027 -0.00027 1.92461 R3 1.92488 -0.00012 0.00000 -0.00027 -0.00027 1.92461 R4 2.28665 -0.00012 0.00000 -0.00051 -0.00051 2.28613 R5 2.28665 -0.00012 0.00000 -0.00051 -0.00051 2.28613 R6 2.28665 -0.00012 0.00000 -0.00051 -0.00051 2.28613 R7 3.15219 -0.00009 0.00000 -0.00054 -0.00054 3.15165 A1 1.88266 0.00002 0.00000 0.00019 0.00019 1.88284 A2 1.88266 0.00002 0.00000 0.00019 0.00019 1.88284 A3 1.93784 -0.00002 0.00000 -0.00018 -0.00018 1.93767 A4 1.88266 0.00002 0.00000 0.00019 0.00019 1.88284 A5 1.93784 -0.00002 0.00000 -0.00018 -0.00018 1.93767 A6 1.93784 -0.00002 0.00000 -0.00018 -0.00018 1.93767 A7 1.98749 0.00002 0.00000 0.00004 0.00004 1.98753 A8 1.98749 0.00002 0.00000 0.00004 0.00004 1.98753 A9 1.82555 -0.00002 0.00000 -0.00005 -0.00005 1.82550 A10 1.98749 0.00002 0.00000 0.00004 0.00004 1.98753 A11 1.82555 -0.00002 0.00000 -0.00005 -0.00005 1.82550 A12 1.82555 -0.00002 0.00000 -0.00005 -0.00005 1.82550 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.000621 0.001800 YES RMS Displacement 0.000329 0.001200 YES Predicted change in Energy=-1.787044D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.0186 -DE/DX = -0.0001 ! ! R2 R(2,7) 1.0186 -DE/DX = -0.0001 ! ! R3 R(3,7) 1.0186 -DE/DX = -0.0001 ! ! R4 R(4,8) 1.21 -DE/DX = -0.0001 ! ! R5 R(5,8) 1.21 -DE/DX = -0.0001 ! ! R6 R(6,8) 1.21 -DE/DX = -0.0001 ! ! R7 R(7,8) 1.6681 -DE/DX = -0.0001 ! ! A1 A(1,7,2) 107.8684 -DE/DX = 0.0 ! ! A2 A(1,7,3) 107.8684 -DE/DX = 0.0 ! ! A3 A(1,7,8) 111.0301 -DE/DX = 0.0 ! ! A4 A(2,7,3) 107.8684 -DE/DX = 0.0 ! ! A5 A(2,7,8) 111.0301 -DE/DX = 0.0 ! ! A6 A(3,7,8) 111.0301 -DE/DX = 0.0 ! ! A7 A(4,8,5) 113.8746 -DE/DX = 0.0 ! ! A8 A(4,8,6) 113.8746 -DE/DX = 0.0 ! ! A9 A(4,8,7) 104.5965 -DE/DX = 0.0 ! ! A10 A(5,8,6) 113.8746 -DE/DX = 0.0 ! ! A11 A(5,8,7) 104.5965 -DE/DX = 0.0 ! ! A12 A(6,8,7) 104.5965 -DE/DX = 0.0 ! ! D1 D(1,7,8,4) 180.0 -DE/DX = 0.0 ! ! D2 D(1,7,8,5) -60.0 -DE/DX = 0.0 ! ! D3 D(1,7,8,6) 60.0 -DE/DX = 0.0 ! ! D4 D(2,7,8,4) -60.0 -DE/DX = 0.0 ! ! D5 D(2,7,8,5) 60.0 -DE/DX = 0.0 ! ! D6 D(2,7,8,6) 180.0 -DE/DX = 0.0 ! ! D7 D(3,7,8,4) 60.0 -DE/DX = 0.0 ! ! D8 D(3,7,8,5) 180.0 -DE/DX = 0.0 ! ! D9 D(3,7,8,6) -60.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-133|Freq|RB3LYP|6-31G(d,p)|B1H6N1|AC5116|10 -May-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6- 31G(d,p) Freq||NH3-BH3 Adduct Optimisation 6-31G(d,p)||0,1|H,-0.000000 0022,0.95075773,-1.09680169|H,0.8233803481,-0.4753788631,-1.09680169|H ,-0.8233803459,-0.4753788669,-1.09680169|H,0.0000000027,-1.17098727,1. 24174511|H,1.014104722,0.5854936373,1.24174511|H,-1.0141047247,0.58549 36327,1.24174511|N,0.,0.,-0.73126678|B,0.,0.,0.93680122||Version=EM64W -G09RevD.01|State=1-A1|HF=-83.2246901|RMSD=6.462e-010|RMSF=6.325e-005| ZeroPoint=0.0700706|Thermal=0.07391|Dipole=0.,0.,-2.1894996|DipoleDeri v=0.2038038,0.,0.,0.,0.1719045,0.0372333,0.,0.0605662,0.1660218,0.1798 794,0.0138115,0.032243,0.0138112,0.1958299,-0.0186142,0.0524421,-0.030 2779,0.1660347,0.1798794,-0.0138115,-0.032243,-0.0138112,0.1958299,-0. 0186142,-0.0524421,-0.0302779,0.1660347,-0.1045757,0.,0.,0.,-0.4051385 ,0.0880629,0.,-0.0138292,-0.1964935,-0.3300128,-0.1301379,-0.076241,-0 .1301505,-0.179714,-0.0440186,0.0119892,0.0069214,-0.1964762,-0.330012 8,0.1301379,0.076241,0.1301505,-0.179714,-0.0440186,-0.0119892,0.00692 14,-0.1964762,-0.198609,0.,0.,0.,-0.198646,-0.0000123,0.,0.0000203,-0. 692699,0.3996774,0.,0.,0.,0.3996416,-0.000049,0.,-0.0000684,0.7839933| Polar=24.1104774,0.,24.1097692,0.,-0.0004386,22.9538696|PG=C03V [C3(B1 N1),3SGV(H2)]|NImag=0||0.05922789,0.,0.40261284,0.,-0.12829749,0.08775 562,0.00221268,-0.00281936,-0.00036046,0.31676660,0.03194792,-0.014604 70,-0.01583248,-0.14869005,0.14507412,-0.01389156,0.00760407,0.0030600 1,-0.11110888,0.06414874,0.08775562,0.00221268,0.00281936,0.00036046,- 0.02301339,-0.01738364,-0.01353110,0.31676660,-0.03194792,-0.01460470, -0.01583248,0.01738364,0.01062137,0.00822840,0.14869005,0.14507413,0.0 1389156,0.00760407,0.00306001,0.01353110,0.00822840,0.00306001,0.11110 888,0.06414874,0.08775562,0.00081801,0.,0.,-0.00015663,-0.00017848,-0. 00070881,-0.00015663,0.00017848,0.00070881,0.03140449,0.,0.00165453,-0 .00131832,-0.00034590,-0.00047215,0.00089835,0.00034590,-0.00047215,0. 00089835,0.,0.20892974,0.,-0.00002855,-0.00667788,-0.00057087,0.000332 11,0.00191972,0.00057087,0.00033211,0.00191972,0.,-0.04801569,0.050218 72,-0.00062034,0.00007818,-0.00042359,-0.00016620,-0.00035143,-0.00113 240,0.00144540,0.00036222,0.00114170,0.00204493,-0.00091787,0.00052877 ,0.16454843,-0.00008924,-0.00000844,-0.00106302,-0.00018401,-0.0004625 8,0.00016467,0.00036222,0.00102714,0.00065916,-0.01632615,-0.00791091, -0.00552819,0.07687069,0.07578580,-0.00000218,-0.00066045,0.00191972,- 0.00057305,0.00032833,0.00191972,0.00002472,0.00001427,-0.00667788,0.0 0505194,0.00230617,0.00436696,0.04158281,0.02400784,0.05021872,-0.0006 2034,-0.00007818,0.00042359,0.00144540,-0.00036222,-0.00114170,-0.0001 6620,0.00035143,0.00113240,0.00204493,0.00091787,-0.00052877,-0.012888 83,0.00770414,0.00452317,0.16454843,0.00008924,-0.00000844,-0.00106302 ,-0.00036222,0.00102714,0.00065916,0.00018401,-0.00046258,0.00016467,0 .01632615,-0.00791091,-0.00552819,-0.00770414,0.00702284,0.00322203,-0 .07687069,0.07578580,0.00000218,-0.00066045,0.00191972,-0.00002472,0.0 0001427,-0.00667788,0.00057305,0.00032833,0.00191972,-0.00505194,0.002 30617,0.00436696,-0.00452317,0.00322203,0.00436696,-0.04158281,0.02400 784,0.05021872,-0.06395534,0.,0.,-0.29874961,0.13555861,0.12138067,-0. 29874961,-0.13555861,-0.12138067,0.00042222,0.,0.,0.00038586,-0.000021 32,-0.02205341,0.00038586,0.00002132,0.02205341,0.71363151,0.,-0.37701 370,0.14015880,0.13555830,-0.14222021,-0.07007911,-0.13555830,-0.14222 021,-0.07007911,0.,0.00037317,0.02546478,-0.00002170,0.00040997,-0.012 73276,0.00002170,0.00040997,-0.01273276,0.,0.71363056,0.,0.11174194,-0 .08618672,0.09677111,-0.05587074,-0.08618666,-0.09677111,-0.05587074,- 0.08618666,0.,0.00156296,-0.01413303,-0.00135248,-0.00078057,-0.014133 52,0.00135248,-0.00078057,-0.01413352,0.,-0.00000242,0.35757081,0.0007 2516,0.,0.,0.00166072,-0.00054017,0.02013346,0.00166072,0.00054017,-0. 02013346,-0.03642150,0.,0.,-0.15474852,-0.06831641,-0.02855362,-0.1547 4852,0.06831641,0.02855362,-0.05337077,0.,0.,0.39524177,0.,0.00197222, 0.02324827,-0.00054013,0.00103699,-0.01162415,0.00054013,0.00103699,-0 .01162415,0.,-0.19419115,0.03297144,-0.06831647,-0.07586394,-0.0164853 0,0.06831647,-0.07586394,-0.01648530,0.,-0.05336903,-0.00000215,0.,0.3 9524176,0.,0.00269725,-0.00485073,0.00233583,-0.00134866,-0.00485039,- 0.00233583,-0.00134866,-0.00485039,0.,0.04136092,-0.04198092,-0.035821 38,-0.02068124,-0.04198013,0.03582138,-0.02068124,-0.04198013,0.,0.000 00275,-0.05660986,0.,0.00000052,0.19710026||0.,0.00010217,-0.00005919, 0.00008848,-0.00005108,-0.00005919,-0.00008848,-0.00005108,-0.00005919 ,0.,-0.00011396,0.00004478,0.00009870,0.00005698,0.00004478,-0.0000987 0,0.00005698,0.00004478,0.,0.,0.00008589,0.,0.,-0.00004268|||@ IT IS THE BEHAVIOR AND DISTRIBUTION OF THE ELECTRONS AROUND THE NUCLEUS THAT GIVES THE FUNDAMENTAL CHARACTER OF AN ATOM: IT MUST BE THE SAME FOR MOLECULES. -- C. A. COULSON, 1951 Job cpu time: 0 days 0 hours 0 minutes 54.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 10 14:31:51 2018.