Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13280. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 16-May-2019 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\aab1817\Desktop\comp lab\aab1817_add_freq_c3v.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral= grid=ultrafine ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=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=-5,75=-5/1,2,3; 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=4/3(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=-5,75=-5/1,2,3; 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=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; -------------------------------------------------------------------- Adduct optimisation and frequency analysis, with forced C3v symmetry -------------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 0.82338 -0.47538 -1.0968 H -0.82338 -0.47538 -1.0968 H 0. 0.95076 -1.0968 H -1.0141 0.58549 1.24175 H 0. -1.17099 1.24175 H 1.0141 0.58549 1.24175 B 0. 0. 0.9368 N 0. 0. -0.73127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.0186 estimate D2E/DX2 ! ! R2 R(2,8) 1.0186 estimate D2E/DX2 ! ! R3 R(3,8) 1.0186 estimate D2E/DX2 ! ! R4 R(4,7) 1.21 estimate D2E/DX2 ! ! R5 R(5,7) 1.21 estimate D2E/DX2 ! ! R6 R(6,7) 1.21 estimate D2E/DX2 ! ! R7 R(7,8) 1.6681 estimate D2E/DX2 ! ! A1 A(4,7,5) 113.8746 estimate D2E/DX2 ! ! A2 A(4,7,6) 113.8746 estimate D2E/DX2 ! ! A3 A(4,7,8) 104.5965 estimate D2E/DX2 ! ! A4 A(5,7,6) 113.8746 estimate D2E/DX2 ! ! A5 A(5,7,8) 104.5965 estimate D2E/DX2 ! ! A6 A(6,7,8) 104.5965 estimate D2E/DX2 ! ! A7 A(1,8,2) 107.8683 estimate D2E/DX2 ! ! A8 A(1,8,3) 107.8683 estimate D2E/DX2 ! ! A9 A(1,8,7) 111.0301 estimate D2E/DX2 ! ! A10 A(2,8,3) 107.8683 estimate D2E/DX2 ! ! A11 A(2,8,7) 111.0301 estimate D2E/DX2 ! ! A12 A(3,8,7) 111.0301 estimate D2E/DX2 ! ! D1 D(4,7,8,1) 180.0 estimate D2E/DX2 ! ! D2 D(4,7,8,2) -60.0 estimate D2E/DX2 ! ! D3 D(4,7,8,3) 60.0 estimate D2E/DX2 ! ! D4 D(5,7,8,1) -60.0 estimate D2E/DX2 ! ! D5 D(5,7,8,2) 60.0 estimate D2E/DX2 ! ! D6 D(5,7,8,3) 180.0 estimate D2E/DX2 ! ! D7 D(6,7,8,1) 60.0 estimate D2E/DX2 ! ! D8 D(6,7,8,2) 180.0 estimate D2E/DX2 ! ! D9 D(6,7,8,3) -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 0.823380 -0.475379 -1.096802 2 1 0 -0.823380 -0.475379 -1.096802 3 1 0 0.000000 0.950758 -1.096802 4 1 0 -1.014104 0.585493 1.241745 5 1 0 0.000000 -1.170987 1.241745 6 1 0 1.014104 0.585493 1.241745 7 5 0 0.000000 0.000000 0.936801 8 7 0 0.000000 0.000000 -0.731267 --------------------------------------------------------------------- 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 2.575001 2.575001 0.000000 5 H 2.575001 2.575001 3.157626 2.028209 0.000000 6 H 2.575001 3.157626 2.575001 2.028209 2.028209 7 B 2.244880 2.244880 2.244880 1.210042 1.210042 8 N 1.018605 1.018605 1.018605 2.294338 2.294338 6 7 8 6 H 0.000000 7 B 1.210042 0.000000 8 N 2.294338 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 1.096801 2 1 0 -0.823380 -0.475379 1.096801 3 1 0 0.823380 -0.475379 1.096801 4 1 0 0.000000 -1.170987 -1.241747 5 1 0 -1.014104 0.585493 -1.241747 6 1 0 1.014104 0.585493 -1.241747 7 5 0 0.000000 0.000000 -0.936803 8 7 0 0.000000 0.000000 0.731265 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4684174 17.4992443 17.4992443 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 40.4349403894 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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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=2594141. 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) = -83.2246889129 A.U. after 11 cycles NFock= 11 Conv=0.41D-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 0.22063 Alpha virt. eigenvalues -- 0.22063 0.24956 0.45500 0.45500 0.47855 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 1.44148 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 -0.01934 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 B 1S -0.00001 0.99298 -0.02703 0.00000 0.00000 32 2S -0.00017 0.05630 0.03784 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.04741 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.04741 35 2PZ 0.00021 0.00146 0.04152 0.00000 0.00000 36 3S -0.00073 -0.02600 -0.01980 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00000 -0.00181 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00000 -0.00181 39 3PZ -0.00024 -0.00134 -0.00934 0.00000 0.00000 40 4XX 0.00000 -0.00921 -0.00343 0.00000 0.00079 41 4YY 0.00000 -0.00921 -0.00343 0.00000 -0.00079 42 4ZZ 0.00046 -0.00924 0.01344 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00091 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00730 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00730 46 8 N 1S 0.99264 -0.00011 -0.20477 0.00000 0.00000 47 2S 0.03475 0.00002 0.42801 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.49483 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.49483 50 2PZ 0.00085 0.00036 0.06394 0.00000 0.00000 51 3S 0.00450 0.00152 0.43480 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 0.25310 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00000 0.25310 54 3PZ -0.00033 -0.00170 0.02086 0.00000 0.00000 55 4XX -0.00828 -0.00020 -0.00880 0.00000 -0.01243 56 4YY -0.00828 -0.00020 -0.00880 0.00000 0.01243 57 4ZZ -0.00847 -0.00058 -0.00782 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 -0.01435 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.01945 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.01945 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 -0.84306 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 -0.84306 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 -0.84306 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 0.15905 -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 0.15905 -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 B 1S 0.16043 -0.09551 0.00000 0.00000 -0.01378 32 2S -0.24181 0.16417 0.00000 0.00000 0.01916 33 2PX 0.00000 0.00000 0.37435 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.37435 0.00000 35 2PZ -0.07407 -0.23494 0.00000 0.00000 -0.11812 36 3S -0.15365 0.13998 0.00000 0.00000 0.21156 37 3PX 0.00000 0.00000 0.15728 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.15728 0.00000 39 3PZ -0.01272 -0.04996 0.00000 0.00000 -0.22368 40 4XX 0.00312 0.01772 0.00000 0.02099 -0.00123 41 4YY 0.00312 0.01772 0.00000 -0.02099 -0.00123 42 4ZZ -0.01028 -0.03164 0.00000 0.00000 -0.00569 43 4XY 0.00000 0.00000 0.02424 0.00000 0.00000 44 4XZ 0.00000 0.00000 -0.00596 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.00596 0.00000 46 8 N 1S 0.01264 0.05033 0.00000 0.00000 -0.13142 47 2S -0.02581 -0.12067 0.00000 0.00000 0.19937 48 2PX 0.00000 0.00000 -0.07188 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 -0.07188 0.00000 50 2PZ 0.39115 0.38006 0.00000 0.00000 0.16052 51 3S -0.05279 -0.22895 0.00000 0.00000 1.77329 52 3PX 0.00000 0.00000 -0.02332 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 -0.02332 0.00000 54 3PZ 0.24651 0.25603 0.00000 0.00000 0.30133 55 4XX 0.00144 -0.00034 0.00000 0.00554 -0.04114 56 4YY 0.00144 -0.00034 0.00000 -0.00554 -0.04114 57 4ZZ -0.00291 0.01054 0.00000 0.00000 -0.02853 58 4XY 0.00000 0.00000 0.00640 0.00000 0.00000 59 4XZ 0.00000 0.00000 -0.01586 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.01586 0.00000 11 12 13 14 15 (E)--V (E)--V (A1)--V (E)--V (E)--V Eigenvalues -- 0.10580 0.10580 0.18568 0.22063 0.22063 1 1 H 1S 0.00000 0.13876 -0.04232 -0.05440 0.00000 2 2S 0.00000 1.57183 -0.43321 -0.10331 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 0.04712 7 2S 1.36125 -0.78592 -0.43321 0.05165 0.08947 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 -0.04712 12 2S -1.36125 -0.78592 -0.43321 0.05165 -0.08947 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 0.10419 0.00000 17 2S 0.00000 0.02726 0.31444 1.89444 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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-0.00020 0.00000 0.00000 0.00000 54 3PZ -0.00194 -0.00993 0.00002 0.00001 0.00011 55 4XX 0.00000 0.00006 0.00000 0.00000 0.00000 56 4YY 0.00000 -0.00011 0.00000 0.00000 0.00000 57 4ZZ 0.00002 0.00030 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00003 0.00000 0.00000 0.00000 59 4XZ 0.00003 0.00027 0.00000 0.00000 0.00000 60 4YZ 0.00001 0.00009 0.00000 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 B 1S -0.00164 -0.00449 -0.00007 -0.00002 -0.00001 32 2S 0.02551 0.04451 0.00098 0.00033 0.00008 33 2PX 0.05854 0.06298 0.00037 0.00066 0.00031 34 2PY 0.01951 0.02099 0.00066 0.00007 0.00010 35 2PZ 0.00485 0.00519 0.00013 0.00004 0.00009 36 3S 0.02295 0.04356 0.00036 0.00012 0.00002 37 3PX 0.02848 0.04516 -0.00002 0.00012 0.00005 38 3PY 0.00949 0.01505 0.00012 0.00010 0.00002 39 3PZ 0.00131 0.00202 0.00002 0.00001 0.00002 40 4XX 0.00350 0.00488 0.00006 -0.00001 0.00001 41 4YY -0.00027 -0.00079 -0.00001 -0.00001 -0.00001 42 4ZZ -0.00074 -0.00269 -0.00002 -0.00001 -0.00001 43 4XY 0.00298 0.00116 0.00003 0.00000 0.00002 44 4XZ 0.00035 0.00014 0.00000 0.00001 -0.00001 45 4YZ 0.00012 0.00005 0.00001 0.00000 0.00000 46 8 N 1S 0.00000 0.00007 0.00000 0.00000 0.00000 47 2S -0.00003 -0.00142 0.00000 0.00000 0.00000 48 2PX -0.00002 -0.00058 0.00000 0.00000 0.00000 49 2PY -0.00001 -0.00019 0.00000 0.00000 0.00000 50 2PZ -0.00007 -0.00260 0.00000 0.00000 0.00000 51 3S -0.00159 -0.00921 -0.00001 0.00000 0.00004 52 3PX -0.00010 -0.00059 0.00000 0.00000 0.00000 53 3PY -0.00003 -0.00020 0.00000 0.00000 0.00000 54 3PZ -0.00194 -0.00993 0.00002 0.00001 0.00011 55 4XX 0.00000 0.00006 0.00000 0.00000 0.00000 56 4YY 0.00000 -0.00011 0.00000 0.00000 0.00000 57 4ZZ 0.00002 0.00030 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00003 0.00000 0.00000 0.00000 59 4XZ 0.00003 0.00027 0.00000 0.00000 0.00000 60 4YZ 0.00001 0.00009 0.00000 0.00000 0.00000 31 32 33 34 35 31 7 B 1S 2.04321 32 2S 0.00018 0.18005 33 2PX 0.00000 0.00000 0.28477 34 2PY 0.00000 0.00000 0.00000 0.28477 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.12482 36 3S -0.02516 0.09821 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.07333 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.07333 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.01533 40 4XX -0.00187 0.00218 0.00000 0.00000 0.00000 41 4YY -0.00187 0.00218 0.00000 0.00000 0.00000 42 4ZZ -0.00149 -0.00393 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 N 1S 0.00000 -0.00005 0.00000 0.00000 -0.00094 47 2S -0.00001 0.00050 0.00000 0.00000 0.01636 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 -0.00022 0.00729 0.00000 0.00000 0.04451 51 3S 0.00025 -0.00444 0.00000 0.00000 0.04502 52 3PX 0.00000 0.00000 0.00134 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00134 0.00000 54 3PZ -0.00273 0.01607 0.00000 0.00000 0.05583 55 4XX 0.00000 -0.00010 0.00000 0.00000 -0.00009 56 4YY 0.00000 -0.00010 0.00000 0.00000 -0.00009 57 4ZZ -0.00005 0.00089 0.00000 0.00000 -0.00162 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00100 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00100 0.00000 36 37 38 39 40 36 3S 0.08854 37 3PX 0.00000 0.04948 38 3PY 0.00000 0.00000 0.04948 39 3PZ 0.00000 0.00000 0.00000 0.00549 40 4XX 0.00291 0.00000 0.00000 0.00000 0.00172 41 4YY 0.00291 0.00000 0.00000 0.00000 -0.00001 42 4ZZ -0.00362 0.00000 0.00000 0.00000 -0.00037 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 N 1S 0.00059 0.00000 0.00000 -0.00015 0.00000 47 2S -0.00895 0.00000 0.00000 0.00188 -0.00015 48 2PX 0.00000 -0.00275 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 -0.00275 0.00000 0.00000 50 2PZ 0.00206 0.00000 0.00000 0.00657 -0.00049 51 3S -0.02821 0.00000 0.00000 0.00979 -0.00170 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 0.00226 0.00000 0.00000 0.00779 -0.00334 55 4XX -0.00003 0.00000 0.00000 0.00006 0.00001 56 4YY -0.00003 0.00000 0.00000 0.00006 0.00000 57 4ZZ 0.00108 0.00000 0.00000 -0.00032 0.00003 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00052 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00052 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00172 42 4ZZ -0.00037 0.00275 43 4XY 0.00000 0.00000 0.00118 44 4XZ 0.00000 0.00000 0.00000 0.00018 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00018 46 8 N 1S 0.00000 -0.00014 0.00000 0.00000 0.00000 47 2S -0.00015 0.00360 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00061 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00061 50 2PZ -0.00049 0.00744 0.00000 0.00000 0.00000 51 3S -0.00170 0.00847 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00077 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00000 0.00077 54 3PZ -0.00334 0.00915 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 N 1S 2.05991 47 2S -0.02647 0.39926 48 2PX 0.00000 0.00000 0.50005 49 2PY 0.00000 0.00000 0.00000 0.50005 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.60307 51 3S -0.03326 0.33385 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.13182 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.13182 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.20259 55 4XX -0.00065 -0.00515 0.00000 0.00000 0.00000 56 4YY -0.00065 -0.00515 0.00000 0.00000 0.00000 57 4ZZ -0.00064 -0.00615 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 0.48856 52 3PX 0.00000 0.12921 53 3PY 0.00000 0.00000 0.12921 54 3PZ 0.00000 0.00000 0.00000 0.25351 55 4XX -0.00518 0.00000 0.00000 0.00000 0.00067 56 4YY -0.00518 0.00000 0.00000 0.00000 -0.00002 57 4ZZ -0.00764 0.00000 0.00000 0.00000 0.00009 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 0.00067 57 4ZZ 0.00009 0.00051 58 4XY 0.00000 0.00000 0.00049 59 4XZ 0.00000 0.00000 0.00000 0.00126 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00126 Gross orbital populations: 1 1 1 H 1S 0.50803 2 2S 0.16573 3 3PX 0.00416 4 3PY 0.01324 5 3PZ 0.00657 6 2 H 1S 0.50803 7 2S 0.16573 8 3PX 0.01097 9 3PY 0.00643 10 3PZ 0.00657 11 3 H 1S 0.50803 12 2S 0.16573 13 3PX 0.01097 14 3PY 0.00643 15 3PZ 0.00657 16 4 H 1S 0.52246 17 2S 0.58889 18 3PX 0.00107 19 3PY 0.00363 20 3PZ 0.00090 21 5 H 1S 0.52246 22 2S 0.58889 23 3PX 0.00299 24 3PY 0.00171 25 3PZ 0.00090 26 6 H 1S 0.52246 27 2S 0.58889 28 3PX 0.00299 29 3PY 0.00171 30 3PZ 0.00090 31 7 B 1S 1.99158 32 2S 0.51485 33 2PX 0.60232 34 2PY 0.60232 35 2PZ 0.31529 36 3S 0.33514 37 3PX 0.25533 38 3PY 0.25533 39 3PZ 0.04272 40 4XX 0.01262 41 4YY 0.01262 42 4ZZ 0.00903 43 4XY 0.00958 44 4XZ 0.00280 45 4YZ 0.00280 46 8 N 1S 1.99170 47 2S 0.78805 48 2PX 0.80878 49 2PY 0.80878 50 2PZ 0.92303 51 3S 0.84749 52 3PX 0.43256 53 3PY 0.43256 54 3PZ 0.57287 55 4XX -0.01099 56 4YY -0.01099 57 4ZZ -0.01309 58 4XY 0.00459 59 4XZ 0.00812 60 4YZ 0.00812 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418972 -0.021358 -0.021358 0.003400 -0.001439 -0.001439 2 H -0.021358 0.418972 -0.021358 -0.001439 -0.001439 0.003400 3 H -0.021358 -0.021358 0.418972 -0.001439 0.003400 -0.001439 4 H 0.003400 -0.001439 -0.001439 0.766715 -0.020038 -0.020038 5 H -0.001439 -0.001439 0.003400 -0.020038 0.766715 -0.020038 6 H -0.001439 0.003400 -0.001439 -0.020038 -0.020038 0.766715 7 B -0.017535 -0.017535 -0.017535 0.417343 0.417343 0.417343 8 N 0.338484 0.338484 0.338484 -0.027546 -0.027546 -0.027546 7 8 1 H -0.017535 0.338484 2 H -0.017535 0.338484 3 H -0.017535 0.338484 4 H 0.417343 -0.027546 5 H 0.417343 -0.027546 6 H 0.417343 -0.027546 7 B 3.582085 0.182847 8 N 0.182847 6.475925 Mulliken charges: 1 1 H 0.302272 2 H 0.302272 3 H 0.302272 4 H -0.116958 5 H -0.116958 6 H -0.116958 7 B 0.035643 8 N -0.591584 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315232 8 N 0.315232 Electronic spatial extent (au): = 117.9535 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5651 Tot= 5.5651 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= 1.5918 ZZZ= 18.3936 XYY= 0.0000 XXY= -1.5918 XXZ= 8.1087 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1087 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2964 YYYY= -34.2964 ZZZZ= -106.7228 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= 4.043494038936D+01 E-N=-2.729564496691D+02 KE= 8.236638148139D+01 Symmetry A' KE= 7.822409998807D+01 Symmetry A" KE= 4.142281493317D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.413431 21.956808 2 (A1)--O -6.674655 10.799454 3 (A1)--O -0.947388 1.854135 4 (E)--O -0.547838 1.347937 5 (E)--O -0.547838 1.347937 6 (A1)--O -0.503767 1.216539 7 (A1)--O -0.346818 1.213973 8 (E)--O -0.266991 0.723204 9 (E)--O -0.266991 0.723204 10 (A1)--V 0.028115 1.063501 11 (E)--V 0.105803 1.056162 12 (E)--V 0.105803 1.056162 13 (A1)--V 0.185675 1.078830 14 (E)--V 0.220633 0.666549 15 (E)--V 0.220633 0.666549 16 (A1)--V 0.249556 1.207404 17 (E)--V 0.455002 1.389708 18 (E)--V 0.455002 1.389708 19 (A1)--V 0.478554 1.641502 20 (E)--V 0.652939 1.724199 21 (E)--V 0.652939 1.724199 22 (A1)--V 0.668621 2.060968 23 (A1)--V 0.788715 2.228192 24 (E)--V 0.801333 2.818010 25 (E)--V 0.801333 2.818010 26 (A1)--V 0.887371 2.302798 27 (E)--V 0.956546 2.076315 28 (E)--V 0.956546 2.076315 29 (A1)--V 0.999416 2.325138 30 (E)--V 1.184980 2.115829 31 (E)--V 1.184980 2.115829 32 (A1)--V 1.441475 2.589150 33 (E)--V 1.549008 2.505683 34 (E)--V 1.549008 2.505683 35 (A1)--V 1.660681 2.851516 36 (E)--V 1.760697 2.729959 37 (E)--V 1.760697 2.729959 38 (A2)--V 2.005154 2.906545 39 (A2)--V 2.086576 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 2.294348 3.614705 45 (E)--V 2.443094 3.301690 46 (E)--V 2.443094 3.301690 47 (A1)--V 2.447980 3.174348 48 (E)--V 2.691514 3.490043 49 (E)--V 2.691514 3.490043 50 (A1)--V 2.724475 3.721903 51 (E)--V 2.906414 3.974053 52 (E)--V 2.906414 3.974053 53 (A1)--V 3.040189 4.391616 54 (A1)--V 3.163380 5.630164 55 (E)--V 3.218765 4.592785 56 (E)--V 3.218765 4.592785 57 (E)--V 3.401671 5.212720 58 (E)--V 3.401671 5.212720 59 (A1)--V 3.637070 7.738852 60 (A1)--V 4.113344 9.217335 Total kinetic energy from orbitals= 8.236638148139D+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: Adduct optimisation and frequency analysis, with forced C3v symm 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 0.55199 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 0.55199 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 0.55199 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 B 7 S Cor( 1S) 1.99948 -6.58903 32 B 7 S Val( 2S) 0.85099 0.04279 33 B 7 S Ryd( 3S) 0.00019 0.80499 34 B 7 S Ryd( 4S) 0.00001 3.57321 35 B 7 px Val( 2p) 0.95392 0.11550 36 B 7 px Ryd( 3p) 0.00097 0.44952 37 B 7 py Val( 2p) 0.95392 0.11550 38 B 7 py Ryd( 3p) 0.00097 0.44952 39 B 7 pz Val( 2p) 0.40526 0.09575 40 B 7 pz Ryd( 3p) 0.00133 0.48330 41 B 7 dxy Ryd( 3d) 0.00093 1.98434 42 B 7 dxz Ryd( 3d) 0.00008 1.70339 43 B 7 dyz Ryd( 3d) 0.00008 1.70339 44 B 7 dx2y2 Ryd( 3d) 0.00093 1.98434 45 B 7 dz2 Ryd( 3d) 0.00143 1.93878 46 N 8 S Cor( 1S) 1.99973 -14.26088 47 N 8 S Val( 2S) 1.43848 -0.67187 48 N 8 S Ryd( 3S) 0.00104 1.39021 49 N 8 S Ryd( 4S) 0.00000 3.83675 50 N 8 px Val( 2p) 1.44429 -0.27996 51 N 8 px Ryd( 3p) 0.00046 0.76248 52 N 8 py Val( 2p) 1.44429 -0.27996 53 N 8 py Ryd( 3p) 0.00046 0.76248 54 N 8 pz Val( 2p) 1.62710 -0.30118 55 N 8 pz Ryd( 3p) 0.00337 0.79996 56 N 8 dxy Ryd( 3d) 0.00029 2.38732 57 N 8 dxz Ryd( 3d) 0.00111 2.16251 58 N 8 dyz Ryd( 3d) 0.00111 2.16251 59 N 8 dx2y2 Ryd( 3d) 0.00029 2.38732 60 N 8 dz2 Ryd( 3d) 0.00004 2.30071 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 -0.05878 0.00000 1.05827 0.00052 1.05878 H 5 -0.05878 0.00000 1.05827 0.00052 1.05878 H 6 -0.05878 0.00000 1.05827 0.00052 1.05878 B 7 -0.17048 1.99948 3.16409 0.00692 5.17048 N 8 -0.96209 1.99973 5.95417 0.00819 7.96209 ======================================================================= * 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) B 7 [core]2S( 0.85)2p( 2.31) N 8 [core]2S( 1.44)2p( 4.52) 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 8 ( 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 8 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 8 ( 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 8 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 8 ( 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 8 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 7 ( 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 7 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 7 ( 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 7 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 7 ( 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 7 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) B 7 - N 8 ( 18.11%) 0.4256* B 7 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 ( 81.89%) 0.9049* N 8 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 8. (1.99947) CR ( 1) B 7 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 9. (1.99973) CR ( 1) N 8 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 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%)p50.95( 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%)p50.95( 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%)p50.95( 98.08%) 34. (0.00100) RY*( 1) B 7 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 35. (0.00100) RY*( 2) B 7 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 36. (0.00067) RY*( 3) B 7 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 37. (0.00002) RY*( 4) B 7 s( 98.99%)p 0.00( 0.14%)d 0.01( 0.87%) 38. (0.00000) RY*( 5) B 7 s( 98.41%)p 0.02( 1.59%)d 0.00( 0.00%) 39. (0.00000) RY*( 6) B 7 s( 0.00%)p 1.00( 1.81%)d54.31( 98.19%) 40. (0.00000) RY*( 7) B 7 s( 0.00%)p 1.00( 5.84%)d16.14( 94.16%) 41. (0.00000) RY*( 8) B 7 s( 0.00%)p 1.00( 6.04%)d15.57( 93.96%) 42. (0.00000) RY*( 9) B 7 s( 0.00%)p 1.00( 1.61%)d61.16( 98.39%) 43. (0.00000) RY*(10) B 7 s( 0.75%)p 6.79( 5.07%)d99.99( 94.18%) 44. (0.00048) RY*( 1) N 8 s( 59.91%)p 0.63( 37.73%)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 45. (0.00032) RY*( 2) N 8 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 46. (0.00032) RY*( 3) N 8 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 47. (0.00003) RY*( 4) N 8 s( 38.63%)p 1.59( 61.31%)d 0.00( 0.06%) 48. (0.00000) RY*( 5) N 8 s( 99.68%)p 0.00( 0.32%)d 0.00( 0.00%) 49. (0.00000) RY*( 6) N 8 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 50. (0.00000) RY*( 7) N 8 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 51. (0.00000) RY*( 8) N 8 s( 0.00%)p 1.00( 99.67%)d 0.00( 0.33%) 52. (0.00000) RY*( 9) N 8 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 53. (0.00000) RY*(10) N 8 s( 1.85%)p 0.31( 0.57%)d52.74( 97.58%) 54. (0.00812) BD*( 1) H 1 - N 8 ( 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 8 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 8 ( 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 8 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 8 ( 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 8 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 7 ( 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 7 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 7 ( 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 7 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 7 ( 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 7 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) B 7 - N 8 ( 81.89%) 0.9049* B 7 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 ( 18.11%) -0.4256* N 8 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 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 8 111.0 270.0 -- -- -- 67.3 90.0 1.7 2. BD ( 1) H 2 - N 8 111.0 30.0 -- -- -- 67.3 210.0 1.7 3. BD ( 1) H 3 - N 8 111.0 150.0 -- -- -- 67.3 330.0 1.7 4. BD ( 1) H 4 - B 7 75.4 90.0 -- -- -- 106.6 270.0 2.0 5. BD ( 1) H 5 - B 7 75.4 330.0 -- -- -- 106.6 150.0 2.0 6. BD ( 1) H 6 - B 7 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 8 / 35. RY*( 2) B 7 0.52 1.22 0.023 1. BD ( 1) H 1 - N 8 / 60. BD*( 1) B 7 - N 8 0.81 0.94 0.025 2. BD ( 1) H 2 - N 8 / 60. BD*( 1) B 7 - N 8 0.81 0.94 0.025 3. BD ( 1) H 3 - N 8 / 60. BD*( 1) B 7 - N 8 0.81 0.94 0.025 4. BD ( 1) H 4 - B 7 / 54. BD*( 1) H 1 - N 8 2.15 0.76 0.036 4. BD ( 1) H 4 - B 7 / 60. BD*( 1) B 7 - N 8 0.54 0.61 0.016 5. BD ( 1) H 5 - B 7 / 56. BD*( 1) H 3 - N 8 2.15 0.76 0.036 5. BD ( 1) H 5 - B 7 / 60. BD*( 1) B 7 - N 8 0.54 0.61 0.016 6. BD ( 1) H 6 - B 7 / 55. BD*( 1) H 2 - N 8 2.15 0.76 0.036 6. BD ( 1) H 6 - B 7 / 60. BD*( 1) B 7 - N 8 0.54 0.61 0.016 7. BD ( 1) B 7 - N 8 / 10. RY*( 1) H 1 0.73 1.32 0.028 7. BD ( 1) B 7 - N 8 / 14. RY*( 1) H 2 0.73 1.32 0.028 7. BD ( 1) B 7 - N 8 / 18. RY*( 1) H 3 0.73 1.32 0.028 7. BD ( 1) B 7 - N 8 / 54. BD*( 1) H 1 - N 8 1.47 1.02 0.035 7. BD ( 1) B 7 - N 8 / 55. BD*( 1) H 2 - N 8 1.47 1.02 0.035 7. BD ( 1) B 7 - N 8 / 56. BD*( 1) H 3 - N 8 1.47 1.02 0.035 8. CR ( 1) B 7 / 60. BD*( 1) B 7 - N 8 1.02 6.86 0.075 9. CR ( 1) N 8 / 36. RY*( 3) B 7 0.92 14.87 0.104 9. CR ( 1) N 8 / 60. BD*( 1) B 7 - N 8 0.51 14.53 0.077 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6BN) 1. BD ( 1) H 1 - N 8 1.99648 -0.67477 60(g),35(v) 2. BD ( 1) H 2 - N 8 1.99648 -0.67477 60(g) 3. BD ( 1) H 3 - N 8 1.99648 -0.67477 60(g) 4. BD ( 1) H 4 - B 7 1.99085 -0.33981 54(v),60(g) 5. BD ( 1) H 5 - B 7 1.99085 -0.33981 56(v),60(g) 6. BD ( 1) H 6 - B 7 1.99085 -0.33981 55(v),60(g) 7. BD ( 1) B 7 - N 8 1.99381 -0.59796 54(g),55(g),56(g),10(v) 14(v),18(v) 8. CR ( 1) B 7 1.99947 -6.58909 60(g) 9. CR ( 1) N 8 1.99973 -14.26075 36(v),60(g) 10. RY*( 1) H 1 0.00119 0.71999 11. RY*( 2) H 1 0.00022 2.29792 12. RY*( 3) H 1 0.00021 2.15137 13. RY*( 4) H 1 0.00001 2.96011 14. RY*( 1) H 2 0.00119 0.71999 15. RY*( 2) H 2 0.00022 2.29792 16. RY*( 3) H 2 0.00021 2.15137 17. RY*( 4) H 2 0.00001 2.96011 18. RY*( 1) H 3 0.00119 0.71999 19. RY*( 2) H 3 0.00022 2.29792 20. RY*( 3) H 3 0.00021 2.15137 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) B 7 0.00100 0.54822 35. RY*( 2) B 7 0.00100 0.54822 36. RY*( 3) B 7 0.00067 0.60728 37. RY*( 4) B 7 0.00002 0.82440 38. RY*( 5) B 7 0.00000 3.51455 39. RY*( 6) B 7 0.00000 1.95200 40. RY*( 7) B 7 0.00000 1.63079 41. RY*( 8) B 7 0.00000 1.63810 42. RY*( 9) B 7 0.00000 1.94468 43. RY*( 10) B 7 0.00000 1.83580 44. RY*( 1) N 8 0.00048 1.25772 45. RY*( 2) N 8 0.00032 2.28892 46. RY*( 3) N 8 0.00032 2.28892 47. RY*( 4) N 8 0.00003 0.95480 48. RY*( 5) N 8 0.00000 3.82322 49. RY*( 6) N 8 0.00000 2.25285 50. RY*( 7) N 8 0.00000 0.76438 51. RY*( 8) N 8 0.00000 0.76598 52. RY*( 9) N 8 0.00000 2.25125 53. RY*( 10) N 8 0.00000 2.29889 54. BD*( 1) H 1 - N 8 0.00812 0.41800 55. BD*( 1) H 2 - N 8 0.00812 0.41800 56. BD*( 1) H 3 - N 8 0.00812 0.41800 57. BD*( 1) H 4 - B 7 0.00206 0.48687 58. BD*( 1) H 5 - B 7 0.00206 0.48687 59. BD*( 1) H 6 - B 7 0.00206 0.48687 60. BD*( 1) B 7 - N 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 -0.000085517 0.000049373 0.000052717 2 1 0.000085517 0.000049373 0.000052717 3 1 0.000000000 -0.000098746 0.000052717 4 1 0.000100114 -0.000057801 -0.000039666 5 1 0.000000000 0.000115602 -0.000039666 6 1 -0.000100114 -0.000057801 -0.000039666 7 5 0.000000000 0.000000000 0.000019619 8 7 0.000000000 0.000000000 -0.000058772 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115602 RMS 0.000059945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000121867 RMS 0.000057715 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=-3.30798371D-07 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00029611 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.43D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92488 -0.00011 0.00000 -0.00025 -0.00025 1.92464 R2 1.92488 -0.00011 0.00000 -0.00025 -0.00025 1.92464 R3 1.92488 -0.00011 0.00000 -0.00025 -0.00025 1.92464 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 -0.00010 0.00000 -0.00051 -0.00051 3.15169 A1 1.98749 0.00001 0.00000 0.00006 0.00006 1.98755 A2 1.98749 0.00001 0.00000 0.00006 0.00006 1.98755 A3 1.82555 -0.00001 0.00000 -0.00008 -0.00008 1.82547 A4 1.98749 0.00001 0.00000 0.00006 0.00006 1.98755 A5 1.82555 -0.00001 0.00000 -0.00008 -0.00008 1.82547 A6 1.82555 -0.00001 0.00000 -0.00008 -0.00008 1.82547 A7 1.88266 0.00001 0.00000 0.00008 0.00008 1.88274 A8 1.88266 0.00001 0.00000 0.00008 0.00008 1.88274 A9 1.93784 -0.00001 0.00000 -0.00008 -0.00008 1.93776 A10 1.88266 0.00001 0.00000 0.00008 0.00008 1.88274 A11 1.93784 -0.00001 0.00000 -0.00008 -0.00008 1.93776 A12 1.93784 -0.00001 0.00000 -0.00008 -0.00008 1.93776 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 0.000058 0.000300 YES Maximum Displacement 0.000531 0.001800 YES RMS Displacement 0.000296 0.001200 YES Predicted change in Energy=-1.653992D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.0186 -DE/DX = -0.0001 ! ! R2 R(2,8) 1.0186 -DE/DX = -0.0001 ! ! R3 R(3,8) 1.0186 -DE/DX = -0.0001 ! ! R4 R(4,7) 1.21 -DE/DX = -0.0001 ! ! R5 R(5,7) 1.21 -DE/DX = -0.0001 ! ! R6 R(6,7) 1.21 -DE/DX = -0.0001 ! ! R7 R(7,8) 1.6681 -DE/DX = -0.0001 ! ! A1 A(4,7,5) 113.8746 -DE/DX = 0.0 ! ! A2 A(4,7,6) 113.8746 -DE/DX = 0.0 ! ! A3 A(4,7,8) 104.5965 -DE/DX = 0.0 ! ! A4 A(5,7,6) 113.8746 -DE/DX = 0.0 ! ! A5 A(5,7,8) 104.5965 -DE/DX = 0.0 ! ! A6 A(6,7,8) 104.5965 -DE/DX = 0.0 ! ! A7 A(1,8,2) 107.8683 -DE/DX = 0.0 ! ! A8 A(1,8,3) 107.8683 -DE/DX = 0.0 ! ! A9 A(1,8,7) 111.0301 -DE/DX = 0.0 ! ! A10 A(2,8,3) 107.8683 -DE/DX = 0.0 ! ! A11 A(2,8,7) 111.0301 -DE/DX = 0.0 ! ! A12 A(3,8,7) 111.0301 -DE/DX = 0.0 ! ! D1 D(4,7,8,1) 180.0 -DE/DX = 0.0 ! ! D2 D(4,7,8,2) -60.0 -DE/DX = 0.0 ! ! D3 D(4,7,8,3) 60.0 -DE/DX = 0.0 ! ! D4 D(5,7,8,1) -60.0 -DE/DX = 0.0 ! ! D5 D(5,7,8,2) 60.0 -DE/DX = 0.0 ! ! D6 D(5,7,8,3) 180.0 -DE/DX = 0.0 ! ! D7 D(6,7,8,1) 60.0 -DE/DX = 0.0 ! ! D8 D(6,7,8,2) 180.0 -DE/DX = 0.0 ! ! D9 D(6,7,8,3) -60.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.823380 -0.475379 -1.096802 2 1 0 -0.823380 -0.475379 -1.096802 3 1 0 0.000000 0.950758 -1.096802 4 1 0 -1.014104 0.585493 1.241745 5 1 0 0.000000 -1.170987 1.241745 6 1 0 1.014104 0.585493 1.241745 7 5 0 0.000000 0.000000 0.936801 8 7 0 0.000000 0.000000 -0.731267 --------------------------------------------------------------------- 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 2.575001 2.575001 0.000000 5 H 2.575001 2.575001 3.157626 2.028209 0.000000 6 H 2.575001 3.157626 2.575001 2.028209 2.028209 7 B 2.244880 2.244880 2.244880 1.210042 1.210042 8 N 1.018605 1.018605 1.018605 2.294338 2.294338 6 7 8 6 H 0.000000 7 B 1.210042 0.000000 8 N 2.294338 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 1.096801 2 1 0 -0.823380 -0.475379 1.096801 3 1 0 0.823380 -0.475379 1.096801 4 1 0 0.000000 -1.170987 -1.241747 5 1 0 -1.014104 0.585493 -1.241747 6 1 0 1.014104 0.585493 -1.241747 7 5 0 0.000000 0.000000 -0.936803 8 7 0 0.000000 0.000000 0.731265 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4684174 17.4992443 17.4992443 1|1| IMPERIAL COLLEGE-SKCH-135-010|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|AAB18 17|16-May-2019|0||# opt freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=conn ectivity integral=grid=ultrafine||Adduct optimisation and frequency an alysis, with forced C3v symmetry||0,1|H,0.8233803014,-0.4753788375,-1. 0968023|H,-0.8233802999,-0.4753788401,-1.0968023|H,-0.0000000015,0.950 7576759,-1.0968023|H,-1.0141043782,0.5854934331,1.24174519|H,0.0000000 018,-1.170986871,1.24174519|H,1.0141043764,0.5854934363,1.24174519|B,0 .,-0.0000000006,0.93680147|N,0.,-0.0000000006,-0.73126684||Version=EM6 4W-G09RevD.01|State=1-A1|HF=-83.2246889|RMSD=4.084e-009|RMSF=5.994e-00 5|Dipole=0.,0.,-2.1894896|Quadrupole=0.1321124,0.1321124,-0.2642248,0. ,0.,0.|PG=C03V [C3(B1N1),3SGV(H2)]||@ IT IS BETTER TO THINK YOU ARE HALF DRY THAN TO KNOW YOU ARE ALL WET. -- SNOOPY Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 16 15:38:28 2019. 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=-5,75=-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: "\\icnas2.cc.ic.ac.uk\aab1817\Desktop\comp lab\aab1817_add_freq_c3v.chk" -------------------------------------------------------------------- Adduct optimisation and frequency analysis, with forced C3v symmetry -------------------------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. H,0,0.8233803014,-0.4753788375,-1.0968023 H,0,-0.8233802999,-0.4753788401,-1.0968023 H,0,-0.0000000015,0.9507576759,-1.0968023 H,0,-1.0141043782,0.5854934331,1.24174519 H,0,0.0000000018,-1.170986871,1.24174519 H,0,1.0141043764,0.5854934363,1.24174519 B,0,0.,-0.0000000006,0.93680147 N,0,0.,-0.0000000006,-0.73126684 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.0186 calculate D2E/DX2 analytically ! ! R2 R(2,8) 1.0186 calculate D2E/DX2 analytically ! ! R3 R(3,8) 1.0186 calculate D2E/DX2 analytically ! ! R4 R(4,7) 1.21 calculate D2E/DX2 analytically ! ! R5 R(5,7) 1.21 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.21 calculate D2E/DX2 analytically ! ! R7 R(7,8) 1.6681 calculate D2E/DX2 analytically ! ! A1 A(4,7,5) 113.8746 calculate D2E/DX2 analytically ! ! A2 A(4,7,6) 113.8746 calculate D2E/DX2 analytically ! ! A3 A(4,7,8) 104.5965 calculate D2E/DX2 analytically ! ! A4 A(5,7,6) 113.8746 calculate D2E/DX2 analytically ! ! A5 A(5,7,8) 104.5965 calculate D2E/DX2 analytically ! ! A6 A(6,7,8) 104.5965 calculate D2E/DX2 analytically ! ! A7 A(1,8,2) 107.8683 calculate D2E/DX2 analytically ! ! A8 A(1,8,3) 107.8683 calculate D2E/DX2 analytically ! ! A9 A(1,8,7) 111.0301 calculate D2E/DX2 analytically ! ! A10 A(2,8,3) 107.8683 calculate D2E/DX2 analytically ! ! A11 A(2,8,7) 111.0301 calculate D2E/DX2 analytically ! ! A12 A(3,8,7) 111.0301 calculate D2E/DX2 analytically ! ! D1 D(4,7,8,1) 180.0 calculate D2E/DX2 analytically ! ! D2 D(4,7,8,2) -60.0 calculate D2E/DX2 analytically ! ! D3 D(4,7,8,3) 60.0 calculate D2E/DX2 analytically ! ! D4 D(5,7,8,1) -60.0 calculate D2E/DX2 analytically ! ! D5 D(5,7,8,2) 60.0 calculate D2E/DX2 analytically ! ! D6 D(5,7,8,3) 180.0 calculate D2E/DX2 analytically ! ! D7 D(6,7,8,1) 60.0 calculate D2E/DX2 analytically ! ! D8 D(6,7,8,2) 180.0 calculate D2E/DX2 analytically ! ! D9 D(6,7,8,3) -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 0.823380 -0.475379 -1.096802 2 1 0 -0.823380 -0.475379 -1.096802 3 1 0 0.000000 0.950758 -1.096802 4 1 0 -1.014104 0.585493 1.241745 5 1 0 0.000000 -1.170987 1.241745 6 1 0 1.014104 0.585493 1.241745 7 5 0 0.000000 0.000000 0.936801 8 7 0 0.000000 0.000000 -0.731267 --------------------------------------------------------------------- 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 2.575001 2.575001 0.000000 5 H 2.575001 2.575001 3.157626 2.028209 0.000000 6 H 2.575001 3.157626 2.575001 2.028209 2.028209 7 B 2.244880 2.244880 2.244880 1.210042 1.210042 8 N 1.018605 1.018605 1.018605 2.294338 2.294338 6 7 8 6 H 0.000000 7 B 1.210042 0.000000 8 N 2.294338 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 1.096801 2 1 0 -0.823380 -0.475379 1.096801 3 1 0 0.823380 -0.475379 1.096801 4 1 0 0.000000 -1.170987 -1.241747 5 1 0 -1.014104 0.585493 -1.241747 6 1 0 1.014104 0.585493 -1.241747 7 5 0 0.000000 0.000000 -0.936803 8 7 0 0.000000 0.000000 0.731265 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4684174 17.4992443 17.4992443 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 40.4349403894 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: "\\icnas2.cc.ic.ac.uk\aab1817\Desktop\comp lab\aab1817_add_freq_c3v.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=2594141. 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) = -83.2246889129 A.U. after 1 cycles NFock= 1 Conv=0.48D-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=2563751. 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 7.32D-04. 15 vectors produced by pass 4 Test12= 3.06D-15 6.67D-09 XBig12= 9.69D-09 3.39D-05. 8 vectors produced by pass 5 Test12= 3.06D-15 6.67D-09 XBig12= 4.74D-12 6.91D-07. 1 vectors produced by pass 6 Test12= 3.06D-15 6.67D-09 XBig12= 2.40D-15 1.25D-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 0.22063 Alpha virt. eigenvalues -- 0.22063 0.24956 0.45500 0.45500 0.47855 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 1.44148 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 -0.01934 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 B 1S -0.00001 0.99298 -0.02703 0.00000 0.00000 32 2S -0.00017 0.05630 0.03784 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.04741 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.04741 35 2PZ 0.00021 0.00146 0.04152 0.00000 0.00000 36 3S -0.00073 -0.02600 -0.01980 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00000 -0.00181 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00000 -0.00181 39 3PZ -0.00024 -0.00134 -0.00934 0.00000 0.00000 40 4XX 0.00000 -0.00921 -0.00343 0.00000 0.00079 41 4YY 0.00000 -0.00921 -0.00343 0.00000 -0.00079 42 4ZZ 0.00046 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0.00000 0.00000 0.00000 0.00000 0.00077 54 3PZ -0.00334 0.00915 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 N 1S 2.05991 47 2S -0.02647 0.39926 48 2PX 0.00000 0.00000 0.50005 49 2PY 0.00000 0.00000 0.00000 0.50005 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.60307 51 3S -0.03326 0.33385 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.13182 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.13182 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.20259 55 4XX -0.00065 -0.00515 0.00000 0.00000 0.00000 56 4YY -0.00065 -0.00515 0.00000 0.00000 0.00000 57 4ZZ -0.00064 -0.00615 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 0.48856 52 3PX 0.00000 0.12921 53 3PY 0.00000 0.00000 0.12921 54 3PZ 0.00000 0.00000 0.00000 0.25351 55 4XX -0.00518 0.00000 0.00000 0.00000 0.00067 56 4YY -0.00518 0.00000 0.00000 0.00000 -0.00002 57 4ZZ -0.00764 0.00000 0.00000 0.00000 0.00009 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 0.00067 57 4ZZ 0.00009 0.00051 58 4XY 0.00000 0.00000 0.00049 59 4XZ 0.00000 0.00000 0.00000 0.00126 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00126 Gross orbital populations: 1 1 1 H 1S 0.50803 2 2S 0.16573 3 3PX 0.00416 4 3PY 0.01324 5 3PZ 0.00657 6 2 H 1S 0.50803 7 2S 0.16573 8 3PX 0.01097 9 3PY 0.00643 10 3PZ 0.00657 11 3 H 1S 0.50803 12 2S 0.16573 13 3PX 0.01097 14 3PY 0.00643 15 3PZ 0.00657 16 4 H 1S 0.52246 17 2S 0.58889 18 3PX 0.00107 19 3PY 0.00363 20 3PZ 0.00090 21 5 H 1S 0.52246 22 2S 0.58889 23 3PX 0.00299 24 3PY 0.00171 25 3PZ 0.00090 26 6 H 1S 0.52246 27 2S 0.58889 28 3PX 0.00299 29 3PY 0.00171 30 3PZ 0.00090 31 7 B 1S 1.99158 32 2S 0.51485 33 2PX 0.60232 34 2PY 0.60232 35 2PZ 0.31529 36 3S 0.33514 37 3PX 0.25533 38 3PY 0.25533 39 3PZ 0.04272 40 4XX 0.01262 41 4YY 0.01262 42 4ZZ 0.00903 43 4XY 0.00958 44 4XZ 0.00280 45 4YZ 0.00280 46 8 N 1S 1.99170 47 2S 0.78805 48 2PX 0.80878 49 2PY 0.80878 50 2PZ 0.92303 51 3S 0.84749 52 3PX 0.43256 53 3PY 0.43256 54 3PZ 0.57287 55 4XX -0.01099 56 4YY -0.01099 57 4ZZ -0.01309 58 4XY 0.00459 59 4XZ 0.00812 60 4YZ 0.00812 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418972 -0.021358 -0.021358 0.003400 -0.001439 -0.001439 2 H -0.021358 0.418972 -0.021358 -0.001439 -0.001439 0.003400 3 H -0.021358 -0.021358 0.418972 -0.001439 0.003400 -0.001439 4 H 0.003400 -0.001439 -0.001439 0.766715 -0.020038 -0.020038 5 H -0.001439 -0.001439 0.003400 -0.020038 0.766715 -0.020038 6 H -0.001439 0.003400 -0.001439 -0.020038 -0.020038 0.766715 7 B -0.017535 -0.017535 -0.017535 0.417343 0.417343 0.417343 8 N 0.338484 0.338484 0.338484 -0.027546 -0.027546 -0.027546 7 8 1 H -0.017535 0.338484 2 H -0.017535 0.338484 3 H -0.017535 0.338484 4 H 0.417343 -0.027546 5 H 0.417343 -0.027546 6 H 0.417343 -0.027546 7 B 3.582085 0.182847 8 N 0.182847 6.475925 Mulliken charges: 1 1 H 0.302272 2 H 0.302272 3 H 0.302272 4 H -0.116958 5 H -0.116958 6 H -0.116958 7 B 0.035643 8 N -0.591584 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315232 8 N 0.315232 APT charges: 1 1 H 0.180589 2 H 0.180589 3 H 0.180589 4 H -0.235384 5 H -0.235386 6 H -0.235386 7 B 0.527719 8 N -0.363327 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 B -0.178437 8 N 0.178440 Electronic spatial extent (au): = 117.9535 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5651 Tot= 5.5651 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= 1.5918 ZZZ= 18.3936 XYY= 0.0000 XXY= -1.5918 XXZ= 8.1087 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1087 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2964 YYYY= -34.2964 ZZZZ= -106.7228 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= 4.043494038936D+01 E-N=-2.729564493541D+02 KE= 8.236638137634D+01 Symmetry A' KE= 7.822409991376D+01 Symmetry A" KE= 4.142281462582D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.413431 21.956808 2 (A1)--O -6.674655 10.799454 3 (A1)--O -0.947388 1.854135 4 (E)--O -0.547838 1.347937 5 (E)--O -0.547838 1.347937 6 (A1)--O -0.503767 1.216539 7 (A1)--O -0.346818 1.213973 8 (E)--O -0.266991 0.723204 9 (E)--O -0.266991 0.723204 10 (A1)--V 0.028115 1.063501 11 (E)--V 0.105803 1.056162 12 (E)--V 0.105803 1.056162 13 (A1)--V 0.185675 1.078830 14 (E)--V 0.220633 0.666549 15 (E)--V 0.220633 0.666549 16 (A1)--V 0.249556 1.207405 17 (E)--V 0.455002 1.389708 18 (E)--V 0.455002 1.389708 19 (A1)--V 0.478554 1.641502 20 (E)--V 0.652939 1.724199 21 (E)--V 0.652939 1.724199 22 (A1)--V 0.668621 2.060968 23 (A1)--V 0.788715 2.228192 24 (E)--V 0.801333 2.818010 25 (E)--V 0.801333 2.818010 26 (A1)--V 0.887371 2.302798 27 (E)--V 0.956546 2.076315 28 (E)--V 0.956546 2.076315 29 (A1)--V 0.999416 2.325138 30 (E)--V 1.184980 2.115829 31 (E)--V 1.184980 2.115829 32 (A1)--V 1.441475 2.589150 33 (E)--V 1.549008 2.505683 34 (E)--V 1.549008 2.505683 35 (A1)--V 1.660681 2.851516 36 (E)--V 1.760697 2.729959 37 (E)--V 1.760697 2.729959 38 (A2)--V 2.005154 2.906545 39 (A2)--V 2.086576 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 2.294348 3.614705 45 (E)--V 2.443094 3.301690 46 (E)--V 2.443094 3.301690 47 (A1)--V 2.447980 3.174348 48 (E)--V 2.691514 3.490043 49 (E)--V 2.691514 3.490043 50 (A1)--V 2.724475 3.721903 51 (E)--V 2.906414 3.974053 52 (E)--V 2.906414 3.974053 53 (A1)--V 3.040189 4.391616 54 (A1)--V 3.163380 5.630164 55 (E)--V 3.218765 4.592785 56 (E)--V 3.218765 4.592785 57 (E)--V 3.401671 5.212720 58 (E)--V 3.401671 5.212720 59 (A1)--V 3.637070 7.738852 60 (A1)--V 4.113344 9.217335 Total kinetic energy from orbitals= 8.236638137634D+01 Exact polarizability: 24.110 0.000 24.110 0.000 0.000 22.953 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: Adduct optimisation and frequency analysis, with forced C3v symm 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 0.55199 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 0.55199 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 0.55199 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 B 7 S Cor( 1S) 1.99948 -6.58903 32 B 7 S Val( 2S) 0.85099 0.04279 33 B 7 S Ryd( 3S) 0.00019 0.80499 34 B 7 S Ryd( 4S) 0.00001 3.57321 35 B 7 px Val( 2p) 0.95392 0.11550 36 B 7 px Ryd( 3p) 0.00097 0.44952 37 B 7 py Val( 2p) 0.95392 0.11550 38 B 7 py Ryd( 3p) 0.00097 0.44952 39 B 7 pz Val( 2p) 0.40526 0.09575 40 B 7 pz Ryd( 3p) 0.00133 0.48330 41 B 7 dxy Ryd( 3d) 0.00093 1.98434 42 B 7 dxz Ryd( 3d) 0.00008 1.70339 43 B 7 dyz Ryd( 3d) 0.00008 1.70339 44 B 7 dx2y2 Ryd( 3d) 0.00093 1.98434 45 B 7 dz2 Ryd( 3d) 0.00143 1.93878 46 N 8 S Cor( 1S) 1.99973 -14.26088 47 N 8 S Val( 2S) 1.43848 -0.67187 48 N 8 S Ryd( 3S) 0.00104 1.39021 49 N 8 S Ryd( 4S) 0.00000 3.83675 50 N 8 px Val( 2p) 1.44429 -0.27996 51 N 8 px Ryd( 3p) 0.00046 0.76248 52 N 8 py Val( 2p) 1.44429 -0.27996 53 N 8 py Ryd( 3p) 0.00046 0.76248 54 N 8 pz Val( 2p) 1.62710 -0.30118 55 N 8 pz Ryd( 3p) 0.00337 0.79996 56 N 8 dxy Ryd( 3d) 0.00029 2.38732 57 N 8 dxz Ryd( 3d) 0.00111 2.16251 58 N 8 dyz Ryd( 3d) 0.00111 2.16251 59 N 8 dx2y2 Ryd( 3d) 0.00029 2.38732 60 N 8 dz2 Ryd( 3d) 0.00004 2.30071 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 -0.05878 0.00000 1.05827 0.00052 1.05878 H 5 -0.05878 0.00000 1.05827 0.00052 1.05878 H 6 -0.05878 0.00000 1.05827 0.00052 1.05878 B 7 -0.17048 1.99948 3.16409 0.00692 5.17048 N 8 -0.96209 1.99973 5.95417 0.00819 7.96209 ======================================================================= * 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) B 7 [core]2S( 0.85)2p( 2.31) N 8 [core]2S( 1.44)2p( 4.52) 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 8 ( 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 8 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 8 ( 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 8 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 8 ( 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 8 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 7 ( 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 7 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 7 ( 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 7 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 7 ( 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 7 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) B 7 - N 8 ( 18.11%) 0.4256* B 7 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 ( 81.89%) 0.9049* N 8 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 8. (1.99947) CR ( 1) B 7 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 9. (1.99973) CR ( 1) N 8 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 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%)p50.95( 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%)p50.95( 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%)p50.95( 98.08%) 34. (0.00100) RY*( 1) B 7 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 35. (0.00100) RY*( 2) B 7 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 36. (0.00067) RY*( 3) B 7 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 37. (0.00002) RY*( 4) B 7 s( 98.99%)p 0.00( 0.14%)d 0.01( 0.87%) 38. (0.00000) RY*( 5) B 7 s( 98.41%)p 0.02( 1.59%)d 0.00( 0.00%) 39. (0.00000) RY*( 6) B 7 s( 0.00%)p 1.00( 1.81%)d54.31( 98.19%) 40. (0.00000) RY*( 7) B 7 s( 0.00%)p 1.00( 5.84%)d16.14( 94.16%) 41. (0.00000) RY*( 8) B 7 s( 0.00%)p 1.00( 6.04%)d15.57( 93.96%) 42. (0.00000) RY*( 9) B 7 s( 0.00%)p 1.00( 1.61%)d61.16( 98.39%) 43. (0.00000) RY*(10) B 7 s( 0.75%)p 6.79( 5.07%)d99.99( 94.18%) 44. (0.00048) RY*( 1) N 8 s( 59.91%)p 0.63( 37.73%)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 45. (0.00032) RY*( 2) N 8 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 46. (0.00032) RY*( 3) N 8 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 47. (0.00003) RY*( 4) N 8 s( 38.63%)p 1.59( 61.31%)d 0.00( 0.06%) 48. (0.00000) RY*( 5) N 8 s( 99.68%)p 0.00( 0.32%)d 0.00( 0.00%) 49. (0.00000) RY*( 6) N 8 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 50. (0.00000) RY*( 7) N 8 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 51. (0.00000) RY*( 8) N 8 s( 0.00%)p 1.00( 99.67%)d 0.00( 0.33%) 52. (0.00000) RY*( 9) N 8 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 53. (0.00000) RY*(10) N 8 s( 1.85%)p 0.31( 0.57%)d52.74( 97.58%) 54. (0.00812) BD*( 1) H 1 - N 8 ( 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 8 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 8 ( 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 8 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 8 ( 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 8 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 7 ( 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 7 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 7 ( 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 7 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 7 ( 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 7 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) B 7 - N 8 ( 81.89%) 0.9049* B 7 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 ( 18.11%) -0.4256* N 8 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 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 8 111.0 270.0 -- -- -- 67.3 90.0 1.7 2. BD ( 1) H 2 - N 8 111.0 30.0 -- -- -- 67.3 210.0 1.7 3. BD ( 1) H 3 - N 8 111.0 150.0 -- -- -- 67.3 330.0 1.7 4. BD ( 1) H 4 - B 7 75.4 90.0 -- -- -- 106.6 270.0 2.0 5. BD ( 1) H 5 - B 7 75.4 330.0 -- -- -- 106.6 150.0 2.0 6. BD ( 1) H 6 - B 7 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 8 / 35. RY*( 2) B 7 0.52 1.22 0.023 1. BD ( 1) H 1 - N 8 / 60. BD*( 1) B 7 - N 8 0.81 0.94 0.025 2. BD ( 1) H 2 - N 8 / 60. BD*( 1) B 7 - N 8 0.81 0.94 0.025 3. BD ( 1) H 3 - N 8 / 60. BD*( 1) B 7 - N 8 0.81 0.94 0.025 4. BD ( 1) H 4 - B 7 / 54. BD*( 1) H 1 - N 8 2.15 0.76 0.036 4. BD ( 1) H 4 - B 7 / 60. BD*( 1) B 7 - N 8 0.54 0.61 0.016 5. BD ( 1) H 5 - B 7 / 56. BD*( 1) H 3 - N 8 2.15 0.76 0.036 5. BD ( 1) H 5 - B 7 / 60. BD*( 1) B 7 - N 8 0.54 0.61 0.016 6. BD ( 1) H 6 - B 7 / 55. BD*( 1) H 2 - N 8 2.15 0.76 0.036 6. BD ( 1) H 6 - B 7 / 60. BD*( 1) B 7 - N 8 0.54 0.61 0.016 7. BD ( 1) B 7 - N 8 / 10. RY*( 1) H 1 0.73 1.32 0.028 7. BD ( 1) B 7 - N 8 / 14. RY*( 1) H 2 0.73 1.32 0.028 7. BD ( 1) B 7 - N 8 / 18. RY*( 1) H 3 0.73 1.32 0.028 7. BD ( 1) B 7 - N 8 / 54. BD*( 1) H 1 - N 8 1.47 1.02 0.035 7. BD ( 1) B 7 - N 8 / 55. BD*( 1) H 2 - N 8 1.47 1.02 0.035 7. BD ( 1) B 7 - N 8 / 56. BD*( 1) H 3 - N 8 1.47 1.02 0.035 8. CR ( 1) B 7 / 60. BD*( 1) B 7 - N 8 1.02 6.86 0.075 9. CR ( 1) N 8 / 36. RY*( 3) B 7 0.92 14.87 0.104 9. CR ( 1) N 8 / 60. BD*( 1) B 7 - N 8 0.51 14.53 0.077 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6BN) 1. BD ( 1) H 1 - N 8 1.99648 -0.67477 60(g),35(v) 2. BD ( 1) H 2 - N 8 1.99648 -0.67477 60(g) 3. BD ( 1) H 3 - N 8 1.99648 -0.67477 60(g) 4. BD ( 1) H 4 - B 7 1.99085 -0.33981 54(v),60(g) 5. BD ( 1) H 5 - B 7 1.99085 -0.33981 56(v),60(g) 6. BD ( 1) H 6 - B 7 1.99085 -0.33981 55(v),60(g) 7. BD ( 1) B 7 - N 8 1.99381 -0.59796 54(g),55(g),56(g),10(v) 14(v),18(v) 8. CR ( 1) B 7 1.99947 -6.58909 60(g) 9. CR ( 1) N 8 1.99973 -14.26075 36(v),60(g) 10. RY*( 1) H 1 0.00119 0.71999 11. RY*( 2) H 1 0.00022 2.29792 12. RY*( 3) H 1 0.00021 2.15137 13. RY*( 4) H 1 0.00001 2.96011 14. RY*( 1) H 2 0.00119 0.71999 15. RY*( 2) H 2 0.00022 2.29792 16. RY*( 3) H 2 0.00021 2.15137 17. RY*( 4) H 2 0.00001 2.96011 18. RY*( 1) H 3 0.00119 0.71999 19. RY*( 2) H 3 0.00022 2.29792 20. RY*( 3) H 3 0.00021 2.15137 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) B 7 0.00100 0.54822 35. RY*( 2) B 7 0.00100 0.54822 36. RY*( 3) B 7 0.00067 0.60728 37. RY*( 4) B 7 0.00002 0.82440 38. RY*( 5) B 7 0.00000 3.51455 39. RY*( 6) B 7 0.00000 1.95200 40. RY*( 7) B 7 0.00000 1.63079 41. RY*( 8) B 7 0.00000 1.63810 42. RY*( 9) B 7 0.00000 1.94468 43. RY*( 10) B 7 0.00000 1.83580 44. RY*( 1) N 8 0.00048 1.25772 45. RY*( 2) N 8 0.00032 2.28892 46. RY*( 3) N 8 0.00032 2.28892 47. RY*( 4) N 8 0.00003 0.95480 48. RY*( 5) N 8 0.00000 3.82322 49. RY*( 6) N 8 0.00000 2.25285 50. RY*( 7) N 8 0.00000 0.76438 51. RY*( 8) N 8 0.00000 0.76598 52. RY*( 9) N 8 0.00000 2.25125 53. RY*( 10) N 8 0.00000 2.29889 54. BD*( 1) H 1 - N 8 0.00812 0.41800 55. BD*( 1) H 2 - N 8 0.00812 0.41800 56. BD*( 1) H 3 - N 8 0.00812 0.41800 57. BD*( 1) H 4 - B 7 0.00206 0.48687 58. BD*( 1) H 5 - B 7 0.00206 0.48687 59. BD*( 1) H 6 - B 7 0.00206 0.48687 60. BD*( 1) B 7 - N 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 --- -0.0251 -0.0030 0.0010 17.1202 17.1228 37.1150 Low frequencies --- 265.7788 632.2026 639.3473 Diagonal vibrational polarizability: 2.5468338 2.5468371 5.0258935 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 -- 265.7788 632.2026 639.3473 Red. masses -- 1.0078 5.0013 1.0452 Frc consts -- 0.0419 1.1777 0.2517 IR Inten -- 0.0000 14.0340 3.5501 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 -0.21 0.00 0.00 2 1 0.22 -0.39 0.00 0.00 0.00 -0.36 -0.18 0.02 -0.51 3 1 0.22 0.39 0.00 0.00 0.00 -0.36 -0.18 -0.02 0.51 4 1 -0.36 0.00 0.00 0.00 0.03 0.29 -0.15 0.00 0.00 5 1 0.18 0.32 0.00 0.03 -0.02 0.29 -0.12 -0.02 0.40 6 1 0.18 -0.32 0.00 -0.03 -0.02 0.29 -0.12 0.02 -0.40 7 5 0.00 0.00 0.00 0.00 0.00 0.48 0.03 0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.00 -0.36 0.05 0.00 0.00 4 5 6 E E E Frequencies -- 639.3475 1069.3486 1069.3488 Red. masses -- 1.0452 1.3345 1.3345 Frc consts -- 0.2517 0.8991 0.8991 IR Inten -- 3.5508 40.5057 40.5049 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.17 0.59 -0.13 0.00 0.00 0.00 0.07 -0.45 2 1 0.02 -0.20 -0.29 -0.08 0.03 -0.39 -0.03 0.11 0.22 3 1 -0.02 -0.20 -0.29 -0.08 -0.03 0.39 0.03 0.11 0.22 4 1 0.00 -0.11 0.46 0.17 0.00 0.00 0.00 -0.04 0.63 5 1 -0.02 -0.14 -0.23 0.07 0.06 -0.55 -0.06 -0.14 -0.31 6 1 0.02 -0.14 -0.23 0.07 -0.06 0.55 0.06 -0.14 -0.31 7 5 0.00 0.03 0.00 -0.14 0.00 0.00 0.00 0.14 0.00 8 7 0.00 0.05 0.00 0.11 0.00 0.00 0.00 -0.11 0.00 7 8 9 A1 E E Frequencies -- 1196.4658 1203.7727 1203.7728 Red. masses -- 1.1451 1.0609 1.0609 Frc consts -- 0.9659 0.9058 0.9058 IR Inten -- 109.0498 3.4984 3.4987 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 5 0.00 0.00 -0.11 -0.07 0.00 0.00 0.00 -0.07 0.00 8 7 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 10 11 12 A1 E E Frequencies -- 1329.3363 1676.2209 1676.2209 Red. masses -- 1.1792 1.0555 1.0555 Frc consts -- 1.2277 1.7474 1.7474 IR Inten -- 113.5308 27.5513 27.5509 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 5 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 8 7 0.00 0.00 -0.11 -0.06 0.00 0.00 0.00 -0.06 0.00 13 14 15 A1 E E Frequencies -- 2470.3336 2530.2799 2530.2803 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6740 4.2158 4.2158 IR Inten -- 67.2091 231.3289 231.3231 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 -0.02 0.00 0.00 0.00 0.78 0.21 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 5 0.00 0.00 -0.04 -0.10 0.00 0.00 0.00 -0.10 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A1 E E Frequencies -- 3462.6537 3579.5954 3579.5954 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2551 8.2447 8.2447 IR Inten -- 2.5089 27.9206 27.9211 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 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 -0.04 0.00 -0.08 0.00 -0.08 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 5 and mass 11.00931 Atom 8 has atomic number 7 and mass 14.00307 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.56486 103.13252 103.13252 X 0.00000 1.00000 0.00000 Y 0.00000 0.00000 1.00000 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): 73.46842 17.49924 17.49924 Zero-point vibrational energy 183949.2 (Joules/Mol) 43.96491 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 382.40 909.60 919.88 919.88 1538.55 (Kelvin) 1538.55 1721.45 1731.96 1731.96 1912.62 2411.70 2411.71 3554.25 3640.50 3640.50 4981.98 5150.23 5150.23 Zero-point correction= 0.070063 (Hartree/Particle) Thermal correction to Energy= 0.073903 Thermal correction to Enthalpy= 0.074847 Thermal correction to Gibbs Free Energy= 0.047603 Sum of electronic and zero-point Energies= -83.154626 Sum of electronic and thermal Energies= -83.150786 Sum of electronic and thermal Enthalpies= -83.149842 Sum of electronic and thermal Free Energies= -83.177086 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.375 12.007 57.341 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 18.013 Vibrational 44.597 6.045 3.095 Vibration 1 0.672 1.736 1.624 Q Log10(Q) Ln(Q) Total Bot 0.127134D-21 -21.895739 -50.416801 Total V=0 0.214153D+11 10.330725 23.787373 Vib (Bot) 0.968813D-32 -32.013760 -73.714406 Vib (Bot) 1 0.728707D+00 -0.137447 -0.316484 Vib (V=0) 0.163194D+01 0.212704 0.489768 Vib (V=0) 1 0.138375D+01 0.141057 0.324797 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 -0.000085520 0.000049375 0.000052718 2 1 0.000085520 0.000049375 0.000052718 3 1 0.000000000 -0.000098750 0.000052718 4 1 0.000100114 -0.000057801 -0.000039666 5 1 0.000000000 0.000115602 -0.000039666 6 1 -0.000100114 -0.000057801 -0.000039666 7 5 0.000000000 0.000000000 0.000019614 8 7 0.000000000 0.000000000 -0.000058771 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115602 RMS 0.000059945 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000121867 RMS 0.000057716 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 0.03560 0.03560 0.04218 0.04218 Eigenvalues --- 0.08070 0.09027 0.09027 0.10263 0.15513 Eigenvalues --- 0.15513 0.19047 0.22150 0.22150 0.23088 Eigenvalues --- 0.44918 0.44918 0.44983 Angle between quadratic step and forces= 23.34 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00032092 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 5.87D-09 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92488 -0.00011 0.00000 -0.00026 -0.00026 1.92463 R2 1.92488 -0.00011 0.00000 -0.00026 -0.00026 1.92463 R3 1.92488 -0.00011 0.00000 -0.00026 -0.00026 1.92463 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 -0.00010 0.00000 -0.00069 -0.00069 3.15151 A1 1.98749 0.00001 0.00000 -0.00001 -0.00001 1.98747 A2 1.98749 0.00001 0.00000 -0.00001 -0.00001 1.98747 A3 1.82555 -0.00001 0.00000 0.00002 0.00002 1.82557 A4 1.98749 0.00001 0.00000 -0.00001 -0.00001 1.98747 A5 1.82555 -0.00001 0.00000 0.00002 0.00002 1.82557 A6 1.82555 -0.00001 0.00000 0.00002 0.00002 1.82557 A7 1.88266 0.00001 0.00000 0.00013 0.00013 1.88279 A8 1.88266 0.00001 0.00000 0.00013 0.00013 1.88279 A9 1.93784 -0.00001 0.00000 -0.00012 -0.00012 1.93772 A10 1.88266 0.00001 0.00000 0.00013 0.00013 1.88279 A11 1.93784 -0.00001 0.00000 -0.00012 -0.00012 1.93772 A12 1.93784 -0.00001 0.00000 -0.00012 -0.00012 1.93772 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 0.000058 0.000300 YES Maximum Displacement 0.000575 0.001800 YES RMS Displacement 0.000321 0.001200 YES Predicted change in Energy=-1.747192D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.0186 -DE/DX = -0.0001 ! ! R2 R(2,8) 1.0186 -DE/DX = -0.0001 ! ! R3 R(3,8) 1.0186 -DE/DX = -0.0001 ! ! R4 R(4,7) 1.21 -DE/DX = -0.0001 ! ! R5 R(5,7) 1.21 -DE/DX = -0.0001 ! ! R6 R(6,7) 1.21 -DE/DX = -0.0001 ! ! R7 R(7,8) 1.6681 -DE/DX = -0.0001 ! ! A1 A(4,7,5) 113.8746 -DE/DX = 0.0 ! ! A2 A(4,7,6) 113.8746 -DE/DX = 0.0 ! ! A3 A(4,7,8) 104.5965 -DE/DX = 0.0 ! ! A4 A(5,7,6) 113.8746 -DE/DX = 0.0 ! ! A5 A(5,7,8) 104.5965 -DE/DX = 0.0 ! ! A6 A(6,7,8) 104.5965 -DE/DX = 0.0 ! ! A7 A(1,8,2) 107.8683 -DE/DX = 0.0 ! ! A8 A(1,8,3) 107.8683 -DE/DX = 0.0 ! ! A9 A(1,8,7) 111.0301 -DE/DX = 0.0 ! ! A10 A(2,8,3) 107.8683 -DE/DX = 0.0 ! ! A11 A(2,8,7) 111.0301 -DE/DX = 0.0 ! ! A12 A(3,8,7) 111.0301 -DE/DX = 0.0 ! ! D1 D(4,7,8,1) 180.0 -DE/DX = 0.0 ! ! D2 D(4,7,8,2) -60.0 -DE/DX = 0.0 ! ! D3 D(4,7,8,3) 60.0 -DE/DX = 0.0 ! ! D4 D(5,7,8,1) -60.0 -DE/DX = 0.0 ! ! D5 D(5,7,8,2) 60.0 -DE/DX = 0.0 ! ! D6 D(5,7,8,3) 180.0 -DE/DX = 0.0 ! ! D7 D(6,7,8,1) 60.0 -DE/DX = 0.0 ! ! D8 D(6,7,8,2) 180.0 -DE/DX = 0.0 ! ! D9 D(6,7,8,3) -60.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-010|Freq|RB3LYP|6-31G(d,p)|B1H6N1|AAB18 17|16-May-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3L YP/6-31G(d,p) Freq||Adduct optimisation and frequency analysis, with f orced C3v symmetry||0,1|H,0.8233803014,-0.4753788375,-1.0968023|H,-0.8 233802999,-0.4753788401,-1.0968023|H,-0.0000000015,0.9507576759,-1.096 8023|H,-1.0141043782,0.5854934331,1.24174519|H,0.0000000018,-1.1709868 71,1.24174519|H,1.0141043764,0.5854934363,1.24174519|B,0.,-0.000000000 6,0.93680147|N,0.,-0.0000000006,-0.73126684||Version=EM64W-G09RevD.01| State=1-A1|HF=-83.2246889|RMSD=4.791e-010|RMSF=5.995e-005|ZeroPoint=0. 0700625|Thermal=0.0739031|Dipole=0.,0.,-2.1894897|DipoleDeriv=0.179884 8,0.0138143,0.0322494,0.0138143,0.1958362,-0.0186192,0.0524563,-0.0302 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11551,0.00135068,-0.00077981,-0.01414385,-0.00000003,0.00155956,-0.014 14377,-0.00135063,-0.00077976,-0.01414377,-0.00000004,0.00000002,-0.05 649045,0.00000009,-0.00000005,0.35726820||0.00008552,-0.00004938,-0.00 005272,-0.00008552,-0.00004938,-0.00005272,0.,0.00009875,-0.00005272,- 0.00010011,0.00005780,0.00003967,0.,-0.00011560,0.00003967,0.00010011, 0.00005780,0.00003967,0.,0.,-0.00001961,0.,0.,0.00005877|||@ HE WHO LAUGHS LAST PROBABLY DIDN'T GET THE JOKE. Job cpu time: 0 days 0 hours 0 minutes 33.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 16 15:39:01 2019.