Entering Link 1 = C:\G09W\l1.exe PID= 4684. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 25-Feb-2013 ****************************************** %chk=H:\Third year computational\Hunt\NH3BH3\NH3BH3_FREQUENCY.chk --------------------------------------------------- # b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity --------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1,7; 99/5=1,9=1/99; ------------------- NH3BH3 optimisation ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: H 1.24149 -0.21988 1.14988 H 1.24145 -0.88592 -0.76535 H 1.24149 1.10578 -0.38453 H -1.09651 0.17854 -0.93375 H -1.09645 -0.89794 0.31226 H -1.09648 0.71939 0.6215 B 0.93657 0.00001 -0.00001 N -0.73112 0. 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.241487 -0.219884 1.149884 2 1 0 1.241445 -0.885922 -0.765352 3 1 0 1.241491 1.105776 -0.384526 4 1 0 -1.096510 0.178543 -0.933745 5 1 0 -1.096450 -0.897937 0.312261 6 1 0 -1.096477 0.719391 0.621503 7 5 0 0.936572 0.000006 -0.000009 8 7 0 -0.731121 0.000001 0.000003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027741 0.000000 3 H 2.027754 2.027779 0.000000 4 H 3.156974 2.574389 2.574422 0.000000 5 H 2.574358 2.574325 3.156952 1.646615 0.000000 6 H 2.574393 3.156941 2.574390 1.646606 1.646627 7 B 1.209784 1.209779 1.209775 2.244362 2.244325 8 N 2.293852 2.293828 2.293861 1.018465 1.018461 6 7 8 6 H 0.000000 7 B 2.244344 0.000000 8 N 1.018464 1.667693 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.241487 -0.219884 1.149884 2 1 0 1.241445 -0.885922 -0.765352 3 1 0 1.241491 1.105776 -0.384526 4 1 0 -1.096510 0.178543 -0.933745 5 1 0 -1.096450 -0.897937 0.312261 6 1 0 -1.096477 0.719391 0.621503 7 5 0 0.936572 0.000006 -0.000009 8 7 0 -0.731121 0.000001 0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4932166 17.5071904 17.5071112 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4429196633 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 60 RedAO= T NBF= 60 NBsUse= 60 1.00D-06 NBFU= 60 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=2651154. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2246891934 A.U. after 11 cycles Convg = 0.4738D-08 -V/T = 2.0104 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41340 -6.67453 -0.94746 -0.54792 -0.54791 Alpha occ. eigenvalues -- -0.50382 -0.34683 -0.26700 -0.26699 Alpha virt. eigenvalues -- 0.02816 0.10585 0.10585 0.18578 0.22070 Alpha virt. eigenvalues -- 0.22070 0.24968 0.45499 0.45499 0.47858 Alpha virt. eigenvalues -- 0.65291 0.65292 0.66859 0.78884 0.80141 Alpha virt. eigenvalues -- 0.80141 0.88744 0.95664 0.95665 0.99966 Alpha virt. eigenvalues -- 1.18494 1.18494 1.44166 1.54917 1.54918 Alpha virt. eigenvalues -- 1.66103 1.76102 1.76103 2.00519 2.08660 Alpha virt. eigenvalues -- 2.18108 2.18108 2.27050 2.27051 2.29457 Alpha virt. eigenvalues -- 2.44336 2.44337 2.44821 2.69201 2.69203 Alpha virt. eigenvalues -- 2.72450 2.90679 2.90681 3.04078 3.16380 Alpha virt. eigenvalues -- 3.21911 3.21911 3.40200 3.40202 3.63700 Alpha virt. eigenvalues -- 4.11359 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.41340 -6.67453 -0.94746 -0.54792 -0.54791 1 1 H 1S 0.00004 -0.00063 0.00784 -0.00559 0.01941 2 2S 0.00008 0.00507 0.00792 -0.00536 0.01859 3 3PX 0.00002 -0.00009 -0.00083 0.00016 -0.00057 4 3PY 0.00000 0.00006 0.00025 0.00084 0.00033 5 3PZ -0.00001 -0.00029 -0.00132 0.00029 -0.00037 6 2 H 1S 0.00004 -0.00063 0.00784 -0.01402 -0.01454 7 2S 0.00008 0.00507 0.00792 -0.01343 -0.01393 8 3PX 0.00002 -0.00009 -0.00083 0.00041 0.00043 9 3PY 0.00001 0.00022 0.00102 0.00019 -0.00066 10 3PZ 0.00001 0.00019 0.00088 -0.00070 0.00027 11 3 H 1S 0.00004 -0.00063 0.00783 0.01960 -0.00486 12 2S 0.00008 0.00507 0.00792 0.01877 -0.00466 13 3PX 0.00002 -0.00009 -0.00083 -0.00057 0.00014 14 3PY -0.00001 -0.00028 -0.00127 -0.00034 0.00039 15 3PZ 0.00000 0.00010 0.00044 0.00035 0.00080 16 4 H 1S 0.00022 0.00012 0.13832 0.07583 -0.26334 17 2S -0.00040 0.00134 0.01201 0.04276 -0.14850 18 3PX -0.00003 0.00023 0.00528 0.00181 -0.00629 19 3PY 0.00001 -0.00002 -0.00347 0.01101 0.00500 20 3PZ -0.00008 0.00013 0.01814 0.00474 -0.00820 21 5 H 1S 0.00022 0.00012 0.13832 -0.26597 0.06599 22 2S -0.00040 0.00134 0.01201 -0.14998 0.03722 23 3PX -0.00003 0.00023 0.00528 -0.00635 0.00158 24 3PY -0.00008 0.00012 0.01744 -0.00761 0.00601 25 3PZ 0.00003 -0.00004 -0.00606 0.00575 0.01042 26 6 H 1S 0.00022 0.00012 0.13832 0.19014 0.19734 27 2S -0.00040 0.00134 0.01201 0.10722 0.11128 28 3PX -0.00003 0.00023 0.00528 0.00454 0.00471 29 3PY 0.00006 -0.00010 -0.01397 0.00082 -0.01062 30 3PZ 0.00005 -0.00009 -0.01207 -0.01088 0.00199 31 7 B 1S -0.00001 0.99298 -0.02706 0.00001 -0.00001 32 2S -0.00017 0.05631 0.03785 -0.00001 0.00001 33 2PX -0.00021 -0.00146 -0.04156 0.00001 0.00000 34 2PY 0.00000 0.00000 0.00000 0.04725 0.00433 35 2PZ 0.00000 0.00000 0.00000 -0.00433 0.04725 36 3S -0.00073 -0.02601 -0.01981 -0.00001 0.00001 37 3PX 0.00024 0.00134 0.00934 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 -0.00180 -0.00016 39 3PZ 0.00000 0.00000 0.00000 0.00016 -0.00180 40 4XX 0.00046 -0.00924 0.01345 0.00000 0.00000 41 4YY 0.00000 -0.00921 -0.00343 0.00048 -0.00062 42 4ZZ 0.00000 -0.00921 -0.00343 -0.00048 0.00062 43 4XY 0.00000 0.00000 0.00000 -0.00728 -0.00067 44 4XZ 0.00000 0.00000 0.00000 0.00067 -0.00728 45 4YZ 0.00000 0.00000 0.00000 -0.00072 -0.00056 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 -0.00085 -0.00036 -0.06390 -0.00003 0.00003 49 2PY 0.00000 0.00000 0.00000 0.49278 0.04519 50 2PZ 0.00000 0.00000 0.00000 -0.04519 0.49278 51 3S 0.00450 0.00152 0.43475 0.00000 0.00000 52 3PX 0.00033 0.00170 -0.02084 -0.00002 0.00002 53 3PY 0.00000 0.00000 0.00000 0.25202 0.02311 54 3PZ 0.00000 0.00000 0.00000 -0.02311 0.25202 55 4XX -0.00847 -0.00058 -0.00782 0.00000 0.00000 56 4YY -0.00828 -0.00020 -0.00880 -0.00760 0.00983 57 4ZZ -0.00828 -0.00020 -0.00880 0.00760 -0.00983 58 4XY 0.00000 0.00000 0.00000 -0.01936 -0.00178 59 4XZ 0.00000 0.00000 0.00000 0.00178 -0.01936 60 4YZ 0.00000 0.00000 0.00000 0.01135 0.00878 6 7 8 9 10 O O O O V Eigenvalues -- -0.50382 -0.34683 -0.26700 -0.26699 0.02816 1 1 H 1S 0.10020 -0.13727 -0.06435 0.26415 0.01760 2 2S 0.07593 -0.14671 -0.07528 0.30902 -0.10512 3 3PX -0.00295 -0.00065 0.00117 -0.00481 0.00460 4 3PY 0.00137 -0.00112 0.00493 0.00228 0.00031 5 3PZ -0.00719 0.00588 0.00229 -0.00509 -0.00164 6 2 H 1S 0.10020 -0.13726 -0.19659 -0.18781 0.01760 7 2S 0.07594 -0.14670 -0.22998 -0.21971 -0.10513 8 3PX -0.00295 -0.00065 0.00358 0.00342 0.00460 9 3PY 0.00554 -0.00453 -0.00061 -0.00548 0.00126 10 3PZ 0.00478 -0.00392 -0.00548 0.00045 0.00109 11 3 H 1S 0.10020 -0.13727 0.26094 -0.07635 0.01760 12 2S 0.07594 -0.14670 0.30526 -0.08932 -0.10512 13 3PX -0.00295 -0.00065 -0.00475 0.00139 0.00460 14 3PY -0.00691 0.00566 -0.00456 0.00319 -0.00158 15 3PZ 0.00240 -0.00197 0.00320 0.00440 0.00055 16 4 H 1S -0.06600 -0.04109 -0.01569 0.06440 -0.06479 17 2S -0.03294 -0.06122 -0.01651 0.06777 -0.84324 18 3PX 0.00820 0.00995 0.00054 -0.00220 0.00241 19 3PY 0.00115 0.00055 -0.00159 -0.00060 -0.00224 20 3PZ -0.00602 -0.00288 -0.00057 0.00097 0.01169 21 5 H 1S -0.06603 -0.04109 0.06361 -0.01861 -0.06479 22 2S -0.03296 -0.06122 0.06694 -0.01959 -0.84321 23 3PX 0.00820 0.00995 -0.00217 0.00064 0.00241 24 3PY -0.00579 -0.00277 0.00084 -0.00083 0.01125 25 3PZ 0.00201 0.00096 -0.00080 -0.00146 -0.00391 26 6 H 1S -0.06601 -0.04109 -0.04793 -0.04579 -0.06479 27 2S -0.03295 -0.06122 -0.05044 -0.04818 -0.84320 28 3PX 0.00820 0.00995 0.00164 0.00156 0.00241 29 3PY 0.00464 0.00222 -0.00018 0.00139 -0.00901 30 3PZ 0.00400 0.00192 0.00142 -0.00045 -0.00778 31 7 B 1S -0.16045 0.09550 0.00000 0.00000 -0.01381 32 2S 0.24180 -0.16416 0.00000 0.00000 0.01917 33 2PX -0.07411 -0.23502 0.00000 0.00000 0.11806 34 2PY 0.00000 0.00000 0.37392 0.01872 0.00000 35 2PZ 0.00000 -0.00001 -0.01872 0.37392 0.00000 36 3S 0.15358 -0.13985 0.00000 0.00000 0.21201 37 3PX -0.01271 -0.04996 0.00000 0.00000 0.22365 38 3PY 0.00000 0.00000 0.15709 0.00787 -0.00001 39 3PZ 0.00000 0.00000 -0.00787 0.15709 0.00000 40 4XX 0.01028 0.03165 0.00000 0.00000 -0.00568 41 4YY -0.00313 -0.01772 0.01214 -0.01713 -0.00123 42 4ZZ -0.00313 -0.01772 -0.01214 0.01712 -0.00123 43 4XY 0.00000 0.00000 0.00595 0.00030 0.00000 44 4XZ 0.00000 0.00000 -0.00030 0.00595 0.00000 45 4YZ 0.00000 0.00000 -0.01977 -0.01402 0.00000 46 8 N 1S -0.01261 -0.05032 0.00000 0.00000 -0.13141 47 2S 0.02576 0.12065 0.00000 0.00000 0.19934 48 2PX 0.39120 0.38005 0.00001 0.00001 -0.16050 49 2PY 0.00003 0.00001 -0.07184 -0.00360 0.00000 50 2PZ -0.00003 -0.00001 0.00360 -0.07184 0.00000 51 3S 0.05270 0.22885 0.00001 0.00000 1.77364 52 3PX 0.24651 0.25598 0.00000 0.00001 -0.30132 53 3PY 0.00002 0.00001 -0.02332 -0.00117 0.00000 54 3PZ -0.00002 -0.00001 0.00117 -0.02332 -0.00001 55 4XX 0.00292 -0.01054 0.00000 0.00000 -0.02853 56 4YY -0.00144 0.00034 0.00321 -0.00452 -0.04114 57 4ZZ -0.00144 0.00034 -0.00321 0.00452 -0.04114 58 4XY 0.00000 0.00000 0.01585 0.00079 0.00000 59 4XZ 0.00000 0.00000 -0.00079 0.01585 0.00000 60 4YZ 0.00000 0.00000 -0.00522 -0.00370 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.10585 0.10585 0.18578 0.22070 0.22070 1 1 H 1S -0.00700 0.00194 -0.04530 -0.10305 0.01525 2 2S 0.02644 -0.00733 -0.31487 -1.87491 0.27749 3 3PX -0.00345 0.00096 0.01322 -0.00016 0.00002 4 3PY -0.00049 -0.00206 0.00073 0.00249 0.01675 5 3PZ -0.00050 -0.00028 -0.00384 0.00044 0.00321 6 2 H 1S 0.00518 0.00509 -0.04531 0.06473 0.08161 7 2S -0.01961 -0.01925 -0.31501 1.17769 1.48503 8 3PX 0.00255 0.00251 0.01322 0.00010 0.00013 9 3PY 0.00077 -0.00122 0.00296 -0.00885 0.00698 10 3PZ -0.00133 0.00097 0.00255 0.01021 -0.00813 11 3 H 1S 0.00182 -0.00703 -0.04530 0.03832 -0.09686 12 2S -0.00688 0.02661 -0.31496 0.69711 -1.76253 13 3PX 0.00090 -0.00347 0.01322 0.00006 -0.00015 14 3PY -0.00059 -0.00055 -0.00369 0.00528 0.00205 15 3PZ -0.00200 -0.00038 0.00128 0.01514 0.00600 16 4 H 1S 0.13366 -0.03708 0.04232 0.05381 -0.00797 17 2S 1.51499 -0.42026 0.43340 0.10270 -0.01519 18 3PX -0.00550 0.00153 0.00398 -0.01829 0.00271 19 3PY 0.00298 0.00749 0.00039 -0.00002 -0.00141 20 3PZ -0.00397 0.00269 -0.00201 -0.00100 -0.00012 21 5 H 1S -0.03472 0.13429 0.04233 -0.02000 0.05057 22 2S -0.39355 1.52217 0.43341 -0.03817 0.09657 23 3PX 0.00143 -0.00553 0.00398 0.00680 -0.01719 24 3PY 0.00369 -0.00356 -0.00194 -0.00009 -0.00104 25 3PZ 0.00709 0.00340 0.00067 -0.00137 -0.00019 26 6 H 1S -0.09895 -0.09722 0.04233 -0.03379 -0.04261 27 2S -1.12146 -1.10190 0.43342 -0.06450 -0.08135 28 3PX 0.00407 0.00400 0.00398 0.01149 0.01449 29 3PY -0.00624 0.00135 0.00155 0.00026 -0.00117 30 3PZ 0.00217 -0.00653 0.00134 -0.00125 0.00016 31 7 B 1S 0.00000 0.00000 0.03306 0.00000 0.00000 32 2S 0.00000 0.00000 -0.02350 0.00000 0.00001 33 2PX 0.00000 0.00000 0.36073 0.00002 0.00001 34 2PY 0.00265 0.03235 -0.00001 -0.01270 0.30244 35 2PZ 0.03234 -0.00265 -0.00002 0.30244 0.01271 36 3S 0.00004 -0.00003 -0.16923 0.00002 -0.00003 37 3PX 0.00001 0.00000 1.36352 0.00009 0.00008 38 3PY -0.01149 -0.14027 -0.00003 -0.07955 1.89271 39 3PZ -0.14026 0.01148 -0.00009 1.89259 0.07954 40 4XX 0.00000 0.00000 0.00821 0.00000 0.00000 41 4YY -0.00330 0.00250 -0.01402 0.01455 -0.00842 42 4ZZ 0.00330 -0.00250 -0.01402 -0.01455 0.00842 43 4XY -0.00050 -0.00615 0.00000 0.00060 -0.01423 44 4XZ -0.00615 0.00050 0.00000 -0.01423 -0.00060 45 4YZ -0.00289 -0.00381 0.00000 0.00973 0.01680 46 8 N 1S 0.00000 0.00000 -0.02415 0.00000 0.00000 47 2S 0.00000 0.00000 0.04939 0.00000 0.00000 48 2PX 0.00001 -0.00001 0.33378 0.00001 0.00000 49 2PY 0.03383 0.41326 0.00000 0.00024 -0.00554 50 2PZ 0.41327 -0.03383 -0.00001 -0.00555 -0.00023 51 3S 0.00002 0.00000 0.17962 0.00002 0.00003 52 3PX 0.00002 -0.00001 0.80223 0.00003 0.00003 53 3PY 0.08149 0.99568 0.00001 0.00814 -0.19355 54 3PZ 0.99566 -0.08149 0.00000 -0.19355 -0.00813 55 4XX 0.00000 0.00000 -0.03136 0.00000 0.00000 56 4YY -0.01001 0.00758 0.00650 -0.00156 0.00090 57 4ZZ 0.01001 -0.00758 0.00649 0.00156 -0.00090 58 4XY 0.00006 0.00070 0.00000 -0.00149 0.03553 59 4XZ 0.00070 -0.00006 0.00000 0.03553 0.00149 60 4YZ -0.00875 -0.01155 0.00000 -0.00104 -0.00180 16 17 18 19 20 V V V V V Eigenvalues 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0.01563 12 2S -0.44679 -0.24986 0.03961 -0.30016 0.28296 13 3PX 0.18230 0.21016 -0.03331 -0.06137 0.00776 14 3PY 0.88892 0.47090 -0.04105 -0.23568 0.01268 15 3PZ -0.31117 -0.14701 0.11987 0.08197 -0.00441 16 4 H 1S 0.24669 -0.34087 0.88819 0.07973 0.41634 17 2S 0.16491 -0.21412 0.55793 -0.11612 -0.23891 18 3PX 0.07335 -0.14200 0.37003 -0.05102 0.16671 19 3PY 0.05081 0.03650 -0.18111 -0.01659 -0.09848 20 3PZ 0.30973 -0.34684 0.88731 0.08675 0.51507 21 5 H 1S -0.47109 0.93968 -0.14890 0.07970 0.41634 22 2S -0.31493 0.59027 -0.09353 -0.11615 -0.23892 23 3PX -0.14005 0.39142 -0.06203 -0.05104 0.16669 24 3PY -0.53265 0.90329 -0.15356 0.08340 0.49532 25 3PZ 0.18156 -0.31931 0.02062 -0.02900 -0.17225 26 6 H 1S 0.22439 -0.59876 -0.73931 0.07971 0.41633 27 2S 0.15000 -0.37613 -0.46441 -0.11613 -0.23891 28 3PX 0.06671 -0.24941 -0.30799 -0.05103 0.16669 29 3PY -0.12991 0.44601 0.58328 -0.06682 -0.39682 30 3PZ -0.25963 0.41752 0.47784 -0.05773 -0.34284 31 7 B 1S -0.00001 -0.00001 0.00001 -0.47240 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0.00003 27 2S -0.00633 -0.00860 0.00000 0.00010 0.00007 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00024 0.00023 0.00000 0.00003 0.00000 30 3PZ -0.00002 -0.00006 0.00000 0.00000 0.00000 31 7 B 1S 0.00000 0.00001 0.00000 0.00000 0.00000 32 2S -0.00011 0.00067 0.00002 0.00000 0.00000 33 2PX -0.00050 -0.00458 0.00017 -0.00001 0.00000 34 2PY -0.00028 -0.00220 0.00003 0.00000 0.00000 35 2PZ -0.00003 -0.00027 0.00000 0.00000 0.00000 36 3S -0.00121 0.00178 -0.00002 -0.00004 0.00000 37 3PX -0.00164 -0.00304 0.00010 -0.00004 -0.00001 38 3PY -0.00179 -0.00397 0.00004 0.00000 0.00000 39 3PZ -0.00022 -0.00048 0.00000 0.00000 -0.00002 40 4XX 0.00000 -0.00058 0.00002 0.00000 0.00000 41 4YY 0.00001 0.00036 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 43 4XY 0.00006 0.00015 0.00000 0.00000 0.00000 44 4XZ 0.00001 0.00002 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00002 0.00000 0.00000 0.00000 46 8 N 1S -0.00171 0.00010 -0.00006 -0.00031 -0.00004 47 2S 0.02711 -0.00263 0.00084 0.00394 0.00048 48 2PX 0.01169 0.00516 0.00105 0.00148 0.00018 49 2PY 0.07575 0.02645 0.00097 0.00187 0.00096 50 2PZ 0.00916 0.00320 0.00012 0.00096 0.00097 51 3S 0.03831 -0.01479 0.00077 0.00250 0.00030 52 3PX 0.01178 0.00928 0.00178 0.00050 0.00006 53 3PY 0.06534 0.03649 0.00030 0.00002 0.00029 54 3PZ 0.00790 0.00441 0.00004 0.00029 0.00107 55 4XX -0.00032 0.00035 0.00001 -0.00005 -0.00001 56 4YY 0.00156 0.00151 0.00000 -0.00001 -0.00005 57 4ZZ -0.00146 -0.00145 -0.00002 -0.00010 0.00000 58 4XY 0.00243 0.00032 -0.00003 0.00006 0.00003 59 4XZ 0.00029 0.00004 0.00000 0.00003 0.00004 60 4YZ 0.00093 0.00012 0.00001 0.00001 -0.00007 26 27 28 29 30 26 6 H 1S 0.20934 27 2S 0.07020 0.06745 28 3PX 0.00000 0.00000 0.00048 29 3PY 0.00000 0.00000 0.00000 0.00067 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00058 31 7 B 1S 0.00000 0.00001 0.00000 0.00000 0.00000 32 2S -0.00011 0.00067 0.00002 0.00000 0.00000 33 2PX -0.00050 -0.00458 0.00017 -0.00001 0.00000 34 2PY -0.00018 -0.00141 0.00002 0.00000 0.00000 35 2PZ -0.00013 -0.00105 0.00001 0.00000 0.00000 36 3S -0.00121 0.00178 -0.00002 -0.00002 -0.00002 37 3PX -0.00164 -0.00304 0.00010 -0.00003 -0.00002 38 3PY -0.00115 -0.00255 0.00002 0.00000 -0.00001 39 3PZ -0.00086 -0.00190 0.00002 -0.00001 0.00000 40 4XX 0.00000 -0.00058 0.00002 0.00000 0.00000 41 4YY 0.00000 0.00020 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00014 0.00000 0.00000 0.00000 43 4XY 0.00004 0.00010 0.00000 0.00000 0.00000 44 4XZ 0.00003 0.00007 0.00000 0.00000 0.00000 45 4YZ 0.00001 0.00004 0.00000 0.00000 0.00000 46 8 N 1S -0.00171 0.00010 -0.00006 -0.00020 -0.00015 47 2S 0.02710 -0.00263 0.00084 0.00253 0.00189 48 2PX 0.01169 0.00516 0.00105 0.00095 0.00071 49 2PY 0.04862 0.01697 0.00062 0.00002 0.00245 50 2PZ 0.03629 0.01267 0.00047 0.00245 -0.00015 51 3S 0.03830 -0.01479 0.00077 0.00160 0.00120 52 3PX 0.01178 0.00928 0.00178 0.00032 0.00024 53 3PY 0.04194 0.02342 0.00019 -0.00001 0.00075 54 3PZ 0.03130 0.01748 0.00015 0.00075 0.00019 55 4XX -0.00032 0.00035 0.00001 -0.00003 -0.00002 56 4YY -0.00039 0.00022 -0.00002 0.00000 -0.00013 57 4ZZ -0.00094 -0.00033 -0.00002 -0.00013 0.00000 58 4XY 0.00156 0.00021 -0.00002 0.00000 0.00008 59 4XZ 0.00116 0.00015 -0.00001 0.00008 0.00000 60 4YZ 0.00237 0.00030 0.00003 0.00003 0.00002 31 32 33 34 35 31 7 B 1S 2.04322 32 2S 0.00018 0.18003 33 2PX 0.00000 0.00000 0.12492 34 2PY 0.00000 0.00000 0.00000 0.28483 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.28483 36 3S -0.02515 0.09814 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.01533 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.07334 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.07334 40 4XX -0.00149 -0.00393 0.00000 0.00000 0.00000 41 4YY -0.00187 0.00218 0.00000 0.00000 0.00000 42 4ZZ -0.00187 0.00217 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 -0.00095 0.00000 0.00000 47 2S -0.00001 0.00050 0.01638 0.00000 0.00000 48 2PX -0.00022 0.00730 0.04455 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 -0.00032 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00032 51 3S 0.00025 -0.00444 0.04504 0.00000 0.00000 52 3PX -0.00273 0.01609 0.05584 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00134 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00134 55 4XX -0.00005 0.00089 -0.00162 0.00000 0.00000 56 4YY 0.00000 -0.00010 -0.00010 0.00000 0.00000 57 4ZZ 0.00000 -0.00010 -0.00010 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00100 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00100 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 3S 0.08843 37 3PX 0.00000 0.00549 38 3PY 0.00000 0.00000 0.04949 39 3PZ 0.00000 0.00000 0.00000 0.04949 40 4XX -0.00362 0.00000 0.00000 0.00000 0.00275 41 4YY 0.00291 0.00000 0.00000 0.00000 -0.00037 42 4ZZ 0.00291 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 -0.00015 0.00000 0.00000 -0.00014 47 2S -0.00896 0.00188 0.00000 0.00000 0.00361 48 2PX 0.00207 0.00656 0.00000 0.00000 0.00745 49 2PY 0.00000 0.00000 -0.00275 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 -0.00275 0.00000 51 3S -0.02820 0.00978 0.00000 0.00000 0.00848 52 3PX 0.00228 0.00778 0.00000 0.00000 0.00915 53 3PY 0.00000 0.00000 -0.00346 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 -0.00346 0.00000 55 4XX 0.00108 -0.00032 0.00000 0.00000 -0.00032 56 4YY -0.00003 0.00006 0.00000 0.00000 -0.00003 57 4ZZ -0.00003 0.00006 0.00000 0.00000 -0.00003 58 4XY 0.00000 0.00000 0.00052 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00052 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00172 42 4ZZ -0.00001 0.00172 43 4XY 0.00000 0.00000 0.00018 44 4XZ 0.00000 0.00000 0.00000 0.00018 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00118 46 8 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S -0.00015 -0.00015 0.00000 0.00000 0.00000 48 2PX -0.00049 -0.00049 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00061 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00061 0.00000 51 3S -0.00170 -0.00170 0.00000 0.00000 0.00000 52 3PX -0.00334 -0.00334 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00077 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00077 0.00000 55 4XX 0.00003 0.00003 0.00000 0.00000 0.00000 56 4YY 0.00001 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 -0.00009 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 0.00001 46 47 48 49 50 46 8 N 1S 2.05991 47 2S -0.02647 0.39924 48 2PX 0.00000 0.00000 0.60312 49 2PY 0.00000 0.00000 0.00000 0.50009 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.50009 51 3S -0.03325 0.33378 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.20258 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.13181 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.13181 55 4XX -0.00064 -0.00615 0.00000 0.00000 0.00000 56 4YY -0.00065 -0.00515 0.00000 0.00000 0.00000 57 4ZZ -0.00065 -0.00515 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 0.48836 52 3PX 0.00000 0.25345 53 3PY 0.00000 0.00000 0.12919 54 3PZ 0.00000 0.00000 0.00000 0.12919 55 4XX -0.00764 0.00000 0.00000 0.00000 0.00051 56 4YY -0.00518 0.00000 0.00000 0.00000 0.00009 57 4ZZ -0.00518 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 -0.00002 0.00067 58 4XY 0.00000 0.00000 0.00126 59 4XZ 0.00000 0.00000 0.00000 0.00126 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00049 Gross orbital populations: 1 1 1 H 1S 0.52254 2 2S 0.58880 3 3PX 0.00090 4 3PY 0.00117 5 3PZ 0.00355 6 2 H 1S 0.52254 7 2S 0.58880 8 3PX 0.00090 9 3PY 0.00254 10 3PZ 0.00217 11 3 H 1S 0.52254 12 2S 0.58880 13 3PX 0.00090 14 3PY 0.00336 15 3PZ 0.00135 16 4 H 1S 0.50809 17 2S 0.16565 18 3PX 0.00657 19 3PY 0.00448 20 3PZ 0.01292 21 5 H 1S 0.50809 22 2S 0.16565 23 3PX 0.00657 24 3PY 0.01226 25 3PZ 0.00514 26 6 H 1S 0.50809 27 2S 0.16565 28 3PX 0.00657 29 3PY 0.00936 30 3PZ 0.00804 31 7 B 1S 1.99158 32 2S 0.51485 33 2PX 0.31551 34 2PY 0.60245 35 2PZ 0.60245 36 3S 0.33488 37 3PX 0.04271 38 3PY 0.25532 39 3PZ 0.25532 40 4XX 0.00905 41 4YY 0.01262 42 4ZZ 0.01261 43 4XY 0.00281 44 4XZ 0.00281 45 4YZ 0.00958 46 8 N 1S 1.99170 47 2S 0.78803 48 2PX 0.92312 49 2PY 0.80886 50 2PZ 0.80886 51 3S 0.84732 52 3PX 0.57275 53 3PY 0.43251 54 3PZ 0.43251 55 4XX -0.01310 56 4YY -0.01099 57 4ZZ -0.01099 58 4XY 0.00812 59 4XZ 0.00812 60 4YZ 0.00459 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766689 -0.020037 -0.020034 0.003405 -0.001442 -0.001442 2 H -0.020037 0.766693 -0.020031 -0.001442 -0.001442 0.003406 3 H -0.020034 -0.020031 0.766679 -0.001442 0.003405 -0.001442 4 H 0.003405 -0.001442 -0.001442 0.418938 -0.021357 -0.021358 5 H -0.001442 -0.001442 0.003405 -0.021357 0.418933 -0.021356 6 H -0.001442 0.003406 -0.001442 -0.021358 -0.021356 0.418938 7 B 0.417381 0.417379 0.417381 -0.017554 -0.017555 -0.017555 8 N -0.027571 -0.027573 -0.027570 0.338534 0.338536 0.338533 7 8 1 H 0.417381 -0.027571 2 H 0.417379 -0.027573 3 H 0.417381 -0.027570 4 H -0.017554 0.338534 5 H -0.017555 0.338536 6 H -0.017555 0.338533 7 B 3.582099 0.182979 8 N 0.182979 6.475553 Mulliken atomic charges: 1 1 H -0.116949 2 H -0.116952 3 H -0.116947 4 H 0.302274 5 H 0.302277 6 H 0.302275 7 B 0.035444 8 N -0.591423 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315404 8 N 0.315404 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 117.9155 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5647 Y= 0.0000 Z= 0.0000 Tot= 5.5647 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1087 YY= -15.5735 ZZ= -15.5736 XY= 0.0000 XZ= 0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3568 YY= 0.1785 ZZ= 0.1783 XY= 0.0000 XZ= 0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.3852 YYY= -0.8545 ZZZ= -1.3425 XYY= -8.1062 XXY= 0.0001 XXZ= -0.0001 XZZ= -8.1062 YZZ= 0.8545 YYZ= 1.3427 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.6754 YYYY= -34.2851 ZZZZ= -34.2848 XXXY= -0.0002 XXXZ= 0.0002 YYYX= 0.4208 YYYZ= 0.0000 ZZZX= 0.6612 ZZZY= 0.0000 XXYY= -23.5139 XXZZ= -23.5138 YYZZ= -11.4283 XXYZ= 0.0000 YYXZ= -0.6611 ZZXY= -0.4208 N-N= 4.044291966335D+01 E-N=-2.729735546365D+02 KE= 8.236809968327D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.413397 21.956793 2 O -6.674534 10.799425 3 O -0.947464 1.854215 4 O -0.547915 1.348046 5 O -0.547910 1.348047 6 O -0.503825 1.216800 7 O -0.346827 1.213989 8 O -0.267001 0.723369 9 O -0.266994 0.723366 10 V 0.028160 1.063378 11 V 0.105845 1.055963 12 V 0.105847 1.055952 13 V 0.185775 1.078428 14 V 0.220696 0.666485 15 V 0.220702 0.666488 16 V 0.249684 1.207355 17 V 0.454990 1.389583 18 V 0.454992 1.389591 19 V 0.478579 1.641708 20 V 0.652911 1.724233 21 V 0.652918 1.724247 22 V 0.668592 2.061081 23 V 0.788840 2.227953 24 V 0.801405 2.818146 25 V 0.801406 2.818150 26 V 0.887437 2.303209 27 V 0.956636 2.076335 28 V 0.956648 2.076356 29 V 0.999663 2.325893 30 V 1.184935 2.115838 31 V 1.184942 2.115847 32 V 1.441656 2.589021 33 V 1.549169 2.505892 34 V 1.549175 2.505895 35 V 1.661035 2.852348 36 V 1.761017 2.730410 37 V 1.761034 2.730429 38 V 2.005188 2.906641 39 V 2.086596 2.772372 40 V 2.181079 3.442077 41 V 2.181083 3.442072 42 V 2.270500 3.109643 43 V 2.270512 3.109682 44 V 2.294574 3.615139 45 V 2.443357 3.302181 46 V 2.443374 3.302192 47 V 2.448209 3.174789 48 V 2.692009 3.490736 49 V 2.692030 3.490756 50 V 2.724501 3.722073 51 V 2.906795 3.974486 52 V 2.906809 3.974508 53 V 3.040779 4.391756 54 V 3.163804 5.631362 55 V 3.219105 4.594361 56 V 3.219112 4.594365 57 V 3.402004 5.213132 58 V 3.402016 5.213099 59 V 3.636999 7.739621 60 V 4.113594 9.217046 Total kinetic energy from orbitals= 8.236809968327D+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: NH3BH3 optimisation Storage needed: 11124 in NPA, 14659 in NBO ( 33554032 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 1.05825 0.04401 2 H 1 S Ryd( 2S) 0.00014 0.80212 3 H 1 px Ryd( 2p) 0.00008 2.33638 4 H 1 py Ryd( 2p) 0.00002 2.35198 5 H 1 pz Ryd( 2p) 0.00028 2.88394 6 H 2 S Val( 1S) 1.05825 0.04401 7 H 2 S Ryd( 2S) 0.00014 0.80212 8 H 2 px Ryd( 2p) 0.00008 2.33636 9 H 2 py Ryd( 2p) 0.00017 2.65954 10 H 2 pz Ryd( 2p) 0.00013 2.57640 11 H 3 S Val( 1S) 1.05825 0.04401 12 H 3 S Ryd( 2S) 0.00014 0.80212 13 H 3 px Ryd( 2p) 0.00008 2.33638 14 H 3 py Ryd( 2p) 0.00026 2.84240 15 H 3 pz Ryd( 2p) 0.00004 2.39353 16 H 4 S Val( 1S) 0.56152 0.09989 17 H 4 S Ryd( 2S) 0.00110 0.55193 18 H 4 px Ryd( 2p) 0.00031 2.37510 19 H 4 py Ryd( 2p) 0.00023 2.31985 20 H 4 pz Ryd( 2p) 0.00055 2.89321 21 H 5 S Val( 1S) 0.56152 0.09990 22 H 5 S Ryd( 2S) 0.00110 0.55193 23 H 5 px Ryd( 2p) 0.00031 2.37508 24 H 5 py Ryd( 2p) 0.00053 2.84844 25 H 5 pz Ryd( 2p) 0.00026 2.36464 26 H 6 S Val( 1S) 0.56152 0.09989 27 H 6 S Ryd( 2S) 0.00110 0.55194 28 H 6 px Ryd( 2p) 0.00031 2.37509 29 H 6 py Ryd( 2p) 0.00042 2.65133 30 H 6 pz Ryd( 2p) 0.00037 2.56174 31 B 7 S Cor( 1S) 1.99948 -6.58885 32 B 7 S Val( 2S) 0.85080 0.04308 33 B 7 S Ryd( 3S) 0.00019 0.80494 34 B 7 S Ryd( 4S) 0.00001 3.57321 35 B 7 px Val( 2p) 0.40544 0.09585 36 B 7 px Ryd( 3p) 0.00133 0.48330 37 B 7 py Val( 2p) 0.95402 0.11562 38 B 7 py Ryd( 3p) 0.00097 0.44947 39 B 7 pz Val( 2p) 0.95401 0.11561 40 B 7 pz Ryd( 3p) 0.00097 0.44947 41 B 7 dxy Ryd( 3d) 0.00008 1.70370 42 B 7 dxz Ryd( 3d) 0.00008 1.70369 43 B 7 dyz Ryd( 3d) 0.00093 1.98474 44 B 7 dx2y2 Ryd( 3d) 0.00131 1.95048 45 B 7 dz2 Ryd( 3d) 0.00105 1.97330 46 N 8 S Cor( 1S) 1.99973 -14.26080 47 N 8 S Val( 2S) 1.43831 -0.67179 48 N 8 S Ryd( 3S) 0.00104 1.39035 49 N 8 S Ryd( 4S) 0.00000 3.83691 50 N 8 px Val( 2p) 1.62709 -0.30118 51 N 8 px Ryd( 3p) 0.00337 0.79989 52 N 8 py Val( 2p) 1.44430 -0.27994 53 N 8 py Ryd( 3p) 0.00046 0.76245 54 N 8 pz Val( 2p) 1.44430 -0.27994 55 N 8 pz Ryd( 3p) 0.00046 0.76244 56 N 8 dxy Ryd( 3d) 0.00111 2.16254 57 N 8 dxz Ryd( 3d) 0.00111 2.16256 58 N 8 dyz Ryd( 3d) 0.00029 2.38768 59 N 8 dx2y2 Ryd( 3d) 0.00010 2.32278 60 N 8 dz2 Ryd( 3d) 0.00023 2.36602 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 -0.05877 0.00000 1.05825 0.00052 1.05877 H 2 -0.05877 0.00000 1.05825 0.00052 1.05877 H 3 -0.05877 0.00000 1.05825 0.00052 1.05877 H 4 0.43629 0.00000 0.56152 0.00219 0.56371 H 5 0.43629 0.00000 0.56152 0.00219 0.56371 H 6 0.43629 0.00000 0.56152 0.00219 0.56371 B 7 -0.17066 1.99948 3.16426 0.00692 5.17066 N 8 -0.96190 1.99973 5.95399 0.00818 7.96190 ======================================================================= * 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( 1.06) H 2 1S( 1.06) H 3 1S( 1.06) H 4 1S( 0.56) H 5 1S( 0.56) H 6 1S( 0.56) 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 17.95495 0.04505 2 7 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99920 ( 99.980% of 4) Valence Lewis 13.95575 ( 99.684% of 14) ================== ============================ Total Lewis 17.95495 ( 99.750% of 18) ----------------------------------------------------- Valence non-Lewis 0.03583 ( 0.199% of 18) Rydberg non-Lewis 0.00921 ( 0.051% of 18) ================== ============================ Total non-Lewis 0.04505 ( 0.250% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99084) BD ( 1) H 1 - B 7 ( 53.12%) 0.7289* H 1 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0080 0.0030 -0.0159 ( 46.88%) 0.6847* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 0.2260 0.0155 -0.1533 0.0013 0.8015 -0.0069 -0.0007 0.0039 -0.0093 -0.0018 0.0282 2. (1.99084) BD ( 1) H 2 - B 7 ( 53.12%) 0.7289* H 2 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0080 0.0123 0.0106 ( 46.88%) 0.6847* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 0.2260 0.0155 -0.6175 0.0053 -0.5335 0.0046 -0.0030 -0.0026 0.0251 -0.0154 0.0047 3. (1.99084) BD ( 1) H 3 - B 7 ( 53.12%) 0.7289* H 3 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0080 -0.0153 0.0053 ( 46.88%) 0.6847* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 0.2260 0.0155 0.7708 -0.0066 -0.2680 0.0023 0.0038 -0.0013 -0.0157 -0.0235 -0.0094 4. (1.99648) BD ( 1) H 4 - N 8 ( 27.86%) 0.5278* H 4 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0048 0.0059 -0.0306 ( 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 0.3435 0.0046 -0.1533 -0.0027 0.8015 0.0143 0.0037 -0.0195 0.0042 -0.0035 -0.0102 5. (1.99648) BD ( 1) H 5 - N 8 ( 27.86%) 0.5278* H 5 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0048 -0.0294 0.0102 ( 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 0.3434 0.0046 0.7708 0.0138 -0.2680 -0.0048 -0.0187 0.0065 0.0070 0.0062 0.0067 6. (1.99648) BD ( 1) H 6 - N 8 ( 27.86%) 0.5278* H 6 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0048 -0.0236 -0.0204 ( 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 -0.3435 -0.0046 0.6175 0.0110 0.5335 0.0095 -0.0150 -0.0130 0.0112 -0.0026 -0.0004 7. (1.99380) BD ( 1) B 7 - N 8 ( 18.12%) 0.4257* B 7 s( 15.49%)p 5.44( 84.25%)d 0.02( 0.26%) 0.0001 0.3931 -0.0205 0.0003 -0.9175 -0.0262 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0439 -0.0253 ( 81.88%) 0.9049* N 8 s( 35.34%)p 1.83( 64.66%)d 0.00( 0.00%) 0.0001 0.5942 0.0161 0.0003 0.8030 -0.0434 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0021 0.0012 8. (1.99947) CR ( 1) B 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99973) CR ( 1) N 8 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (0.00014) RY*( 1) H 1 s( 97.96%)p 0.02( 2.04%) -0.0007 0.9898 -0.1385 -0.0066 0.0340 11. (0.00001) RY*( 2) H 1 s( 1.93%)p50.88( 98.07%) 12. (0.00001) RY*( 3) H 1 s( 0.01%)p 1.00( 99.99%) 13. (0.00001) RY*( 4) H 1 s( 0.14%)p99.99( 99.86%) 14. (0.00014) RY*( 1) H 2 s( 97.96%)p 0.02( 2.04%) -0.0007 0.9897 -0.1386 -0.0263 -0.0226 15. (0.00001) RY*( 2) H 2 s( 1.93%)p50.86( 98.07%) 16. (0.00001) RY*( 3) H 2 s( 0.08%)p99.99( 99.92%) 17. (0.00001) RY*( 4) H 2 s( 0.06%)p99.99( 99.94%) 18. (0.00014) RY*( 1) H 3 s( 97.96%)p 0.02( 2.04%) -0.0007 0.9897 -0.1386 0.0327 -0.0113 19. (0.00001) RY*( 2) H 3 s( 1.93%)p50.85( 98.07%) 20. (0.00001) RY*( 3) H 3 s( 0.13%)p99.99( 99.87%) 21. (0.00001) RY*( 4) H 3 s( 0.02%)p99.99( 99.98%) 22. (0.00119) RY*( 1) H 4 s( 91.17%)p 0.10( 8.83%) 0.0016 0.9549 -0.2942 -0.0078 0.0408 23. (0.00022) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0001 -0.0003 0.9822 0.1878 24. (0.00021) RY*( 3) H 4 s( 8.83%)p10.33( 91.17%) 0.0002 0.2971 0.9447 0.0263 -0.1361 25. (0.00001) RY*( 4) H 4 s( 0.10%)p99.99( 99.90%) 26. (0.00119) RY*( 1) H 5 s( 91.17%)p 0.10( 8.83%) 0.0016 0.9548 -0.2942 0.0393 -0.0136 27. (0.00022) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0001 0.0002 0.3284 0.9445 28. (0.00021) RY*( 3) H 5 s( 8.83%)p10.33( 91.17%) 0.0002 0.2971 0.9447 -0.1309 0.0453 29. (0.00001) RY*( 4) H 5 s( 0.10%)p99.99( 99.90%) 30. (0.00119) RY*( 1) H 6 s( 91.17%)p 0.10( 8.83%) 0.0016 0.9548 -0.2942 -0.0315 -0.0272 31. (0.00022) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0001 0.0006 -0.6537 0.7568 32. (0.00021) RY*( 3) H 6 s( 8.83%)p10.33( 91.17%) 0.0002 0.2971 0.9447 0.1052 0.0901 33. (0.00001) RY*( 4) H 6 s( 0.10%)p99.99( 99.90%) 34. (0.00100) RY*( 1) B 7 s( 0.00%)p 1.00( 92.44%)d 0.08( 7.56%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0134 0.9614 0.0000 0.0000 -0.2438 0.0000 0.1071 0.0341 0.0590 35. (0.00100) RY*( 2) B 7 s( 0.00%)p 1.00( 92.44%)d 0.08( 7.56%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0134 0.9614 0.0000 -0.2438 0.0681 -0.0535 -0.0927 36. (0.00067) RY*( 3) B 7 s( 1.85%)p50.69( 93.54%)d 2.50( 4.62%) 0.0000 0.0148 -0.0568 0.1225 0.0470 -0.9660 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1861 -0.1075 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( 98.40%)p 0.02( 1.60%)d 0.00( 0.00%) 39. (0.00000) RY*( 6) B 7 s( 0.00%)p 1.00( 6.05%)d15.54( 93.95%) 40. (0.00000) RY*( 7) B 7 s( 0.00%)p 1.00( 6.05%)d15.54( 93.95%) 41. (0.00000) RY*( 8) B 7 s( 0.00%)p 1.00( 1.61%)d61.15( 98.39%) 42. (0.00000) RY*( 9) B 7 s( 0.56%)p 7.49( 4.23%)d99.99( 95.20%) 43. (0.00000) RY*(10) B 7 s( 0.18%)p13.51( 2.45%)d99.99( 97.37%) 44. (0.00047) RY*( 1) N 8 s( 59.93%)p 0.63( 37.71%)d 0.04( 2.36%) 0.0000 -0.0191 0.7732 -0.0317 -0.0350 -0.6131 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 -0.1330 0.0767 45. (0.00032) RY*( 2) N 8 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 -0.0257 -0.0560 0.0000 0.0000 -0.9734 -0.0005 0.1861 0.0591 0.1025 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 0.0000 0.0000 0.0257 0.0560 -0.0005 0.9734 -0.1183 0.0931 0.1612 47. (0.00003) RY*( 4) N 8 s( 38.61%)p 1.59( 61.33%)d 0.00( 0.06%) 48. (0.00000) RY*( 5) N 8 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 49. (0.00000) RY*( 6) N 8 s( 99.67%)p 0.00( 0.33%)d 0.00( 0.00%) 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 0.00( 0.01%)d 1.00( 99.99%) 52. (0.00000) RY*( 9) N 8 s( 1.38%)p 0.31( 0.43%)d71.09( 98.19%) 53. (0.00000) RY*(10) N 8 s( 0.47%)p 0.32( 0.15%)d99.99( 99.38%) 54. (0.00206) BD*( 1) H 1 - B 7 ( 46.88%) 0.6847* H 1 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0080 -0.0030 0.0159 ( 53.12%) -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 -0.2260 -0.0155 0.1533 -0.0013 -0.8015 0.0069 0.0007 -0.0039 0.0093 0.0018 -0.0282 55. (0.00206) BD*( 1) H 2 - B 7 ( 46.88%) 0.6847* H 2 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0080 -0.0123 -0.0106 ( 53.12%) -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 -0.2260 -0.0155 0.6175 -0.0053 0.5335 -0.0046 0.0030 0.0026 -0.0251 0.0154 -0.0047 56. (0.00206) BD*( 1) H 3 - B 7 ( 46.88%) 0.6847* H 3 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0080 0.0153 -0.0053 ( 53.12%) -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 -0.2260 -0.0155 -0.7708 0.0066 0.2680 -0.0023 -0.0038 0.0013 0.0157 0.0235 0.0094 57. (0.00813) BD*( 1) H 4 - N 8 ( 72.14%) 0.8494* H 4 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0048 0.0059 -0.0306 ( 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 0.3435 0.0046 -0.1533 -0.0027 0.8015 0.0143 0.0037 -0.0195 0.0042 -0.0035 -0.0102 58. (0.00813) BD*( 1) H 5 - N 8 ( 72.14%) 0.8494* H 5 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0048 -0.0294 0.0102 ( 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 0.3434 0.0046 0.7708 0.0138 -0.2680 -0.0048 -0.0187 0.0065 0.0070 0.0062 0.0067 59. (0.00813) BD*( 1) H 6 - N 8 ( 72.14%) 0.8494* H 6 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0048 -0.0236 -0.0204 ( 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 -0.3435 -0.0046 0.6175 0.0110 0.5335 0.0095 -0.0150 -0.0130 0.0112 -0.0026 -0.0004 60. (0.00525) BD*( 1) B 7 - N 8 ( 81.88%) 0.9049* B 7 s( 15.49%)p 5.44( 84.25%)d 0.02( 0.26%) 0.0001 0.3931 -0.0205 0.0003 -0.9175 -0.0262 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0439 -0.0253 ( 18.12%) -0.4257* N 8 s( 35.34%)p 1.83( 64.66%)d 0.00( 0.00%) 0.0001 0.5942 0.0161 0.0003 0.8030 -0.0434 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0021 0.0012 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 - B 7 161.9 144.2 -- -- -- 19.8 327.8 2.0 2. BD ( 1) H 2 - B 7 50.8 109.0 -- -- -- 128.8 291.5 2.0 3. BD ( 1) H 3 - B 7 71.5 254.6 -- -- -- 108.3 72.5 2.0 4. BD ( 1) H 4 - N 8 23.5 334.0 -- -- -- 154.9 155.9 1.7 5. BD ( 1) H 5 - N 8 107.9 67.9 -- -- -- 72.4 246.1 1.7 6. BD ( 1) H 6 - N 8 127.6 296.9 -- -- -- 52.9 119.0 1.7 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) H 1 - B 7 / 57. BD*( 1) H 4 - N 8 2.15 0.76 0.036 1. BD ( 1) H 1 - B 7 / 60. BD*( 1) B 7 - N 8 0.54 0.61 0.016 2. BD ( 1) H 2 - B 7 / 59. BD*( 1) H 6 - N 8 2.15 0.76 0.036 2. BD ( 1) H 2 - B 7 / 60. BD*( 1) B 7 - N 8 0.54 0.61 0.016 3. BD ( 1) H 3 - B 7 / 58. BD*( 1) H 5 - N 8 2.15 0.76 0.036 3. BD ( 1) H 3 - B 7 / 60. BD*( 1) B 7 - N 8 0.54 0.61 0.016 4. BD ( 1) H 4 - N 8 / 35. RY*( 2) B 7 0.51 1.22 0.022 4. BD ( 1) H 4 - N 8 / 60. BD*( 1) B 7 - N 8 0.81 0.94 0.025 5. BD ( 1) H 5 - N 8 / 60. BD*( 1) B 7 - N 8 0.81 0.94 0.025 6. BD ( 1) H 6 - N 8 / 60. BD*( 1) B 7 - N 8 0.81 0.94 0.025 7. BD ( 1) B 7 - N 8 / 22. RY*( 1) H 4 0.73 1.32 0.028 7. BD ( 1) B 7 - N 8 / 26. RY*( 1) H 5 0.73 1.32 0.028 7. BD ( 1) B 7 - N 8 / 30. RY*( 1) H 6 0.73 1.32 0.028 7. BD ( 1) B 7 - N 8 / 57. BD*( 1) H 4 - N 8 1.47 1.02 0.035 7. BD ( 1) B 7 - N 8 / 58. BD*( 1) H 5 - N 8 1.47 1.02 0.035 7. BD ( 1) B 7 - N 8 / 59. BD*( 1) H 6 - 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 0.52 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 - B 7 1.99084 -0.33983 57(v),60(g) 2. BD ( 1) H 2 - B 7 1.99084 -0.33983 59(v),60(g) 3. BD ( 1) H 3 - B 7 1.99084 -0.33984 58(v),60(g) 4. BD ( 1) H 4 - N 8 1.99648 -0.67484 60(g),35(v) 5. BD ( 1) H 5 - N 8 1.99648 -0.67484 60(g) 6. BD ( 1) H 6 - N 8 1.99648 -0.67484 60(g) 7. BD ( 1) B 7 - N 8 1.99380 -0.59806 58(g),59(g),57(g),22(v) 26(v),30(v) 8. CR ( 1) B 7 1.99947 -6.58892 60(g) 9. CR ( 1) N 8 1.99973 -14.26067 36(v),60(g) 10. RY*( 1) H 1 0.00014 0.83241 11. RY*( 2) H 1 0.00001 2.30145 12. RY*( 3) H 1 0.00001 2.35203 13. RY*( 4) H 1 0.00001 2.88632 14. RY*( 1) H 2 0.00014 0.83242 15. RY*( 2) H 2 0.00001 2.30143 16. RY*( 3) H 2 0.00001 2.66108 17. RY*( 4) H 2 0.00001 2.57729 18. RY*( 1) H 3 0.00014 0.83243 19. RY*( 2) H 3 0.00001 2.30144 20. RY*( 3) H 3 0.00001 2.84463 21. RY*( 4) H 3 0.00001 2.39374 22. RY*( 1) H 4 0.00119 0.71997 23. RY*( 2) H 4 0.00022 2.29809 24. RY*( 3) H 4 0.00021 2.15140 25. RY*( 4) H 4 0.00001 2.96049 26. RY*( 1) H 5 0.00119 0.72001 27. RY*( 2) H 5 0.00022 2.29809 28. RY*( 3) H 5 0.00021 2.15137 29. RY*( 4) H 5 0.00001 2.96050 30. RY*( 1) H 6 0.00119 0.71998 31. RY*( 2) H 6 0.00022 2.29809 32. RY*( 3) H 6 0.00021 2.15139 33. RY*( 4) H 6 0.00001 2.96050 34. RY*( 1) B 7 0.00100 0.54832 35. RY*( 2) B 7 0.00100 0.54831 36. RY*( 3) B 7 0.00067 0.60746 37. RY*( 4) B 7 0.00002 0.82437 38. RY*( 5) B 7 0.00000 3.51440 39. RY*( 6) B 7 0.00000 1.63828 40. RY*( 7) B 7 0.00000 1.63827 41. RY*( 8) B 7 0.00000 1.94508 42. RY*( 9) B 7 0.00000 1.86252 43. RY*( 10) B 7 0.00000 1.91855 44. RY*( 1) N 8 0.00047 1.25798 45. RY*( 2) N 8 0.00032 2.28897 46. RY*( 3) N 8 0.00032 2.28900 47. RY*( 4) N 8 0.00003 0.95466 48. RY*( 5) N 8 0.00000 0.76434 49. RY*( 6) N 8 0.00000 3.82335 50. RY*( 7) N 8 0.00000 0.76433 51. RY*( 8) N 8 0.00000 2.25320 52. RY*( 9) N 8 0.00000 2.28758 53. RY*( 10) N 8 0.00000 2.26491 54. BD*( 1) H 1 - B 7 0.00206 0.48720 55. BD*( 1) H 2 - B 7 0.00206 0.48720 56. BD*( 1) H 3 - B 7 0.00206 0.48721 57. BD*( 1) H 4 - N 8 0.00813 0.41823 58. BD*( 1) H 5 - N 8 0.00813 0.41823 59. BD*( 1) H 6 - N 8 0.00813 0.41823 60. BD*( 1) B 7 - N 8 0.00525 0.26781 ------------------------------- Total Lewis 17.95495 ( 99.7497%) Valence non-Lewis 0.03583 ( 0.1991%) Rydberg non-Lewis 0.00921 ( 0.0512%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 1|1|UNPC-CHWS-274|SP|RB3LYP|6-31G(d,p)|B1H6N1|CWJ10|25-Feb-2013|0||# b 3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity||NH3BH3 optimisation| |0,1|H,0,1.24148698,-0.21988434,1.14988387|H,0,1.24144534,-0.88592199, -0.76535186|H,0,1.24149112,1.10577583,-0.38452554|H,0,-1.0965099,0.178 54344,-0.9337451|H,0,-1.09645001,-0.89793709,0.31226124|H,0,-1.0964771 8,0.71939068,0.62150302|B,0,0.93657213,0.00000574,-0.000009|N,0,-0.731 121,0.00000068,0.00000277||Version=EM64W-G09RevC.01|State=1-A|HF=-83.2 246892|RMSD=4.738e-009|Dipole=-2.189303,0.0000132,0.0000129|Quadrupole =-0.2652511,0.1326768,0.1325743,0.0000026,0.0000411,-0.0000069|PG=C01 [X(B1H6N1)]||@ IN NATURE THERE ARE NEITHER REWARDS OR PUNISHMENTS -- THERE ARE CONSEQUENCES. -- ROBERT GREEN INGERSOLL Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 25 12:11:43 2013.