Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5044. 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 12-Mar-2015 ****************************************** %chk=H:\Inorganic Computational\PART A\MWT_NH3BH3_NBO.chk Default route: MaxDisk=10GB --------------------------------------------------- # 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=1,40=1/1,7; 99/5=1,9=1/99; -------------- NH3BH3 MWT NBO -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.09651 0.24426 -0.91876 H -1.09651 -0.9178 0.24784 H -1.09651 0.67354 0.67092 H 1.24148 -0.3008 1.13142 H 1.24148 -0.82943 -0.82621 H 1.24148 1.13024 -0.3052 N -0.73112 0. 0. B 0.93659 0. 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.096509 0.244262 -0.918756 2 1 0 -1.096505 -0.917798 0.247841 3 1 0 -1.096510 0.673535 0.670915 4 1 0 1.241477 -0.300804 1.131415 5 1 0 1.241477 -0.829433 -0.826210 6 1 0 1.241478 1.130236 -0.305203 7 7 0 -0.731123 0.000000 0.000000 8 5 0 0.936591 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646612 0.000000 3 H 1.646611 1.646612 0.000000 4 H 3.156973 2.574402 2.574409 0.000000 5 H 2.574406 2.574404 3.156973 2.027744 0.000000 6 H 2.574409 3.156971 2.574407 2.027744 2.027745 7 N 1.018471 1.018471 1.018471 2.293847 2.293847 8 B 2.244387 2.244384 2.244388 1.209768 1.209768 6 7 8 6 H 0.000000 7 N 2.293848 0.000000 8 B 1.209768 1.667714 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. 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 0.912546 0.239233 -1.102786 2 1 0 -0.221799 -0.953906 -1.070966 3 1 0 -0.688281 0.624646 -1.114539 4 1 0 -1.123686 -0.297589 1.249247 5 1 0 0.847678 -0.772206 1.263719 6 1 0 0.273215 1.171724 1.210069 7 7 0 0.000548 -0.020009 -0.730849 8 5 0 -0.000702 0.025633 0.936240 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4939664 17.5067855 17.5067820 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4426900954 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.40D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2587035. 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) = -83.2246906283 A.U. after 11 cycles NFock= 11 Conv=0.43D-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 -0.54791 -0.54790 Alpha occ. eigenvalues -- -0.50382 -0.34683 -0.26700 -0.26700 Alpha virt. eigenvalues -- 0.02816 0.10584 0.10585 0.18577 0.22070 Alpha virt. eigenvalues -- 0.22070 0.24969 0.45498 0.45499 0.47858 Alpha virt. eigenvalues -- 0.65292 0.65292 0.66860 0.78884 0.80140 Alpha virt. eigenvalues -- 0.80140 0.88743 0.95665 0.95665 0.99967 Alpha virt. eigenvalues -- 1.18494 1.18494 1.44165 1.54916 1.54916 Alpha virt. eigenvalues -- 1.66103 1.76103 1.76103 2.00520 2.08660 Alpha virt. eigenvalues -- 2.18108 2.18108 2.27049 2.27050 2.29456 Alpha virt. eigenvalues -- 2.44336 2.44336 2.44821 2.69203 2.69203 Alpha virt. eigenvalues -- 2.72453 2.90678 2.90678 3.04080 3.16378 Alpha virt. eigenvalues -- 3.21913 3.21913 3.40201 3.40201 3.63699 Alpha virt. eigenvalues -- 4.11358 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.41340 -6.67453 -0.94746 -0.54791 -0.54790 1 1 H 1S 0.00022 0.00012 0.13832 0.04281 0.27067 2 2S -0.00040 0.00134 0.01201 0.02414 0.15264 3 3PX 0.00008 -0.00013 -0.01771 -0.00481 -0.00833 4 3PY 0.00002 -0.00003 -0.00508 0.01114 -0.00426 5 3PZ -0.00003 0.00023 0.00541 0.00071 0.00657 6 2 H 1S 0.00022 0.00012 0.13832 -0.25581 -0.09826 7 2S -0.00040 0.00134 0.01201 -0.14426 -0.05541 8 3PX -0.00002 0.00003 0.00432 -0.00628 0.01027 9 3PY -0.00008 0.00013 0.01809 -0.00763 -0.00598 10 3PZ -0.00003 0.00022 0.00479 -0.00590 -0.00217 11 3 H 1S 0.00022 0.00012 0.13832 0.21300 -0.17241 12 2S -0.00040 0.00134 0.01201 0.12012 -0.09723 13 3PX -0.00006 0.00010 0.01338 0.01054 0.00226 14 3PY 0.00005 -0.00008 -0.01257 0.00068 0.01080 15 3PZ -0.00003 0.00023 0.00564 0.00508 -0.00441 16 4 H 1S 0.00004 -0.00063 0.00784 -0.00316 -0.01995 17 2S 0.00008 0.00507 0.00792 -0.00302 -0.01911 18 3PX 0.00001 0.00029 0.00129 -0.00032 -0.00038 19 3PY 0.00000 0.00008 0.00036 0.00084 -0.00024 20 3PZ 0.00002 -0.00010 -0.00084 0.00007 0.00059 21 5 H 1S 0.00004 -0.00063 0.00783 -0.01570 0.01271 22 2S 0.00008 0.00507 0.00792 -0.01504 0.01217 23 3PX -0.00001 -0.00022 -0.00097 0.00064 0.00028 24 3PY 0.00001 0.00020 0.00090 0.00019 0.00070 25 3PZ 0.00002 -0.00010 -0.00086 0.00046 -0.00039 26 6 H 1S 0.00004 -0.00063 0.00784 0.01885 0.00724 27 2S 0.00008 0.00507 0.00792 0.01806 0.00694 28 3PX 0.00000 -0.00007 -0.00031 -0.00041 0.00079 29 3PY -0.00001 -0.00029 -0.00133 -0.00034 -0.00036 30 3PZ 0.00002 -0.00009 -0.00080 -0.00054 -0.00020 31 7 N 1S 0.99264 -0.00011 -0.20477 0.00000 0.00000 32 2S 0.03475 0.00002 0.42801 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00005 -0.06433 0.49064 34 2PY -0.00002 -0.00001 -0.00175 0.49046 0.06431 35 2PZ -0.00085 -0.00036 -0.06388 -0.01348 -0.00140 36 3S 0.00450 0.00152 0.43475 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00002 -0.03290 0.25093 38 3PY 0.00001 0.00005 -0.00057 0.25084 0.03289 39 3PZ 0.00033 0.00170 -0.02083 -0.00689 -0.00071 40 4XX -0.00828 -0.00020 -0.00880 0.00830 0.00928 41 4YY -0.00828 -0.00020 -0.00880 -0.00921 -0.00936 42 4ZZ -0.00847 -0.00058 -0.00782 0.00091 0.00009 43 4XY 0.00000 0.00000 0.00000 -0.01059 0.00906 44 4XZ 0.00000 0.00000 0.00000 0.00283 -0.01953 45 4YZ -0.00001 -0.00001 0.00003 -0.01900 -0.00223 46 8 B 1S -0.00001 0.99298 -0.02706 0.00000 0.00000 47 2S -0.00017 0.05631 0.03785 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00003 -0.00617 0.04704 49 2PY -0.00001 -0.00004 -0.00114 0.04703 0.00617 50 2PZ -0.00021 -0.00146 -0.04154 -0.00129 -0.00013 51 3S -0.00073 -0.02601 -0.01981 0.00000 0.00000 52 3PX 0.00000 0.00000 -0.00001 0.00024 -0.00179 53 3PY 0.00001 0.00004 0.00026 -0.00179 -0.00023 54 3PZ 0.00024 0.00134 0.00934 0.00005 0.00001 55 4XX 0.00000 -0.00921 -0.00343 -0.00053 -0.00058 56 4YY 0.00000 -0.00921 -0.00342 0.00018 0.00054 57 4ZZ 0.00046 -0.00924 0.01344 0.00034 0.00004 58 4XY 0.00000 0.00000 0.00000 0.00071 -0.00080 59 4XZ 0.00000 0.00000 -0.00001 0.00093 -0.00723 60 4YZ 0.00001 0.00000 0.00053 -0.00725 -0.00097 6 7 8 9 10 O O O O V Eigenvalues -- -0.50382 -0.34683 -0.26700 -0.26700 0.02816 1 1 H 1S -0.06601 -0.04110 -0.04698 -0.04676 -0.06479 2 2S -0.03294 -0.06122 -0.04944 -0.04920 -0.84322 3 3PX 0.00587 0.00281 0.00109 0.00040 -0.01142 4 3PY 0.00196 0.00110 -0.00090 0.00143 -0.00331 5 3PZ 0.00815 0.00993 0.00163 0.00156 0.00250 6 2 H 1S -0.06602 -0.04110 0.06398 -0.01731 -0.06479 7 2S -0.03295 -0.06122 0.06733 -0.01821 -0.84322 8 3PX -0.00144 -0.00069 -0.00019 -0.00168 0.00279 9 3PY -0.00573 -0.00258 0.00108 0.00013 0.01164 10 3PZ 0.00836 0.01003 -0.00221 0.00059 0.00210 11 3 H 1S -0.06602 -0.04110 -0.01700 0.06406 -0.06479 12 2S -0.03295 -0.06122 -0.01789 0.06742 -0.84319 13 3PX -0.00445 -0.00213 -0.00135 0.00047 0.00863 14 3PY 0.00444 0.00229 -0.00100 -0.00111 -0.00813 15 3PZ 0.00807 0.00989 0.00061 -0.00216 0.00264 16 4 H 1S 0.10020 -0.13726 -0.19270 -0.19179 0.01760 17 2S 0.07594 -0.14670 -0.22543 -0.22436 -0.10511 18 3PX 0.00702 -0.00574 -0.00488 -0.00269 0.00160 19 3PY 0.00199 -0.00171 0.00264 -0.00471 0.00060 20 3PZ -0.00300 -0.00061 0.00344 0.00362 0.00458 21 5 H 1S 0.10020 -0.13726 -0.06974 0.26278 0.01760 22 2S 0.07594 -0.14670 -0.08159 0.30742 -0.10511 23 3PX -0.00530 0.00434 0.00465 -0.00295 -0.00121 24 3PY 0.00496 -0.00414 0.00285 0.00459 0.00128 25 3PZ -0.00309 -0.00054 0.00120 -0.00492 0.00456 26 6 H 1S 0.10021 -0.13726 0.26245 -0.07099 0.01760 27 2S 0.07594 -0.14670 0.30702 -0.08305 -0.10512 28 3PX -0.00171 0.00140 0.00012 0.00543 -0.00039 29 3PY -0.00719 0.00580 -0.00570 0.00023 -0.00150 30 3PZ -0.00276 -0.00081 -0.00463 0.00129 0.00464 31 7 N 1S -0.01262 -0.05032 0.00000 0.00000 -0.13141 32 2S 0.02577 0.12066 0.00000 0.00000 0.19934 33 2PX -0.00029 -0.00028 -0.03452 -0.06310 0.00012 34 2PY 0.01071 0.01040 -0.06308 0.03450 -0.00439 35 2PZ 0.39104 0.37992 0.00170 -0.00099 -0.16044 36 3S 0.05270 0.22887 0.00000 0.00000 1.77362 37 3PX -0.00018 -0.00019 -0.01121 -0.02049 0.00024 38 3PY 0.00675 0.00701 -0.02048 0.01120 -0.00826 39 3PZ 0.24641 0.25589 0.00055 -0.00032 -0.30122 40 4XX -0.00144 0.00034 -0.00543 -0.00117 -0.04114 41 4YY -0.00143 0.00033 0.00608 0.00079 -0.04113 42 4ZZ 0.00292 -0.01053 -0.00065 0.00038 -0.02854 43 4XY 0.00000 0.00000 0.00152 -0.00588 0.00000 44 4XZ 0.00000 0.00001 0.00757 0.01409 -0.00001 45 4YZ 0.00014 -0.00034 0.01373 -0.00765 0.00040 46 8 B 1S -0.16045 0.09550 0.00000 0.00000 -0.01381 47 2S 0.24180 -0.16415 0.00000 0.00000 0.01917 48 2PX 0.00006 0.00018 0.17967 0.32846 -0.00009 49 2PY -0.00203 -0.00643 0.32834 -0.17959 0.00323 50 2PZ -0.07408 -0.23493 -0.00885 0.00516 0.11802 51 3S 0.15358 -0.13986 0.00000 0.00000 0.21198 52 3PX 0.00001 0.00004 0.07549 0.13799 -0.00017 53 3PY -0.00035 -0.00137 0.13795 -0.07545 0.00612 54 3PZ -0.01271 -0.04994 -0.00372 0.00217 0.22357 55 4XX -0.00313 -0.01772 -0.02054 -0.00435 -0.00123 56 4YY -0.00312 -0.01769 0.02077 0.00421 -0.00124 57 4ZZ 0.01027 0.03161 -0.00023 0.00015 -0.00568 58 4XY 0.00000 0.00000 0.00509 -0.02356 0.00000 59 4XZ -0.00001 -0.00004 0.00270 0.00587 0.00000 60 4YZ 0.00042 0.00156 0.00458 -0.00301 -0.00014 11 12 13 14 15 V V V V V Eigenvalues -- 0.10584 0.10585 0.18577 0.22070 0.22070 1 1 H 1S 0.13098 -0.04567 0.04232 0.04231 0.03418 2 2S 1.48452 -0.51766 0.43340 0.08076 0.06522 3 3PX 0.00343 -0.00365 0.00196 0.00050 0.00092 4 3PY 0.00367 0.00701 0.00069 0.00068 -0.00120 5 3PZ -0.00549 0.00169 0.00397 -0.01440 -0.01159 6 2 H 1S -0.02594 0.13627 0.04232 -0.05075 0.01955 7 2S -0.29397 1.54446 0.43341 -0.09687 0.03731 8 3PX -0.00760 -0.00254 -0.00048 0.00070 0.00121 9 3PY 0.00275 -0.00421 -0.00188 0.00125 -0.00084 10 3PZ 0.00099 -0.00550 0.00404 0.01722 -0.00662 11 3 H 1S -0.10504 -0.09060 0.04232 0.00845 -0.05373 12 2S -1.19056 -1.02682 0.43341 0.01612 -0.10256 13 3PX -0.00114 0.00645 -0.00149 0.00086 0.00085 14 3PY -0.00616 0.00250 0.00152 0.00105 -0.00002 15 3PZ 0.00449 0.00367 0.00394 -0.00290 0.01827 16 4 H 1S -0.00686 0.00239 -0.04531 -0.08103 -0.06546 17 2S 0.02594 -0.00905 -0.31493 -1.47442 -1.19104 18 3PX 0.00058 0.00045 0.00374 0.00310 -0.00378 19 3PY -0.00066 -0.00196 0.00147 -0.01038 0.01286 20 3PZ -0.00336 0.00123 0.01318 0.00016 -0.00046 21 5 H 1S 0.00550 0.00475 -0.04530 -0.01617 0.10291 22 2S -0.02081 -0.01795 -0.31484 -0.29430 1.87242 23 3PX 0.00119 -0.00093 -0.00284 -0.01174 -0.00182 24 3PY 0.00088 -0.00130 0.00305 -0.01234 -0.00196 25 3PZ 0.00269 0.00237 0.01314 0.00030 0.00021 26 6 H 1S 0.00136 -0.00714 -0.04531 0.09721 -0.03744 27 2S -0.00514 0.02699 -0.31493 1.76868 -0.68133 28 3PX 0.00208 0.00030 -0.00093 -0.00602 -0.01565 29 3PY -0.00040 -0.00058 -0.00344 0.00149 0.00375 30 3PZ 0.00068 -0.00350 0.01331 0.00011 -0.00017 31 7 N 1S 0.00000 0.00000 -0.02415 0.00000 0.00000 32 2S 0.00000 0.00000 0.04939 0.00000 0.00000 33 2PX -0.41417 0.02001 -0.00025 0.00315 0.00457 34 2PY 0.02000 0.41401 0.00913 0.00456 -0.00315 35 2PZ -0.00086 -0.01132 0.33366 -0.00012 0.00008 36 3S 0.00001 0.00001 0.17960 0.00000 0.00000 37 3PX -0.99782 0.04821 -0.00059 0.11003 0.15944 38 3PY 0.04817 0.99745 0.02195 0.15938 -0.10999 39 3PZ -0.00207 -0.02727 0.80194 -0.00428 0.00311 40 4XX 0.00771 -0.00991 0.00649 0.00181 0.00023 41 4YY -0.00770 0.00994 0.00647 -0.00317 0.00077 42 4ZZ -0.00001 -0.00003 -0.03133 0.00136 -0.00099 43 4XY 0.01142 0.00889 0.00000 -0.00075 0.00125 44 4XZ -0.00101 -0.00022 0.00003 -0.02018 -0.02931 45 4YZ 0.00029 0.00040 -0.00120 -0.02917 0.02018 46 8 B 1S 0.00000 0.00000 0.03306 0.00000 0.00000 47 2S 0.00000 0.00000 -0.02351 0.00000 0.00001 48 2PX -0.03241 0.00157 -0.00028 -0.17192 -0.24912 49 2PY 0.00157 0.03240 0.00988 -0.24902 0.17186 50 2PZ -0.00007 -0.00088 0.36060 0.00669 -0.00490 51 3S 0.00001 0.00001 -0.16928 0.00003 -0.00002 52 3PX 0.14058 -0.00679 -0.00107 -1.07600 -1.55912 53 3PY -0.00678 -0.14053 0.03736 -1.55857 1.07555 54 3PZ 0.00030 0.00385 1.36296 0.04187 -0.03065 55 4XX 0.00253 -0.00327 -0.01402 -0.01673 -0.00178 56 4YY -0.00255 0.00297 -0.01400 0.01726 0.00138 57 4ZZ 0.00002 0.00029 0.00819 -0.00053 0.00040 58 4XY 0.00394 0.00293 0.00000 0.00225 -0.01897 59 4XZ 0.00606 -0.00038 -0.00002 0.00802 0.01225 60 4YZ -0.00021 -0.00626 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53 3PY 0.03626 0.05749 0.00003 0.00002 0.00006 54 3PZ 0.00094 0.00144 0.00000 0.00002 0.00003 55 4XX -0.00067 -0.00259 0.00000 -0.00001 -0.00001 56 4YY 0.00617 0.00760 0.00000 0.00012 0.00002 57 4ZZ -0.00073 -0.00273 0.00000 -0.00002 -0.00001 58 4XY 0.00083 0.00032 -0.00005 0.00001 0.00001 59 4XZ 0.00002 0.00001 0.00000 0.00000 0.00000 60 4YZ 0.00030 0.00012 0.00000 0.00001 -0.00001 31 32 33 34 35 31 7 N 1S 2.05991 32 2S -0.02647 0.39924 33 2PX 0.00000 0.00000 0.50009 34 2PY 0.00000 0.00000 0.00000 0.50016 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.60304 36 3S -0.03325 0.33379 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.13181 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.13187 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.20252 40 4XX -0.00065 -0.00515 0.00000 0.00000 0.00000 41 4YY -0.00065 -0.00515 0.00000 0.00000 0.00000 42 4ZZ -0.00064 -0.00615 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 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0.00000 0.00000 0.00000 0.00010 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 B 1S 0.00025 0.00000 0.00000 -0.00273 0.00000 47 2S -0.00444 0.00000 0.00001 0.01607 -0.00010 48 2PX 0.00000 0.00134 0.00000 0.00000 0.00000 49 2PY 0.00003 0.00000 0.00131 0.00007 0.00001 50 2PZ 0.04501 0.00000 0.00007 0.05573 -0.00010 51 3S -0.02820 0.00000 0.00000 0.00228 -0.00003 52 3PX 0.00000 -0.00346 0.00000 0.00000 0.00000 53 3PY 0.00001 0.00000 -0.00346 0.00001 0.00001 54 3PZ 0.00977 0.00000 0.00001 0.00776 0.00005 55 4XX -0.00170 0.00000 0.00000 -0.00334 0.00001 56 4YY -0.00169 0.00000 0.00000 -0.00333 0.00000 57 4ZZ 0.00847 0.00000 0.00001 0.00913 -0.00003 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00078 0.00000 0.00000 0.00000 60 4YZ 0.00001 0.00000 0.00076 0.00001 0.00000 41 42 43 44 45 41 4YY 0.00072 42 4ZZ 0.00008 0.00051 43 4XY 0.00000 0.00000 0.00046 44 4XZ 0.00000 0.00000 0.00000 0.00129 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00123 46 8 B 1S 0.00000 -0.00005 0.00000 0.00000 0.00000 47 2S -0.00010 0.00089 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 -0.00001 0.00101 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00099 50 2PZ -0.00009 -0.00162 0.00000 0.00000 0.00000 51 3S -0.00003 0.00108 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00052 0.00000 53 3PY -0.00001 0.00000 0.00000 0.00000 0.00051 54 3PZ 0.00008 -0.00032 0.00000 0.00000 0.00000 55 4XX 0.00000 0.00003 0.00000 0.00000 0.00000 56 4YY 0.00001 0.00003 0.00000 0.00000 0.00000 57 4ZZ -0.00003 -0.00031 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 -0.00008 46 47 48 49 50 46 8 B 1S 2.04322 47 2S 0.00018 0.18003 48 2PX 0.00000 0.00000 0.28483 49 2PY 0.00000 0.00000 0.00000 0.28471 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.12503 51 3S -0.02515 0.09814 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.07334 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.07330 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.01538 55 4XX -0.00187 0.00218 0.00000 0.00000 0.00000 56 4YY -0.00187 0.00217 0.00000 0.00000 0.00000 57 4ZZ -0.00149 -0.00393 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 3S 0.08843 52 3PX 0.00000 0.04949 53 3PY 0.00000 0.00000 0.04945 54 3PZ 0.00000 0.00000 0.00000 0.00553 55 4XX 0.00291 0.00000 0.00000 0.00000 0.00172 56 4YY 0.00290 0.00000 0.00000 0.00000 -0.00002 57 4ZZ -0.00362 0.00000 0.00000 0.00000 -0.00037 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 4YY 0.00174 57 4ZZ -0.00037 0.00274 58 4XY 0.00000 0.00000 0.00116 59 4XZ 0.00000 0.00000 0.00000 0.00019 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00017 Gross orbital populations: 1 1 1 H 1S 0.50809 2 2S 0.16566 3 3PX 0.01252 4 3PY 0.00485 5 3PZ 0.00661 6 2 H 1S 0.50809 7 2S 0.16566 8 3PX 0.00466 9 3PY 0.01288 10 3PZ 0.00644 11 3 H 1S 0.50809 12 2S 0.16566 13 3PX 0.00893 14 3PY 0.00837 15 3PZ 0.00668 16 4 H 1S 0.52254 17 2S 0.58879 18 3PX 0.00343 19 3PY 0.00126 20 3PZ 0.00092 21 5 H 1S 0.52254 22 2S 0.58879 23 3PX 0.00242 24 3PY 0.00225 25 3PZ 0.00095 26 6 H 1S 0.52254 27 2S 0.58879 28 3PX 0.00122 29 3PY 0.00356 30 3PZ 0.00084 31 7 N 1S 1.99170 32 2S 0.78803 33 2PX 0.80885 34 2PY 0.80894 35 2PZ 0.92303 36 3S 0.84733 37 3PX 0.43252 38 3PY 0.43262 39 3PZ 0.57265 40 4XX -0.01098 41 4YY -0.01074 42 4ZZ -0.01308 43 4XY 0.00435 44 4XZ 0.00835 45 4YZ 0.00787 46 8 B 1S 1.99158 47 2S 0.51485 48 2PX 0.60246 49 2PY 0.60224 50 2PZ 0.31571 51 3S 0.33489 52 3PX 0.25532 53 3PY 0.25517 54 3PZ 0.04287 55 4XX 0.01262 56 4YY 0.01274 57 4ZZ 0.00903 58 4XY 0.00942 59 4XZ 0.00296 60 4YZ 0.00271 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418942 -0.021358 -0.021358 0.003405 -0.001442 -0.001442 2 H -0.021358 0.418940 -0.021357 -0.001442 -0.001442 0.003405 3 H -0.021358 -0.021357 0.418942 -0.001442 0.003405 -0.001442 4 H 0.003405 -0.001442 -0.001442 0.766668 -0.020035 -0.020032 5 H -0.001442 -0.001442 0.003405 -0.020035 0.766676 -0.020034 6 H -0.001442 0.003405 -0.001442 -0.020032 -0.020034 0.766669 7 N 0.338531 0.338532 0.338531 -0.027571 -0.027571 -0.027570 8 B -0.017553 -0.017553 -0.017553 0.417385 0.417382 0.417384 7 8 1 H 0.338531 -0.017553 2 H 0.338532 -0.017553 3 H 0.338531 -0.017553 4 H -0.027571 0.417385 5 H -0.027571 0.417382 6 H -0.027570 0.417384 7 N 6.475582 0.182968 8 B 0.182968 3.582115 Mulliken charges: 1 1 H 0.302274 2 H 0.302274 3 H 0.302273 4 H -0.116936 5 H -0.116940 6 H -0.116937 7 N -0.591432 8 B 0.035424 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315390 8 B -0.315390 Electronic spatial extent (au): = 117.9165 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0042 Y= -0.1523 Z= -5.5625 Tot= 5.5646 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5735 YY= -15.5739 ZZ= -16.1080 XY= 0.0000 XZ= 0.0004 YZ= -0.0146 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1783 YY= 0.1779 ZZ= -0.3562 XY= 0.0000 XZ= 0.0004 YZ= -0.0146 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.0545 YYY= -1.8719 ZZZ= -18.3829 XYY= -1.0294 XXY= 0.9856 XXZ= -8.1353 XZZ= 0.0008 YZZ= -0.0604 YYZ= -8.0664 XYZ= 0.0291 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2831 YYYY= -34.2739 ZZZZ= -106.6220 XXXY= -0.0119 XXXZ= -0.4831 YYYX= 0.0422 YYYZ= -0.3992 ZZZX= 0.0283 ZZZY= -0.9872 XXYY= -11.4706 XXZZ= -23.4731 YYZZ= -23.5456 XXYZ= -0.9246 YYXZ= 0.5180 ZZXY= -0.0286 N-N= 4.044269009543D+01 E-N=-2.729731192684D+02 KE= 8.236808401071D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.413396 21.956794 2 O -6.674533 10.799424 3 O -0.947459 1.854208 4 O -0.547905 1.348039 5 O -0.547905 1.348040 6 O -0.503824 1.216778 7 O -0.346827 1.214016 8 O -0.267001 0.723371 9 O -0.267000 0.723372 10 V 0.028159 1.063380 11 V 0.105845 1.055970 12 V 0.105845 1.055970 13 V 0.185770 1.078450 14 V 0.220698 0.666468 15 V 0.220700 0.666474 16 V 0.249686 1.207334 17 V 0.454984 1.389587 18 V 0.454986 1.389581 19 V 0.478580 1.641712 20 V 0.652915 1.724236 21 V 0.652916 1.724235 22 V 0.668597 2.061027 23 V 0.788838 2.227967 24 V 0.801403 2.818145 25 V 0.801403 2.818143 26 V 0.887428 2.303226 27 V 0.956647 2.076356 28 V 0.956649 2.076357 29 V 0.999667 2.325890 30 V 1.184942 2.115847 31 V 1.184944 2.115846 32 V 1.441649 2.589011 33 V 1.549160 2.505879 34 V 1.549161 2.505878 35 V 1.661026 2.852344 36 V 1.761033 2.730433 37 V 1.761034 2.730433 38 V 2.005195 2.906643 39 V 2.086595 2.772374 40 V 2.181082 3.442095 41 V 2.181083 3.442094 42 V 2.270495 3.109658 43 V 2.270496 3.109661 44 V 2.294563 3.615108 45 V 2.443362 3.302161 46 V 2.443363 3.302162 47 V 2.448206 3.174779 48 V 2.692027 3.490743 49 V 2.692028 3.490744 50 V 2.724530 3.722102 51 V 2.906781 3.974474 52 V 2.906782 3.974476 53 V 3.040799 4.391881 54 V 3.163780 5.631165 55 V 3.219126 4.594410 56 V 3.219126 4.594410 57 V 3.402013 5.213059 58 V 3.402015 5.213059 59 V 3.636985 7.739627 60 V 4.113580 9.217080 Total kinetic energy from orbitals= 8.236808401071D+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 MWT NBO Storage needed: 11124 in NPA, 14659 in NBO ( 268435056 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 0.56152 0.09989 2 H 1 S Ryd( 2S) 0.00110 0.55194 3 H 1 px Ryd( 2p) 0.00054 2.86578 4 H 1 py Ryd( 2p) 0.00025 2.34402 5 H 1 pz Ryd( 2p) 0.00031 2.37833 6 H 2 S Val( 1S) 0.56152 0.09989 7 H 2 S Ryd( 2S) 0.00110 0.55194 8 H 2 px Ryd( 2p) 0.00024 2.33182 9 H 2 py Ryd( 2p) 0.00055 2.89308 10 H 2 pz Ryd( 2p) 0.00030 2.36323 11 H 3 S Val( 1S) 0.56152 0.09989 12 H 3 S Ryd( 2S) 0.00110 0.55194 13 H 3 px Ryd( 2p) 0.00040 2.62195 14 H 3 py Ryd( 2p) 0.00038 2.58193 15 H 3 pz Ryd( 2p) 0.00031 2.38426 16 H 4 S Val( 1S) 1.05825 0.04402 17 H 4 S Ryd( 2S) 0.00014 0.80212 18 H 4 px Ryd( 2p) 0.00026 2.85846 19 H 4 py Ryd( 2p) 0.00003 2.37517 20 H 4 pz Ryd( 2p) 0.00008 2.33870 21 H 5 S Val( 1S) 1.05825 0.04402 22 H 5 S Ryd( 2S) 0.00014 0.80212 23 H 5 px Ryd( 2p) 0.00016 2.63235 24 H 5 py Ryd( 2p) 0.00014 2.59704 25 H 5 pz Ryd( 2p) 0.00009 2.34293 26 H 6 S Val( 1S) 1.05825 0.04402 27 H 6 S Ryd( 2S) 0.00014 0.80212 28 H 6 px Ryd( 2p) 0.00003 2.36312 29 H 6 py Ryd( 2p) 0.00028 2.88109 30 H 6 pz Ryd( 2p) 0.00007 2.32812 31 N 7 S Cor( 1S) 1.99973 -14.26080 32 N 7 S Val( 2S) 1.43832 -0.67179 33 N 7 S Ryd( 3S) 0.00104 1.39035 34 N 7 S Ryd( 4S) 0.00000 3.83690 35 N 7 px Val( 2p) 1.44429 -0.27994 36 N 7 px Ryd( 3p) 0.00046 0.76245 37 N 7 py Val( 2p) 1.44443 -0.27995 38 N 7 py Ryd( 3p) 0.00047 0.76247 39 N 7 pz Val( 2p) 1.62695 -0.30116 40 N 7 pz Ryd( 3p) 0.00337 0.79987 41 N 7 dxy Ryd( 3d) 0.00027 2.37543 42 N 7 dxz Ryd( 3d) 0.00114 2.17423 43 N 7 dyz Ryd( 3d) 0.00109 2.15158 44 N 7 dx2y2 Ryd( 3d) 0.00031 2.39950 45 N 7 dz2 Ryd( 3d) 0.00004 2.30078 46 B 8 S Cor( 1S) 1.99948 -6.58885 47 B 8 S Val( 2S) 0.85080 0.04308 48 B 8 S Ryd( 3S) 0.00019 0.80494 49 B 8 S Ryd( 4S) 0.00001 3.57320 50 B 8 px Val( 2p) 0.95402 0.11562 51 B 8 px Ryd( 3p) 0.00097 0.44946 52 B 8 py Val( 2p) 0.95361 0.11561 53 B 8 py Ryd( 3p) 0.00097 0.44949 54 B 8 pz Val( 2p) 0.40584 0.09586 55 B 8 pz Ryd( 3p) 0.00133 0.48327 56 B 8 dxy Ryd( 3d) 0.00092 1.97767 57 B 8 dxz Ryd( 3d) 0.00009 1.71046 58 B 8 dyz Ryd( 3d) 0.00008 1.69787 59 B 8 dx2y2 Ryd( 3d) 0.00093 1.99143 60 B 8 dz2 Ryd( 3d) 0.00143 1.93852 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 0.43629 0.00000 0.56152 0.00219 0.56371 H 2 0.43629 0.00000 0.56152 0.00219 0.56371 H 3 0.43628 0.00000 0.56152 0.00219 0.56372 H 4 -0.05876 0.00000 1.05825 0.00052 1.05876 H 5 -0.05876 0.00000 1.05825 0.00052 1.05876 H 6 -0.05876 0.00000 1.05825 0.00052 1.05876 N 7 -0.96191 1.99973 5.95400 0.00818 7.96191 B 8 -0.17065 1.99948 3.16426 0.00692 5.17065 ======================================================================= * Total * 0.00000 3.99921 13.97756 0.02323 18.00000 Natural Population -------------------------------------------------------- Core 3.99921 ( 99.9802% of 4) Valence 13.97756 ( 99.8397% of 14) Natural Minimal Basis 17.97677 ( 99.8709% of 18) Natural Rydberg Basis 0.02323 ( 0.1291% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 0.56) H 2 1S( 0.56) H 3 1S( 0.56) H 4 1S( 1.06) H 5 1S( 1.06) H 6 1S( 1.06) N 7 [core]2S( 1.44)2p( 4.52) B 8 [core]2S( 0.85)2p( 2.31) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 17.95496 0.04504 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 17.95496 ( 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 0.04504 ( 0.250% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99648) BD ( 1) H 1 - N 7 ( 27.86%) 0.5278* H 1 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0299 -0.0087 0.0051 ( 72.14%) 0.8494* N 7 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.7829 0.0140 0.2217 0.0040 -0.3491 -0.0047 0.0057 -0.0192 -0.0054 0.0097 -0.0018 2. (1.99648) BD ( 1) H 2 - N 7 ( 27.86%) 0.5278* H 2 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0073 -0.0304 -0.0040 ( 72.14%) 0.8494* N 7 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 0.1908 0.0034 0.8025 0.0143 0.3218 0.0042 -0.0053 -0.0045 -0.0189 0.0106 0.0030 3. (1.99648) BD ( 1) H 3 - N 7 ( 27.86%) 0.5278* H 3 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0226 0.0213 -0.0054 ( 72.14%) 0.8494* N 7 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 0.5913 0.0106 -0.5525 -0.0099 0.3592 0.0048 0.0109 -0.0147 0.0137 -0.0009 0.0014 4. (1.99084) BD ( 1) H 4 - B 8 ( 53.12%) 0.7289* H 4 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0155 0.0044 -0.0081 ( 46.88%) 0.6847* B 8 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 -0.7828 0.0067 -0.2249 0.0024 0.2317 0.0154 0.0137 -0.0042 -0.0013 0.0213 -0.0157 5. (1.99084) BD ( 1) H 5 - B 8 ( 53.12%) 0.7289* H 5 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0117 0.0109 -0.0083 ( 46.88%) 0.6847* B 8 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 0.5914 -0.0051 -0.5558 0.0052 0.2418 0.0153 -0.0252 0.0036 -0.0035 0.0014 -0.0156 6. (1.99084) BD ( 1) H 6 - B 8 ( 53.12%) 0.7289* H 6 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0038 -0.0160 -0.0076 ( 46.88%) 0.6847* B 8 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 0.1909 -0.0016 0.7993 -0.0064 0.2044 0.0157 0.0116 0.0006 0.0025 -0.0226 -0.0159 7. (1.99380) BD ( 1) N 7 - B 8 ( 81.88%) 0.9049* N 7 s( 35.34%)p 1.83( 64.66%)d 0.00( 0.00%) 0.0001 0.5942 0.0161 0.0003 -0.0006 0.0000 0.0220 -0.0012 0.8026 -0.0434 0.0000 0.0000 -0.0001 0.0000 -0.0024 ( 18.12%) 0.4257* B 8 s( 15.49%)p 5.44( 84.25%)d 0.02( 0.26%) 0.0001 0.3931 -0.0205 0.0003 0.0007 0.0000 -0.0251 -0.0007 -0.9172 -0.0261 0.0000 -0.0001 0.0024 0.0000 0.0506 8. (1.99973) CR ( 1) N 7 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99947) CR ( 1) B 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (0.00119) RY*( 1) H 1 s( 91.17%)p 0.10( 8.83%) 0.0016 0.9549 -0.0397 -0.0198 -0.2937 11. (0.00022) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.2833 0.9587 -0.0265 12. (0.00021) RY*( 3) H 1 s( 8.83%)p10.33( 91.17%) 0.0002 0.2971 0.1322 0.0652 0.9434 13. (0.00001) RY*( 4) H 1 s( 0.10%)p99.99( 99.90%) 14. (0.00119) RY*( 1) H 2 s( 91.17%)p 0.10( 8.83%) 0.0016 0.9549 0.0100 0.0324 -0.2951 15. (0.00022) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9722 -0.2341 0.0072 16. (0.00021) RY*( 3) H 2 s( 8.83%)p10.33( 91.17%) 0.0002 0.2971 -0.0332 -0.1088 0.9481 17. (0.00001) RY*( 4) H 2 s( 0.10%)p99.99( 99.90%) 18. (0.00119) RY*( 1) H 3 s( 91.17%)p 0.10( 8.83%) 0.0016 0.9549 0.0304 -0.0367 -0.2932 19. (0.00022) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.6889 0.7246 -0.0193 20. (0.00021) RY*( 3) H 3 s( 8.82%)p10.33( 91.18%) 0.0002 0.2971 -0.1011 0.1213 0.9417 21. (0.00001) RY*( 4) H 3 s( 0.10%)p99.99( 99.90%) 22. (0.00014) RY*( 1) H 4 s( 97.96%)p 0.02( 2.04%) -0.0007 0.9897 -0.0331 -0.0136 -0.1383 23. (0.00001) RY*( 2) H 4 s( 0.13%)p99.99( 99.87%) 24. (0.00001) RY*( 3) H 4 s( 0.02%)p99.99( 99.98%) 25. (0.00001) RY*( 4) H 4 s( 1.92%)p51.06( 98.08%) 26. (0.00014) RY*( 1) H 5 s( 97.96%)p 0.02( 2.04%) -0.0007 0.9897 0.0252 -0.0277 -0.1378 27. (0.00001) RY*( 2) H 5 s( 0.08%)p99.99( 99.92%) 28. (0.00001) RY*( 3) H 5 s( 0.09%)p99.99( 99.91%) 29. (0.00001) RY*( 4) H 5 s( 1.91%)p51.38( 98.09%) 30. (0.00014) RY*( 1) H 6 s( 97.96%)p 0.02( 2.04%) -0.0007 0.9897 0.0082 0.0299 -0.1394 31. (0.00001) RY*( 2) H 6 s( 0.01%)p 1.00( 99.99%) 32. (0.00001) RY*( 3) H 6 s( 0.11%)p99.99( 99.89%) 33. (0.00001) RY*( 4) H 6 s( 1.95%)p50.23( 98.05%) 34. (0.00047) RY*( 1) N 7 s( 59.93%)p 0.63( 37.71%)d 0.04( 2.36%) 0.0000 -0.0191 0.7732 -0.0317 0.0000 0.0005 -0.0010 -0.0168 -0.0349 -0.6129 0.0000 0.0002 -0.0073 0.0001 -0.1534 35. (0.00032) RY*( 2) N 7 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0000 0.0000 0.0257 0.0560 0.0001 0.0002 0.0000 0.0000 -0.1402 0.9775 -0.0005 -0.1450 0.0012 36. (0.00032) RY*( 3) N 7 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0002 0.0257 0.0560 -0.0007 -0.0015 0.1433 -0.0076 0.9675 -0.1934 -0.0460 37. (0.00003) RY*( 4) N 7 s( 38.61%)p 1.59( 61.33%)d 0.00( 0.06%) 38. (0.00000) RY*( 5) N 7 s( 99.67%)p 0.00( 0.33%)d 0.00( 0.00%) 39. (0.00000) RY*( 6) N 7 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 40. (0.00000) RY*( 7) N 7 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 41. (0.00000) RY*( 8) N 7 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 42. (0.00000) RY*( 9) N 7 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 43. (0.00000) RY*(10) N 7 s( 1.85%)p 0.31( 0.57%)d52.66( 97.57%) 44. (0.00100) RY*( 1) B 8 s( 0.00%)p 1.00( 92.45%)d 0.08( 7.55%) 0.0000 0.0000 0.0000 0.0000 0.0133 0.9614 0.0000 0.0005 0.0000 0.0007 0.0896 -0.2463 0.0022 0.0828 -0.0004 45. (0.00100) RY*( 2) B 8 s( 0.00%)p 1.00( 92.45%)d 0.08( 7.55%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0005 0.0133 0.9610 -0.0004 -0.0263 -0.0825 0.0025 -0.2409 0.1029 0.0115 46. (0.00067) RY*( 3) B 8 s( 1.85%)p50.70( 93.54%)d 2.50( 4.62%) 0.0000 0.0148 -0.0568 0.1225 0.0000 0.0007 0.0013 -0.0265 0.0470 -0.9656 0.0000 -0.0003 0.0102 -0.0001 0.2147 47. (0.00002) RY*( 4) B 8 s( 98.99%)p 0.00( 0.14%)d 0.01( 0.87%) 48. (0.00000) RY*( 5) B 8 s( 98.40%)p 0.02( 1.60%)d 0.00( 0.00%) 49. (0.00000) RY*( 6) B 8 s( 0.00%)p 1.00( 1.67%)d58.73( 98.33%) 50. (0.00000) RY*( 7) B 8 s( 0.00%)p 1.00( 6.06%)d15.51( 93.94%) 51. (0.00000) RY*( 8) B 8 s( 0.00%)p 1.00( 5.84%)d16.14( 94.16%) 52. (0.00000) RY*( 9) B 8 s( 0.00%)p 1.00( 1.74%)d56.56( 98.26%) 53. (0.00000) RY*(10) B 8 s( 0.74%)p 6.81( 5.07%)d99.99( 94.18%) 54. (0.00813) BD*( 1) H 1 - N 7 ( 72.14%) 0.8494* H 1 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0299 -0.0087 0.0051 ( 27.86%) -0.5278* N 7 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.7829 0.0140 0.2217 0.0040 -0.3491 -0.0047 0.0057 -0.0192 -0.0054 0.0097 -0.0018 55. (0.00813) BD*( 1) H 2 - N 7 ( 72.14%) 0.8494* H 2 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0073 -0.0304 -0.0040 ( 27.86%) -0.5278* N 7 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 0.1908 0.0034 0.8025 0.0143 0.3218 0.0042 -0.0053 -0.0045 -0.0189 0.0106 0.0030 56. (0.00813) BD*( 1) H 3 - N 7 ( 72.14%) 0.8494* H 3 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0226 0.0213 -0.0054 ( 27.86%) -0.5278* N 7 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 0.5913 0.0106 -0.5525 -0.0099 0.3592 0.0048 0.0109 -0.0147 0.0137 -0.0009 0.0014 57. (0.00206) BD*( 1) H 4 - B 8 ( 46.88%) 0.6847* H 4 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 -0.0155 -0.0044 0.0081 ( 53.12%) -0.7289* B 8 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) 0.0001 -0.5308 -0.0027 0.0000 0.7828 -0.0067 0.2249 -0.0024 -0.2317 -0.0154 -0.0137 0.0042 0.0013 -0.0213 0.0157 58. (0.00206) BD*( 1) H 5 - B 8 ( 46.88%) 0.6847* H 5 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0117 -0.0109 0.0083 ( 53.12%) -0.7289* B 8 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) 0.0001 -0.5308 -0.0027 0.0000 -0.5914 0.0051 0.5558 -0.0052 -0.2418 -0.0153 0.0252 -0.0036 0.0035 -0.0014 0.0156 59. (0.00206) BD*( 1) H 6 - B 8 ( 46.88%) 0.6847* H 6 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0038 0.0160 0.0076 ( 53.12%) -0.7289* B 8 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) 0.0001 -0.5308 -0.0027 0.0000 -0.1909 0.0016 -0.7993 0.0064 -0.2044 -0.0157 -0.0116 -0.0006 -0.0025 0.0226 0.0159 60. (0.00525) BD*( 1) N 7 - B 8 ( 18.12%) 0.4257* N 7 s( 35.34%)p 1.83( 64.66%)d 0.00( 0.00%) -0.0001 -0.5942 -0.0161 -0.0003 0.0006 0.0000 -0.0220 0.0012 -0.8026 0.0434 0.0000 0.0000 0.0001 0.0000 0.0024 ( 81.88%) -0.9049* B 8 s( 15.49%)p 5.44( 84.25%)d 0.02( 0.26%) -0.0001 -0.3931 0.0205 -0.0003 -0.0007 0.0000 0.0251 0.0007 0.9172 0.0261 0.0000 0.0001 -0.0024 0.0000 -0.0506 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) H 1 - N 7 68.6 195.9 -- -- -- 113.1 15.8 1.7 2. BD ( 1) H 2 - N 7 70.5 76.6 -- -- -- 111.2 256.6 1.7 3. BD ( 1) H 3 - N 7 67.9 316.9 -- -- -- 113.8 136.9 1.7 4. BD ( 1) H 4 - B 8 105.0 16.1 -- -- -- 73.0 196.0 2.0 5. BD ( 1) H 5 - B 8 105.7 136.8 -- -- -- 72.3 316.8 2.0 6. BD ( 1) H 6 - B 8 103.1 256.6 -- -- -- 74.9 76.6 2.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) H 1 - N 7 / 60. BD*( 1) N 7 - B 8 0.81 0.94 0.025 2. BD ( 1) H 2 - N 7 / 60. BD*( 1) N 7 - B 8 0.81 0.94 0.025 3. BD ( 1) H 3 - N 7 / 60. BD*( 1) N 7 - B 8 0.81 0.94 0.025 4. BD ( 1) H 4 - B 8 / 54. BD*( 1) H 1 - N 7 2.15 0.76 0.036 4. BD ( 1) H 4 - B 8 / 60. BD*( 1) N 7 - B 8 0.54 0.61 0.016 5. BD ( 1) H 5 - B 8 / 56. BD*( 1) H 3 - N 7 2.15 0.76 0.036 5. BD ( 1) H 5 - B 8 / 60. BD*( 1) N 7 - B 8 0.54 0.61 0.016 6. BD ( 1) H 6 - B 8 / 55. BD*( 1) H 2 - N 7 2.15 0.76 0.036 6. BD ( 1) H 6 - B 8 / 60. BD*( 1) N 7 - B 8 0.54 0.61 0.016 7. BD ( 1) N 7 - B 8 / 10. RY*( 1) H 1 0.73 1.32 0.028 7. BD ( 1) N 7 - B 8 / 14. RY*( 1) H 2 0.73 1.32 0.028 7. BD ( 1) N 7 - B 8 / 18. RY*( 1) H 3 0.73 1.32 0.028 7. BD ( 1) N 7 - B 8 / 54. BD*( 1) H 1 - N 7 1.47 1.02 0.035 7. BD ( 1) N 7 - B 8 / 55. BD*( 1) H 2 - N 7 1.47 1.02 0.035 7. BD ( 1) N 7 - B 8 / 56. BD*( 1) H 3 - N 7 1.47 1.02 0.035 8. CR ( 1) N 7 / 46. RY*( 3) B 8 0.92 14.87 0.104 8. CR ( 1) N 7 / 60. BD*( 1) N 7 - B 8 0.52 14.53 0.077 9. CR ( 1) B 8 / 60. BD*( 1) N 7 - B 8 1.02 6.86 0.075 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6BN) 1. BD ( 1) H 1 - N 7 1.99648 -0.67484 60(g) 2. BD ( 1) H 2 - N 7 1.99648 -0.67484 60(g) 3. BD ( 1) H 3 - N 7 1.99648 -0.67484 60(g) 4. BD ( 1) H 4 - B 8 1.99084 -0.33984 54(v),60(g) 5. BD ( 1) H 5 - B 8 1.99084 -0.33984 56(v),60(g) 6. BD ( 1) H 6 - B 8 1.99084 -0.33984 55(v),60(g) 7. BD ( 1) N 7 - B 8 1.99380 -0.59805 54(g),55(g),56(g),10(v) 14(v),18(v) 8. CR ( 1) N 7 1.99973 -14.26067 46(v),60(g) 9. CR ( 1) B 8 1.99947 -6.58891 60(g) 10. RY*( 1) H 1 0.00119 0.71997 11. RY*( 2) H 1 0.00022 2.29808 12. RY*( 3) H 1 0.00021 2.15141 13. RY*( 4) H 1 0.00001 2.96047 14. RY*( 1) H 2 0.00119 0.71997 15. RY*( 2) H 2 0.00022 2.29808 16. RY*( 3) H 2 0.00021 2.15141 17. RY*( 4) H 2 0.00001 2.96047 18. RY*( 1) H 3 0.00119 0.71997 19. RY*( 2) H 3 0.00022 2.29808 20. RY*( 3) H 3 0.00021 2.15142 21. RY*( 4) H 3 0.00001 2.96047 22. RY*( 1) H 4 0.00014 0.83243 23. RY*( 2) H 4 0.00001 2.86073 24. RY*( 3) H 4 0.00001 2.37536 25. RY*( 4) H 4 0.00001 2.30373 26. RY*( 1) H 5 0.00014 0.83242 27. RY*( 2) H 5 0.00001 2.63381 28. RY*( 3) H 5 0.00001 2.59820 29. RY*( 4) H 5 0.00001 2.30782 30. RY*( 1) H 6 0.00014 0.83243 31. RY*( 2) H 6 0.00001 2.36321 32. RY*( 3) H 6 0.00001 2.88304 33. RY*( 4) H 6 0.00001 2.29357 34. RY*( 1) N 7 0.00047 1.25796 35. RY*( 2) N 7 0.00032 2.28900 36. RY*( 3) N 7 0.00032 2.28900 37. RY*( 4) N 7 0.00003 0.95468 38. RY*( 5) N 7 0.00000 3.82335 39. RY*( 6) N 7 0.00000 2.25317 40. RY*( 7) N 7 0.00000 0.76433 41. RY*( 8) N 7 0.00000 0.76436 42. RY*( 9) N 7 0.00000 2.25315 43. RY*( 10) N 7 0.00000 2.29926 44. RY*( 1) B 8 0.00100 0.54828 45. RY*( 2) B 8 0.00100 0.54828 46. RY*( 3) B 8 0.00067 0.60747 47. RY*( 4) B 8 0.00002 0.82437 48. RY*( 5) B 8 0.00000 3.51439 49. RY*( 6) B 8 0.00000 1.94746 50. RY*( 7) B 8 0.00000 1.63881 51. RY*( 8) B 8 0.00000 1.63114 52. RY*( 9) B 8 0.00000 1.94979 53. RY*( 10) B 8 0.00000 1.83556 54. BD*( 1) H 1 - N 7 0.00813 0.41822 55. BD*( 1) H 2 - N 7 0.00813 0.41822 56. BD*( 1) H 3 - N 7 0.00813 0.41822 57. BD*( 1) H 4 - B 8 0.00206 0.48722 58. BD*( 1) H 5 - B 8 0.00206 0.48722 59. BD*( 1) H 6 - B 8 0.00206 0.48722 60. BD*( 1) N 7 - B 8 0.00525 0.26780 ------------------------------- Total Lewis 17.95496 ( 99.7498%) 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| IMPERIAL COLLEGE-CHWS-269|SP|RB3LYP|6-31G(d,p)|B1H6N1|MWT12|12-Ma r-2015|0||# b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity||NH3BH3 MWT NBO||0,1|H,0,-1.096509,0.244262,-0.918756|H,0,-1.096505,-0.917798, 0.247841|H,0,-1.09651,0.673535,0.670915|H,0,1.241477,-0.300804,1.13141 5|H,0,1.241477,-0.829433,-0.82621|H,0,1.241478,1.130236,-0.305203|N,0, -0.731123,0.,0.|B,0,0.936591,0.,0.||Version=EM64W-G09RevD.01|State=1-A |HF=-83.2246906|RMSD=4.320e-009|Dipole=-2.1892929,0.0000074,0.0000055| Quadrupole=-0.2650901,0.1325455,0.1325446,0.0000134,0.0000122,0.000004 4|PG=C01 [X(B1H6N1)]||@ SCHOPENHAUER'S LAW OF ENTROPY IF YOU PUT A SPOONFUL OF WINE IN A BARREL FULL OF SEWAGE, YOU GET SEWAGE. IF YOU PUT A SPOONFUL OF SEWAGE IN A BARREL FULL OF WINE, YOU GET SEWAGE. Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 12 10:23:14 2015.