Entering Link 1 = C:\G09W\l1.exe PID= 3188. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 10-Feb-2010 ****************************************** %chk=C:\Documents and Settings\ggz07\Desktop\3rd year comp lab\Module 2\new proj .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; ------------- Molecule Name ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0.74475 0. -0.00001 H 1.11082 0.88814 -0.33452 H 1.11077 -0.1544 0.93641 H 1.11083 -0.73378 -0.60186 B -0.9526 0. -0.00001 H -1.26093 -0.90319 -0.7413 H -1.26086 -0.19041 1.15281 H -1.26086 1.09362 -0.41146 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.744747 0.000004 -0.000005 2 1 0 1.110815 0.888136 -0.334524 3 1 0 1.110773 -0.154404 0.936414 4 1 0 1.110826 -0.733783 -0.601860 5 5 0 -0.952599 0.000000 -0.000007 6 1 0 -1.260932 -0.903193 -0.741303 7 1 0 -1.260858 -0.190405 1.152806 8 1 0 -1.260856 1.093622 -0.411463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.017196 0.000000 3 H 1.017201 1.643829 0.000000 4 H 1.017195 1.643803 1.643766 0.000000 5 B 1.697346 2.271203 2.271173 2.271208 0.000000 6 H 2.321214 2.999919 3.000067 2.381886 1.208448 7 H 2.321138 3.000039 2.381755 2.999833 1.208410 8 H 2.321151 2.381799 2.999828 3.000089 1.208440 6 7 8 6 H 0.000000 7 H 2.023787 0.000000 8 H 2.023874 2.023774 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 7 0 0.744747 0.000004 -0.000005 2 1 0 1.110815 0.888136 -0.334524 3 1 0 1.110773 -0.154404 0.936414 4 1 0 1.110826 -0.733783 -0.601860 5 5 0 -0.952599 0.000000 -0.000007 6 1 0 -1.260932 -0.903193 -0.741303 7 1 0 -1.260858 -0.190405 1.152806 8 1 0 -1.260856 1.093622 -0.411463 --------------------------------------------------------------------- Rotational constants (GHZ): 73.7662762 17.0095528 17.0093925 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 40.1628275887 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 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=2646230. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2214570258 A.U. after 11 cycles Convg = 0.6091D-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 -- -14.41096 -6.67560 -0.94551 -0.54658 -0.54657 Alpha occ. eigenvalues -- -0.49949 -0.34705 -0.26624 -0.26623 Alpha virt. eigenvalues -- 0.02821 0.10109 0.10110 0.18128 0.22810 Alpha virt. eigenvalues -- 0.22813 0.24693 0.45166 0.45168 0.47821 Alpha virt. eigenvalues -- 0.67609 0.67942 0.67944 0.78085 0.81287 Alpha virt. eigenvalues -- 0.81287 0.87043 0.93175 0.93177 0.99678 Alpha virt. eigenvalues -- 1.17297 1.17297 1.45076 1.54446 1.54448 Alpha virt. eigenvalues -- 1.65354 1.76058 1.76064 2.00706 2.08733 Alpha virt. eigenvalues -- 2.19740 2.19742 2.23669 2.23670 2.28249 Alpha virt. eigenvalues -- 2.45186 2.50374 2.50377 2.65566 2.65571 Alpha virt. eigenvalues -- 2.72732 2.91757 2.91759 3.03600 3.17838 Alpha virt. eigenvalues -- 3.25229 3.25235 3.36736 3.36738 3.63055 Alpha virt. eigenvalues -- 4.11800 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.41096 -6.67560 -0.94551 -0.54658 -0.54657 1 1 N 1S 0.99264 -0.00013 -0.20471 0.00000 0.00000 2 2S 0.03473 -0.00005 0.42686 0.00001 0.00000 3 2PX 0.00086 0.00033 0.06664 0.00001 -0.00004 4 2PY 0.00000 0.00000 -0.00001 0.42395 0.25413 5 2PZ 0.00000 0.00000 0.00000 -0.25413 0.42396 6 3S 0.00456 0.00206 0.43656 0.00001 0.00001 7 3PX -0.00037 -0.00150 0.02102 0.00000 -0.00003 8 3PY 0.00000 0.00000 0.00000 0.21710 0.13014 9 3PZ 0.00000 0.00000 0.00000 -0.13014 0.21711 10 4XX -0.00845 -0.00071 -0.00785 0.00000 0.00000 11 4YY -0.00828 -0.00021 -0.00886 0.01067 -0.00641 12 4ZZ -0.00828 -0.00021 -0.00886 -0.01068 0.00641 13 4XY 0.00000 0.00000 0.00000 0.01712 0.01026 14 4XZ 0.00000 0.00000 0.00000 -0.01026 0.01712 15 4YZ 0.00000 0.00000 0.00000 -0.00740 -0.01233 16 2 H 1S 0.00021 0.00004 0.13900 0.27008 0.04908 17 2S -0.00040 0.00110 0.01199 0.15266 0.02775 18 3PX 0.00004 -0.00019 -0.00516 -0.00636 -0.00116 19 3PY 0.00008 -0.00011 -0.01734 -0.00928 0.00268 20 3PZ -0.00003 0.00004 0.00653 0.00117 0.01181 21 3 H 1S 0.00021 0.00004 0.13900 -0.17755 0.20934 22 2S -0.00040 0.00110 0.01199 -0.10036 0.11834 23 3PX 0.00004 -0.00019 -0.00516 0.00418 -0.00493 24 3PY -0.00001 0.00002 0.00301 0.00821 0.00893 25 3PZ 0.00008 -0.00012 -0.01828 0.00741 -0.00567 26 4 H 1S 0.00021 0.00004 0.13900 -0.09253 -0.25844 27 2S -0.00040 0.00110 0.01199 -0.05230 -0.14609 28 3PX 0.00004 -0.00019 -0.00516 0.00218 0.00608 29 3PY -0.00006 0.00009 0.01432 0.00487 -0.00934 30 3PZ -0.00005 0.00007 0.01175 -0.01085 -0.00234 31 5 B 1S 0.00000 0.99297 -0.02499 0.00000 -0.00001 32 2S -0.00016 0.05610 0.03613 0.00000 0.00002 33 2PX 0.00017 0.00144 0.03819 0.00000 0.00001 34 2PY 0.00000 0.00000 0.00000 0.03888 0.02331 35 2PZ 0.00000 0.00000 0.00000 -0.02331 0.03888 36 3S -0.00085 -0.02534 -0.02249 0.00001 -0.00001 37 3PX -0.00025 -0.00119 -0.00889 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 -0.00200 -0.00121 39 3PZ 0.00000 0.00000 -0.00001 0.00119 -0.00199 40 4XX 0.00044 -0.00929 0.01237 0.00000 0.00000 41 4YY 0.00000 -0.00922 -0.00318 0.00185 -0.00111 42 4ZZ 0.00000 -0.00922 -0.00318 -0.00185 0.00111 43 4XY 0.00000 0.00000 0.00000 0.00562 0.00337 44 4XZ 0.00000 0.00000 0.00000 -0.00337 0.00562 45 4YZ 0.00000 0.00000 0.00000 -0.00128 -0.00213 46 6 H 1S 0.00004 -0.00063 0.00747 -0.00680 -0.01900 47 2S 0.00011 0.00492 0.00871 -0.00681 -0.01901 48 3PX -0.00001 0.00009 0.00094 -0.00023 -0.00065 49 3PY 0.00001 0.00023 0.00101 0.00053 -0.00031 50 3PZ 0.00001 0.00019 0.00083 -0.00072 0.00016 51 7 H 1S 0.00004 -0.00063 0.00747 -0.01306 0.01540 52 2S 0.00011 0.00492 0.00871 -0.01307 0.01541 53 3PX -0.00001 0.00009 0.00094 -0.00045 0.00053 54 3PY 0.00000 0.00005 0.00021 0.00069 0.00062 55 3PZ -0.00002 -0.00030 -0.00129 0.00021 -0.00001 56 8 H 1S 0.00004 -0.00063 0.00747 0.01986 0.00362 57 2S 0.00011 0.00492 0.00871 0.01987 0.00363 58 3PX -0.00001 0.00009 0.00094 0.00068 0.00012 59 3PY -0.00001 -0.00028 -0.00123 -0.00019 0.00030 60 3PZ 0.00001 0.00011 0.00046 -0.00011 0.00088 6 7 8 9 10 O O O O V Eigenvalues -- -0.49949 -0.34705 -0.26624 -0.26623 0.02821 1 1 N 1S 0.01311 0.05099 0.00000 0.00000 -0.13213 2 2S -0.02611 -0.12085 -0.00001 0.00001 0.19877 3 2PX 0.38188 0.38800 0.00001 -0.00001 0.15441 4 2PY 0.00002 0.00000 -0.07715 0.00672 0.00000 5 2PZ 0.00004 0.00000 -0.00672 -0.07716 0.00001 6 3S -0.05717 -0.23539 -0.00001 0.00002 1.78343 7 3PX 0.24536 0.26695 0.00001 -0.00001 0.28522 8 3PY 0.00001 0.00000 -0.04227 0.00367 -0.00001 9 3PZ 0.00003 0.00001 -0.00367 -0.04228 0.00003 10 4XX -0.00260 0.01065 0.00000 0.00000 -0.02971 11 4YY 0.00148 -0.00044 -0.00110 0.00257 -0.04151 12 4ZZ 0.00148 -0.00044 0.00109 -0.00257 -0.04150 13 4XY 0.00000 0.00000 -0.01569 0.00137 0.00000 14 4XZ 0.00000 0.00000 -0.00137 -0.01569 0.00000 15 4YZ 0.00000 0.00000 0.00297 0.00127 0.00000 16 2 H 1S 0.06400 0.04289 -0.05543 0.02659 -0.06380 17 2S 0.03161 0.06079 -0.04054 0.01945 -0.83701 18 3PX 0.00803 0.01003 -0.00270 0.00130 -0.00253 19 3PY -0.00555 -0.00286 0.00090 -0.00133 -0.01127 20 3PZ 0.00209 0.00108 -0.00140 -0.00171 0.00424 21 3 H 1S 0.06401 0.04288 0.00470 -0.06130 -0.06380 22 2S 0.03161 0.06079 0.00343 -0.04484 -0.83705 23 3PX 0.00803 0.01003 0.00023 -0.00299 -0.00253 24 3PY 0.00097 0.00050 -0.00224 -0.00041 0.00196 25 3PZ -0.00586 -0.00301 -0.00048 0.00143 -0.01188 26 4 H 1S 0.06398 0.04288 0.05074 0.03472 -0.06378 27 2S 0.03159 0.06079 0.03712 0.02538 -0.83698 28 3PX 0.00803 0.01003 0.00247 0.00169 -0.00253 29 3PY 0.00459 0.00236 0.00012 0.00185 0.00931 30 3PZ 0.00376 0.00194 0.00178 -0.00093 0.00763 31 5 B 1S 0.16118 -0.09481 0.00000 0.00001 -0.01169 32 2S -0.24549 0.16106 0.00001 0.00000 0.02622 33 2PX -0.06720 -0.22942 0.00000 0.00002 -0.12414 34 2PY 0.00000 -0.00001 0.37466 -0.03265 0.00001 35 2PZ -0.00001 0.00003 0.03265 0.37466 0.00000 36 3S -0.15086 0.14695 -0.00002 -0.00004 0.16232 37 3PX -0.01370 -0.04865 0.00000 0.00000 -0.23968 38 3PY 0.00001 0.00000 0.15921 -0.01389 0.00002 39 3PZ 0.00002 0.00000 0.01387 0.15923 0.00009 40 4XX -0.00950 -0.03095 0.00000 0.00000 -0.00593 41 4YY 0.00243 0.01695 0.00809 -0.01892 -0.00096 42 4ZZ 0.00243 0.01695 -0.00809 0.01892 -0.00096 43 4XY 0.00000 0.00000 -0.00599 0.00052 0.00000 44 4XZ 0.00000 0.00000 -0.00052 -0.00599 0.00000 45 4YZ 0.00000 0.00000 -0.02184 -0.00934 0.00000 46 6 H 1S -0.10286 0.13523 -0.22464 -0.15382 0.01553 47 2S -0.08118 0.14046 -0.26136 -0.17896 -0.09026 48 3PX -0.00311 -0.00075 -0.00405 -0.00277 -0.00474 49 3PY -0.00576 0.00451 -0.00161 -0.00533 0.00168 50 3PZ -0.00473 0.00371 -0.00534 0.00150 0.00137 51 7 H 1S -0.10287 0.13525 -0.02088 0.27145 0.01552 52 2S -0.08120 0.14048 -0.02428 0.31582 -0.09038 53 3PX -0.00311 -0.00075 -0.00038 0.00489 -0.00474 54 3PY -0.00121 0.00095 0.00534 0.00133 0.00035 55 3PZ 0.00735 -0.00576 0.00132 -0.00545 -0.00214 56 8 H 1S -0.10286 0.13522 0.24553 -0.11765 0.01553 57 2S -0.08119 0.14046 0.28567 -0.13687 -0.09030 58 3PX -0.00311 -0.00075 0.00442 -0.00212 -0.00474 59 3PY 0.00697 -0.00547 -0.00390 0.00401 -0.00203 60 3PZ -0.00262 0.00206 0.00400 0.00379 0.00076 11 12 13 14 15 V V V V V Eigenvalues -- 0.10109 0.10110 0.18128 0.22810 0.22813 1 1 N 1S 0.00000 0.00000 0.02523 0.00002 0.00000 2 2S 0.00001 0.00000 -0.05352 -0.00003 0.00000 3 2PX 0.00003 0.00000 0.34759 0.00001 0.00002 4 2PY -0.05455 -0.38479 0.00002 -0.06649 -0.17833 5 2PZ -0.38478 0.05455 0.00004 0.17835 -0.06649 6 3S 0.00006 0.00002 -0.15039 -0.00024 0.00003 7 3PX 0.00007 0.00000 0.82002 0.00016 0.00001 8 3PY -0.12684 -0.89454 0.00004 -0.15118 -0.40522 9 3PZ -0.89451 0.12685 0.00007 0.40523 -0.15116 10 4XX 0.00000 0.00000 0.03544 0.00001 0.00000 11 4YY -0.01279 0.00934 -0.00779 -0.01513 -0.00203 12 4ZZ 0.01279 -0.00934 -0.00779 0.01513 0.00203 13 4XY 0.00081 0.00574 0.00000 -0.00929 -0.02489 14 4XZ 0.00574 -0.00081 0.00000 0.02488 -0.00930 15 4YZ -0.01079 -0.01477 0.00000 -0.00234 0.01747 16 2 H 1S -0.03122 0.14000 -0.04177 -0.02494 -0.02857 17 2S -0.32990 1.47933 -0.43817 0.31728 0.36387 18 3PX -0.00157 0.00704 0.00466 -0.00169 -0.00193 19 3PY -0.00429 0.00401 -0.00187 -0.00029 0.00159 20 3PZ -0.00819 -0.00370 0.00071 -0.00277 0.00191 21 3 H 1S 0.13686 -0.04295 -0.04177 0.03720 -0.00732 22 2S 1.44601 -0.45401 -0.43820 -0.47379 0.09275 23 3PX 0.00689 -0.00216 0.00466 0.00252 -0.00050 24 3PY -0.00358 -0.00860 0.00033 0.00085 0.00343 25 3PZ 0.00442 -0.00299 -0.00198 -0.00093 0.00078 26 4 H 1S -0.10564 -0.09703 -0.04177 -0.01227 0.03589 27 2S -1.11625 -1.02536 -0.43806 0.15656 -0.45671 28 3PX -0.00531 -0.00488 0.00466 -0.00082 0.00243 29 3PY 0.00698 -0.00168 0.00155 0.00187 0.00153 30 3PZ -0.00250 0.00757 0.00127 -0.00284 -0.00025 31 5 B 1S 0.00000 0.00000 -0.05001 -0.00009 0.00004 32 2S -0.00002 0.00000 0.05163 0.00008 -0.00002 33 2PX -0.00001 0.00000 0.37723 -0.00006 0.00007 34 2PY -0.01351 -0.09556 -0.00002 0.08662 0.23202 35 2PZ -0.09556 0.01351 -0.00001 -0.23192 0.08666 36 3S 0.00007 -0.00001 0.34706 0.00146 -0.00065 37 3PX 0.00002 0.00000 1.30850 -0.00012 0.00025 38 3PY -0.04509 -0.31979 -0.00016 0.65174 1.74560 39 3PZ -0.31984 0.04516 -0.00025 -1.74559 0.65170 40 4XX 0.00000 0.00000 -0.00682 0.00001 0.00000 41 4YY -0.00433 0.00316 0.01545 -0.01700 -0.00229 42 4ZZ 0.00433 -0.00316 0.01545 0.01702 0.00229 43 4XY -0.00057 -0.00403 0.00000 0.00296 0.00794 44 4XZ -0.00403 0.00057 0.00000 -0.00794 0.00297 45 4YZ -0.00365 -0.00500 0.00000 -0.00264 0.01965 46 6 H 1S -0.01723 -0.01582 0.03928 -0.03516 0.10258 47 2S -0.27705 -0.25455 0.21569 -0.59540 1.73702 48 3PX -0.00090 -0.00083 0.01312 0.00059 -0.00173 49 3PY 0.00227 -0.00131 -0.00259 0.00956 0.00440 50 3PZ -0.00159 0.00268 -0.00213 -0.01235 -0.00331 51 7 H 1S 0.02232 -0.00701 0.03931 0.10640 -0.02084 52 2S 0.35902 -0.11266 0.21610 1.80072 -0.35293 53 3PX 0.00116 -0.00036 0.01312 -0.00179 0.00035 54 3PY -0.00132 -0.00366 -0.00055 0.00336 0.01594 55 3PZ 0.00076 -0.00091 0.00330 -0.00083 0.00290 56 8 H 1S -0.00509 0.02283 0.03931 -0.07129 -0.08170 57 2S -0.08201 0.36722 0.21597 -1.20726 -1.38314 58 3PX -0.00027 0.00119 0.01312 0.00120 0.00138 59 3PY -0.00156 0.00062 0.00313 -0.00353 0.00480 60 3PZ -0.00352 -0.00115 -0.00118 -0.01196 0.00979 16 17 18 19 20 V V V 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0.00000 0.00000 0.00000 0.00016 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00114 46 6 H 1S 0.00188 0.00043 0.00029 0.00019 0.00377 47 2S 0.00282 0.00065 0.00011 0.00008 0.00146 48 3PX 0.00000 -0.00001 -0.00001 0.00000 0.00003 49 3PY 0.00003 -0.00002 0.00000 0.00001 0.00004 50 3PZ -0.00001 0.00000 0.00001 0.00000 0.00002 51 7 H 1S -0.00068 0.00635 0.00001 0.00046 0.00041 52 2S -0.00287 0.00764 0.00000 0.00018 0.00016 53 3PX -0.00001 0.00002 0.00000 -0.00001 0.00000 54 3PY 0.00000 0.00000 0.00000 0.00000 -0.00006 55 3PZ -0.00001 0.00012 0.00000 0.00001 0.00000 56 8 H 1S 0.00498 -0.00060 0.00042 0.00006 0.00170 57 2S 0.00631 -0.00204 0.00016 0.00002 0.00066 58 3PX 0.00002 -0.00001 -0.00001 0.00000 0.00001 59 3PY 0.00009 -0.00001 0.00001 0.00000 0.00002 60 3PZ -0.00001 -0.00001 0.00000 0.00000 -0.00003 46 47 48 49 50 46 6 H 1S 0.20691 47 2S 0.15016 0.25433 48 3PX 0.00000 0.00000 0.00007 49 3PY 0.00000 0.00000 0.00000 0.00017 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00014 51 7 H 1S -0.00010 -0.00308 0.00000 0.00000 0.00002 52 2S -0.00308 -0.01473 0.00000 -0.00003 0.00020 53 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PY 0.00001 0.00007 0.00000 0.00000 0.00000 55 3PZ 0.00001 0.00011 0.00000 0.00000 0.00000 56 8 H 1S -0.00010 -0.00308 0.00000 0.00002 0.00000 57 2S -0.00308 -0.01473 0.00000 0.00020 -0.00002 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00001 0.00015 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00003 0.00000 0.00000 0.00000 51 52 53 54 55 51 7 H 1S 0.20692 52 2S 0.15017 0.25433 53 3PX 0.00000 0.00000 0.00007 54 3PY 0.00000 0.00000 0.00000 0.00007 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00024 56 8 H 1S -0.00010 -0.00308 0.00000 0.00001 0.00001 57 2S -0.00308 -0.01472 0.00000 0.00014 0.00003 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00001 0.00018 0.00000 0.00000 0.00000 56 57 58 59 60 56 8 H 1S 0.20691 57 2S 0.15017 0.25434 58 3PX 0.00000 0.00000 0.00007 59 3PY 0.00000 0.00000 0.00000 0.00022 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00009 Gross orbital populations: 1 1 1 N 1S 1.99170 2 2S 0.78624 3 2PX 0.92042 4 2PY 0.80993 5 2PZ 0.80993 6 3S 0.85616 7 3PX 0.58709 8 3PY 0.43005 9 3PZ 0.43006 10 4XX -0.01326 11 4YY -0.01125 12 4ZZ -0.01125 13 4XY 0.00808 14 4XZ 0.00808 15 4YZ 0.00420 16 2 H 1S 0.50747 17 2S 0.16381 18 3PX 0.00658 19 3PY 0.01213 20 3PZ 0.00536 21 3 H 1S 0.50747 22 2S 0.16382 23 3PX 0.00658 24 3PY 0.00448 25 3PZ 0.01301 26 4 H 1S 0.50747 27 2S 0.16381 28 3PX 0.00658 29 3PY 0.00963 30 3PZ 0.00786 31 5 B 1S 1.99155 32 2S 0.51672 33 2PX 0.29950 34 2PY 0.60540 35 2PZ 0.60541 36 3S 0.33656 37 3PX 0.04277 38 3PY 0.26020 39 3PZ 0.26024 40 4XX 0.00760 41 4YY 0.01244 42 4ZZ 0.01243 43 4XY 0.00259 44 4XZ 0.00259 45 4YZ 0.00930 46 6 H 1S 0.52325 47 2S 0.58523 48 3PX 0.00092 49 3PY 0.00262 50 3PZ 0.00212 51 7 H 1S 0.52327 52 2S 0.58523 53 3PX 0.00092 54 3PY 0.00117 55 3PZ 0.00357 56 8 H 1S 0.52326 57 2S 0.58524 58 3PX 0.00092 59 3PY 0.00332 60 3PZ 0.00142 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.515650 0.339475 0.339476 0.339473 0.154489 -0.027463 2 H 0.339475 0.408396 -0.019772 -0.019774 -0.013705 0.002092 3 H 0.339476 -0.019772 0.408402 -0.019776 -0.013708 0.002094 4 H 0.339473 -0.019774 -0.019776 0.408407 -0.013706 -0.003451 5 B 0.154489 -0.013705 -0.013708 -0.013706 3.591589 0.420117 6 H -0.027463 0.002092 0.002094 -0.003451 0.420117 0.761954 7 H -0.027459 0.002094 -0.003453 0.002092 0.420115 -0.020601 8 H -0.027464 -0.003452 0.002093 0.002094 0.420111 -0.020601 7 8 1 N -0.027459 -0.027464 2 H 0.002094 -0.003452 3 H -0.003453 0.002093 4 H 0.002092 0.002094 5 B 0.420115 0.420111 6 H -0.020601 -0.020601 7 H 0.761964 -0.020594 8 H -0.020594 0.761972 Mulliken atomic charges: 1 1 N -0.606176 2 H 0.304647 3 H 0.304644 4 H 0.304642 5 B 0.034698 6 H -0.114140 7 H -0.114158 8 H -0.114158 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.307758 5 B -0.307758 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 119.6875 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.6137 Y= -0.0001 Z= 0.0001 Tot= 5.6137 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.0812 YY= -15.5601 ZZ= -15.5604 XY= -0.0001 XZ= -0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3473 YY= 0.1737 ZZ= 0.1735 XY= -0.0001 XZ= -0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.7719 YYY= 0.2864 ZZZ= 0.5384 XYY= 8.2397 XXY= -0.0001 XXZ= 0.0001 XZZ= 8.2396 YZZ= -0.2865 YYZ= -0.5378 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -109.3390 YYYY= -34.1314 ZZZZ= -34.1303 XXXY= -0.0002 XXXZ= -0.0007 YYYX= 0.8061 YYYZ= 0.0000 ZZZX= 1.5095 ZZZY= -0.0002 XXYY= -23.9198 XXZZ= -23.9200 YYZZ= -11.3770 XXYZ= 0.0000 YYXZ= -1.5099 ZZXY= -0.8061 N-N= 4.016282758870D+01 E-N=-2.724279162161D+02 KE= 8.236490995745D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.410957 21.956768 2 O -6.675596 10.799627 3 O -0.945511 1.852729 4 O -0.546582 1.347435 5 O -0.546569 1.347441 6 O -0.499495 1.192199 7 O -0.347053 1.231074 8 O -0.266239 0.727584 9 O -0.266234 0.727598 10 V 0.028209 1.062074 11 V 0.101091 1.005324 12 V 0.101096 1.005331 13 V 0.181279 1.150015 14 V 0.228104 0.726417 15 V 0.228128 0.726458 16 V 0.246935 1.154371 17 V 0.451664 1.396515 18 V 0.451680 1.396475 19 V 0.478210 1.616733 20 V 0.676094 2.048291 21 V 0.679421 1.694805 22 V 0.679441 1.694825 23 V 0.780851 2.085741 24 V 0.812870 2.868683 25 V 0.812875 2.868694 26 V 0.870427 2.432852 27 V 0.931752 2.048150 28 V 0.931768 2.048167 29 V 0.996777 2.310178 30 V 1.172965 2.100244 31 V 1.172971 2.100240 32 V 1.450763 2.648398 33 V 1.544463 2.495941 34 V 1.544479 2.495959 35 V 1.653542 2.796363 36 V 1.760577 2.742413 37 V 1.760641 2.742498 38 V 2.007060 2.908507 39 V 2.087331 2.772908 40 V 2.197400 3.462462 41 V 2.197416 3.462483 42 V 2.236690 3.056678 43 V 2.236700 3.056679 44 V 2.282488 3.586629 45 V 2.451864 3.173076 46 V 2.503739 3.389902 47 V 2.503770 3.389945 48 V 2.655663 3.426365 49 V 2.655713 3.426418 50 V 2.727318 3.705295 51 V 2.917565 3.961860 52 V 2.917591 3.961900 53 V 3.035995 4.519324 54 V 3.178375 5.511700 55 V 3.252293 4.495915 56 V 3.252345 4.496048 57 V 3.367360 5.333219 58 V 3.367382 5.333187 59 V 3.630552 7.703703 60 V 4.118001 9.286655 Total kinetic energy from orbitals= 8.236490995745D+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: Molecule Name Storage needed: 11124 in NPA, 14659 in NBO ( 33554210 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99974 -14.26002 2 N 1 S Val( 2S) 1.44198 -0.67038 3 N 1 S Ryd( 3S) 0.00110 1.41065 4 N 1 S Ryd( 4S) 0.00000 3.84166 5 N 1 px Val( 2p) 1.62869 -0.29852 6 N 1 px Ryd( 3p) 0.00349 0.79681 7 N 1 py Val( 2p) 1.44512 -0.27758 8 N 1 py Ryd( 3p) 0.00056 0.78881 9 N 1 pz Val( 2p) 1.44512 -0.27758 10 N 1 pz Ryd( 3p) 0.00056 0.78879 11 N 1 dxy Ryd( 3d) 0.00118 2.15930 12 N 1 dxz Ryd( 3d) 0.00118 2.15924 13 N 1 dyz Ryd( 3d) 0.00026 2.38640 14 N 1 dx2y2 Ryd( 3d) 0.00010 2.30532 15 N 1 dz2 Ryd( 3d) 0.00021 2.35938 16 H 2 S Val( 1S) 0.55941 0.10356 17 H 2 S Ryd( 2S) 0.00060 0.54129 18 H 2 px Ryd( 2p) 0.00032 2.36750 19 H 2 py Ryd( 2p) 0.00052 2.84187 20 H 2 pz Ryd( 2p) 0.00027 2.37976 21 H 3 S Val( 1S) 0.55941 0.10355 22 H 3 S Ryd( 2S) 0.00060 0.54130 23 H 3 px Ryd( 2p) 0.00032 2.36747 24 H 3 py Ryd( 2p) 0.00024 2.31964 25 H 3 pz Ryd( 2p) 0.00055 2.90201 26 H 4 S Val( 1S) 0.55942 0.10356 27 H 4 S Ryd( 2S) 0.00060 0.54129 28 H 4 px Ryd( 2p) 0.00032 2.36749 29 H 4 py Ryd( 2p) 0.00043 2.67097 30 H 4 pz Ryd( 2p) 0.00036 2.55067 31 B 5 S Cor( 1S) 1.99946 -6.59102 32 B 5 S Val( 2S) 0.85473 0.03919 33 B 5 S Ryd( 3S) 0.00018 0.82130 34 B 5 S Ryd( 4S) 0.00001 3.54272 35 B 5 px Val( 2p) 0.39351 0.09309 36 B 5 px Ryd( 3p) 0.00122 0.48543 37 B 5 py Val( 2p) 0.95762 0.11662 38 B 5 py Ryd( 3p) 0.00111 0.44796 39 B 5 pz Val( 2p) 0.95762 0.11661 40 B 5 pz Ryd( 3p) 0.00111 0.44794 41 B 5 dxy Ryd( 3d) 0.00007 1.70180 42 B 5 dxz Ryd( 3d) 0.00007 1.70178 43 B 5 dyz Ryd( 3d) 0.00089 1.98552 44 B 5 dx2y2 Ryd( 3d) 0.00123 1.94455 45 B 5 dz2 Ryd( 3d) 0.00100 1.97192 46 H 6 S Val( 1S) 1.05867 0.04408 47 H 6 S Ryd( 2S) 0.00011 0.80021 48 H 6 px Ryd( 2p) 0.00008 2.33751 49 H 6 py Ryd( 2p) 0.00018 2.67587 50 H 6 pz Ryd( 2p) 0.00012 2.56424 51 H 7 S Val( 1S) 1.05867 0.04409 52 H 7 S Ryd( 2S) 0.00011 0.80019 53 H 7 px Ryd( 2p) 0.00008 2.33750 54 H 7 py Ryd( 2p) 0.00002 2.34907 55 H 7 pz Ryd( 2p) 0.00028 2.89114 56 H 8 S Val( 1S) 1.05867 0.04408 57 H 8 S Ryd( 2S) 0.00011 0.80021 58 H 8 px Ryd( 2p) 0.00008 2.33748 59 H 8 py Ryd( 2p) 0.00025 2.83532 60 H 8 pz Ryd( 2p) 0.00005 2.40483 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.96928 1.99974 5.96090 0.00864 7.96928 H 2 0.43888 0.00000 0.55941 0.00171 0.56112 H 3 0.43888 0.00000 0.55941 0.00171 0.56112 H 4 0.43887 0.00000 0.55942 0.00171 0.56113 B 5 -0.16984 1.99946 3.16348 0.00691 5.16984 H 6 -0.05916 0.00000 1.05867 0.00050 1.05916 H 7 -0.05917 0.00000 1.05867 0.00050 1.05917 H 8 -0.05917 0.00000 1.05867 0.00050 1.05917 ======================================================================= * Total * 0.00000 3.99920 13.97863 0.02217 18.00000 Natural Population -------------------------------------------------------- Core 3.99920 ( 99.9800% of 4) Valence 13.97863 ( 99.8474% of 14) Natural Minimal Basis 17.97783 ( 99.8768% of 18) Natural Rydberg Basis 0.02217 ( 0.1232% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.44)2p( 4.52) H 2 1S( 0.56) H 3 1S( 0.56) H 4 1S( 0.56) B 5 [core]2S( 0.85)2p( 2.31) H 6 1S( 1.06) H 7 1S( 1.06) H 8 1S( 1.06) 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 17.96713 0.03287 2 7 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99920 ( 99.980% of 4) Valence Lewis 13.96794 ( 99.771% of 14) ================== ============================ Total Lewis 17.96713 ( 99.817% of 18) ----------------------------------------------------- Valence non-Lewis 0.02483 ( 0.138% of 18) Rydberg non-Lewis 0.00804 ( 0.045% of 18) ================== ============================ Total non-Lewis 0.03287 ( 0.183% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99722) BD ( 1) N 1 - H 2 ( 72.14%) 0.8494* N 1 s( 21.81%)p 3.58( 78.14%)d 0.00( 0.05%) 0.0000 0.4669 -0.0083 -0.0001 0.3395 0.0044 0.7637 0.0140 -0.2876 -0.0053 0.0191 -0.0072 -0.0072 -0.0058 -0.0061 ( 27.86%) 0.5278* H 2 s( 99.90%)p 0.00( 0.10%) 0.9995 0.0003 -0.0047 -0.0291 0.0110 2. (1.99722) BD ( 1) N 1 - H 3 ( 72.14%) 0.8494* N 1 s( 21.81%)p 3.58( 78.14%)d 0.00( 0.05%) 0.0000 0.4669 -0.0083 -0.0001 0.3394 0.0044 -0.1327 -0.0024 0.8052 0.0147 -0.0033 0.0201 -0.0035 0.0034 0.0099 ( 27.86%) 0.5278* H 3 s( 99.90%)p 0.00( 0.10%) 0.9995 0.0003 -0.0047 0.0051 -0.0307 3. (1.99722) BD ( 1) N 1 - H 4 ( 72.14%) 0.8494* N 1 s( 21.81%)p 3.58( 78.14%)d 0.00( 0.05%) 0.0000 -0.4669 0.0083 0.0001 -0.3395 -0.0044 0.6309 0.0115 0.5175 0.0095 0.0158 0.0129 -0.0107 0.0028 0.0009 ( 27.86%) 0.5278* H 4 s( 99.90%)p 0.00( 0.10%) -0.9995 -0.0003 0.0047 -0.0241 -0.0197 4. (1.99414) BD ( 1) N 1 - B 5 ( 82.27%) 0.9071* N 1 s( 34.52%)p 1.90( 65.48%)d 0.00( 0.00%) -0.0001 -0.5873 -0.0166 -0.0002 0.8080 -0.0440 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0027 -0.0016 ( 17.73%) 0.4210* B 5 s( 15.20%)p 5.56( 84.55%)d 0.02( 0.24%) 0.0000 -0.3894 0.0202 -0.0004 -0.9193 -0.0216 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0427 0.0247 5. (1.99404) BD ( 1) B 5 - H 6 ( 46.93%) 0.6850* B 5 s( 28.27%)p 2.53( 71.64%)d 0.00( 0.09%) 0.0000 0.5317 0.0027 0.0000 -0.2240 -0.0159 -0.6308 0.0048 -0.5178 0.0039 0.0031 0.0026 0.0244 -0.0159 0.0036 ( 53.07%) 0.7285* H 6 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0001 0.0081 0.0125 0.0102 6. (1.99404) BD ( 1) B 5 - H 7 ( 46.93%) 0.6850* B 5 s( 28.27%)p 2.53( 71.64%)d 0.00( 0.09%) 0.0000 0.5317 0.0027 0.0000 -0.2239 -0.0159 -0.1330 0.0010 0.8052 -0.0061 0.0007 -0.0040 -0.0080 -0.0017 0.0282 ( 53.07%) 0.7285* H 7 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0001 0.0081 0.0026 -0.0159 7. (1.99404) BD ( 1) B 5 - H 8 ( 46.93%) 0.6850* B 5 s( 28.27%)p 2.53( 71.64%)d 0.00( 0.09%) 0.0000 0.5317 0.0027 0.0000 -0.2239 -0.0159 0.7638 -0.0058 -0.2874 0.0022 -0.0038 0.0014 -0.0164 -0.0228 -0.0084 ( 53.07%) 0.7285* H 8 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0001 0.0081 -0.0151 0.0057 8. (1.99974) CR ( 1) N 1 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 9. (1.99946) CR ( 1) B 5 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. (0.00053) RY*( 1) N 1 s( 57.71%)p 0.69( 39.74%)d 0.04( 2.55%) 0.0000 -0.0195 0.7591 -0.0212 0.0362 0.6294 0.0000 -0.0001 0.0000 -0.0002 0.0002 0.0002 0.0000 -0.1384 0.0799 11. (0.00037) RY*( 2) N 1 s( 0.00%)p 1.00( 16.99%)d 4.88( 83.01%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0143 0.4120 0.0000 0.0002 -0.9087 -0.0004 -0.0579 -0.0155 -0.0268 12. (0.00037) RY*( 3) N 1 s( 0.00%)p 1.00( 16.98%)d 4.89( 83.02%) 0.0000 0.0000 0.0002 0.0000 0.0000 0.0002 0.0000 0.0001 0.0143 0.4118 0.0005 -0.9088 -0.0310 0.0289 0.0502 13. (0.00002) RY*( 4) N 1 s( 40.92%)p 1.44( 59.07%)d 0.00( 0.01%) 14. (0.00000) RY*( 5) N 1 s( 0.00%)p 1.00( 83.01%)d 0.20( 16.99%) 15. (0.00000) RY*( 6) N 1 s( 99.76%)p 0.00( 0.24%)d 0.00( 0.00%) 16. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 82.99%)d 0.20( 17.01%) 17. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 18. (0.00000) RY*( 9) N 1 s( 1.26%)p 0.55( 0.70%)d77.77( 98.04%) 19. (0.00000) RY*(10) N 1 s( 0.41%)p 0.71( 0.29%)d99.99( 99.30%) 20. (0.00074) RY*( 1) H 2 s( 75.68%)p 0.32( 24.32%) 0.0006 0.8699 0.4911 -0.0427 0.0161 21. (0.00023) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.3525 0.9358 22. (0.00017) RY*( 3) H 2 s( 23.95%)p 3.18( 76.05%) 0.0023 0.4894 -0.8480 0.1905 -0.0718 23. (0.00001) RY*( 4) H 2 s( 0.47%)p99.99( 99.53%) 24. (0.00074) RY*( 1) H 3 s( 75.68%)p 0.32( 24.32%) 0.0006 0.8699 0.4911 0.0076 -0.0450 25. (0.00023) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0004 -0.0009 0.9866 0.1629 26. (0.00017) RY*( 3) H 3 s( 23.95%)p 3.18( 76.05%) 0.0023 0.4894 -0.8480 -0.0341 0.2007 27. (0.00001) RY*( 4) H 3 s( 0.47%)p99.99( 99.53%) 28. (0.00074) RY*( 1) H 4 s( 75.68%)p 0.32( 24.32%) 0.0006 0.8700 0.4910 0.0353 0.0290 29. (0.00023) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 -0.6342 0.7732 30. (0.00017) RY*( 3) H 4 s( 23.94%)p 3.18( 76.06%) 0.0023 0.4893 -0.8480 -0.1574 -0.1292 31. (0.00001) RY*( 4) H 4 s( 0.47%)p99.99( 99.53%) 32. (0.00112) RY*( 1) B 5 s( 0.00%)p 1.00( 95.38%)d 0.05( 4.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0095 0.9766 0.0000 0.0001 0.2124 0.0000 0.0298 0.0080 0.0138 33. (0.00112) RY*( 2) B 5 s( 0.00%)p 1.00( 95.37%)d 0.05( 4.63%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0095 0.9766 0.0000 0.2124 0.0160 -0.0149 -0.0258 34. (0.00056) RY*( 3) B 5 s( 1.30%)p72.66( 94.13%)d 3.53( 4.57%) 0.0000 0.0177 0.0015 0.1124 -0.0417 0.9693 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.1852 -0.1069 35. (0.00003) RY*( 4) B 5 s( 99.37%)p 0.00( 0.04%)d 0.01( 0.59%) 36. (0.00000) RY*( 5) B 5 s( 98.65%)p 0.01( 1.34%)d 0.00( 0.00%) 37. (0.00000) RY*( 6) B 5 s( 0.00%)p 1.00( 4.52%)d21.14( 95.48%) 38. (0.00000) RY*( 7) B 5 s( 0.00%)p 1.00( 4.52%)d21.13( 95.48%) 39. (0.00000) RY*( 8) B 5 s( 0.00%)p 1.00( 0.20%)d99.99( 99.80%) 40. (0.00000) RY*( 9) B 5 s( 0.51%)p 7.27( 3.70%)d99.99( 95.79%) 41. (0.00000) RY*(10) B 5 s( 0.16%)p 8.13( 1.31%)d99.99( 98.53%) 42. (0.00011) RY*( 1) H 6 s( 98.77%)p 0.01( 1.23%) -0.0013 0.9939 0.1080 0.0188 0.0156 43. (0.00002) RY*( 2) H 6 s( 1.17%)p84.26( 98.83%) 44. (0.00001) RY*( 3) H 6 s( 0.05%)p99.99( 99.95%) 45. (0.00001) RY*( 4) H 6 s( 0.03%)p99.99( 99.97%) 46. (0.00011) RY*( 1) H 7 s( 98.77%)p 0.01( 1.23%) -0.0013 0.9939 0.1080 0.0040 -0.0241 47. (0.00002) RY*( 2) H 7 s( 0.70%)p99.99( 99.30%) 48. (0.00002) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 49. (0.00000) RY*( 4) H 7 s( 0.56%)p99.99( 99.44%) 50. (0.00011) RY*( 1) H 8 s( 98.77%)p 0.01( 1.23%) -0.0013 0.9938 0.1081 -0.0228 0.0086 51. (0.00002) RY*( 2) H 8 s( 1.17%)p84.12( 98.83%) 52. (0.00001) RY*( 3) H 8 s( 0.07%)p99.99( 99.93%) 53. (0.00001) RY*( 4) H 8 s( 0.01%)p99.99( 99.99%) 54. (0.00494) BD*( 1) N 1 - H 2 ( 27.86%) 0.5278* N 1 s( 21.81%)p 3.58( 78.14%)d 0.00( 0.05%) 0.0000 -0.4669 0.0083 0.0001 -0.3395 -0.0044 -0.7637 -0.0140 0.2876 0.0053 -0.0191 0.0072 0.0072 0.0058 0.0061 ( 72.14%) -0.8494* H 2 s( 99.90%)p 0.00( 0.10%) -0.9995 -0.0003 0.0047 0.0291 -0.0110 55. (0.00494) BD*( 1) N 1 - H 3 ( 27.86%) 0.5278* N 1 s( 21.81%)p 3.58( 78.14%)d 0.00( 0.05%) 0.0000 -0.4669 0.0083 0.0001 -0.3394 -0.0044 0.1327 0.0024 -0.8052 -0.0147 0.0033 -0.0201 0.0035 -0.0034 -0.0099 ( 72.14%) -0.8494* H 3 s( 99.90%)p 0.00( 0.10%) -0.9995 -0.0003 0.0047 -0.0051 0.0307 56. (0.00494) BD*( 1) N 1 - H 4 ( 27.86%) 0.5278* N 1 s( 21.81%)p 3.58( 78.14%)d 0.00( 0.05%) 0.0000 0.4669 -0.0083 -0.0001 0.3395 0.0044 -0.6309 -0.0115 -0.5175 -0.0095 -0.0158 -0.0129 0.0107 -0.0028 -0.0009 ( 72.14%) -0.8494* H 4 s( 99.90%)p 0.00( 0.10%) 0.9995 0.0003 -0.0047 0.0241 0.0197 57. (0.00564) BD*( 1) N 1 - B 5 ( 17.73%) 0.4210* N 1 s( 34.52%)p 1.90( 65.48%)d 0.00( 0.00%) 0.0001 0.5873 0.0166 0.0002 -0.8080 0.0440 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0027 0.0016 ( 82.27%) -0.9071* B 5 s( 15.20%)p 5.56( 84.55%)d 0.02( 0.24%) 0.0000 0.3894 -0.0202 0.0004 0.9193 0.0216 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0427 -0.0247 58. (0.00146) BD*( 1) B 5 - H 6 ( 53.07%) 0.7285* B 5 s( 28.27%)p 2.53( 71.64%)d 0.00( 0.09%) 0.0000 0.5317 0.0027 0.0000 -0.2240 -0.0159 -0.6308 0.0048 -0.5178 0.0039 0.0031 0.0026 0.0244 -0.0159 0.0036 ( 46.93%) -0.6850* H 6 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0001 0.0081 0.0125 0.0102 59. (0.00146) BD*( 1) B 5 - H 7 ( 53.07%) 0.7285* B 5 s( 28.27%)p 2.53( 71.64%)d 0.00( 0.09%) 0.0000 0.5317 0.0027 0.0000 -0.2239 -0.0159 -0.1330 0.0010 0.8052 -0.0061 0.0007 -0.0040 -0.0080 -0.0017 0.0282 ( 46.93%) -0.6850* H 7 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0001 0.0081 0.0026 -0.0159 60. (0.00146) BD*( 1) B 5 - H 8 ( 53.07%) 0.7285* B 5 s( 28.27%)p 2.53( 71.64%)d 0.00( 0.09%) 0.0000 0.5317 0.0027 0.0000 -0.2239 -0.0159 0.7638 -0.0058 -0.2874 0.0022 -0.0038 0.0014 -0.0164 -0.0228 -0.0084 ( 46.93%) -0.6850* H 8 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0001 0.0081 -0.0151 0.0057 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) N 1 - H 2 109.2 67.6 109.0 66.1 1.4 -- -- -- 2. BD ( 1) N 1 - H 3 23.0 337.1 24.3 338.5 1.4 -- -- -- 3. BD ( 1) N 1 - H 4 126.3 296.5 125.9 298.2 1.4 -- -- -- 5. BD ( 1) B 5 - H 6 127.8 251.2 127.5 249.0 1.7 -- -- -- 6. BD ( 1) B 5 - H 7 17.4 211.7 18.9 208.8 1.7 -- -- -- 7. BD ( 1) B 5 - H 8 109.9 105.7 109.7 107.6 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) N 1 - H 2 / 57. BD*( 1) N 1 - B 5 0.70 0.92 0.023 1. BD ( 1) N 1 - H 2 / 60. BD*( 1) B 5 - H 8 0.51 1.16 0.022 2. BD ( 1) N 1 - H 3 / 33. RY*( 2) B 5 0.53 1.17 0.022 2. BD ( 1) N 1 - H 3 / 57. BD*( 1) N 1 - B 5 0.70 0.92 0.023 2. BD ( 1) N 1 - H 3 / 59. BD*( 1) B 5 - H 7 0.51 1.16 0.022 3. BD ( 1) N 1 - H 4 / 57. BD*( 1) N 1 - B 5 0.70 0.92 0.023 3. BD ( 1) N 1 - H 4 / 58. BD*( 1) B 5 - H 6 0.51 1.16 0.022 4. BD ( 1) N 1 - B 5 / 20. RY*( 1) H 2 0.79 1.59 0.032 4. BD ( 1) N 1 - B 5 / 24. RY*( 1) H 3 0.79 1.59 0.032 4. BD ( 1) N 1 - B 5 / 28. RY*( 1) H 4 0.79 1.59 0.032 4. BD ( 1) N 1 - B 5 / 54. BD*( 1) N 1 - H 2 1.36 1.01 0.033 4. BD ( 1) N 1 - B 5 / 55. BD*( 1) N 1 - H 3 1.36 1.01 0.033 4. BD ( 1) N 1 - B 5 / 56. BD*( 1) N 1 - H 4 1.36 1.01 0.033 5. BD ( 1) B 5 - H 6 / 54. BD*( 1) N 1 - H 2 0.71 0.76 0.021 5. BD ( 1) B 5 - H 6 / 55. BD*( 1) N 1 - H 3 0.72 0.76 0.021 5. BD ( 1) B 5 - H 6 / 57. BD*( 1) N 1 - B 5 0.69 0.59 0.018 6. BD ( 1) B 5 - H 7 / 54. BD*( 1) N 1 - H 2 0.72 0.76 0.021 6. BD ( 1) B 5 - H 7 / 56. BD*( 1) N 1 - H 4 0.71 0.76 0.021 6. BD ( 1) B 5 - H 7 / 57. BD*( 1) N 1 - B 5 0.69 0.59 0.018 7. BD ( 1) B 5 - H 8 / 55. BD*( 1) N 1 - H 3 0.71 0.76 0.021 7. BD ( 1) B 5 - H 8 / 56. BD*( 1) N 1 - H 4 0.72 0.76 0.021 7. BD ( 1) B 5 - H 8 / 57. BD*( 1) N 1 - B 5 0.69 0.59 0.018 8. CR ( 1) N 1 / 34. RY*( 3) B 5 0.77 14.86 0.095 9. CR ( 1) B 5 / 57. BD*( 1) N 1 - B 5 1.26 6.84 0.083 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6BN) 1. BD ( 1) N 1 - H 2 1.99722 -0.67552 57(g),60(v) 2. BD ( 1) N 1 - H 3 1.99722 -0.67551 57(g),33(v),59(v) 3. BD ( 1) N 1 - H 4 1.99722 -0.67551 57(g),58(v) 4. BD ( 1) N 1 - B 5 1.99414 -0.58439 55(g),56(g),54(g),20(v) 24(v),28(v) 5. BD ( 1) B 5 - H 6 1.99404 -0.34048 55(v),54(v),57(g) 6. BD ( 1) B 5 - H 7 1.99404 -0.34049 54(v),56(v),57(g) 7. BD ( 1) B 5 - H 8 1.99404 -0.34048 56(v),55(v),57(g) 8. CR ( 1) N 1 1.99974 -14.25988 34(v) 9. CR ( 1) B 5 1.99946 -6.59107 57(g) 10. RY*( 1) N 1 0.00053 1.26463 11. RY*( 2) N 1 0.00037 1.89042 12. RY*( 3) N 1 0.00037 1.89055 13. RY*( 4) N 1 0.00002 0.97089 14. RY*( 5) N 1 0.00000 1.01809 15. RY*( 6) N 1 0.00000 3.82405 16. RY*( 7) N 1 0.00000 1.01831 17. RY*( 8) N 1 0.00000 2.41968 18. RY*( 9) N 1 0.00000 2.31040 19. RY*( 10) N 1 0.00000 2.38412 20. RY*( 1) H 2 0.00074 1.00540 21. RY*( 2) H 2 0.00023 2.30336 22. RY*( 3) H 2 0.00017 1.85958 23. RY*( 4) H 2 0.00001 2.95300 24. RY*( 1) H 3 0.00074 1.00538 25. RY*( 2) H 3 0.00023 2.30337 26. RY*( 3) H 3 0.00017 1.85959 27. RY*( 4) H 3 0.00001 2.95300 28. RY*( 1) H 4 0.00074 1.00529 29. RY*( 2) H 4 0.00023 2.30337 30. RY*( 3) H 4 0.00017 1.85968 31. RY*( 4) H 4 0.00001 2.95301 32. RY*( 1) B 5 0.00112 0.49518 33. RY*( 2) B 5 0.00112 0.49518 34. RY*( 3) B 5 0.00056 0.59943 35. RY*( 4) B 5 0.00003 0.80591 36. RY*( 5) B 5 0.00000 3.52371 37. RY*( 6) B 5 0.00000 1.65934 38. RY*( 7) B 5 0.00000 1.65931 39. RY*( 8) B 5 0.00000 1.97441 40. RY*( 9) B 5 0.00000 1.86822 41. RY*( 10) B 5 0.00000 1.94084 42. RY*( 1) H 6 0.00011 0.82828 43. RY*( 2) H 6 0.00002 2.31493 44. RY*( 3) H 6 0.00001 2.67137 45. RY*( 4) H 6 0.00001 2.56110 46. RY*( 1) H 7 0.00011 0.82827 47. RY*( 2) H 7 0.00002 2.31802 48. RY*( 3) H 7 0.00002 2.33377 49. RY*( 4) H 7 0.00000 2.89570 50. RY*( 1) H 8 0.00011 0.82829 51. RY*( 2) H 8 0.00002 2.31488 52. RY*( 3) H 8 0.00001 2.82866 53. RY*( 4) H 8 0.00001 2.40386 54. BD*( 1) N 1 - H 2 0.00494 0.42306 55. BD*( 1) N 1 - H 3 0.00494 0.42304 56. BD*( 1) N 1 - H 4 0.00494 0.42305 57. BD*( 1) N 1 - B 5 0.00564 0.24908 58. BD*( 1) B 5 - H 6 0.00146 0.48890 59. BD*( 1) B 5 - H 7 0.00146 0.48894 60. BD*( 1) B 5 - H 8 0.00146 0.48891 ------------------------------- Total Lewis 17.96713 ( 99.8174%) Valence non-Lewis 0.02483 ( 0.1380%) Rydberg non-Lewis 0.00804 ( 0.0446%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 1|1|UNPC-CH-LAPTOP-20|SP|RB3LYP|6-31G(d,p)|B1H6N1|GGZ07|10-Feb-2010|0| |# b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity||Molecule Name||0 ,1|N,0,0.744747,0.000004,-0.000005|H,0,1.110815,0.888136,-0.334524|H,0 ,1.110773,-0.154404,0.936414|H,0,1.110826,-0.733783,-0.60186|B,0,-0.95 2599,0.,-0.000007|H,0,-1.260932,-0.903193,-0.741303|H,0,-1.260858,-0.1 90405,1.152806|H,0,-1.260856,1.093622,-0.411463||Version=IA32W-G09RevA .02|State=1-A|HF=-83.221457|RMSD=6.091e-009|Dipole=2.2085821,-0.000026 3,0.000058|Quadrupole=-0.2581818,0.1291752,0.1290066,-0.0000509,-0.000 0981,-0.000041|PG=C01 [X(B1H6N1)]||@ GOD GAVE US TWO ENDS... ONE TO SIT ON... AND THE OTHER TO THINK WITH... YOUR SUCCESS DEPENDS UPON WHICH END YOU USE THE MOST... IT'S A CASE OF HEADS YOU WIN TAILS YOU LOSE. SOURCE UNKNOWN(IT'S JUST AS WELL.) Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 10 17:59:42 2010.