Entering Link 1 = C:\G09W\l1.exe PID= 4120. 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 18-Oct-2012 ****************************************** %chk=\\ic.ac.uk\homes\nht10\Desktop\3rdyearlab\nh3 MO.chk ---------------------------------------------------------- # b3lyp/6-31g(d,p) nosymm pop=(nbo,full) geom=connectivity ---------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,15=1,17=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; ------ NH3 MO ------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: N H 1 B1 H 1 B2 2 A1 H 1 B3 2 A2 3 D1 0 Variables: B1 1.01797 B2 1.01797 B3 1.01799 A1 105.74054 A2 105.74864 D1 111.86825 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.017972 3 1 0 0.979798 0.000000 -0.276157 4 1 0 -0.364940 -0.909271 -0.276299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017972 0.000000 3 H 1.017972 1.623199 0.000000 4 H 1.017987 1.623297 1.623297 0.000000 Symmetry turned off by external request. Stoichiometry H3N Framework group CS[SG(HN),X(H2)] Deg. of freedom 4 Full point group CS NOp 2 Rotational constants (GHZ): 293.7488212 293.7121406 190.3064647 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8944646484 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-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. Symmetry not used in FoFCou. 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=1020743. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5577680978 A.U. after 10 cycles Convg = 0.5163D-09 -V/T = 2.0091 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.30568 -0.84466 -0.45031 -0.45029 -0.25317 Alpha virt. eigenvalues -- 0.07985 0.16923 0.16923 0.67850 0.67853 Alpha virt. eigenvalues -- 0.71437 0.87555 0.87555 0.88552 1.13371 Alpha virt. eigenvalues -- 1.41877 1.41881 1.83052 2.09376 2.24216 Alpha virt. eigenvalues -- 2.24223 2.34639 2.34643 2.79253 2.95067 Alpha virt. eigenvalues -- 2.95072 3.19853 3.42893 3.42897 3.90462 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.30568 -0.84466 -0.45031 -0.45029 -0.25317 1 1 N 1S 0.99274 -0.20027 0.00001 0.00000 -0.07653 2 2S 0.03460 0.41531 -0.00001 0.00000 0.16190 3 2PX 0.00075 0.05571 0.29159 -0.28854 -0.28522 4 2PY -0.00111 -0.08238 0.30966 0.00049 0.42187 5 2PZ 0.00057 0.04218 0.21981 0.38207 -0.21595 6 3S 0.00385 0.41233 -0.00003 0.00000 0.35250 7 3PX -0.00014 0.02487 0.14033 -0.13887 -0.23339 8 3PY 0.00021 -0.03678 0.14903 0.00024 0.34521 9 3PZ -0.00011 0.01883 0.10579 0.18389 -0.17670 10 4XX -0.00799 -0.00861 0.01617 -0.02470 -0.00798 11 4YY -0.00803 -0.00951 -0.03041 -0.00005 -0.02072 12 4ZZ -0.00797 -0.00828 0.01424 0.02475 -0.00340 13 4XY 0.00007 0.00130 -0.00925 0.00840 0.01833 14 4XZ -0.00003 -0.00066 0.00379 0.00805 -0.00938 15 4YZ 0.00005 0.00098 -0.00697 -0.01113 0.01388 16 2 H 1S 0.00011 0.14703 0.14082 0.24480 -0.06579 17 2S -0.00042 0.02021 0.10460 0.18184 -0.06993 18 3PX -0.00002 0.00132 0.00842 -0.00714 -0.00898 19 3PY 0.00003 -0.00195 0.00783 -0.00110 0.01329 20 3PZ 0.00025 -0.01892 -0.00459 -0.00798 -0.00222 21 3 H 1S 0.00011 0.14704 0.14160 -0.24435 -0.06579 22 2S -0.00042 0.02021 0.10517 -0.18151 -0.06993 23 3PX 0.00023 -0.01785 -0.00216 0.00961 -0.00458 24 3PY 0.00003 -0.00195 0.00783 0.00113 0.01329 25 3PZ -0.00008 0.00640 0.00933 0.00474 -0.00805 26 4 H 1S 0.00011 0.14703 -0.28242 -0.00045 -0.06580 27 2S -0.00042 0.02021 -0.20977 -0.00033 -0.06994 28 3PX -0.00011 0.00846 -0.00075 -0.00791 -0.01063 29 3PY -0.00021 0.01584 -0.00982 -0.00002 0.00920 30 3PZ -0.00008 0.00641 -0.00059 0.01045 -0.00805 6 7 8 9 10 V V V V V Eigenvalues -- 0.07985 0.16923 0.16923 0.67850 0.67853 1 1 N 1S -0.12779 0.00000 0.00000 0.00000 0.00001 2 2S 0.16740 0.00000 0.00000 0.00000 0.00000 3 2PX 0.10109 0.28255 0.21723 0.20832 -0.21136 4 2PY -0.14954 0.26690 -0.03389 -0.00080 -0.22400 5 2PZ 0.07654 0.14820 -0.35312 -0.27671 -0.15848 6 3S 1.81055 0.00008 -0.00001 0.00000 0.00002 7 3PX 0.24429 0.68084 0.52341 -0.65418 0.66379 8 3PY -0.36131 0.64311 -0.08166 0.00251 0.70354 9 3PZ 0.18495 0.35711 -0.85086 0.86894 0.49771 10 4XX -0.03812 0.00825 0.00221 0.13299 -0.04670 11 4YY -0.03523 -0.00970 0.00123 0.00044 0.12311 12 4ZZ -0.03916 0.00145 -0.00345 -0.13342 -0.07638 13 4XY -0.00416 -0.00026 -0.00952 0.01370 0.06479 14 4XZ 0.00213 0.01212 -0.00260 -0.04311 0.06289 15 4YZ -0.00315 0.00229 0.01233 -0.01762 0.04915 16 2 H 1S -0.05315 -0.03989 0.09510 -0.66935 -0.38323 17 2S -0.91768 -0.63147 1.50480 0.13070 0.07471 18 3PX 0.00042 0.00509 0.00512 -0.03099 0.03391 19 3PY -0.00062 0.00573 -0.00200 -0.00216 0.03370 20 3PZ -0.00854 -0.00086 0.00205 0.00124 0.00072 21 3 H 1S -0.05315 -0.06239 -0.08212 0.66660 -0.38798 22 2S -0.91767 -0.98751 -1.29924 -0.13017 0.07564 23 3PX -0.00810 -0.00031 -0.00340 0.00729 0.00984 24 3PY -0.00062 0.00605 0.00050 0.00240 0.03369 25 3PZ 0.00272 0.00388 -0.00551 0.03040 0.03223 26 4 H 1S -0.05316 0.10230 -0.01299 0.00274 0.77139 27 2S -0.91773 1.61886 -0.20555 -0.00053 -0.15053 28 3PX 0.00359 0.00329 0.00449 -0.03262 0.01341 29 3PY 0.00729 -0.00416 0.00053 -0.00002 -0.00680 30 3PZ 0.00272 0.00121 -0.00663 0.04318 0.00991 11 12 13 14 15 V V V V V Eigenvalues -- 0.71437 0.87555 0.87555 0.88552 1.13371 1 1 N 1S 0.01152 -0.00005 0.00000 0.06787 -0.07921 2 2S -0.12800 0.00045 0.00000 -0.67775 -1.49883 3 2PX 0.49858 -0.55695 -0.51763 -0.04147 -0.08234 4 2PY -0.73745 -0.57372 0.01890 0.06042 0.12177 5 2PZ 0.37748 -0.38502 0.72061 -0.03137 -0.06234 6 3S -0.16741 -0.00067 0.00000 1.06762 3.94926 7 3PX -0.58542 0.97236 0.90362 -0.02766 0.38542 8 3PY 0.86590 1.00145 -0.03299 0.04235 -0.56985 9 3PZ -0.44323 0.67220 -1.25797 -0.02099 0.29181 10 4XX -0.07140 0.07490 0.17423 -0.01376 -0.28869 11 4YY -0.05933 -0.17089 0.00563 -0.10045 -0.18277 12 4ZZ -0.07573 0.09606 -0.17986 0.01732 -0.32672 13 4XY -0.01734 -0.08290 0.00933 0.12431 -0.15226 14 4XZ 0.00887 -0.06907 -0.05523 -0.06369 0.07791 15 4YZ -0.01313 -0.06322 -0.00664 0.09412 -0.11528 16 2 H 1S 0.00344 0.21720 -0.40739 0.64648 -0.30287 17 2S 0.20535 -0.74641 1.39786 -0.58670 -0.77977 18 3PX 0.00707 -0.02309 -0.02067 -0.03005 0.04896 19 3PY -0.01044 -0.02311 -0.00002 0.04440 -0.07242 20 3PZ -0.05200 0.07827 -0.14662 0.09892 0.01668 21 3 H 1S 0.00344 0.24354 0.39218 0.64650 -0.30287 22 2S 0.20536 -0.83679 -1.34568 -0.58676 -0.77977 23 3PX -0.04814 0.07858 0.14186 0.08706 0.02933 24 3PY -0.01044 -0.02306 0.00154 0.04440 -0.07242 25 3PZ 0.02091 -0.04467 -0.01697 -0.05576 0.04260 26 4 H 1S 0.00347 -0.46208 0.01521 0.64592 -0.30280 27 2S 0.20535 1.58435 -0.05218 -0.58520 -0.77972 28 3PX 0.02762 0.04956 -0.02359 -0.07360 0.05629 29 3PY 0.04078 0.15433 -0.00508 -0.06408 -0.05422 30 3PZ 0.02091 0.03902 0.02771 -0.05572 0.04262 16 17 18 19 20 V V V V V Eigenvalues -- 1.41877 1.41881 1.83052 2.09376 2.24216 1 1 N 1S 0.00000 0.00000 -0.06529 0.00000 -0.00001 2 2S -0.00005 0.00000 -0.65056 0.00000 -0.00005 3 2PX -0.01177 -0.01166 -0.01004 -0.00004 -0.09654 4 2PY -0.01249 0.00000 0.01484 0.00000 -0.10275 5 2PZ -0.00890 0.01541 -0.00760 0.00006 -0.07322 6 3S 0.00014 0.00000 1.92969 0.00000 0.00017 7 3PX -0.09455 -0.09380 0.35179 0.00016 0.42047 8 3PY -0.10056 0.00004 -0.52027 0.00000 0.44746 9 3PZ -0.07152 0.12397 0.26635 -0.00022 0.31889 10 4XX 0.28315 0.01652 -0.04489 0.00019 0.12054 11 4YY -0.29279 0.00011 -0.40321 0.00000 -0.35604 12 4ZZ 0.00961 -0.01663 0.08386 -0.00019 0.23548 13 4XY 0.09481 -0.39972 0.51532 0.00001 -0.20609 14 4XZ 0.56031 -0.00561 -0.26374 -0.00006 -0.23432 15 4YZ 0.07209 0.52788 0.39016 -0.00002 -0.15594 16 2 H 1S 0.03713 -0.06439 -0.47182 0.00020 -0.26191 17 2S 0.01381 -0.02399 -0.28016 0.00001 -0.00269 18 3PX 0.27812 -0.02614 -0.11895 0.48674 -0.10471 19 3PY 0.01400 0.28398 0.17600 0.32927 -0.37939 20 3PZ 0.00540 -0.00937 -0.08300 0.00009 -0.14804 21 3 H 1S 0.03717 0.06437 -0.47182 -0.00020 -0.26134 22 2S 0.01383 0.02398 -0.28016 -0.00001 -0.00268 23 3PX 0.08065 0.01605 -0.11215 -0.13213 -0.17072 24 3PY 0.01379 -0.28399 0.17600 -0.32927 -0.37905 25 3PZ 0.26624 0.02243 -0.09197 -0.46846 -0.06119 26 4 H 1S -0.07436 0.00003 -0.47184 0.00000 0.52314 27 2S -0.02771 0.00001 -0.28012 0.00000 0.00527 28 3PX -0.20148 0.16608 -0.12154 -0.35481 -0.46961 29 3PY 0.13936 -0.00005 0.16968 0.00000 -0.03453 30 3PZ -0.15267 -0.21921 -0.09202 0.46864 -0.35582 21 22 23 24 25 V V V V V Eigenvalues -- 2.24223 2.34639 2.34643 2.79253 2.95067 1 1 N 1S 0.00000 0.00000 0.00000 0.00259 0.00000 2 2S 0.00000 0.00000 0.00000 -0.15527 0.00000 3 2PX 0.09594 0.10596 0.10695 0.05153 -0.02204 4 2PY 0.00006 -0.00010 0.11366 -0.07626 -0.00009 5 2PZ -0.12659 -0.14015 0.08077 0.03901 0.02893 6 3S 0.00000 0.00000 -0.00002 0.40943 0.00000 7 3PX -0.41784 0.03712 0.03748 0.26232 0.22612 8 3PY -0.00028 -0.00004 0.03981 -0.38797 0.00095 9 3PZ 0.55133 -0.04910 0.02831 0.19860 -0.29680 10 4XX -0.40754 -0.57351 -0.31887 -0.01170 -0.17573 11 4YY 0.00022 -0.00058 0.64964 0.32304 -0.00083 12 4ZZ 0.40732 0.57409 -0.33076 -0.13210 0.17656 13 4XY -0.07104 0.11409 0.23516 -0.48157 -0.55614 14 4XZ 0.13276 0.18672 0.02663 0.24663 0.06093 15 4YZ 0.09410 -0.15113 0.17783 -0.36460 0.73640 16 2 H 1S -0.45289 -0.29633 0.17072 -0.07340 0.00722 17 2S -0.00452 0.23670 -0.13637 -0.12522 0.13432 18 3PX 0.39119 -0.38184 -0.07229 -0.35752 -0.13918 19 3PY -0.26923 0.29234 -0.36602 0.52869 -0.50670 20 3PZ -0.25607 -0.22988 0.13245 0.06364 0.05029 21 3 H 1S 0.45322 0.29602 0.17125 -0.07340 -0.00725 22 2S 0.00452 -0.23646 -0.13680 -0.12522 -0.13493 23 3PX 0.14056 0.32465 0.10845 -0.03573 -0.01232 24 3PY 0.26970 -0.29168 -0.36654 0.52869 0.50495 25 3PZ -0.44591 0.30535 -0.10496 -0.36138 0.14251 26 4 H 1S -0.00033 0.00031 -0.34196 -0.07338 0.00003 27 2S 0.00000 -0.00025 0.27318 -0.12527 0.00061 28 3PX 0.20883 -0.18431 -0.27990 -0.47726 -0.47754 29 3PY 0.00002 -0.00042 0.47367 0.23000 -0.00091 30 3PZ -0.27522 0.24396 -0.21157 -0.36134 0.63288 26 27 28 29 30 V V V V V Eigenvalues -- 2.95072 3.19853 3.42893 3.42897 3.90462 1 1 N 1S 0.00000 -0.20401 0.00000 0.00000 -0.43094 2 2S -0.00009 0.72562 -0.00003 0.00000 0.89695 3 2PX -0.02210 0.21239 -0.51069 0.50774 -0.20117 4 2PY -0.02351 -0.31412 -0.54358 0.00043 0.29749 5 2PZ -0.01692 0.16081 -0.38748 -0.66979 -0.15231 6 3S -0.00006 2.02299 -0.00011 0.00000 2.56983 7 3PX 0.22594 0.20748 -0.59581 0.59231 0.09462 8 3PY 0.24134 -0.30680 -0.63418 0.00050 -0.13991 9 3PZ 0.17291 0.15709 -0.45207 -0.78135 0.07163 10 4XX 0.31183 -0.26849 -0.47800 1.08399 -1.65362 11 4YY -0.20907 -0.45389 1.10435 -0.00087 -1.52178 12 4ZZ -0.10284 -0.20196 -0.62640 -1.08312 -1.70097 13 4XY 0.22691 0.26667 0.48939 -0.03910 -0.18965 14 4XZ 0.84634 -0.13628 0.30020 -0.35290 0.09698 15 4YZ 0.16723 0.20190 0.37059 0.05085 -0.14358 16 2 H 1S -0.00418 -0.41676 0.52146 0.90148 0.42436 17 2S -0.07818 -0.45541 0.32414 0.56033 -0.38182 18 3PX -0.67901 0.00275 0.06208 -0.03230 -0.03493 19 3PY -0.21880 -0.00424 0.03855 -0.02764 0.05173 20 3PZ -0.02946 0.72527 -0.60197 -1.04070 -0.50035 21 3 H 1S -0.00413 -0.41676 0.52004 -0.90231 0.42436 22 2S -0.07712 -0.45541 0.32325 -0.56084 -0.38182 23 3PX -0.21247 0.69881 -0.56096 1.01132 -0.49106 24 3PY -0.22279 -0.00424 0.03859 0.02758 0.05173 25 3PZ -0.64670 -0.19410 0.22266 -0.25159 0.10211 26 4 H 1S 0.00835 -0.41680 -1.04134 0.00082 0.42438 27 2S 0.15544 -0.45540 -0.64732 0.00051 -0.38181 28 3PX 0.26275 -0.25638 -0.43499 -0.05053 0.13491 29 3PY -0.22985 -0.65018 -1.07127 0.00084 0.47502 30 3PZ 0.19500 -0.19411 -0.32925 0.06745 0.10214 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.06299 2 2S -0.12242 0.39978 3 2PX 0.02284 -0.04604 0.50547 4 2PY -0.03378 0.06809 -0.06953 0.56130 5 2PZ 0.01729 -0.03486 0.03559 -0.05264 0.48541 6 3S -0.21145 0.45689 -0.15515 0.22946 -0.11747 7 3PX 0.02548 -0.05493 0.29789 -0.11425 0.05847 8 3PY -0.03768 0.08124 -0.11424 0.38962 -0.08650 9 3PZ 0.01929 -0.04159 0.05847 -0.08650 0.26493 10 4XX -0.01119 -0.01029 0.02727 0.00469 -0.00905 11 4YY -0.00897 -0.01516 -0.00695 -0.03473 -0.00526 12 4ZZ -0.01198 -0.00853 -0.00498 0.00735 0.02593 13 4XY -0.00319 0.00702 -0.02055 0.00953 -0.00545 14 4XZ 0.00163 -0.00359 0.00284 -0.00545 0.01182 15 4YZ -0.00241 0.00531 -0.00545 0.00722 -0.01748 16 2 H 1S -0.04860 0.10083 -0.00523 0.00772 0.28979 17 2S 0.00179 -0.00589 -0.00180 0.00263 0.21684 18 3PX 0.00081 -0.00181 0.01430 -0.00259 0.00223 19 3PY -0.00120 0.00268 -0.00259 0.01638 -0.00330 20 3PZ 0.00841 -0.01642 0.00109 -0.00161 -0.00875 21 3 H 1S -0.04860 0.10083 0.27750 0.00772 -0.08365 22 2S 0.00179 -0.00589 0.20822 0.00263 -0.06056 23 3PX 0.00831 -0.01629 -0.00619 -0.00225 0.00686 24 3PY -0.00120 0.00268 -0.00388 0.01638 -0.00160 25 3PZ -0.00150 0.00271 0.00801 -0.00206 0.01174 26 4 H 1S -0.04860 0.10083 -0.11052 -0.25465 -0.08368 27 2S 0.00178 -0.00588 -0.07999 -0.19225 -0.06056 28 3PX -0.00198 0.00358 0.01113 -0.01083 -0.00107 29 3PY -0.00816 0.01612 -0.00920 -0.00093 -0.00697 30 3PZ -0.00150 0.00271 -0.00107 -0.00820 0.01174 6 7 8 9 10 6 3S 0.58857 7 3PX -0.14404 0.18814 8 3PY 0.21303 -0.12120 0.28546 9 3PZ -0.10905 0.06204 -0.09177 0.15317 10 4XX -0.01279 0.01470 -0.00007 -0.00316 0.00215 11 4YY -0.02251 0.00068 -0.02267 0.00052 -0.00036 12 4ZZ -0.00929 -0.00170 0.00251 0.01301 -0.00044 13 4XY 0.01399 -0.01342 0.00981 -0.00529 -0.00103 14 4XZ -0.00716 0.00317 -0.00530 0.00706 -0.00011 15 4YZ 0.01059 -0.00529 0.00742 -0.01043 0.00009 16 2 H 1S 0.07486 0.00956 -0.01415 0.14862 -0.00902 17 2S -0.03264 0.01250 -0.01850 0.11448 -0.00483 18 3PX -0.00525 0.00861 -0.00380 0.00238 0.00075 19 3PY 0.00776 -0.00379 0.01165 -0.00352 0.00013 20 3PZ -0.01717 0.00102 -0.00151 -0.00383 0.00060 21 3 H 1S 0.07486 0.14564 -0.01415 -0.03112 0.01517 22 2S -0.03264 0.11358 -0.01850 -0.01903 0.01314 23 3PX -0.01795 -0.00203 -0.00249 0.00402 -0.00017 24 3PY 0.00776 -0.00441 0.01165 -0.00270 0.00002 25 3PZ -0.00039 0.00538 -0.00324 0.00680 0.00009 26 4 H 1S 0.07487 -0.04111 -0.14042 -0.03113 -0.01059 27 2S -0.03263 -0.02513 -0.11230 -0.01903 -0.00599 28 3PX -0.00052 0.00737 -0.00819 0.00101 0.00039 29 3PY 0.01954 -0.00626 0.00226 -0.00474 -0.00073 30 3PZ -0.00039 0.00101 -0.00620 0.00680 -0.00052 11 12 13 14 15 11 4YY 0.00302 12 4ZZ -0.00044 0.00192 13 4XY -0.00022 0.00001 0.00099 14 4XZ 0.00017 0.00058 -0.00028 0.00034 15 4YZ -0.00017 -0.00086 0.00045 -0.00049 0.00073 16 2 H 1S -0.00866 0.01414 -0.00052 0.00605 -0.00895 17 2S -0.00386 0.01213 -0.00139 0.00501 -0.00741 18 3PX -0.00016 -0.00007 -0.00060 0.00012 -0.00021 19 3PY -0.00099 0.00011 0.00032 -0.00021 0.00028 20 3PZ 0.00073 -0.00020 -0.00018 -0.00010 0.00014 21 3 H 1S -0.00866 -0.01005 -0.00876 -0.00182 0.00193 22 2S -0.00386 -0.00584 -0.00751 -0.00084 0.00067 23 3PX 0.00066 0.00074 -0.00001 0.00025 -0.00035 24 3PY -0.00099 0.00022 0.00036 -0.00017 0.00023 25 3PZ -0.00035 0.00045 -0.00037 0.00029 -0.00045 26 4 H 1S 0.01710 -0.01005 0.00318 -0.00111 0.00241 27 2S 0.01528 -0.00584 0.00136 -0.00031 0.00103 28 3PX 0.00033 -0.00048 -0.00049 0.00006 -0.00009 29 3PY -0.00008 -0.00060 0.00056 -0.00027 0.00042 30 3PZ 0.00025 0.00045 -0.00009 0.00031 -0.00043 16 17 18 19 20 16 2 H 1S 0.21142 17 2S 0.13363 0.09861 18 3PX 0.00044 0.00047 0.00041 19 3PY -0.00066 -0.00070 -0.00010 0.00049 20 3PZ -0.01047 -0.00431 0.00003 -0.00004 0.00090 21 3 H 1S -0.02786 -0.04410 0.00744 0.00043 -0.00267 22 2S -0.04410 -0.03341 0.00567 0.00011 0.00148 23 3PX -0.00055 0.00296 -0.00014 -0.00011 0.00056 24 3PY 0.00043 0.00011 -0.00013 0.00048 -0.00008 25 3PZ 0.00789 0.00506 0.00025 -0.00010 -0.00037 26 4 H 1S -0.02787 -0.04410 -0.00318 -0.00675 -0.00267 27 2S -0.04410 -0.03341 -0.00222 -0.00522 0.00148 28 3PX -0.00020 -0.00121 0.00031 -0.00031 -0.00014 29 3PY 0.00067 -0.00271 -0.00029 0.00003 -0.00055 30 3PZ 0.00789 0.00506 0.00000 -0.00027 -0.00037 21 22 23 24 25 21 3 H 1S 0.21141 22 2S 0.13363 0.09861 23 3PX -0.00996 -0.00402 0.00087 24 3PY -0.00066 -0.00070 -0.00006 0.00049 25 3PZ 0.00327 0.00163 -0.00010 -0.00008 0.00043 26 4 H 1S -0.02787 -0.04410 -0.00343 -0.00675 -0.00233 27 2S -0.04410 -0.03341 0.00082 -0.00522 -0.00253 28 3PX 0.00754 0.00454 -0.00035 -0.00034 0.00019 29 3PY 0.00067 -0.00271 -0.00061 0.00003 -0.00013 30 3PZ -0.00233 -0.00253 0.00005 -0.00022 0.00030 26 27 28 29 30 26 4 H 1S 0.21141 27 2S 0.13363 0.09860 28 3PX 0.00432 0.00215 0.00050 29 3PY 0.00900 0.00347 0.00009 0.00086 30 3PZ 0.00327 0.00163 0.00011 0.00007 0.00043 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.06299 2 2S -0.02720 0.39978 3 2PX 0.00000 0.00000 0.50547 4 2PY 0.00000 0.00000 0.00000 0.56130 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.48541 6 3S -0.03634 0.35432 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.15469 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.20233 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.13758 10 4XX -0.00056 -0.00654 0.00000 0.00000 0.00000 11 4YY -0.00045 -0.00964 0.00000 0.00000 0.00000 12 4ZZ -0.00060 -0.00543 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00165 0.02604 0.00000 0.00000 0.09399 17 2S 0.00014 -0.00249 0.00000 0.00000 0.04225 18 3PX 0.00000 0.00000 0.00211 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00241 0.00000 20 3PZ -0.00044 0.00526 0.00000 0.00000 0.00335 21 3 H 1S -0.00165 0.02604 0.08663 0.00000 0.00736 22 2S 0.00014 -0.00249 0.03905 0.00000 0.00320 23 3PX -0.00042 0.00502 0.00213 0.00000 0.00095 24 3PY 0.00000 0.00000 0.00000 0.00241 0.00000 25 3PZ -0.00002 0.00024 0.00111 0.00000 0.00127 26 4 H 1S -0.00165 0.02603 0.01285 0.07377 0.00737 27 2S 0.00014 -0.00249 0.00559 0.03346 0.00320 28 3PX -0.00004 0.00041 0.00088 0.00184 0.00006 29 3PY -0.00038 0.00461 0.00156 0.00026 0.00090 30 3PZ -0.00002 0.00024 0.00006 0.00105 0.00127 6 7 8 9 10 6 3S 0.58857 7 3PX 0.00000 0.18814 8 3PY 0.00000 0.00000 0.28546 9 3PZ 0.00000 0.00000 0.00000 0.15317 10 4XX -0.00857 0.00000 0.00000 0.00000 0.00215 11 4YY -0.01509 0.00000 0.00000 0.00000 -0.00012 12 4ZZ -0.00623 0.00000 0.00000 0.00000 -0.00015 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.03036 0.00000 0.00000 0.08224 -0.00129 17 2S -0.02293 0.00000 0.00000 0.06156 -0.00182 18 3PX 0.00000 0.00207 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00281 0.00000 0.00000 20 3PZ 0.00366 0.00000 0.00000 0.00029 -0.00009 21 3 H 1S 0.03036 0.07757 0.00000 0.00467 0.00735 22 2S -0.02293 0.05879 0.00000 0.00278 0.00589 23 3PX 0.00369 0.00011 0.00000 0.00033 0.00006 24 3PY 0.00000 0.00000 0.00281 0.00000 0.00000 25 3PZ -0.00002 0.00044 0.00000 0.00148 0.00002 26 4 H 1S 0.03036 0.00816 0.06941 0.00468 -0.00202 27 2S -0.02293 0.00484 0.05394 0.00278 -0.00232 28 3PX -0.00004 0.00147 0.00083 -0.00003 -0.00002 29 3PY 0.00372 0.00063 -0.00003 0.00036 -0.00015 30 3PZ -0.00002 -0.00003 0.00048 0.00148 -0.00003 11 12 13 14 15 11 4YY 0.00302 12 4ZZ -0.00015 0.00192 13 4XY 0.00000 0.00000 0.00099 14 4XZ 0.00000 0.00000 0.00000 0.00034 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00073 16 2 H 1S -0.00124 0.00723 0.00000 0.00000 0.00000 17 2S -0.00146 0.00550 0.00000 0.00000 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00004 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00010 20 3PZ -0.00011 0.00009 0.00000 0.00000 0.00000 21 3 H 1S -0.00124 -0.00171 0.00000 0.00030 0.00000 22 2S -0.00146 -0.00224 0.00000 0.00003 0.00000 23 3PX -0.00009 -0.00014 0.00000 0.00005 0.00000 24 3PY 0.00000 0.00000 0.00012 0.00000 -0.00002 25 3PZ -0.00001 -0.00003 0.00000 0.00007 0.00000 26 4 H 1S 0.00748 -0.00171 0.00065 -0.00007 0.00037 27 2S 0.00669 -0.00224 0.00006 0.00000 0.00003 28 3PX 0.00008 -0.00003 0.00008 0.00000 -0.00001 29 3PY -0.00002 -0.00011 0.00012 -0.00003 0.00007 30 3PZ 0.00005 -0.00003 -0.00001 -0.00003 0.00010 16 17 18 19 20 16 2 H 1S 0.21142 17 2S 0.08797 0.09861 18 3PX 0.00000 0.00000 0.00041 19 3PY 0.00000 0.00000 0.00000 0.00049 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00090 21 3 H 1S -0.00096 -0.00844 0.00018 0.00000 0.00009 22 2S -0.00844 -0.01565 0.00041 0.00000 -0.00014 23 3PX 0.00001 -0.00021 0.00000 0.00000 0.00002 24 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 3PZ 0.00026 0.00048 0.00001 0.00000 0.00001 26 4 H 1S -0.00096 -0.00844 0.00003 0.00016 0.00009 27 2S -0.00844 -0.01564 0.00006 0.00035 -0.00014 28 3PX 0.00000 -0.00003 0.00000 0.00000 0.00000 29 3PY 0.00002 -0.00018 0.00000 0.00000 0.00001 30 3PZ 0.00026 0.00048 0.00000 0.00001 0.00001 21 22 23 24 25 21 3 H 1S 0.21141 22 2S 0.08797 0.09861 23 3PX 0.00000 0.00000 0.00087 24 3PY 0.00000 0.00000 0.00000 0.00049 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00043 26 4 H 1S -0.00096 -0.00844 0.00012 0.00016 0.00000 27 2S -0.00844 -0.01564 -0.00008 0.00035 0.00000 28 3PX 0.00026 0.00045 0.00001 0.00001 0.00000 29 3PY 0.00002 -0.00018 0.00002 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.21141 27 2S 0.08797 0.09860 28 3PX 0.00000 0.00000 0.00050 29 3PY 0.00000 0.00000 0.00000 0.00086 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00043 Gross orbital populations: 1 1 1 N 1S 1.99198 2 2S 0.79169 3 2PX 0.81212 4 2PY 0.87883 5 2PZ 0.78815 6 3S 0.90993 7 3PX 0.49689 8 3PY 0.61803 9 3PZ 0.45337 10 4XX -0.00823 11 4YY -0.01376 12 4ZZ -0.00605 13 4XY 0.00201 14 4XZ 0.00070 15 4YZ 0.00137 16 2 H 1S 0.51679 17 2S 0.21970 18 3PX 0.00532 19 3PY 0.00632 20 3PZ 0.01286 21 3 H 1S 0.51679 22 2S 0.21970 23 3PX 0.01244 24 3PY 0.00632 25 3PZ 0.00574 26 4 H 1S 0.51678 27 2S 0.21970 28 3PX 0.00667 29 3PY 0.01209 30 3PZ 0.00574 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.703108 0.337975 0.337975 0.337976 2 H 0.337975 0.487755 -0.032374 -0.032365 3 H 0.337975 -0.032374 0.487754 -0.032365 4 H 0.337976 -0.032365 -0.032365 0.487740 Mulliken atomic charges: 1 1 N -0.717034 2 H 0.239009 3 H 0.239010 4 H 0.239015 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 26.4177 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9522 Y= -1.4082 Z= 0.7209 Tot= 1.8464 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.7236 YY= -7.3940 ZZ= -6.4827 XY= 0.8351 XZ= -0.4272 YZ= 0.6323 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1432 YY= -0.5272 ZZ= 0.3840 XY= 0.8351 XZ= -0.4272 YZ= 0.6323 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2732 YYY= 0.3148 ZZZ= 0.6293 XYY= -0.6680 XXY= 0.2690 XXZ= -0.5909 XZZ= -0.2225 YZZ= 0.3290 YYZ= -0.5057 XYZ= -0.1064 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.2535 YYYY= -9.2523 ZZZZ= -9.1617 XXXY= -0.1860 XXXZ= -0.2725 YYYX= 0.1844 YYYZ= 0.1396 ZZZX= 0.1096 ZZZY= -0.1622 XXYY= -3.3424 XXZZ= -3.4852 YYZZ= -3.4480 XXYZ= -0.0136 YYXZ= 0.1874 ZZXY= -0.0462 N-N= 1.189446464835D+01 E-N=-1.556684562625D+02 KE= 5.604581839956D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.305680 21.960789 2 O -0.844655 1.812565 3 O -0.450307 1.310099 4 O -0.450289 1.310118 5 O -0.253172 1.629338 6 V 0.079853 1.024146 7 V 0.169227 1.055072 8 V 0.169228 1.055077 9 V 0.678500 1.653209 10 V 0.678532 1.653227 11 V 0.714370 2.707937 12 V 0.875552 2.900616 13 V 0.875555 2.900600 14 V 0.885521 2.592066 15 V 1.133712 2.047998 16 V 1.418773 2.413193 17 V 1.418806 2.413226 18 V 1.830524 2.869841 19 V 2.093763 2.922617 20 V 2.242158 3.247986 21 V 2.242230 3.248055 22 V 2.346390 3.392885 23 V 2.346432 3.392930 24 V 2.792533 3.726732 25 V 2.950669 3.924502 26 V 2.950716 3.924566 27 V 3.198526 5.751740 28 V 3.428926 5.351894 29 V 3.428969 5.351907 30 V 3.904617 8.821229 Total kinetic energy from orbitals= 5.604581839956D+01 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: NH3 MO Storage needed: 2904 in NPA, 3721 in NBO ( 33554320 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99982 -14.16808 2 N 1 S Val( 2S) 1.53303 -0.57736 3 N 1 S Ryd( 3S) 0.00043 1.20835 4 N 1 S Ryd( 4S) 0.00000 3.73005 5 N 1 px Val( 2p) 1.49496 -0.17651 6 N 1 px Ryd( 3p) 0.00254 0.76486 7 N 1 py Val( 2p) 1.64036 -0.19259 8 N 1 py Ryd( 3p) 0.00368 0.75200 9 N 1 pz Val( 2p) 1.44270 -0.17074 10 N 1 pz Ryd( 3p) 0.00213 0.76948 11 N 1 dxy Ryd( 3d) 0.00119 2.15032 12 N 1 dxz Ryd( 3d) 0.00042 2.13777 13 N 1 dyz Ryd( 3d) 0.00090 2.10108 14 N 1 dx2y2 Ryd( 3d) 0.00167 2.47451 15 N 1 dz2 Ryd( 3d) 0.00132 2.62704 16 H 2 S Val( 1S) 0.62250 0.13596 17 H 2 S Ryd( 2S) 0.00093 0.57863 18 H 2 px Ryd( 2p) 0.00041 2.31115 19 H 2 py Ryd( 2p) 0.00051 2.30089 20 H 2 pz Ryd( 2p) 0.00060 3.04665 21 H 3 S Val( 1S) 0.62250 0.13596 22 H 3 S Ryd( 2S) 0.00093 0.57863 23 H 3 px Ryd( 2p) 0.00062 2.99184 24 H 3 py Ryd( 2p) 0.00051 2.30090 25 H 3 pz Ryd( 2p) 0.00040 2.36597 26 H 4 S Val( 1S) 0.62249 0.13595 27 H 4 S Ryd( 2S) 0.00093 0.57863 28 H 4 px Ryd( 2p) 0.00045 2.40042 29 H 4 py Ryd( 2p) 0.00068 2.89223 30 H 4 pz Ryd( 2p) 0.00040 2.36601 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -1.12515 1.99982 6.11104 0.01429 8.12515 H 2 0.37505 0.00000 0.62250 0.00246 0.62495 H 3 0.37505 0.00000 0.62250 0.00246 0.62495 H 4 0.37505 0.00000 0.62249 0.00246 0.62495 ======================================================================= * Total * 0.00000 1.99982 7.97852 0.02166 10.00000 Natural Population -------------------------------------------------------- Core 1.99982 ( 99.9908% of 2) Valence 7.97852 ( 99.7316% of 8) Natural Minimal Basis 9.97834 ( 99.7834% of 10) Natural Rydberg Basis 0.02166 ( 0.2166% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.53)2p( 4.58)3p( 0.01)3d( 0.01) H 2 1S( 0.62) H 3 1S( 0.62) H 4 1S( 0.62) 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 9.99429 0.00571 1 3 0 1 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99982 ( 99.991% of 2) Valence Lewis 7.99447 ( 99.931% of 8) ================== ============================ Total Lewis 9.99429 ( 99.943% of 10) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 10) Rydberg non-Lewis 0.00571 ( 0.057% of 10) ================== ============================ Total non-Lewis 0.00571 ( 0.057% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99909) BD ( 1) N 1 - H 2 ( 68.83%) 0.8297* N 1 s( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%) 0.0001 0.4986 0.0059 0.0000 -0.0283 -0.0087 0.0418 0.0129 0.8644 0.0234 0.0038 0.0096 -0.0143 0.0015 0.0235 ( 31.17%) 0.5583* H 2 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 0.0026 -0.0039 -0.0294 2. (1.99909) BD ( 1) N 1 - H 3 ( 68.83%) 0.8297* N 1 s( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%) 0.0001 0.4986 0.0059 0.0000 0.8243 0.0202 0.0418 0.0129 -0.2618 -0.0147 -0.0127 -0.0020 0.0075 0.0222 -0.0123 ( 31.17%) 0.5583* H 3 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 -0.0276 -0.0039 0.0105 3. (1.99909) BD ( 1) N 1 - H 4 ( 68.83%) 0.8297* N 1 s( 24.87%)p 3.02( 75.05%)d 0.00( 0.09%) -0.0001 -0.4986 -0.0059 0.0000 0.3458 0.0195 0.7494 0.0140 0.2618 0.0147 -0.0062 0.0062 -0.0047 0.0248 0.0123 ( 31.17%) 0.5583* H 4 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0000 -0.0139 -0.0242 -0.0105 4. (1.99982) CR ( 1) N 1 s(100.00%) 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99721) LP ( 1) N 1 s( 25.38%)p 2.94( 74.52%)d 0.00( 0.10%) 0.0001 0.5036 -0.0120 0.0000 -0.4444 0.0260 0.6573 -0.0385 -0.3365 0.0197 0.0211 -0.0108 0.0160 0.0085 0.0084 6. (0.00000) RY*( 1) N 1 s( 99.98%)p 0.00( 0.02%)d 0.00( 0.00%) 7. (0.00000) RY*( 2) N 1 s(100.00%) 8. (0.00000) RY*( 3) N 1 s( 0.01%)p 1.00( 99.99%)d 0.00( 0.00%) 9. (0.00000) RY*( 4) N 1 s( 0.02%)p99.99( 99.98%)d 0.01( 0.00%) 10. (0.00000) RY*( 5) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 11. (0.00000) RY*( 6) N 1 s( 0.01%)p 1.00( 0.06%)d99.99( 99.93%) 12. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 0.02%)d99.99( 99.97%) 13. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.05%)d99.99( 99.95%) 14. (0.00000) RY*( 9) N 1 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 15. (0.00000) RY*(10) N 1 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 16. (0.00112) RY*( 1) H 2 s( 72.77%)p 0.37( 27.23%) 0.0038 0.8531 0.2686 -0.3975 0.2053 17. (0.00045) RY*( 2) H 2 s( 26.59%)p 2.76( 73.41%) -0.0017 0.5157 -0.4684 0.6914 -0.1912 18. (0.00034) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0005 0.8281 0.5606 -0.0001 19. (0.00000) RY*( 4) H 2 s( 0.72%)p99.99( 99.28%) 20. (0.00112) RY*( 1) H 3 s( 72.77%)p 0.37( 27.23%) 0.0038 0.8531 0.2705 -0.3975 0.2028 21. (0.00045) RY*( 2) H 3 s( 26.59%)p 2.76( 73.41%) -0.0017 0.5157 -0.3111 0.6914 -0.3990 22. (0.00034) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0005 0.2245 0.5606 0.7971 23. (0.00000) RY*( 4) H 3 s( 0.72%)p99.99( 99.28%) 24. (0.00112) RY*( 1) H 4 s( 72.76%)p 0.37( 27.24%) 0.0038 0.8530 0.2681 -0.3992 0.2030 25. (0.00045) RY*( 2) H 4 s( 26.61%)p 2.76( 73.39%) -0.0017 0.5158 -0.5262 0.5462 -0.3984 26. (0.00034) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.6036 0.0000 0.7973 27. (0.00000) RY*( 4) H 4 s( 0.72%)p99.99( 99.28%) 28. (0.00000) BD*( 1) N 1 - H 2 ( 31.17%) 0.5583* N 1 s( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%) ( 68.83%) -0.8297* H 2 s( 99.91%)p 0.00( 0.09%) 29. (0.00000) BD*( 1) N 1 - H 3 ( 31.17%) 0.5583* N 1 s( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%) ( 68.83%) -0.8297* H 3 s( 99.91%)p 0.00( 0.09%) 30. (0.00000) BD*( 1) N 1 - H 4 ( 31.17%) 0.5583* N 1 s( 24.87%)p 3.02( 75.05%)d 0.00( 0.09%) ( 68.83%) -0.8297* H 4 s( 99.91%)p 0.00( 0.09%) 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 0.0 0.0 4.3 124.1 4.3 -- -- -- 2. BD ( 1) N 1 - H 3 105.7 0.0 108.1 3.7 4.3 -- -- -- 3. BD ( 1) N 1 - H 4 105.7 248.1 108.1 244.4 4.3 -- -- -- 5. LP ( 1) N 1 -- -- 113.0 124.1 -- -- -- -- 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 5. LP ( 1) N 1 / 16. RY*( 1) H 2 1.01 1.43 0.034 5. LP ( 1) N 1 / 17. RY*( 2) H 2 0.67 2.17 0.034 5. LP ( 1) N 1 / 20. RY*( 1) H 3 1.01 1.43 0.034 5. LP ( 1) N 1 / 21. RY*( 2) H 3 0.67 2.17 0.034 5. LP ( 1) N 1 / 24. RY*( 1) H 4 1.01 1.43 0.034 5. LP ( 1) N 1 / 25. RY*( 2) H 4 0.67 2.17 0.034 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H3N) 1. BD ( 1) N 1 - H 2 1.99909 -0.60417 2. BD ( 1) N 1 - H 3 1.99909 -0.60417 3. BD ( 1) N 1 - H 4 1.99909 -0.60417 4. CR ( 1) N 1 1.99982 -14.16768 5. LP ( 1) N 1 1.99721 -0.31756 24(v),16(v),20(v),17(v) 21(v),25(v) 6. RY*( 1) N 1 0.00000 1.20799 7. RY*( 2) N 1 0.00000 3.73005 8. RY*( 3) N 1 0.00000 0.76388 9. RY*( 4) N 1 0.00000 0.75252 10. RY*( 5) N 1 0.00000 0.76793 11. RY*( 6) N 1 0.00000 2.15046 12. RY*( 7) N 1 0.00000 2.13817 13. RY*( 8) N 1 0.00000 2.10142 14. RY*( 9) N 1 0.00000 2.46940 15. RY*( 10) N 1 0.00000 2.62128 16. RY*( 1) H 2 0.00112 1.11322 17. RY*( 2) H 2 0.00045 1.84851 18. RY*( 3) H 2 0.00034 2.31980 19. RY*( 4) H 2 0.00000 2.94717 20. RY*( 1) H 3 0.00112 1.11322 21. RY*( 2) H 3 0.00045 1.84851 22. RY*( 3) H 3 0.00034 2.31980 23. RY*( 4) H 3 0.00000 2.94717 24. RY*( 1) H 4 0.00112 1.11348 25. RY*( 2) H 4 0.00045 1.84826 26. RY*( 3) H 4 0.00034 2.31979 27. RY*( 4) H 4 0.00000 2.94713 28. BD*( 1) N 1 - H 2 0.00000 0.48619 29. BD*( 1) N 1 - H 3 0.00000 0.48619 30. BD*( 1) N 1 - H 4 0.00000 0.48617 ------------------------------- Total Lewis 9.99429 ( 99.9429%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00571 ( 0.0571%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 0.00000 1|1|UNPC-CHWS-LAP80|SP|RB3LYP|6-31G(d,p)|H3N1|NHT10|18-Oct-2012|0||# b 3lyp/6-31g(d,p) nosymm pop=(nbo,full) geom=connectivity||NH3 MO||0,1|N |H,1,1.01797196|H,1,1.01797196,2,105.74054096|H,1,1.01798662,2,105.748 6361,3,111.86824892,0||Version=EM64W-G09RevC.01|HF=-56.5577681|RMSD=5. 163e-010|Dipole=0.3746073,-0.5540136,0.2836189|Quadrupole=0.10647,-0.3 919966,0.2855265,0.6208745,-0.3176439,0.4700702|PG=CS [SG(H1N1),X(H2)] ||@ There are more things in heaven and earth, Horatio, than are dreamt of in your philosophy. -- Hamlet, Act I, Scene 5 The chemist is a guest at the physicist's table and frequently dines well. -- Richard Bersohn Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 18 22:17:21 2012.