Entering Link 1 = C:\G09W\l1.exe PID= 5404. 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 05-Dec-2012 ****************************************** %chk=H:\New folder\NH3pop.chk ---------------------------------------------------- # rb3lyp/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=-5,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1,7; 99/5=1,9=1/99; ------- nh3 vib ------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: N 0. 0.1195 0. H -0.46849 -0.27886 0.81129 H -0.46849 -0.27886 -0.81129 H 0.93698 -0.27876 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.119497 0.000000 2 1 0 -0.468491 -0.278862 0.811289 3 1 0 -0.468491 -0.278862 -0.811289 4 1 0 0.936983 -0.278756 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.018019 0.000000 3 H 1.018019 1.622578 0.000000 4 H 1.018107 1.622821 1.622821 0.000000 Stoichiometry H3N Framework group CS[SG(HN),X(H2)] Deg. of freedom 4 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.119497 0.000000 2 1 0 -0.468491 -0.278862 0.811289 3 1 0 -0.468491 -0.278862 -0.811289 4 1 0 0.936983 -0.278757 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 293.6191003 293.5288501 190.4295210 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8940099400 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 20 10 NBsUse= 30 1.00D-06 NBFU= 20 10 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. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (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') 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=1020829. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5577683740 A.U. after 10 cycles Convg = 0.3539D-09 -V/T = 2.0091 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.30576 -0.84476 -0.45024 -0.45021 -0.25335 Alpha virt. eigenvalues -- 0.07980 0.16916 0.16918 0.67836 0.67843 Alpha virt. eigenvalues -- 0.71433 0.87547 0.87549 0.88585 1.13418 Alpha virt. eigenvalues -- 1.41856 1.41863 1.82960 2.09410 2.24272 Alpha virt. eigenvalues -- 2.24292 2.34545 2.34550 2.79378 2.94998 Alpha virt. eigenvalues -- 2.95012 3.19800 3.42911 3.42925 3.90420 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.30576 -0.84476 -0.45024 -0.45021 -0.25335 1 1 N 1S 0.99274 -0.20024 -0.00002 0.00000 -0.07667 2 2S 0.03460 0.41527 0.00004 0.00000 0.16220 3 2PX 0.00000 -0.00003 0.47879 0.00000 -0.00006 4 2PY -0.00146 -0.10821 0.00006 0.00000 0.55296 5 2PZ 0.00000 0.00000 0.00000 0.47881 0.00000 6 3S 0.00385 0.41228 0.00008 0.00000 0.35318 7 3PX 0.00000 0.00000 0.23045 0.00000 -0.00005 8 3PY 0.00028 -0.04831 0.00002 0.00000 0.45229 9 3PZ 0.00000 0.00000 0.00000 0.23047 0.00000 10 4XX -0.00795 -0.00786 0.01177 0.00000 0.00274 11 4YY -0.00809 -0.01067 -0.00001 0.00000 -0.03767 12 4ZZ -0.00795 -0.00786 -0.01177 0.00000 0.00274 13 4XY 0.00000 0.00000 -0.02987 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 -0.01360 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.02987 0.00000 16 2 H 1S 0.00011 0.14705 -0.14120 0.24456 -0.06591 17 2S -0.00041 0.02020 -0.10494 0.18177 -0.07007 18 3PX -0.00012 0.00917 0.00807 0.00874 -0.00211 19 3PY -0.00007 0.00523 -0.00344 0.00596 0.01563 20 3PZ 0.00021 -0.01588 0.00874 -0.00202 0.00365 21 3 H 1S 0.00011 0.14705 -0.14120 -0.24456 -0.06591 22 2S -0.00041 0.02020 -0.10494 -0.18177 -0.07007 23 3PX -0.00012 0.00917 0.00807 -0.00874 -0.00211 24 3PY -0.00007 0.00523 -0.00344 -0.00596 0.01563 25 3PZ -0.00021 0.01588 -0.00874 -0.00202 -0.00365 26 4 H 1S 0.00011 0.14701 0.28239 0.00000 -0.06593 27 2S -0.00041 0.02020 0.20988 0.00000 -0.07010 28 3PX 0.00024 -0.01834 -0.00707 0.00000 0.00422 29 3PY -0.00007 0.00523 0.00688 0.00000 0.01562 30 3PZ 0.00000 0.00000 0.00000 0.01311 0.00000 6 7 8 9 10 V V V V V Eigenvalues -- 0.07980 0.16916 0.16918 0.67836 0.67843 1 1 N 1S -0.12773 -0.00001 0.00000 0.00000 -0.00001 2 2S 0.16725 0.00000 0.00000 0.00000 0.00001 3 2PX 0.00008 -0.41606 0.00000 0.00000 -0.34622 4 2PY -0.19642 -0.00005 0.00000 0.00000 -0.00022 5 2PZ 0.00000 0.00000 -0.41604 -0.34625 0.00000 6 3S 1.81015 0.00042 0.00000 0.00000 -0.00021 7 3PX 0.00010 -1.00191 0.00000 0.00000 1.08680 8 3PY -0.47470 -0.00017 0.00000 0.00000 0.00033 9 3PZ 0.00000 0.00000 -1.00188 1.08667 0.00000 10 4XX -0.04057 0.00623 0.00000 0.00000 -0.11797 11 4YY -0.03136 -0.00001 0.00000 0.00000 0.00002 12 4ZZ -0.04056 -0.00624 0.00000 0.00000 0.11786 13 4XY 0.00000 0.01449 0.00000 0.00000 0.08649 14 4XZ 0.00000 0.00000 -0.00720 0.13613 0.00000 15 4YZ 0.00000 0.00000 0.01449 0.08647 0.00000 16 2 H 1S -0.05307 -0.05160 0.08942 -0.66804 0.38559 17 2S -0.91755 -0.81595 1.41306 0.13144 -0.07561 18 3PX 0.00407 -0.00600 -0.00354 0.01978 0.04259 19 3PY 0.00266 0.00270 -0.00467 0.01383 -0.00799 20 3PZ -0.00705 -0.00354 -0.00191 0.01970 0.01977 21 3 H 1S -0.05307 -0.05160 -0.08942 0.66804 0.38559 22 2S -0.91755 -0.81595 -1.41306 -0.13144 -0.07561 23 3PX 0.00407 -0.00600 0.00354 -0.01978 0.04259 24 3PY 0.00266 0.00270 0.00467 -0.01383 -0.00799 25 3PZ 0.00705 0.00354 -0.00191 0.01970 -0.01977 26 4 H 1S -0.05313 0.10325 0.00000 0.00000 -0.77157 27 2S -0.91775 1.63133 0.00000 0.00000 0.15184 28 3PX -0.00814 0.00014 0.00000 0.00000 0.00828 29 3PY 0.00266 -0.00539 0.00000 0.00000 0.01598 30 3PZ 0.00000 0.00000 -0.00805 0.05400 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.71433 0.87547 0.87549 0.88585 1.13418 1 1 N 1S 0.01153 -0.00021 0.00000 0.06770 -0.07937 2 2S -0.12827 0.00214 0.00000 -0.68110 -1.49708 3 2PX 0.00019 0.88754 0.00000 0.00274 0.00001 4 2PY -0.96678 -0.00016 0.00000 0.08011 0.15988 5 2PZ 0.00000 0.00000 -0.88752 0.00000 0.00000 6 3S -0.16759 -0.00326 0.00000 1.07592 3.94655 7 3PX -0.00033 -1.54921 0.00000 -0.00454 -0.00026 8 3PY 1.13565 -0.00035 0.00000 0.05345 -0.74907 9 3PZ 0.00000 0.00000 1.54912 0.00000 0.00000 10 4XX -0.08165 -0.14598 0.00000 0.05760 -0.37813 11 4YY -0.04353 0.00069 0.00000 -0.21500 -0.04153 12 4ZZ -0.08170 0.14565 0.00000 0.05852 -0.37806 13 4XY -0.00003 0.12883 0.00000 0.00051 -0.00011 14 4XZ 0.00000 0.00000 -0.16841 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.12887 0.00000 0.00000 16 2 H 1S 0.00328 0.22886 0.39994 0.64648 -0.30447 17 2S 0.20578 -0.79055 -1.37250 -0.59001 -0.77859 18 3PX 0.02644 -0.00951 -0.07974 -0.05603 0.00963 19 3PY 0.00878 -0.03859 -0.06679 0.01055 -0.08730 20 3PZ -0.04581 0.07944 0.10172 0.09724 -0.01664 21 3 H 1S 0.00328 0.22886 -0.39994 0.64648 -0.30447 22 2S 0.20578 -0.79055 1.37250 -0.59001 -0.77859 23 3PX 0.02644 -0.00951 0.07974 -0.05603 0.00963 24 3PY 0.00878 -0.03859 0.06679 0.01055 -0.08730 25 3PZ 0.04581 -0.07944 0.10172 -0.09724 0.01664 26 4 H 1S 0.00348 -0.46384 0.00000 0.64409 -0.30437 27 2S 0.20578 1.58652 0.00000 -0.58272 -0.77833 28 3PX -0.05289 -0.14810 0.00000 0.11152 -0.01923 29 3PY 0.00878 0.07704 0.00000 0.01097 -0.08737 30 3PZ 0.00000 0.00000 -0.03634 0.00000 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 1.41856 1.41863 1.82960 2.09410 2.24272 1 1 N 1S -0.00001 0.00000 -0.06538 0.00000 0.00003 2 2S -0.00011 0.00000 -0.65152 0.00000 0.00014 3 2PX 0.01942 0.00000 -0.00003 0.00000 -0.15890 4 2PY 0.00006 0.00000 0.01968 0.00000 -0.00003 5 2PZ 0.00000 0.01938 0.00000 0.00016 0.00000 6 3S 0.00028 0.00000 1.93286 0.00000 -0.00058 7 3PX 0.15534 0.00000 0.00001 0.00000 0.69061 8 3PY -0.00002 0.00000 -0.68403 0.00000 0.00025 9 3PZ 0.00000 0.15535 0.00000 -0.00058 0.00000 10 4XX 0.35802 0.00000 0.25661 0.00000 0.38866 11 4YY 0.00020 0.00000 -0.87764 0.00000 0.00012 12 4ZZ -0.35827 0.00000 0.25639 0.00000 -0.38871 13 4XY 0.51731 0.00000 0.00012 0.00000 -0.22623 14 4XZ 0.00000 -0.41360 0.00000 0.00038 0.00000 15 4YZ 0.00000 0.51733 0.00000 0.00025 0.00000 16 2 H 1S 0.03707 -0.06428 -0.47225 0.00039 0.26139 17 2S 0.01375 -0.02393 -0.28086 0.00004 0.00237 18 3PX -0.18085 -0.16380 -0.00351 -0.50900 -0.37693 19 3PY -0.13478 0.23334 0.22770 0.00018 0.17741 20 3PZ -0.16387 0.00828 0.00586 -0.29362 0.05513 21 3 H 1S 0.03707 0.06428 -0.47225 -0.00039 0.26139 22 2S 0.01375 0.02393 -0.28086 -0.00004 0.00237 23 3PX -0.18085 0.16380 -0.00351 0.50900 -0.37693 24 3PY -0.13478 -0.23334 0.22770 -0.00018 0.17741 25 3PZ 0.16387 0.00828 -0.00586 -0.29362 -0.05513 26 4 H 1S -0.07426 0.00000 -0.47232 0.00000 -0.52240 27 2S -0.02765 0.00000 -0.28072 0.00000 -0.00440 28 3PX 0.10280 0.00000 0.00676 0.00000 -0.47252 29 3PY 0.26939 0.00000 0.22777 0.00000 -0.35503 30 3PZ 0.00000 -0.27545 0.00000 0.58796 0.00000 21 22 23 24 25 V V V V V Eigenvalues -- 2.24292 2.34545 2.34550 2.79378 2.94998 1 1 N 1S 0.00000 0.00000 -0.00002 0.00257 0.00000 2 2S 0.00000 0.00000 -0.00002 -0.15671 0.00000 3 2PX 0.00000 0.00000 0.17570 0.00008 0.00000 4 2PY 0.00000 0.00000 -0.00001 -0.09950 0.00000 5 2PZ -0.15880 0.17568 0.00000 0.00000 0.03730 6 3S 0.00000 0.00000 0.00019 0.41147 0.00000 7 3PX 0.00000 0.00000 0.06137 0.00011 0.00000 8 3PY 0.00000 0.00000 0.00001 -0.50966 0.00000 9 3PZ 0.69047 0.06116 0.00000 0.00000 -0.37209 10 4XX 0.00000 0.00000 -0.34874 -0.29424 0.00000 11 4YY 0.00000 0.00000 -0.00011 0.76765 0.00000 12 4ZZ 0.00000 0.00000 0.34880 -0.29434 0.00000 13 4XY 0.00000 0.00000 0.58929 0.00006 0.00000 14 4XZ -0.44872 0.40280 0.00000 0.00000 -0.75935 15 4YZ -0.22611 0.58941 0.00000 0.00000 0.56584 16 2 H 1S -0.45242 0.29661 -0.17119 -0.07410 0.00700 17 2S -0.00387 -0.23652 0.13652 -0.12535 0.13350 18 3PX 0.05478 -0.14889 -0.21964 -0.15397 0.38643 19 3PY -0.30749 -0.50891 0.29378 0.56289 -0.33517 20 3PZ -0.44095 -0.04752 -0.14901 0.26650 0.12342 21 3 H 1S 0.45242 -0.29661 -0.17119 -0.07410 -0.00700 22 2S 0.00387 0.23652 0.13652 -0.12535 -0.13350 23 3PX -0.05478 0.14889 -0.21964 -0.15397 -0.38643 24 3PY 0.30749 0.50891 0.29378 0.56289 0.33517 25 3PZ -0.44095 -0.04752 0.14901 -0.26650 0.12342 26 4 H 1S 0.00000 0.00000 0.34223 -0.07408 0.00000 27 2S 0.00000 0.00000 -0.27314 -0.12549 0.00000 28 3PX 0.00000 0.00000 0.03842 0.30777 0.00000 29 3PY 0.00000 0.00000 -0.58786 0.56265 0.00000 30 3PZ -0.34477 -0.30564 0.00000 0.00000 0.79266 26 27 28 29 30 V V V V V Eigenvalues -- 2.95012 3.19800 3.42911 3.42925 3.90420 1 1 N 1S -0.00001 -0.20388 0.00005 0.00000 -0.43100 2 2S 0.00019 0.72476 -0.00040 0.00000 0.89740 3 2PX -0.03738 0.00013 0.83984 0.00000 0.00012 4 2PY -0.00011 -0.41283 0.00032 0.00000 0.39061 5 2PZ 0.00000 0.00000 0.00000 0.83997 0.00000 6 3S 0.00000 2.02264 -0.00077 0.00000 2.57066 7 3PX 0.37204 0.00021 0.98094 0.00000 -0.00001 8 3PY 0.00003 -0.40367 0.00030 0.00000 -0.18400 9 3PZ 0.00000 0.00000 0.00000 0.98074 0.00000 10 4XX -0.65767 -0.11225 0.82118 0.00000 -1.76412 11 4YY -0.00006 -0.69706 0.00002 0.00000 -1.34823 12 4ZZ 0.65787 -0.11335 -0.82102 0.00000 -1.76389 13 4XY -0.56583 -0.00005 -0.89181 0.00000 -0.00013 14 4XZ 0.00000 0.00000 0.00000 -0.94840 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.89180 0.00000 16 2 H 1S 0.00402 -0.41672 0.52089 -0.90190 0.42375 17 2S 0.07696 -0.45536 0.32390 -0.56069 -0.38192 18 3PX -0.56973 -0.33275 0.21300 -0.51716 0.21781 19 3PY -0.19361 -0.28786 0.23268 -0.40306 0.25294 20 3PZ -0.38626 0.57652 -0.51728 0.80987 -0.37734 21 3 H 1S 0.00402 -0.41672 0.52089 0.90190 0.42375 22 2S 0.07696 -0.45536 0.32390 0.56069 -0.38192 23 3PX -0.56973 -0.33275 0.21300 0.51716 0.21781 24 3PY -0.19361 -0.28786 0.23268 0.40306 0.25294 25 3PZ 0.38626 -0.57652 0.51728 0.80987 0.37734 26 4 H 1S -0.00805 -0.41712 -1.04095 0.00000 0.42363 27 2S -0.15409 -0.45557 -0.64729 0.00000 -0.38185 28 3PX 0.09965 0.66614 1.10821 0.00000 -0.43569 29 3PY 0.38698 -0.28809 -0.46502 0.00000 0.25291 30 3PZ 0.00000 0.00000 0.00000 -0.08555 0.00000 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.06302 2 2S -0.12248 0.39991 3 2PX 0.00000 -0.00001 0.45848 4 2PY -0.04436 0.08940 -0.00001 0.63494 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.45851 6 3S -0.21162 0.45725 0.00001 0.30135 0.00000 7 3PX 0.00000 0.00000 0.22068 -0.00003 0.00000 8 3PY -0.04946 0.10662 -0.00003 0.51065 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.22070 10 4XX -0.01305 -0.00619 0.01127 0.00476 0.00000 11 4YY -0.00602 -0.02164 0.00000 -0.03933 0.00000 12 4ZZ -0.01305 -0.00619 -0.01127 0.00476 0.00000 13 4XY 0.00000 0.00000 -0.02860 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01302 15 4YZ 0.00000 0.00000 0.00000 0.00000 -0.02861 16 2 H 1S -0.04856 0.10075 -0.13521 -0.10474 0.23419 17 2S 0.00183 -0.00599 -0.10048 -0.08187 0.17407 18 3PX -0.00359 0.00692 0.00773 -0.00432 0.00837 19 3PY -0.00462 0.00941 -0.00330 0.01615 0.00571 20 3PZ 0.00621 -0.01199 0.00837 0.00748 -0.00193 21 3 H 1S -0.04856 0.10075 -0.13521 -0.10474 -0.23419 22 2S 0.00183 -0.00599 -0.10048 -0.08187 -0.17407 23 3PX -0.00359 0.00692 0.00773 -0.00432 -0.00837 24 3PY -0.00462 0.00941 -0.00330 0.01615 -0.00571 25 3PZ -0.00621 0.01199 -0.00837 -0.00748 -0.00193 26 4 H 1S -0.04856 0.10074 0.27041 -0.10470 0.00000 27 2S 0.00183 -0.00598 0.20099 -0.08187 0.00000 28 3PX 0.00717 -0.01384 -0.00677 0.00863 0.00000 29 3PY -0.00462 0.00941 0.00659 0.01615 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.01256 6 7 8 9 10 6 3S 0.58945 7 3PX 0.00000 0.10622 8 3PY 0.27965 -0.00004 0.41380 9 3PZ 0.00000 0.00000 0.00000 0.10623 10 4XX -0.00460 0.00542 0.00324 0.00000 0.00054 11 4YY -0.03547 0.00000 -0.03305 0.00000 0.00009 12 4ZZ -0.00461 -0.00543 0.00324 0.00000 -0.00001 13 4XY 0.00000 -0.01377 0.00000 0.00000 -0.00070 14 4XZ 0.00000 0.00000 0.00000 -0.00627 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.01377 0.00000 16 2 H 1S 0.07467 -0.06507 -0.07384 0.11273 -0.00600 17 2S -0.03285 -0.04836 -0.06534 0.08379 -0.00317 18 3PX 0.00607 0.00372 -0.00280 0.00403 0.00004 19 3PY 0.01535 -0.00159 0.01363 0.00275 -0.00008 20 3PZ -0.01051 0.00403 0.00484 -0.00093 0.00047 21 3 H 1S 0.07467 -0.06507 -0.07384 -0.11273 -0.00600 22 2S -0.03285 -0.04836 -0.06534 -0.08379 -0.00317 23 3PX 0.00607 0.00372 -0.00280 -0.00403 0.00004 24 3PY 0.01535 -0.00159 0.01363 -0.00275 -0.00008 25 3PZ 0.01051 -0.00403 -0.00484 -0.00093 -0.00047 26 4 H 1S 0.07469 0.13016 -0.07384 0.00000 0.00397 27 2S -0.03283 0.09674 -0.06535 0.00000 0.00425 28 3PX -0.01214 -0.00326 0.00559 0.00000 0.00014 29 3PY 0.01535 0.00317 0.01363 0.00000 0.00017 30 3PZ 0.00000 0.00000 0.00000 0.00604 0.00000 11 12 13 14 15 11 4YY 0.00320 12 4ZZ 0.00009 0.00054 13 4XY 0.00000 0.00070 0.00178 14 4XZ 0.00000 0.00000 0.00000 0.00037 15 4YZ 0.00000 0.00000 0.00000 0.00081 0.00178 16 2 H 1S 0.00183 0.00065 0.00844 -0.00665 -0.01461 17 2S 0.00486 0.00177 0.00627 -0.00494 -0.01086 18 3PX -0.00003 -0.00034 -0.00048 -0.00024 -0.00052 19 3PY -0.00129 0.00009 0.00021 -0.00016 -0.00036 20 3PZ 0.00006 0.00006 -0.00052 0.00005 0.00012 21 3 H 1S 0.00183 0.00065 0.00844 0.00665 0.01461 22 2S 0.00486 0.00177 0.00627 0.00494 0.01086 23 3PX -0.00003 -0.00034 -0.00048 0.00024 0.00052 24 3PY -0.00129 0.00009 0.00021 0.00016 0.00036 25 3PZ -0.00006 -0.00006 0.00052 0.00005 0.00012 26 4 H 1S 0.00183 -0.00932 -0.01687 0.00000 0.00000 27 2S 0.00485 -0.00564 -0.01254 0.00000 0.00000 28 3PX 0.00007 0.00047 0.00042 0.00000 0.00000 29 3PY -0.00129 -0.00016 -0.00041 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 -0.00036 -0.00078 16 17 18 19 20 16 2 H 1S 0.21143 17 2S 0.13372 0.09874 18 3PX 0.00497 0.00215 0.00046 19 3PY 0.00336 0.00091 0.00008 0.00064 20 3PZ -0.00861 -0.00372 -0.00020 -0.00014 0.00069 21 3 H 1S -0.02780 -0.04410 -0.00358 -0.00247 -0.00663 22 2S -0.04410 -0.03342 -0.00420 -0.00342 -0.00225 23 3PX -0.00358 -0.00420 0.00015 -0.00013 -0.00013 24 3PY -0.00247 -0.00342 -0.00013 0.00050 -0.00009 25 3PZ 0.00663 0.00225 0.00013 0.00009 -0.00068 26 4 H 1S -0.02782 -0.04409 0.00753 -0.00247 -0.00022 27 2S -0.04409 -0.03341 0.00405 -0.00342 0.00251 28 3PX -0.00395 0.00015 -0.00047 -0.00001 0.00049 29 3PY -0.00247 -0.00342 0.00014 0.00050 0.00007 30 3PZ 0.00641 0.00477 0.00023 0.00016 -0.00005 21 22 23 24 25 21 3 H 1S 0.21143 22 2S 0.13372 0.09874 23 3PX 0.00497 0.00215 0.00046 24 3PY 0.00336 0.00091 0.00008 0.00064 25 3PZ 0.00861 0.00372 0.00020 0.00014 0.00069 26 4 H 1S -0.02782 -0.04409 0.00753 -0.00247 0.00022 27 2S -0.04409 -0.03341 0.00405 -0.00342 -0.00251 28 3PX -0.00395 0.00015 -0.00047 -0.00001 -0.00049 29 3PY -0.00247 -0.00342 0.00014 0.00050 -0.00007 30 3PZ -0.00641 -0.00477 -0.00023 -0.00016 -0.00005 26 27 28 29 30 26 4 H 1S 0.21141 27 2S 0.13372 0.09874 28 3PX -0.00994 -0.00430 0.00081 29 3PY 0.00336 0.00091 -0.00016 0.00064 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00034 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.06302 2 2S -0.02722 0.39991 3 2PX 0.00000 0.00000 0.45848 4 2PY 0.00000 0.00000 0.00000 0.63494 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.45851 6 3S -0.03637 0.35460 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11460 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.26518 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.11461 10 4XX -0.00066 -0.00394 0.00000 0.00000 0.00000 11 4YY -0.00030 -0.01377 0.00000 0.00000 0.00000 12 4ZZ -0.00066 -0.00394 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 0.02601 0.02018 0.01329 0.06052 17 2S 0.00015 -0.00253 0.00901 0.00624 0.02703 18 3PX -0.00009 0.00102 0.00027 0.00041 0.00163 19 3PY -0.00009 0.00118 0.00031 0.00107 0.00094 20 3PZ -0.00026 0.00306 0.00163 0.00124 0.00037 21 3 H 1S -0.00165 0.02601 0.02018 0.01329 0.06052 22 2S 0.00015 -0.00253 0.00901 0.00624 0.02703 23 3PX -0.00009 0.00102 0.00027 0.00041 0.00163 24 3PY -0.00009 0.00118 0.00031 0.00107 0.00094 25 3PZ -0.00026 0.00306 0.00163 0.00124 0.00037 26 4 H 1S -0.00165 0.02600 0.08069 0.01328 0.00000 27 2S 0.00014 -0.00253 0.03604 0.00624 0.00000 28 3PX -0.00034 0.00408 0.00204 0.00165 0.00000 29 3PY -0.00009 0.00118 0.00126 0.00107 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00185 6 7 8 9 10 6 3S 0.58945 7 3PX 0.00000 0.10622 8 3PY 0.00000 0.00000 0.41380 9 3PZ 0.00000 0.00000 0.00000 0.10623 10 4XX -0.00309 0.00000 0.00000 0.00000 0.00054 11 4YY -0.02377 0.00000 0.00000 0.00000 0.00003 12 4ZZ -0.00309 0.00000 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 0.03028 0.01657 0.01599 0.04971 -0.00133 17 2S -0.02308 0.01197 0.01375 0.03591 -0.00125 18 3PX 0.00060 0.00065 0.00016 0.00047 0.00000 19 3PY 0.00128 0.00009 0.00262 0.00027 -0.00001 20 3PZ 0.00179 0.00047 0.00048 -0.00004 -0.00011 21 3 H 1S 0.03028 0.01657 0.01599 0.04971 -0.00133 22 2S -0.02308 0.01197 0.01375 0.03591 -0.00125 23 3PX 0.00060 0.00065 0.00016 0.00047 0.00000 24 3PY 0.00128 0.00009 0.00262 0.00027 -0.00001 25 3PZ 0.00179 0.00047 0.00048 -0.00004 -0.00011 26 4 H 1S 0.03029 0.06629 0.01598 0.00000 0.00181 27 2S -0.02306 0.04788 0.01375 0.00000 0.00188 28 3PX 0.00238 0.00009 0.00064 0.00000 -0.00004 29 3PY 0.00128 0.00036 0.00262 0.00000 0.00005 30 3PZ 0.00000 0.00000 0.00000 0.00146 0.00000 11 12 13 14 15 11 4YY 0.00320 12 4ZZ 0.00003 0.00054 13 4XY 0.00000 0.00000 0.00178 14 4XZ 0.00000 0.00000 0.00000 0.00037 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00178 16 2 H 1S 0.00037 0.00024 0.00097 0.00156 0.00291 17 2S 0.00189 0.00076 0.00015 0.00024 0.00044 18 3PX 0.00000 -0.00009 0.00002 -0.00002 0.00009 19 3PY 0.00008 0.00002 -0.00002 0.00003 -0.00005 20 3PZ -0.00001 -0.00001 0.00009 0.00001 0.00002 21 3 H 1S 0.00037 0.00024 0.00097 0.00156 0.00291 22 2S 0.00189 0.00076 0.00015 0.00024 0.00044 23 3PX 0.00000 -0.00009 0.00002 -0.00002 0.00009 24 3PY 0.00008 0.00002 -0.00002 0.00003 -0.00005 25 3PZ -0.00001 -0.00001 0.00009 0.00001 0.00002 26 4 H 1S 0.00036 -0.00133 0.00388 0.00000 0.00000 27 2S 0.00189 -0.00213 0.00059 0.00000 0.00000 28 3PX -0.00002 -0.00006 0.00011 0.00000 0.00000 29 3PY 0.00008 -0.00001 -0.00006 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 -0.00011 0.00011 16 17 18 19 20 16 2 H 1S 0.21143 17 2S 0.08803 0.09874 18 3PX 0.00000 0.00000 0.00046 19 3PY 0.00000 0.00000 0.00000 0.00064 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00069 21 3 H 1S -0.00096 -0.00845 0.00000 0.00000 0.00027 22 2S -0.00845 -0.01566 0.00000 0.00000 0.00027 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 3PZ 0.00027 0.00027 0.00000 0.00000 0.00004 26 4 H 1S -0.00096 -0.00844 0.00027 0.00000 0.00000 27 2S -0.00845 -0.01565 0.00042 0.00000 -0.00015 28 3PX 0.00014 -0.00002 0.00002 0.00000 0.00001 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00013 0.00029 0.00001 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.21143 22 2S 0.08803 0.09874 23 3PX 0.00000 0.00000 0.00046 24 3PY 0.00000 0.00000 0.00000 0.00064 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00069 26 4 H 1S -0.00096 -0.00844 0.00027 0.00000 0.00000 27 2S -0.00845 -0.01565 0.00042 0.00000 -0.00015 28 3PX 0.00014 -0.00002 0.00002 0.00000 0.00001 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00013 0.00029 0.00001 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.21141 27 2S 0.08803 0.09874 28 3PX 0.00000 0.00000 0.00081 29 3PY 0.00000 0.00000 0.00000 0.00064 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00034 Gross orbital populations: 1 1 1 N 1S 1.99198 2 2S 0.79187 3 2PX 0.75591 4 2PY 0.96686 5 2PZ 0.75595 6 3S 0.91034 7 3PX 0.39492 8 3PY 0.77796 9 3PZ 0.39494 10 4XX -0.00881 11 4YY -0.02764 12 4ZZ -0.00882 13 4XY 0.00872 14 4XZ 0.00388 15 4YZ 0.00872 16 2 H 1S 0.51680 17 2S 0.21977 18 3PX 0.00628 19 3PY 0.00837 20 3PZ 0.00985 21 3 H 1S 0.51680 22 2S 0.21977 23 3PX 0.00628 24 3PY 0.00837 25 3PZ 0.00985 26 4 H 1S 0.51676 27 2S 0.21981 28 3PX 0.01164 29 3PY 0.00837 30 3PZ 0.00449 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.703277 0.337839 0.337839 0.337831 2 H 0.337839 0.488010 -0.032398 -0.032379 3 H 0.337839 -0.032398 0.488010 -0.032379 4 H 0.337831 -0.032379 -0.032379 0.487998 Mulliken atomic charges: 1 1 N -0.716786 2 H 0.238929 3 H 0.238929 4 H 0.238929 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): = 26.2394 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -1.8492 Z= 0.0000 Tot= 1.8492 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1614 YY= -8.7205 ZZ= -6.1624 XY= 0.0003 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8533 YY= -1.7057 ZZ= 0.8524 XY= 0.0003 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.7675 YYY= -1.6165 ZZZ= 0.0000 XYY= -0.0001 XXY= -0.8505 XXZ= 0.0000 XZZ= -0.7673 YZZ= -0.8503 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.7196 YYYY= -9.7180 ZZZZ= -9.7193 XXXY= -0.3118 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.2738 XXZZ= -3.2398 YYZZ= -3.2736 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.3118 N-N= 1.189400993998D+01 E-N=-1.556673009281D+02 KE= 5.604593437008D+01 Symmetry A' KE= 5.342561917999D+01 Symmetry A" KE= 2.620315190089D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.305757 21.960800 2 O -0.844757 1.812389 3 O -0.450236 1.310079 4 O -0.450210 1.310158 5 O -0.253346 1.629542 6 V 0.079804 1.023968 7 V 0.169163 1.055348 8 V 0.169178 1.055321 9 V 0.678357 1.653061 10 V 0.678429 1.653114 11 V 0.714333 2.707647 12 V 0.875465 2.900421 13 V 0.875493 2.900419 14 V 0.885854 2.593212 15 V 1.134178 2.048112 16 V 1.418559 2.412993 17 V 1.418626 2.413058 18 V 1.829597 2.868881 19 V 2.094101 2.922989 20 V 2.242724 3.248447 21 V 2.242919 3.248534 22 V 2.345451 3.392180 23 V 2.345495 3.392121 24 V 2.793778 3.728149 25 V 2.949982 3.923837 26 V 2.950117 3.924006 27 V 3.197999 5.750392 28 V 3.429106 5.351169 29 V 3.429250 5.351454 30 V 3.904203 8.822700 Total kinetic energy from orbitals= 5.604593437008D+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 vib 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 -14.16810 2 N 1 S Val( 2S) 1.53350 -0.57757 3 N 1 S Ryd( 3S) 0.00043 1.20892 4 N 1 S Ryd( 4S) 0.00000 3.72977 5 N 1 px Val( 2p) 1.37247 -0.16304 6 N 1 px Ryd( 3p) 0.00158 0.77563 7 N 1 py Val( 2p) 1.83237 -0.21390 8 N 1 py Ryd( 3p) 0.00520 0.73507 9 N 1 pz Val( 2p) 1.37248 -0.16303 10 N 1 pz Ryd( 3p) 0.00158 0.77559 11 N 1 dxy Ryd( 3d) 0.00163 2.29541 12 N 1 dxz Ryd( 3d) 0.00016 2.41012 13 N 1 dyz Ryd( 3d) 0.00163 2.29539 14 N 1 dx2y2 Ryd( 3d) 0.00149 2.16177 15 N 1 dz2 Ryd( 3d) 0.00060 2.32718 16 H 2 S Val( 1S) 0.62256 0.13580 17 H 2 S Ryd( 2S) 0.00093 0.57881 18 H 2 px Ryd( 2p) 0.00039 2.47287 19 H 2 py Ryd( 2p) 0.00066 2.40609 20 H 2 pz Ryd( 2p) 0.00048 2.77942 21 H 3 S Val( 1S) 0.62256 0.13580 22 H 3 S Ryd( 2S) 0.00093 0.57881 23 H 3 px Ryd( 2p) 0.00039 2.47287 24 H 3 py Ryd( 2p) 0.00066 2.40609 25 H 3 pz Ryd( 2p) 0.00048 2.77942 26 H 4 S Val( 1S) 0.62255 0.13572 27 H 4 S Ryd( 2S) 0.00093 0.57886 28 H 4 px Ryd( 2p) 0.00053 2.93268 29 H 4 py Ryd( 2p) 0.00066 2.40595 30 H 4 pz Ryd( 2p) 0.00034 2.31944 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -1.12494 1.99982 6.11082 0.01430 8.12494 H 2 0.37497 0.00000 0.62256 0.00246 0.62503 H 3 0.37497 0.00000 0.62256 0.00246 0.62503 H 4 0.37499 0.00000 0.62255 0.00246 0.62501 ======================================================================= * Total * 0.00000 1.99982 7.97850 0.02168 10.00000 Natural Population -------------------------------------------------------- Core 1.99982 ( 99.9908% of 2) Valence 7.97850 ( 99.7313% of 8) Natural Minimal Basis 9.97832 ( 99.7832% of 10) Natural Rydberg Basis 0.02168 ( 0.2168% 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 9.99427 0.00573 1 3 0 1 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99982 ( 99.991% of 2) Valence Lewis 7.99446 ( 99.931% of 8) ================== ============================ Total Lewis 9.99427 ( 99.943% of 10) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 10) Rydberg non-Lewis 0.00573 ( 0.057% of 10) ================== ============================ Total non-Lewis 0.00573 ( 0.057% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99908) BD ( 1) N 1 - H 2 ( 68.83%) 0.8296* N 1 s( 24.83%)p 3.02( 75.08%)d 0.00( 0.09%) 0.0001 0.4983 0.0059 0.0000 -0.4077 -0.0138 -0.2915 0.0052 0.7062 0.0239 0.0141 -0.0075 -0.0243 -0.0034 0.0031 ( 31.17%) 0.5583* H 2 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 0.0145 0.0072 -0.0250 2. (1.99908) BD ( 1) N 1 - H 3 ( 68.83%) 0.8296* N 1 s( 24.83%)p 3.02( 75.08%)d 0.00( 0.09%) 0.0001 0.4983 0.0059 0.0000 -0.4077 -0.0138 -0.2915 0.0052 -0.7062 -0.0239 0.0141 0.0075 0.0243 -0.0034 0.0031 ( 31.17%) 0.5583* H 3 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 0.0145 0.0072 0.0250 3. (1.99908) BD ( 1) N 1 - H 4 ( 68.83%) 0.8296* N 1 s( 24.83%)p 3.02( 75.08%)d 0.00( 0.09%) 0.0001 0.4983 0.0059 0.0000 0.8155 0.0276 -0.2914 0.0052 0.0000 0.0000 -0.0281 0.0000 0.0000 0.0031 -0.0082 ( 31.17%) 0.5583* H 4 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 -0.0289 0.0072 0.0000 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( 25.47%)p 2.92( 74.43%)d 0.00( 0.10%) 0.0001 0.5045 -0.0120 0.0000 -0.0001 0.0000 0.8613 -0.0505 0.0000 0.0000 0.0000 0.0000 0.0000 0.0269 0.0155 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( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 9. (0.00000) RY*( 4) N 1 s( 0.03%)p99.99( 99.97%)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( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 12. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 13. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 14. (0.00000) RY*( 9) N 1 s( 0.01%)p 4.46( 0.06%)d99.99( 99.92%) 15. (0.00000) RY*(10) N 1 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 16. (0.00112) RY*( 1) H 2 s( 72.94%)p 0.37( 27.06%) 0.0038 0.8540 -0.0005 -0.5202 0.0014 17. (0.00045) RY*( 2) H 2 s( 26.43%)p 2.78( 73.57%) -0.0017 0.5141 -0.0739 0.8444 0.1311 18. (0.00034) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0010 -0.8661 0.0012 -0.4999 19. (0.00000) RY*( 4) H 2 s( 0.72%)p99.99( 99.28%) 20. (0.00112) RY*( 1) H 3 s( 72.94%)p 0.37( 27.06%) 0.0038 0.8540 -0.0005 -0.5202 -0.0014 21. (0.00045) RY*( 2) H 3 s( 26.43%)p 2.78( 73.57%) -0.0017 0.5141 -0.0739 0.8444 -0.1311 22. (0.00034) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0010 -0.8661 0.0012 0.4999 23. (0.00000) RY*( 4) H 3 s( 0.72%)p99.99( 99.28%) 24. (0.00112) RY*( 1) H 4 s( 72.90%)p 0.37( 27.10%) 0.0038 0.8538 0.0016 -0.5206 0.0000 25. (0.00045) RY*( 2) H 4 s( 26.47%)p 2.78( 73.53%) -0.0017 0.5145 0.1503 0.8442 0.0000 26. (0.00034) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 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( 24.83%)p 3.02( 75.08%)d 0.00( 0.09%) ( 68.83%) -0.8296* 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( 24.83%)p 3.02( 75.08%)d 0.00( 0.09%) ( 68.83%) -0.8296* 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( 24.83%)p 3.02( 75.08%)d 0.00( 0.09%) ( 68.83%) -0.8296* 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 37.2 220.4 34.9 214.2 4.3 -- -- -- 2. BD ( 1) N 1 - H 3 142.8 220.4 145.1 214.2 4.3 -- -- -- 3. BD ( 1) N 1 - H 4 90.0 337.0 90.0 341.2 4.3 -- -- -- 5. LP ( 1) N 1 -- -- 90.0 90.0 -- -- -- -- 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 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 1.99908 -0.60409 2. BD ( 1) N 1 - H 3 1.99908 -0.60409 3. BD ( 1) N 1 - H 4 1.99908 -0.60406 4. CR ( 1) N 1 1.99982 -14.16770 5. LP ( 1) N 1 1.99721 -0.31800 24(v),16(v),20(v),17(v) 21(v),25(v) 6. RY*( 1) N 1 0.00000 1.20856 7. RY*( 2) N 1 0.00000 3.72977 8. RY*( 3) N 1 0.00000 0.77336 9. RY*( 4) N 1 0.00000 0.73759 10. RY*( 5) N 1 0.00000 0.77332 11. RY*( 6) N 1 0.00000 2.29151 12. RY*( 7) N 1 0.00000 2.40809 13. RY*( 8) N 1 0.00000 2.29171 14. RY*( 9) N 1 0.00000 2.16244 15. RY*( 10) N 1 0.00000 2.32614 16. RY*( 1) H 2 0.00112 1.11033 17. RY*( 2) H 2 0.00045 1.85162 18. RY*( 3) H 2 0.00034 2.31952 19. RY*( 4) H 2 0.00000 2.94710 20. RY*( 1) H 3 0.00112 1.11033 21. RY*( 2) H 3 0.00045 1.85162 22. RY*( 3) H 3 0.00034 2.31952 23. RY*( 4) H 3 0.00000 2.94710 24. RY*( 1) H 4 0.00112 1.11102 25. RY*( 2) H 4 0.00045 1.85096 26. RY*( 3) H 4 0.00034 2.31944 27. RY*( 4) H 4 0.00000 2.94689 28. BD*( 1) N 1 - H 2 0.00000 0.48599 29. BD*( 1) N 1 - H 3 0.00000 0.48599 30. BD*( 1) N 1 - H 4 0.00000 0.48583 ------------------------------- Total Lewis 9.99427 ( 99.9427%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00573 ( 0.0573%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 0.00000 1|1|UNPC-CHWS-LAP64|SP|RB3LYP|6-31G(d,p)|H3N1|MS408|05-Dec-2012|0||# r b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity||nh3 vib||0,1|N,0,0. ,0.119497,0.|H,0,-0.468491,-0.278862,0.811289|H,0,-0.468491,-0.278862, -0.811289|H,0,0.936983,-0.278756,0.||Version=EM64W-G09RevC.01|State=1- A'|HF=-56.5577684|RMSD=3.539e-010|Dipole=0.0000066,-0.7275311,0.|Quadr upole=0.6344448,-1.2681592,0.6337144,0.0002008,0.,0.|PG=CS [SG(H1N1),X (H2)]||@ "IF I COULD JUST GET IT ON PAPER" LIFE AND INK, THEY RUN OUT AT THE SAME TIME, OR SO SAID MY OLD FRIEND THE SQUID. -- JIMMY BUFFETT, 1981 Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 05 15:16:46 2012.