Entering Gaussian System, Link 0=g09 Input=/Users/precious/Work/Jobs/go0/nh3_sp_631g_dp.com Output=/Users/precious/Work/Jobs/go0/nh3_sp_631g_dp.log Initial command: /Applications/g09/l1.exe /Users/precious/Work/Jobs/scratch/Gau-17568.inp -scrdir=/Users/precious/Work/Jobs/scratch/ Entering Link 1 = /Applications/g09/l1.exe PID= 17569. 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). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision 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: EM64M-G09RevA.02 11-Jun-2009 26-Sep-2012 ****************************************** %mem=500MB %chk=nh3_sp_631g_dp.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; --------------- nh3_opt_631g_dp --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N -0.74536 1.69456 0.00912 H -0.34793 0.75738 0.00916 H -0.34791 2.16312 0.82076 H -0.34796 2.16317 -0.80253 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.745360 1.694560 0.009123 2 1 0 -0.347930 0.757381 0.009161 3 1 0 -0.347912 2.163117 0.820761 4 1 0 -0.347959 2.163171 -0.802532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017966 0.000000 3 H 1.017972 1.623203 0.000000 4 H 1.017992 1.623296 1.623293 0.000000 Stoichiometry H3N Framework group C1[X(H3N)] Deg. of freedom 6 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 0.000007 -0.000002 -0.119228 2 1 0 -0.481429 -0.804073 0.278194 3 1 0 -0.455716 0.818927 0.278188 4 1 0 0.937092 -0.014840 0.278213 --------------------------------------------------------------------- Rotational constants (GHZ): 293.7476469 293.7135228 190.3065162 Standard basis: 6-31G(d,p) (6D, 7F) There are 30 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 11.8944665647 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 7.50D-01 NAtFMM= 80 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. 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=1020786. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5577685326 A.U. after 10 cycles Convg = 0.1402D-08 -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 -- -14.30568 -0.84466 -0.45030 -0.45029 -0.25317 Alpha virt. eigenvalues -- 0.07985 0.16923 0.16923 0.67850 0.67853 Alpha virt. eigenvalues -- 0.71437 0.87555 0.87556 0.88552 1.13371 Alpha virt. eigenvalues -- 1.41877 1.41880 1.83052 2.09376 2.24216 Alpha virt. eigenvalues -- 2.24223 2.34640 2.34643 2.79253 2.95067 Alpha virt. eigenvalues -- 2.95072 3.19853 3.42892 3.42897 3.90462 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.30568 -0.84466 -0.45030 -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 0.00000 -0.00001 0.47738 -0.03659 0.00000 4 2PY 0.00000 0.00000 0.03659 0.47738 0.00000 5 2PZ 0.00146 0.10802 0.00000 0.00000 0.55314 6 3S 0.00385 0.41233 0.00003 0.00000 -0.35250 7 3PX 0.00000 0.00000 0.22975 -0.01761 0.00000 8 3PY 0.00000 0.00000 0.01761 0.22976 0.00000 9 3PZ -0.00028 0.04823 0.00000 0.00000 0.45262 10 4XX -0.00795 -0.00785 0.01169 -0.00146 -0.00275 11 4YY -0.00795 -0.00785 -0.01169 0.00146 -0.00275 12 4ZZ -0.00810 -0.01070 0.00000 0.00000 0.03761 13 4XY 0.00000 0.00000 -0.00168 -0.01350 0.00000 14 4XZ 0.00000 0.00000 0.02973 -0.00228 0.00000 15 4YZ 0.00000 0.00000 0.00228 0.02973 0.00000 16 2 H 1S 0.00011 0.14704 -0.16316 -0.23052 0.06579 17 2S -0.00042 0.02021 -0.12119 -0.17123 0.06993 18 3PX -0.00012 0.00942 0.00708 -0.00947 0.00217 19 3PY -0.00021 0.01573 -0.00900 -0.00107 0.00362 20 3PZ 0.00007 -0.00522 0.00397 0.00561 0.01563 21 3 H 1S 0.00011 0.14703 -0.11806 0.25656 0.06579 22 2S -0.00042 0.02021 -0.08769 0.19057 0.06993 23 3PX -0.00012 0.00892 0.00896 0.00792 0.00205 24 3PY 0.00021 -0.01602 0.00838 -0.00296 -0.00369 25 3PZ 0.00007 -0.00522 0.00287 -0.00624 0.01563 26 4 H 1S 0.00011 0.14702 0.28121 -0.02604 0.06580 27 2S -0.00042 0.02021 0.20888 -0.01934 0.06994 28 3PX 0.00024 -0.01834 -0.00703 0.00086 -0.00422 29 3PY 0.00000 0.00029 0.00132 0.01304 0.00007 30 3PZ 0.00007 -0.00522 -0.00684 0.00063 0.01563 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 0.00000 2 2S 0.16740 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00001 -0.40294 0.10330 0.00699 -0.34629 4 2PY 0.00001 0.10330 0.40294 -0.34630 -0.00699 5 2PZ 0.19606 0.00000 0.00000 0.00001 0.00004 6 3S 1.81055 0.00010 -0.00005 -0.00001 -0.00005 7 3PX 0.00000 -0.97092 0.24892 -0.02195 1.08755 8 3PY 0.00001 0.24890 0.97090 1.08746 0.02197 9 3PZ 0.47374 0.00000 -0.00001 -0.00002 -0.00004 10 4XX -0.04056 0.00610 -0.00126 0.00799 -0.11775 11 4YY -0.04056 -0.00610 0.00126 -0.00798 0.11772 12 4ZZ -0.03140 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00145 0.00704 0.13595 0.00922 14 4XZ 0.00000 -0.01403 0.00360 0.00174 -0.08629 15 4YZ 0.00000 0.00360 0.01403 -0.08628 -0.00174 16 2 H 1S -0.05315 -0.02933 0.09887 0.65366 0.40943 17 2S -0.91767 -0.46431 1.56451 -0.12761 -0.07982 18 3PX 0.00419 -0.00661 -0.00203 -0.02103 0.04163 19 3PY 0.00699 0.00400 0.00107 0.02080 -0.01976 20 3PZ -0.00265 -0.00153 0.00516 0.01353 0.00848 21 3 H 1S -0.05315 -0.07094 -0.07485 -0.68144 0.36130 22 2S -0.91769 -1.12278 -1.18430 0.13305 -0.07044 23 3PX 0.00396 -0.00506 0.00489 0.01858 0.04369 24 3PY -0.00712 -0.00292 0.00261 0.01875 0.01983 25 3PZ -0.00265 -0.00371 -0.00391 -0.01410 0.00748 26 4 H 1S -0.05317 0.10029 -0.02402 0.02779 -0.77088 27 2S -0.91773 1.58694 -0.38015 -0.00543 0.15046 28 3PX -0.00815 0.00016 0.00009 0.00056 0.00834 29 3PY 0.00013 0.00187 0.00783 0.05408 0.00182 30 3PZ -0.00265 0.00524 -0.00125 0.00057 -0.01596 11 12 13 14 15 V V V V V Eigenvalues -- 0.71437 0.87555 0.87556 0.88552 1.13371 1 1 N 1S -0.01152 -0.00006 0.00002 0.06787 -0.07921 2 2S 0.12800 0.00056 -0.00020 -0.67775 -1.49883 3 2PX -0.00001 0.87418 -0.15296 0.00077 0.00001 4 2PY -0.00001 -0.15297 -0.87418 0.00013 0.00000 5 2PZ -0.96691 0.00008 -0.00002 -0.07971 -0.15966 6 3S 0.16742 -0.00085 0.00031 1.06761 3.94927 7 3PX 0.00004 -1.52608 0.26704 -0.00124 -0.00013 8 3PY 0.00002 0.26703 1.52604 -0.00024 0.00001 9 3PZ 1.13532 0.00004 -0.00002 -0.05476 0.74728 10 4XX 0.08154 -0.14493 0.01832 0.05887 -0.37784 11 4YY 0.08155 0.14485 -0.01829 0.05912 -0.37781 12 4ZZ 0.04337 0.00018 -0.00006 -0.21488 -0.04254 13 4XY 0.00000 -0.02115 -0.16733 0.00003 0.00000 14 4XZ -0.00001 -0.12677 0.02218 -0.00014 0.00003 15 4YZ 0.00000 0.02218 0.12676 -0.00002 0.00000 16 2 H 1S -0.00343 0.16484 -0.43106 0.64659 -0.30286 17 2S -0.20535 -0.56701 1.47958 -0.58712 -0.77978 18 3PX -0.02712 0.00196 0.08211 -0.05753 0.00965 19 3PY -0.04530 -0.06281 0.11178 -0.09614 0.01611 20 3PZ 0.00869 0.02757 -0.07187 -0.01072 0.08699 21 3 H 1S -0.00344 0.29023 0.35906 0.64647 -0.30287 22 2S -0.20536 -0.99726 -1.23153 -0.58667 -0.77977 23 3PX -0.02567 -0.02056 -0.07590 -0.05443 0.00913 24 3PY 0.04614 0.09503 0.08932 0.09788 -0.01640 25 3PZ 0.00869 0.04847 0.05980 -0.01074 0.08699 26 4 H 1S -0.00348 -0.45672 0.07259 0.64584 -0.30281 27 2S -0.20535 1.56571 -0.24858 -0.58487 -0.77970 28 3PX 0.05279 -0.14625 0.02265 0.11181 -0.01878 29 3PY -0.00084 -0.00338 -0.03627 -0.00176 0.00030 30 3PZ 0.00870 -0.07601 0.01206 -0.01085 0.08702 16 17 18 19 20 V V V V V Eigenvalues -- 1.41877 1.41880 1.83052 2.09376 2.24216 1 1 N 1S 0.00000 0.00000 -0.06529 0.00000 0.00001 2 2S 0.00004 -0.00001 -0.65056 0.00000 0.00005 3 2PX -0.01932 0.00055 0.00000 0.00000 -0.15884 4 2PY -0.00054 -0.01931 0.00000 0.00006 0.00264 5 2PZ 0.00002 0.00000 -0.01946 0.00000 0.00000 6 3S -0.00011 0.00002 1.92968 0.00000 -0.00018 7 3PX -0.15540 0.00438 -0.00003 -0.00002 0.69178 8 3PY -0.00439 -0.15540 0.00001 -0.00024 -0.01147 9 3PZ -0.00002 0.00000 0.68219 0.00000 -0.00005 10 4XX -0.35667 0.02706 0.25687 -0.00001 0.38870 11 4YY 0.35674 -0.02706 0.25679 0.00001 -0.38874 12 4ZZ -0.00004 0.00000 -0.87790 0.00000 0.00006 13 4XY 0.03125 0.41186 0.00000 0.00016 -0.01388 14 4XZ 0.51764 -0.01461 0.00001 -0.00001 0.22626 15 4YZ 0.01460 0.51769 0.00000 -0.00011 -0.00376 16 2 H 1S -0.03995 -0.06268 -0.47182 -0.00017 0.26128 17 2S -0.01487 -0.02335 -0.28016 -0.00001 0.00268 18 3PX 0.17060 -0.17132 -0.00338 0.50426 -0.37792 19 3PY -0.16650 0.00167 -0.00558 -0.30177 -0.04825 20 3PZ -0.14508 -0.22751 -0.22798 0.00010 -0.17713 21 3 H 1S -0.03428 0.06595 -0.47182 0.00016 0.26197 22 2S -0.01275 0.02457 -0.28016 0.00002 0.00267 23 3PX 0.19018 0.15516 -0.00320 -0.51356 -0.37631 24 3PY 0.16006 -0.01791 0.00568 -0.28565 0.06084 25 3PZ -0.12451 0.23939 -0.22797 -0.00009 -0.17758 26 4 H 1S 0.07428 -0.00328 -0.47184 0.00002 -0.52314 27 2S 0.02768 -0.00122 -0.28012 0.00000 -0.00525 28 3PX -0.10236 0.00887 0.00652 0.00932 -0.47164 29 3PY 0.01374 0.27465 -0.00010 0.58772 0.00775 30 3PZ 0.26953 -0.01188 -0.22800 -0.00001 0.35473 21 22 23 24 25 V V V V V Eigenvalues -- 2.24223 2.34640 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 0.00001 -0.15527 0.00000 3 2PX -0.00263 0.01953 -0.17463 0.00003 0.00083 4 2PY -0.15881 -0.17462 -0.01953 0.00000 0.03637 5 2PZ 0.00000 0.00000 -0.00001 0.09996 0.00001 6 3S -0.00001 -0.00001 -0.00004 0.40943 0.00002 7 3PX 0.01149 0.00685 -0.06120 0.00000 -0.00848 8 3PY 0.69170 -0.06116 -0.00683 0.00001 -0.37302 9 3PZ -0.00001 -0.00001 0.00001 0.50870 0.00001 10 4XX -0.01203 -0.05515 0.34415 -0.29370 -0.01629 11 4YY 0.01203 0.05516 -0.34422 -0.29379 0.01628 12 4ZZ 0.00000 -0.00001 0.00008 0.76673 0.00002 13 4XY -0.44886 -0.39749 -0.06370 0.00001 -0.75854 14 4XZ 0.00375 -0.06553 0.58599 -0.00010 -0.01287 15 4YZ 0.22620 0.58599 0.06554 0.00002 -0.56636 16 2 H 1S 0.45326 0.27211 0.20719 -0.07339 -0.00726 17 2S 0.00455 -0.21734 -0.16550 -0.12522 -0.13516 18 3PX -0.06166 -0.17474 0.19662 -0.15807 -0.38108 19 3PY -0.43942 0.06867 -0.14511 -0.26408 0.12596 20 3PZ -0.30734 0.46791 0.35630 -0.56272 -0.33642 21 3 H 1S -0.45286 -0.31548 0.13202 -0.07339 0.00720 22 2S -0.00453 0.25200 -0.10546 -0.12522 0.13408 23 3PX 0.04713 0.12051 0.23914 -0.14963 0.39280 24 3PY -0.44107 0.02612 0.15021 0.26893 0.11905 25 3PZ 0.30707 -0.54253 0.22706 -0.56273 0.33373 26 4 H 1S -0.00039 0.04338 -0.33918 -0.07338 0.00005 27 2S -0.00001 -0.03466 0.27098 -0.12527 0.00106 28 3PX -0.00583 0.00971 -0.03781 0.30776 0.01188 29 3PY -0.34547 0.30316 0.03939 -0.00489 0.79272 30 3PZ 0.00028 0.07463 -0.58344 -0.56260 0.00266 26 27 28 29 30 V V V V V Eigenvalues -- 2.95072 3.19853 3.42892 3.42897 3.90462 1 1 N 1S 0.00000 -0.20401 0.00001 0.00001 -0.43094 2 2S 0.00008 0.72562 -0.00008 -0.00004 0.89695 3 2PX -0.03642 0.00000 0.83948 0.04108 0.00005 4 2PY 0.00082 0.00002 -0.04107 0.83950 0.00000 5 2PZ 0.00005 0.41188 -0.00005 -0.00002 -0.39009 6 3S 0.00003 2.02298 -0.00019 -0.00006 2.56983 7 3PX 0.37300 0.00000 0.97940 0.04792 -0.00002 8 3PY -0.00848 0.00003 -0.04791 0.97931 0.00000 9 3PZ 0.00003 0.40231 -0.00005 -0.00001 0.18346 10 4XX -0.65701 -0.11224 0.82253 0.00112 -1.76470 11 4YY 0.65702 -0.11262 -0.82256 -0.00110 -1.76457 12 4ZZ 0.00005 -0.69949 0.00004 0.00001 -1.34710 13 4XY 0.01882 -0.00001 0.00131 -0.94999 -0.00001 14 4XZ 0.56629 -0.00001 0.88878 0.04349 0.00002 15 4YZ -0.01288 0.00003 -0.04347 0.88867 0.00000 16 2 H 1S 0.00411 -0.41672 0.49069 0.91864 0.42438 17 2S 0.07674 -0.45538 0.30501 0.57099 -0.38183 18 3PX -0.56592 -0.34190 0.20460 0.53662 0.22409 19 3PY 0.39674 -0.57119 0.48653 0.81888 0.37433 20 3PZ 0.19114 0.28780 -0.21869 -0.40951 -0.25281 21 3 H 1S 0.00421 -0.41676 0.55028 -0.88419 0.42436 22 2S 0.07860 -0.45541 0.34205 -0.54958 -0.38182 23 3PX -0.57284 -0.32367 0.22237 -0.49680 0.21212 24 3PY -0.37700 0.58177 -0.54688 0.80108 -0.38124 25 3PZ 0.19575 0.28780 -0.24525 0.39415 -0.25280 26 4 H 1S -0.00834 -0.41683 -1.04074 -0.03440 0.42436 27 2S -0.15543 -0.45543 -0.64694 -0.02138 -0.38181 28 3PX 0.10093 0.66573 1.10822 0.03529 -0.43622 29 3PY 0.00386 -0.01055 -0.01476 -0.08481 0.00691 30 3PZ -0.38690 0.28791 0.46393 0.01533 -0.25284 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.06299 2 2S -0.12242 0.39978 3 2PX 0.00000 0.00000 0.45845 4 2PY 0.00000 0.00000 0.00000 0.45847 5 2PZ 0.04429 -0.08928 0.00000 0.00000 0.63526 6 3S -0.21145 0.45689 0.00002 0.00000 -0.30087 7 3PX 0.00000 0.00000 0.22065 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.22066 0.00000 9 3PZ 0.04941 -0.10652 0.00000 0.00000 0.51114 10 4XX -0.01305 -0.00618 0.01127 -0.00054 -0.00476 11 4YY -0.01305 -0.00618 -0.01127 0.00054 -0.00476 12 4ZZ -0.00603 -0.02163 0.00000 0.00000 0.03927 13 4XY 0.00000 0.00000 -0.00062 -0.01301 0.00000 14 4XZ 0.00000 0.00000 0.02856 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.02856 0.00000 16 2 H 1S -0.04860 0.10083 -0.13891 -0.23203 0.10455 17 2S 0.00179 -0.00589 -0.10318 -0.17235 0.08172 18 3PX -0.00369 0.00711 0.00745 -0.00852 0.00443 19 3PY -0.00616 0.01188 -0.00852 -0.00168 0.00740 20 3PZ 0.00462 -0.00939 0.00338 0.00565 0.01617 21 3 H 1S -0.04860 0.10083 -0.13149 0.23631 0.10455 22 2S 0.00179 -0.00589 -0.09767 0.17553 0.08172 23 3PX -0.00349 0.00673 0.00798 0.00821 0.00419 24 3PY 0.00627 -0.01210 0.00821 -0.00221 -0.00754 25 3PZ 0.00462 -0.00939 0.00320 -0.00575 0.01617 26 4 H 1S -0.04860 0.10083 0.27039 -0.00428 0.10456 27 2S 0.00178 -0.00589 0.20084 -0.00318 0.08173 28 3PX 0.00717 -0.01385 -0.00678 0.00031 -0.00863 29 3PY -0.00011 0.00022 0.00031 0.01254 0.00014 30 3PZ 0.00462 -0.00939 -0.00658 0.00010 0.01617 6 7 8 9 10 6 3S 0.58857 7 3PX 0.00001 0.10619 8 3PY 0.00000 0.00000 0.10620 9 3PZ -0.27932 0.00000 0.00000 0.41438 10 4XX -0.00459 0.00542 -0.00026 -0.00324 0.00054 11 4YY -0.00460 -0.00542 0.00026 -0.00324 -0.00001 12 4ZZ -0.03540 0.00000 0.00000 0.03302 0.00009 13 4XY 0.00000 -0.00030 -0.00626 0.00000 0.00000 14 4XZ 0.00000 0.01374 0.00000 0.00000 0.00070 15 4YZ 0.00000 0.00000 0.01374 0.00000 -0.00003 16 2 H 1S 0.07486 -0.06686 -0.11167 0.07374 -0.00581 17 2S -0.03264 -0.04966 -0.08295 0.06525 -0.00303 18 3PX 0.00624 0.00358 -0.00410 0.00287 0.00004 19 3PY 0.01042 -0.00410 -0.00081 0.00479 -0.00047 20 3PZ -0.01532 0.00163 0.00272 0.01365 0.00007 21 3 H 1S 0.07486 -0.06329 0.11374 0.07374 -0.00618 22 2S -0.03264 -0.04701 0.08448 0.06525 -0.00330 23 3PX 0.00591 0.00384 0.00395 0.00272 0.00004 24 3PY -0.01061 0.00395 -0.00106 -0.00488 0.00047 25 3PZ -0.01532 0.00154 -0.00277 0.01365 0.00008 26 4 H 1S 0.07487 0.13014 -0.00206 0.07375 0.00398 27 2S -0.03263 0.09666 -0.00153 0.06526 0.00424 28 3PX -0.01215 -0.00326 0.00015 -0.00559 0.00014 29 3PY 0.00019 0.00015 0.00604 0.00009 -0.00001 30 3PZ -0.01532 -0.00317 0.00005 0.01365 -0.00017 11 12 13 14 15 11 4YY 0.00054 12 4ZZ 0.00009 0.00319 13 4XY 0.00000 0.00000 0.00037 14 4XZ -0.00070 0.00000 -0.00004 0.00178 15 4YZ 0.00003 0.00000 -0.00081 0.00000 0.00178 16 2 H 1S 0.00047 0.00180 0.00677 -0.00865 -0.01445 17 2S 0.00164 0.00483 0.00503 -0.00643 -0.01073 18 3PX -0.00035 -0.00004 0.00023 0.00046 -0.00053 19 3PY -0.00006 -0.00006 0.00006 -0.00053 -0.00010 20 3PZ -0.00008 0.00129 -0.00016 0.00021 0.00035 21 3 H 1S 0.00084 0.00180 -0.00653 -0.00819 0.01472 22 2S 0.00191 0.00483 -0.00485 -0.00608 0.01093 23 3PX -0.00034 -0.00003 -0.00024 0.00050 0.00051 24 3PY 0.00006 0.00006 0.00005 0.00051 -0.00014 25 3PZ -0.00009 0.00129 0.00016 0.00020 -0.00036 26 4 H 1S -0.00932 0.00180 -0.00024 0.01684 -0.00027 27 2S -0.00564 0.00483 -0.00018 0.01251 -0.00020 28 3PX 0.00047 0.00007 0.00000 -0.00042 0.00002 29 3PY 0.00000 0.00000 -0.00036 0.00002 0.00078 30 3PZ 0.00016 0.00129 0.00001 -0.00041 0.00001 16 17 18 19 20 16 2 H 1S 0.21142 17 2S 0.13363 0.09861 18 3PX 0.00511 0.00221 0.00047 19 3PY 0.00853 0.00369 0.00020 0.00069 20 3PZ -0.00336 -0.00091 -0.00008 -0.00013 0.00064 21 3 H 1S -0.02786 -0.04410 -0.00347 0.00668 0.00246 22 2S -0.04410 -0.03341 -0.00416 0.00231 0.00342 23 3PX -0.00368 -0.00424 0.00015 0.00012 0.00013 24 3PY -0.00657 -0.00218 -0.00014 -0.00068 0.00009 25 3PZ 0.00246 0.00342 0.00013 -0.00009 0.00050 26 4 H 1S -0.02787 -0.04410 0.00753 0.00009 0.00246 27 2S -0.04410 -0.03340 0.00401 -0.00258 0.00342 28 3PX -0.00405 0.00008 -0.00048 -0.00048 0.00001 29 3PY -0.00635 -0.00476 -0.00022 -0.00004 0.00016 30 3PZ 0.00246 0.00342 -0.00014 0.00007 0.00050 21 22 23 24 25 21 3 H 1S 0.21141 22 2S 0.13363 0.09861 23 3PX 0.00484 0.00209 0.00045 24 3PY -0.00869 -0.00376 -0.00020 0.00070 25 3PZ -0.00336 -0.00091 -0.00008 0.00014 0.00064 26 4 H 1S -0.02787 -0.04410 0.00752 -0.00033 0.00246 27 2S -0.04410 -0.03341 0.00409 0.00245 0.00342 28 3PX -0.00385 0.00023 -0.00046 0.00050 0.00001 29 3PY 0.00647 0.00476 0.00024 -0.00006 -0.00016 30 3PZ 0.00246 0.00342 -0.00014 -0.00007 0.00050 26 27 28 29 30 26 4 H 1S 0.21141 27 2S 0.13363 0.09861 28 3PX -0.00995 -0.00430 0.00081 29 3PY 0.00016 0.00007 -0.00001 0.00034 30 3PZ -0.00336 -0.00091 0.00016 0.00000 0.00064 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 0.45845 4 2PY 0.00000 0.00000 0.00000 0.45847 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.63526 6 3S -0.03634 0.35432 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11458 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11459 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.26543 10 4XX -0.00066 -0.00393 0.00000 0.00000 0.00000 11 4YY -0.00066 -0.00393 0.00000 0.00000 0.00000 12 4ZZ -0.00030 -0.01376 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 0.02131 0.05944 0.01324 17 2S 0.00014 -0.00249 0.00951 0.02653 0.00622 18 3PX -0.00009 0.00108 0.00021 0.00169 0.00043 19 3PY -0.00025 0.00300 0.00169 0.00031 0.00121 20 3PZ -0.00009 0.00117 0.00033 0.00092 0.00107 21 3 H 1S -0.00165 0.02604 0.01909 0.06166 0.01324 22 2S 0.00014 -0.00249 0.00852 0.02752 0.00622 23 3PX -0.00008 0.00097 0.00033 0.00157 0.00039 24 3PY -0.00026 0.00312 0.00157 0.00043 0.00126 25 3PZ -0.00009 0.00117 0.00030 0.00096 0.00108 26 4 H 1S -0.00165 0.02603 0.08072 0.00002 0.01324 27 2S 0.00014 -0.00249 0.03603 0.00001 0.00622 28 3PX -0.00034 0.00408 0.00205 0.00000 0.00164 29 3PY 0.00000 0.00000 0.00000 0.00185 0.00000 30 3PZ -0.00009 0.00117 0.00125 0.00000 0.00107 6 7 8 9 10 6 3S 0.58857 7 3PX 0.00000 0.10619 8 3PY 0.00000 0.00000 0.10620 9 3PZ 0.00000 0.00000 0.00000 0.41438 10 4XX -0.00308 0.00000 0.00000 0.00000 0.00054 11 4YY -0.00308 0.00000 0.00000 0.00000 0.00000 12 4ZZ -0.02373 0.00000 0.00000 0.00000 0.00003 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 0.01750 0.04881 0.01593 -0.00131 17 2S -0.02293 0.01263 0.03523 0.01370 -0.00120 18 3PX 0.00063 0.00061 0.00049 0.00017 0.00000 19 3PY 0.00176 0.00049 -0.00003 0.00047 -0.00011 20 3PZ 0.00128 0.00010 0.00027 0.00263 -0.00001 21 3 H 1S 0.03036 0.01568 0.05063 0.01593 -0.00134 22 2S -0.02293 0.01132 0.03655 0.01370 -0.00130 23 3PX 0.00056 0.00068 0.00045 0.00015 0.00000 24 3PY 0.00182 0.00045 -0.00004 0.00049 -0.00011 25 3PZ 0.00128 0.00009 0.00028 0.00263 -0.00001 26 4 H 1S 0.03036 0.06629 0.00002 0.01593 0.00181 27 2S -0.02293 0.04785 0.00001 0.01370 0.00188 28 3PX 0.00239 0.00009 0.00000 0.00064 -0.00004 29 3PY 0.00000 0.00000 0.00145 0.00000 0.00000 30 3PZ 0.00128 0.00036 0.00000 0.00263 0.00005 11 12 13 14 15 11 4YY 0.00054 12 4ZZ 0.00003 0.00319 13 4XY 0.00000 0.00000 0.00037 14 4XZ 0.00000 0.00000 0.00000 0.00178 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00178 16 2 H 1S 0.00018 0.00036 0.00161 0.00102 0.00284 17 2S 0.00070 0.00188 0.00025 0.00016 0.00043 18 3PX -0.00010 0.00000 -0.00001 0.00001 0.00009 19 3PY -0.00001 -0.00001 0.00001 0.00009 0.00002 20 3PZ 0.00002 0.00008 0.00003 -0.00002 -0.00005 21 3 H 1S 0.00032 0.00036 0.00150 0.00091 0.00295 22 2S 0.00082 0.00188 0.00023 0.00014 0.00045 23 3PX -0.00009 0.00000 -0.00002 0.00002 0.00009 24 3PY -0.00001 -0.00001 0.00001 0.00009 0.00002 25 3PZ 0.00002 0.00008 0.00003 -0.00001 -0.00005 26 4 H 1S -0.00134 0.00036 0.00000 0.00386 0.00000 27 2S -0.00213 0.00188 0.00000 0.00059 0.00000 28 3PX -0.00006 -0.00002 0.00000 0.00011 0.00000 29 3PY 0.00000 0.00000 -0.00011 0.00000 0.00011 30 3PZ -0.00001 0.00008 0.00000 -0.00006 0.00000 16 17 18 19 20 16 2 H 1S 0.21142 17 2S 0.08797 0.09861 18 3PX 0.00000 0.00000 0.00047 19 3PY 0.00000 0.00000 0.00000 0.00069 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00064 21 3 H 1S -0.00096 -0.00844 0.00000 0.00027 0.00000 22 2S -0.00844 -0.01565 -0.00001 0.00028 0.00000 23 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 24 3PY 0.00027 0.00026 0.00000 0.00004 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00096 -0.00844 0.00027 0.00000 0.00000 27 2S -0.00844 -0.01564 0.00042 -0.00015 0.00000 28 3PX 0.00015 -0.00001 0.00002 0.00001 0.00000 29 3PY 0.00013 0.00028 0.00001 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.21141 22 2S 0.08797 0.09861 23 3PX 0.00000 0.00000 0.00045 24 3PY 0.00000 0.00000 0.00000 0.00070 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00064 26 4 H 1S -0.00096 -0.00844 0.00026 0.00001 0.00000 27 2S -0.00844 -0.01564 0.00042 -0.00015 0.00000 28 3PX 0.00014 -0.00002 0.00002 0.00001 0.00000 29 3PY 0.00014 0.00029 0.00001 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 0.09861 28 3PX 0.00000 0.00000 0.00081 29 3PY 0.00000 0.00000 0.00000 0.00034 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00064 Gross orbital populations: 1 1 1 N 1S 1.99198 2 2S 0.79169 3 2PX 0.75594 4 2PY 0.75595 5 2PZ 0.96721 6 3S 0.90994 7 3PX 0.39489 8 3PY 0.39490 9 3PZ 0.77850 10 4XX -0.00879 11 4YY -0.00880 12 4ZZ -0.02764 13 4XY 0.00389 14 4XZ 0.00869 15 4YZ 0.00869 16 2 H 1S 0.51679 17 2S 0.21969 18 3PX 0.00637 19 3PY 0.00976 20 3PZ 0.00837 21 3 H 1S 0.51679 22 2S 0.21970 23 3PX 0.00618 24 3PY 0.00995 25 3PZ 0.00837 26 4 H 1S 0.51678 27 2S 0.21970 28 3PX 0.01165 29 3PY 0.00449 30 3PZ 0.00837 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.703110 0.337976 0.337975 0.337974 2 H 0.337976 0.487751 -0.032373 -0.032365 3 H 0.337975 -0.032373 0.487754 -0.032366 4 H 0.337974 -0.032365 -0.032366 0.487743 Mulliken atomic charges: 1 1 N -0.717035 2 H 0.239012 3 H 0.239010 4 H 0.239014 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): = 26.2374 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0000 Z= 1.8464 Tot= 1.8464 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1589 YY= -6.1593 ZZ= -8.7225 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8547 YY= 0.8543 ZZ= -1.7090 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.7680 YYY= 0.0365 ZZZ= 1.6140 XYY= -0.7681 XXY= -0.0365 XXZ= 0.8495 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.8494 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.7162 YYYY= -9.7162 ZZZZ= -9.7130 XXXY= 0.0000 XXXZ= 0.3112 YYYX= 0.0000 YYYZ= 0.0148 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.2387 XXZZ= -3.2736 YYZZ= -3.2735 XXYZ= -0.0148 YYXZ= -0.3112 ZZXY= 0.0000 N-N= 1.189446656468D+01 E-N=-1.556684632614D+02 KE= 5.604582128635D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.305680 21.960789 2 O -0.844655 1.812566 3 O -0.450305 1.310098 4 O -0.450291 1.310120 5 O -0.253172 1.629338 6 V 0.079852 1.024145 7 V 0.169225 1.055075 8 V 0.169228 1.055071 9 V 0.678501 1.653209 10 V 0.678530 1.653227 11 V 0.714370 2.707937 12 V 0.875550 2.900613 13 V 0.875556 2.900606 14 V 0.885521 2.592067 15 V 1.133711 2.047998 16 V 1.418775 2.413196 17 V 1.418803 2.413223 18 V 1.830524 2.869841 19 V 2.093764 2.922617 20 V 2.242159 3.247995 21 V 2.242229 3.248046 22 V 2.346397 3.392900 23 V 2.346426 3.392917 24 V 2.792534 3.726732 25 V 2.950668 3.924503 26 V 2.950716 3.924565 27 V 3.198526 5.751741 28 V 3.428924 5.351872 29 V 3.428971 5.351931 30 V 3.904616 8.821227 Total kinetic energy from orbitals= 5.604582128635D+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_opt_631g_dp Storage needed: 2904 in NPA, 3721 in NBO ( 65535888 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) 1.37252 -0.16298 6 N 1 px Ryd( 3p) 0.00158 0.77569 7 N 1 py Val( 2p) 1.37252 -0.16298 8 N 1 py Ryd( 3p) 0.00158 0.77567 9 N 1 pz Val( 2p) 1.83298 -0.21388 10 N 1 pz Ryd( 3p) 0.00520 0.73498 11 N 1 dxy Ryd( 3d) 0.00016 2.41125 12 N 1 dxz Ryd( 3d) 0.00163 2.29434 13 N 1 dyz Ryd( 3d) 0.00163 2.29426 14 N 1 dx2y2 Ryd( 3d) 0.00016 2.41116 15 N 1 dz2 Ryd( 3d) 0.00194 2.07971 16 H 2 S Val( 1S) 0.62250 0.13597 17 H 2 S Ryd( 2S) 0.00093 0.57862 18 H 2 px Ryd( 2p) 0.00039 2.48172 19 H 2 py Ryd( 2p) 0.00048 2.77145 20 H 2 pz Ryd( 2p) 0.00066 2.40556 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) 0.00038 2.46488 24 H 3 py Ryd( 2p) 0.00049 2.78828 25 H 3 pz Ryd( 2p) 0.00066 2.40555 26 H 4 S Val( 1S) 0.62249 0.13594 27 H 4 S Ryd( 2S) 0.00093 0.57863 28 H 4 px Ryd( 2p) 0.00053 2.93315 29 H 4 py Ryd( 2p) 0.00034 2.31994 30 H 4 pz Ryd( 2p) 0.00066 2.40555 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( 24.87%)p 3.02( 75.05%)d 0.00( 0.09%) 0.0001 0.4986 0.0059 0.0000 -0.4189 -0.0142 -0.6997 -0.0237 0.2909 -0.0052 0.0077 -0.0144 -0.0241 -0.0041 0.0013 ( 31.17%) 0.5583* H 2 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 0.0149 0.0248 -0.0072 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 -0.3965 -0.0134 0.7126 0.0242 0.2909 -0.0052 -0.0074 -0.0137 0.0245 -0.0046 0.0013 ( 31.17%) 0.5583* H 3 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 0.0141 -0.0253 -0.0072 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 0.8154 0.0277 -0.0129 -0.0004 0.2910 -0.0052 -0.0003 0.0281 -0.0004 0.0087 0.0014 ( 31.17%) 0.5583* H 4 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 -0.0289 0.0005 -0.0072 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 0.0000 0.0000 0.0000 0.0000 -0.8618 0.0505 0.0000 0.0000 0.0000 0.0000 -0.0310 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( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 10. (0.00000) RY*( 5) N 1 s( 0.03%)p99.99( 99.97%)d 0.01( 0.00%) 11. (0.00000) RY*( 6) N 1 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 12. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 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( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 15. (0.00000) RY*(10) N 1 s( 0.02%)p 4.22( 0.08%)d99.99( 99.90%) 16. (0.00112) RY*( 1) H 2 s( 72.77%)p 0.37( 27.23%) 0.0038 0.8531 -0.0008 -0.0015 0.5218 17. (0.00045) RY*( 2) H 2 s( 26.59%)p 2.76( 73.41%) -0.0017 0.5157 -0.0765 -0.1291 -0.8435 18. (0.00034) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0004 -0.8580 0.5136 -0.0006 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 -0.0008 0.0016 0.5218 21. (0.00045) RY*( 2) H 3 s( 26.59%)p 2.76( 73.41%) -0.0017 0.5157 -0.0724 0.1314 -0.8435 22. (0.00034) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0004 -0.8739 -0.4862 -0.0005 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 0.0017 0.0000 0.5219 25. (0.00045) RY*( 2) H 4 s( 26.61%)p 2.76( 73.39%) -0.0017 0.5158 0.1501 -0.0024 -0.8434 26. (0.00034) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0158 0.9999 -0.0001 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( 24.87%)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 67.0 239.1 71.3 239.1 4.3 -- -- -- 2. BD ( 1) N 1 - H 3 67.0 119.1 71.3 119.1 4.3 -- -- -- 3. BD ( 1) N 1 - H 4 67.0 359.1 71.3 359.1 4.3 -- -- -- 5. LP ( 1) N 1 -- -- 180.0 0.0 -- -- -- -- 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 1.99909 -0.60417 2. BD ( 1) N 1 - H 3 1.99909 -0.60417 3. BD ( 1) N 1 - H 4 1.99909 -0.60416 4. CR ( 1) N 1 1.99982 -14.16768 5. LP ( 1) N 1 1.99721 -0.31756 16(v),20(v),24(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 0.77342 9. RY*( 4) N 1 0.00000 0.77341 10. RY*( 5) N 1 0.00000 0.73750 11. RY*( 6) N 1 0.00000 2.40922 12. RY*( 7) N 1 0.00000 2.29045 13. RY*( 8) N 1 0.00000 2.29059 14. RY*( 9) N 1 0.00000 2.40936 15. RY*( 10) N 1 0.00000 2.08112 16. RY*( 1) H 2 0.00112 1.11323 17. RY*( 2) H 2 0.00045 1.84850 18. RY*( 3) H 2 0.00034 2.31981 19. RY*( 4) H 2 0.00000 2.94719 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 2.31978 27. RY*( 4) H 4 0.00000 2.94712 28. BD*( 1) N 1 - H 2 0.00000 0.48620 29. BD*( 1) N 1 - H 3 0.00000 0.48619 30. BD*( 1) N 1 - H 4 0.00000 0.48616 ------------------------------- 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\GINC-CH-STEVIA\SP\RB3LYP\6-31G(d,p)\H3N1\PRECIOUS\26-Sep-2012\0\\# b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity\\nh3_opt_631g_dp\\0 ,1\N,0,-0.74536,1.69456,0.009123\H,0,-0.34793,0.757381,0.009161\H,0,-0 .347912,2.163117,0.820761\H,0,-0.347959,2.163171,-0.802532\\Version=EM 64M-G09RevA.02\State=1-A\HF=-56.5577685\RMSD=1.402e-09\Dipole=0.726429 8,-0.0000056,0.\Quadrupole=-1.2705966,0.6352332,0.6353634,-0.0000174,0 .0000748,-0.0001327\PG=C01 [X(H3N1)]\\@ THE FIRST MORNING OF CREATION WROTE WHAT THE LAST DAWN OF RECKONING SHALL READ. -- OMAR KHAYYAM 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 Sep 26 17:11:22 2012.