Entering Link 1 = C:\G09W\l1.exe PID= 884. 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 14-Oct-2012 ****************************************** %chk=\\ic.ac.uk\homes\wt1110\3rdyearlab\NH3energy.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 opt. 6-31g dp ----------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: N -0.00001 0. -0.14807 H 0.00003 0.93718 0.24937 H 0.81163 -0.46856 0.24937 H -0.81166 -0.46862 0.24933 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.000005 0.000001 -0.148070 2 1 0 0.000033 0.937175 0.249372 3 1 0 0.811633 -0.468561 0.249373 4 1 0 -0.811660 -0.468615 0.249325 --------------------------------------------------------------------- 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 Symmetry turned off by external request. Stoichiometry H3N Framework group C1[X(H3N)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 293.7475344 293.7134103 190.3065162 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 11.8944651684 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) = -56.5577685599 A.U. after 10 cycles Convg = 0.3791D-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 0.16922 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 -- 2.95071 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 -0.45031 -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 0.00000 0.00001 0.39176 -0.27523 -0.00002 4 2PY 0.00000 0.00000 0.27523 0.39176 -0.00001 5 2PZ 0.00146 0.10802 0.00002 0.00000 0.55314 6 3S 0.00385 0.41233 -0.00003 0.00000 -0.35250 7 3PX 0.00000 0.00000 0.18855 -0.13247 -0.00002 8 3PY 0.00000 0.00000 0.13246 0.18855 -0.00001 9 3PZ -0.00028 0.04823 0.00001 0.00000 0.45262 10 4XX -0.00795 -0.00785 -0.00677 -0.00964 -0.00275 11 4YY -0.00795 -0.00785 0.00677 0.00964 -0.00275 12 4ZZ -0.00810 -0.01070 0.00000 0.00000 0.03761 13 4XY 0.00000 0.00000 -0.01113 0.00782 0.00000 14 4XZ 0.00000 0.00000 0.02440 -0.01714 0.00000 15 4YZ 0.00000 0.00000 0.01714 0.02440 0.00000 16 2 H 1S 0.00011 0.14704 0.16235 0.23109 0.06579 17 2S -0.00042 0.02021 0.12059 0.17165 0.06993 18 3PX 0.00000 0.00000 0.01072 -0.00753 0.00000 19 3PY 0.00024 -0.01834 -0.00407 -0.00579 -0.00422 20 3PZ 0.00007 -0.00522 -0.00395 -0.00562 0.01563 21 3 H 1S 0.00011 0.14703 0.11895 -0.25614 0.06579 22 2S -0.00042 0.02021 0.08835 -0.19026 0.06993 23 3PX 0.00021 -0.01588 0.00336 0.00832 -0.00365 24 3PY -0.00012 0.00917 0.01179 0.00157 0.00211 25 3PZ 0.00007 -0.00522 -0.00289 0.00623 0.01563 26 4 H 1S 0.00011 0.14702 -0.28130 0.02506 0.06580 27 2S -0.00042 0.02021 -0.20894 0.01861 0.06994 28 3PX -0.00021 0.01588 -0.00669 -0.00598 0.00365 29 3PY -0.00012 0.00917 -0.00252 0.01162 0.00211 30 3PZ 0.00007 -0.00522 0.00685 -0.00061 0.01563 6 7 8 9 10 V V V V V Eigenvalues -- 0.07985 0.16922 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 -0.00002 0.40006 0.11397 0.18811 -0.29082 4 2PY -0.00002 0.11398 -0.40005 -0.29083 -0.18811 5 2PZ 0.19606 0.00002 -0.00001 -0.00001 -0.00006 6 3S 1.81055 0.00011 -0.00006 0.00002 0.00005 7 3PX -0.00002 0.96396 0.27462 -0.59072 0.91336 8 3PY -0.00003 0.27464 -0.96395 0.91329 0.59078 9 3PZ 0.47374 0.00006 -0.00002 0.00001 0.00009 10 4XX -0.04056 0.00171 -0.00599 0.09908 0.06411 11 4YY -0.04056 -0.00171 0.00599 -0.09909 -0.06407 12 4ZZ -0.03140 0.00000 0.00000 0.00000 -0.00001 13 4XY 0.00000 0.00692 0.00197 -0.07400 0.11442 14 4XZ 0.00000 0.01393 0.00397 0.04687 -0.07247 15 4YZ 0.00000 0.00397 -0.01393 -0.07246 -0.04687 16 2 H 1S -0.05315 -0.02824 0.09919 -0.64765 -0.41886 17 2S -0.91766 -0.44718 1.56950 0.12644 0.08166 18 3PX 0.00000 0.00775 0.00221 -0.02939 0.04545 19 3PY -0.00815 -0.00004 0.00013 0.00698 0.00453 20 3PZ -0.00265 -0.00148 0.00518 -0.01340 -0.00867 21 3 H 1S -0.05315 -0.07176 -0.07407 0.68660 -0.35138 22 2S -0.91769 -1.13567 -1.17194 -0.13406 0.06851 23 3PX -0.00706 0.00281 -0.00289 0.00591 0.02738 24 3PY 0.00407 0.00506 -0.00481 0.02505 0.03982 25 3PZ -0.00265 -0.00375 -0.00387 0.01421 -0.00728 26 4 H 1S -0.05317 0.10002 -0.02512 -0.03897 0.77040 27 2S -0.91774 1.58269 -0.39748 0.00761 -0.15036 28 3PX 0.00706 0.00087 0.00394 -0.02739 0.00583 29 3PY 0.00408 -0.00177 -0.00675 0.04660 0.00652 30 3PZ -0.00265 0.00522 -0.00131 -0.00081 0.01595 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 0.00059 -0.00024 -0.67775 -1.49883 3 2PX 0.00005 -0.83239 -0.30776 -0.00061 0.00000 4 2PY 0.00004 -0.30776 0.83239 -0.00056 0.00000 5 2PZ -0.96691 0.00004 -0.00002 -0.07971 -0.15967 6 3S 0.16742 -0.00089 0.00037 1.06762 3.94927 7 3PX -0.00007 1.45312 0.53724 0.00098 0.00008 8 3PY -0.00006 0.53727 -1.45310 0.00093 0.00004 9 3PZ 1.13532 0.00012 -0.00003 -0.05476 0.74728 10 4XX 0.08154 -0.05069 0.13701 0.05890 -0.37783 11 4YY 0.08155 0.05060 -0.13697 0.05909 -0.37782 12 4ZZ 0.04337 0.00020 -0.00008 -0.21488 -0.04254 13 4XY 0.00000 -0.15817 -0.05849 -0.00011 -0.00001 14 4XZ 0.00001 0.12070 0.04463 0.00013 -0.00004 15 4YZ 0.00001 0.04463 -0.12071 0.00010 -0.00002 16 2 H 1S -0.00342 0.15960 -0.43299 0.64662 -0.30286 17 2S -0.20535 -0.54908 1.48629 -0.58721 -0.77978 18 3PX 0.00000 -0.03410 -0.01262 -0.00002 -0.00001 19 3PY 0.05280 0.05121 -0.13870 0.11205 -0.01878 20 3PZ 0.00869 0.02670 -0.07220 -0.01071 0.08699 21 3 H 1S -0.00344 0.29452 0.35555 0.64647 -0.30287 22 2S -0.20536 -1.01203 -1.21942 -0.58666 -0.77977 23 3PX 0.04572 0.06778 0.11020 0.09698 -0.01627 24 3PY -0.02640 -0.07143 -0.03679 -0.05603 0.00938 25 3PZ 0.00869 0.04919 0.05921 -0.01074 0.08699 26 4 H 1S -0.00348 -0.45584 0.07813 0.64581 -0.30281 27 2S -0.20535 1.56262 -0.26748 -0.58479 -0.77970 28 3PX -0.04572 0.12329 -0.03955 -0.09683 0.01626 29 3PY -0.02640 0.07826 0.01854 -0.05591 0.00939 30 3PZ 0.00869 -0.07585 0.01298 -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 0.00000 -0.65056 0.00000 -0.00005 3 2PX -0.01633 0.01034 0.00000 -0.00003 -0.13774 4 2PY -0.01034 -0.01632 0.00001 0.00006 -0.07916 5 2PZ -0.00002 0.00000 -0.01946 0.00000 -0.00001 6 3S 0.00012 -0.00001 1.92968 0.00000 0.00018 7 3PX -0.13135 0.08315 0.00000 0.00010 0.59986 8 3PY -0.08315 -0.13135 0.00000 -0.00021 0.34476 9 3PZ 0.00001 0.00000 0.68219 0.00000 0.00008 10 4XX 0.19128 0.30226 0.25685 0.00013 -0.19378 11 4YY -0.19139 -0.30224 0.25681 -0.00013 0.19380 12 4ZZ 0.00008 -0.00001 -0.87790 0.00000 -0.00004 13 4XY 0.34899 -0.22094 0.00004 -0.00007 -0.38936 14 4XZ 0.43756 -0.27701 0.00005 0.00005 0.19618 15 4YZ 0.27700 0.43757 0.00003 -0.00010 0.11274 16 2 H 1S 0.03975 0.06281 -0.47182 0.00018 -0.26073 17 2S 0.01479 0.02340 -0.28016 0.00001 -0.00268 18 3PX 0.23237 -0.14710 0.00005 0.58766 -0.29969 19 3PY -0.05495 -0.08675 0.00653 0.00010 -0.23502 20 3PZ 0.14435 0.22797 -0.22798 -0.00008 0.17674 21 3 H 1S 0.03450 -0.06584 -0.47182 -0.00016 -0.26252 22 2S 0.01283 -0.02453 -0.28016 -0.00002 -0.00268 23 3PX 0.08049 0.14260 0.00568 -0.29390 -0.35446 24 3PY 0.23480 0.06511 -0.00323 -0.50888 -0.14066 25 3PZ 0.12530 -0.23898 -0.22797 0.00007 0.17794 26 4 H 1S -0.07429 0.00303 -0.47184 -0.00002 0.52314 27 2S -0.02768 0.00113 -0.28012 0.00000 0.00525 28 3PX -0.09443 -0.13377 -0.00564 -0.29389 -0.40884 29 3PY -0.04157 0.24007 -0.00326 0.50905 -0.23524 30 3PZ -0.26957 0.01100 -0.22801 0.00001 -0.35475 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 0.07915 0.10723 -0.13920 -0.00003 -0.01805 4 2PY -0.13771 -0.13919 -0.10724 -0.00002 0.03159 5 2PZ 0.00000 0.00000 0.00000 0.09996 -0.00001 6 3S 0.00002 0.00001 0.00005 0.40943 -0.00002 7 3PX -0.34471 0.03757 -0.04879 -0.00002 0.18515 8 3PY 0.59980 -0.04874 -0.03757 -0.00002 -0.32393 9 3PZ 0.00001 0.00001 -0.00001 0.50870 -0.00002 10 4XX -0.33718 -0.27616 -0.21275 -0.29374 -0.57052 11 4YY 0.33718 0.27615 0.21277 -0.29375 0.57053 12 4ZZ 0.00000 0.00000 -0.00003 0.76673 -0.00002 13 4XY 0.22377 0.24566 -0.31887 0.00005 0.37654 14 4XZ -0.11274 -0.35986 0.46708 0.00004 0.28110 15 4YZ 0.19616 0.46711 0.35986 0.00001 -0.49180 16 2 H 1S -0.45357 -0.27094 -0.20872 -0.07339 0.00725 17 2S -0.00455 0.21640 0.16672 -0.12522 0.13496 18 3PX 0.17243 -0.18654 0.24221 0.00000 -0.39343 19 3PY -0.40899 -0.03070 -0.02368 0.30778 -0.08756 20 3PZ 0.30756 -0.46590 -0.35891 -0.56271 0.33592 21 3 H 1S 0.45254 0.31622 -0.13024 -0.07340 -0.00721 22 2S 0.00452 -0.25259 0.10404 -0.12522 -0.13428 23 3PX 0.26658 0.08923 0.12854 0.26655 0.27512 24 3PY -0.35439 0.08289 0.25219 -0.15387 0.30235 25 3PZ -0.30685 0.54380 -0.22399 -0.56273 -0.33421 26 4 H 1S 0.00103 -0.04529 0.33893 -0.07338 -0.00003 27 2S 0.00002 0.03618 -0.27078 -0.12527 -0.00067 28 3PX 0.17195 -0.14709 -0.05353 -0.26655 -0.39677 29 3PY -0.29969 0.26501 0.01586 -0.15387 0.68639 30 3PZ -0.00071 -0.07791 0.58301 -0.56262 -0.00167 26 27 28 29 30 V V V V V Eigenvalues -- 2.95071 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 0.03162 -0.00001 0.74103 -0.39659 -0.00002 4 2PY 0.01808 -0.00003 0.39659 0.74105 -0.00002 5 2PZ 0.00006 0.41188 0.00009 0.00002 -0.39009 6 3S 0.00003 2.02298 0.00018 0.00006 2.56983 7 3PX -0.32392 0.00000 0.86454 -0.46264 0.00001 8 3PY -0.18514 -0.00004 0.46269 0.86447 0.00000 9 3PZ 0.00001 0.40231 0.00010 0.00001 0.18346 10 4XX -0.32609 -0.11233 -0.38815 -0.72534 -1.76466 11 4YY 0.32615 -0.11253 0.38811 0.72533 -1.76461 12 4ZZ 0.00000 -0.69949 0.00004 -0.00002 -1.34710 13 4XY -0.65884 0.00018 -0.83746 0.44825 -0.00007 14 4XZ -0.49180 0.00005 0.78451 -0.41984 -0.00004 15 4YZ -0.28110 -0.00001 0.41986 0.78450 -0.00002 16 2 H 1S 0.00413 -0.41672 -0.49146 -0.91823 0.42438 17 2S 0.07708 -0.45538 -0.30549 -0.57074 -0.38183 18 3PX 0.68834 -0.00005 -0.07434 0.03984 0.00002 19 3PY -0.04994 0.66569 0.52336 0.97779 -0.43628 20 3PZ 0.19202 0.28781 0.21904 0.40934 -0.25282 21 3 H 1S 0.00419 -0.41676 -0.54953 0.88465 0.42436 22 2S 0.07825 -0.45541 -0.34159 0.54987 -0.38182 23 3PX 0.29854 0.57652 0.47098 -0.83810 -0.37781 24 3PY 0.61848 -0.33291 -0.35464 0.43245 0.21815 25 3PZ 0.19493 0.28782 0.24494 -0.39438 -0.25281 26 4 H 1S -0.00834 -0.41683 1.04077 0.03352 0.42436 27 2S -0.15543 -0.45543 0.64696 0.02083 -0.38181 28 3PX -0.08561 -0.57663 0.95851 0.07303 0.37784 29 3PY -0.05340 -0.33290 0.55654 -0.05511 0.21814 30 3PZ -0.38691 0.28788 -0.46389 -0.01493 -0.25282 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 0.45846 4 2PY 0.00000 0.00000 -0.00001 0.45846 5 2PZ 0.04429 -0.08928 -0.00001 0.00000 0.63526 6 3S -0.21145 0.45689 0.00000 0.00000 -0.30087 7 3PX 0.00000 0.00000 0.22065 0.00000 -0.00001 8 3PY 0.00000 0.00000 0.00000 0.22065 -0.00001 9 3PZ 0.04941 -0.10652 -0.00001 -0.00001 0.51114 10 4XX -0.01305 -0.00618 0.00000 -0.01128 -0.00476 11 4YY -0.01305 -0.00618 0.00000 0.01128 -0.00476 12 4ZZ -0.00603 -0.02163 0.00000 0.00000 0.03927 13 4XY 0.00000 0.00000 -0.01303 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.02855 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.02856 0.00000 16 2 H 1S -0.04860 0.10083 0.00000 0.27043 0.10456 17 2S 0.00179 -0.00589 -0.00001 0.20087 0.08173 18 3PX 0.00000 0.00000 0.01255 0.00000 0.00000 19 3PY 0.00717 -0.01385 0.00000 -0.00678 -0.00863 20 3PZ 0.00462 -0.00939 0.00000 -0.00658 0.01617 21 3 H 1S -0.04860 0.10083 0.23420 -0.13522 0.10456 22 2S 0.00179 -0.00589 0.17396 -0.10044 0.08173 23 3PX 0.00621 -0.01199 -0.00195 0.00837 -0.00747 24 3PY -0.00359 0.00692 0.00837 0.00772 0.00431 25 3PZ 0.00462 -0.00939 -0.00570 0.00329 0.01617 26 4 H 1S -0.04860 0.10083 -0.23420 -0.13522 0.10454 27 2S 0.00178 -0.00589 -0.17396 -0.10043 0.08172 28 3PX -0.00621 0.01199 -0.00195 -0.00837 0.00747 29 3PY -0.00359 0.00693 -0.00837 0.00772 0.00431 30 3PZ 0.00462 -0.00939 0.00570 0.00329 0.01617 6 7 8 9 10 6 3S 0.58857 7 3PX 0.00000 0.10620 8 3PY 0.00000 0.00000 0.10620 9 3PZ -0.27932 -0.00001 -0.00001 0.41438 10 4XX -0.00459 0.00000 -0.00543 -0.00324 0.00054 11 4YY -0.00459 0.00000 0.00543 -0.00324 -0.00001 12 4ZZ -0.03540 0.00000 0.00000 0.03302 0.00009 13 4XY 0.00000 -0.00627 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.01374 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.01374 0.00000 -0.00070 16 2 H 1S 0.07486 0.00000 0.13015 0.07374 -0.00933 17 2S -0.03264 -0.00001 0.09668 0.06525 -0.00564 18 3PX 0.00000 0.00604 0.00000 0.00000 0.00000 19 3PY -0.01215 0.00000 -0.00326 -0.00559 0.00047 20 3PZ -0.01532 0.00000 -0.00317 0.01365 0.00016 21 3 H 1S 0.07486 0.11272 -0.06508 0.07374 0.00066 22 2S -0.03264 0.08372 -0.04834 0.06525 0.00178 23 3PX -0.01052 -0.00094 0.00403 -0.00484 0.00006 24 3PY 0.00607 0.00403 0.00371 0.00279 -0.00034 25 3PZ -0.01532 -0.00274 0.00158 0.01365 -0.00009 26 4 H 1S 0.07487 -0.11272 -0.06508 0.07374 0.00066 27 2S -0.03263 -0.08372 -0.04834 0.06526 0.00178 28 3PX 0.01052 -0.00094 -0.00403 0.00484 -0.00006 29 3PY 0.00607 -0.00403 0.00371 0.00279 -0.00034 30 3PZ -0.01532 0.00274 0.00158 0.01365 -0.00009 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 0.00000 0.00000 -0.00081 0.00178 15 4YZ 0.00070 0.00000 0.00000 0.00000 0.00178 16 2 H 1S 0.00398 0.00180 0.00000 0.00000 0.01684 17 2S 0.00425 0.00483 0.00000 0.00000 0.01251 18 3PX 0.00000 0.00000 -0.00036 0.00078 0.00000 19 3PY 0.00014 0.00007 0.00000 0.00000 -0.00042 20 3PZ -0.00017 0.00129 0.00000 0.00000 -0.00041 21 3 H 1S -0.00600 0.00180 -0.00665 0.01459 -0.00842 22 2S -0.00317 0.00483 -0.00494 0.01084 -0.00626 23 3PX 0.00047 0.00006 0.00006 -0.00012 0.00052 24 3PY 0.00004 -0.00004 -0.00024 0.00052 0.00048 25 3PZ 0.00008 0.00129 0.00016 -0.00035 0.00020 26 4 H 1S -0.00600 0.00180 0.00665 -0.01459 -0.00842 27 2S -0.00317 0.00483 0.00494 -0.01083 -0.00626 28 3PX -0.00047 -0.00006 0.00006 -0.00012 -0.00052 29 3PY 0.00004 -0.00004 0.00024 -0.00052 0.00048 30 3PZ 0.00008 0.00129 -0.00016 0.00035 0.00020 16 17 18 19 20 16 2 H 1S 0.21142 17 2S 0.13363 0.09861 18 3PX 0.00000 0.00000 0.00034 19 3PY -0.00995 -0.00430 0.00000 0.00081 20 3PZ -0.00336 -0.00091 0.00000 0.00016 0.00064 21 3 H 1S -0.02786 -0.04410 0.00641 -0.00395 0.00246 22 2S -0.04410 -0.03341 0.00476 0.00015 0.00342 23 3PX -0.00021 0.00251 -0.00005 0.00049 -0.00007 24 3PY 0.00753 0.00405 0.00023 -0.00047 -0.00014 25 3PZ 0.00246 0.00342 -0.00016 0.00001 0.00050 26 4 H 1S -0.02787 -0.04410 -0.00641 -0.00395 0.00246 27 2S -0.04410 -0.03341 -0.00476 0.00015 0.00342 28 3PX 0.00021 -0.00251 -0.00005 -0.00049 0.00007 29 3PY 0.00753 0.00405 -0.00023 -0.00047 -0.00014 30 3PZ 0.00246 0.00342 0.00016 0.00001 0.00050 21 22 23 24 25 21 3 H 1S 0.21141 22 2S 0.13363 0.09861 23 3PX -0.00861 -0.00373 0.00069 24 3PY 0.00497 0.00215 -0.00020 0.00046 25 3PZ -0.00336 -0.00091 0.00014 -0.00008 0.00064 26 4 H 1S -0.02787 -0.04410 -0.00662 -0.00358 0.00246 27 2S -0.04410 -0.03341 -0.00225 -0.00420 0.00342 28 3PX 0.00662 0.00225 -0.00068 0.00013 -0.00009 29 3PY -0.00358 -0.00420 -0.00013 0.00015 0.00013 30 3PZ 0.00246 0.00342 0.00009 0.00013 0.00050 26 27 28 29 30 26 4 H 1S 0.21141 27 2S 0.13363 0.09861 28 3PX 0.00861 0.00373 0.00069 29 3PY 0.00497 0.00215 0.00020 0.00046 30 3PZ -0.00336 -0.00091 -0.00014 -0.00008 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 0.45846 4 2PY 0.00000 0.00000 0.00000 0.45846 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 0.11458 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 0.00000 0.08075 0.01324 17 2S 0.00014 -0.00249 0.00000 0.03604 0.00622 18 3PX 0.00000 0.00000 0.00185 0.00000 0.00000 19 3PY -0.00034 0.00408 0.00000 0.00205 0.00164 20 3PZ -0.00009 0.00117 0.00000 0.00125 0.00107 21 3 H 1S -0.00165 0.02604 0.06056 0.02019 0.01324 22 2S 0.00014 -0.00249 0.02703 0.00901 0.00622 23 3PX -0.00026 0.00306 0.00037 0.00163 0.00123 24 3PY -0.00009 0.00102 0.00163 0.00027 0.00041 25 3PZ -0.00009 0.00117 0.00094 0.00031 0.00107 26 4 H 1S -0.00165 0.02603 0.06056 0.02019 0.01324 27 2S 0.00014 -0.00249 0.02703 0.00901 0.00622 28 3PX -0.00026 0.00306 0.00037 0.00163 0.00123 29 3PY -0.00009 0.00102 0.00163 0.00027 0.00041 30 3PZ -0.00009 0.00117 0.00094 0.00031 0.00108 6 7 8 9 10 6 3S 0.58857 7 3PX 0.00000 0.10620 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 0.00000 0.06631 0.01593 -0.00134 17 2S -0.02294 0.00000 0.04786 0.01370 -0.00213 18 3PX 0.00000 0.00145 0.00000 0.00000 0.00000 19 3PY 0.00239 0.00000 0.00009 0.00064 -0.00006 20 3PZ 0.00128 0.00000 0.00036 0.00263 -0.00001 21 3 H 1S 0.03036 0.04973 0.01658 0.01593 0.00025 22 2S -0.02293 0.03590 0.01197 0.01370 0.00076 23 3PX 0.00179 -0.00004 0.00047 0.00048 -0.00001 24 3PY 0.00060 0.00047 0.00065 0.00016 -0.00009 25 3PZ 0.00128 0.00027 0.00009 0.00263 0.00002 26 4 H 1S 0.03036 0.04973 0.01658 0.01593 0.00025 27 2S -0.02293 0.03590 0.01197 0.01370 0.00076 28 3PX 0.00179 -0.00004 0.00047 0.00048 -0.00001 29 3PY 0.00060 0.00047 0.00065 0.00016 -0.00009 30 3PZ 0.00128 0.00027 0.00009 0.00263 0.00002 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 0.00181 0.00036 0.00000 0.00000 0.00386 17 2S 0.00188 0.00188 0.00000 0.00000 0.00059 18 3PX 0.00000 0.00000 -0.00011 0.00011 0.00000 19 3PY -0.00004 -0.00002 0.00000 0.00000 0.00011 20 3PZ 0.00005 0.00008 0.00000 0.00000 -0.00006 21 3 H 1S -0.00133 0.00036 0.00156 0.00290 0.00097 22 2S -0.00125 0.00188 0.00024 0.00044 0.00015 23 3PX -0.00011 -0.00001 0.00001 0.00002 0.00009 24 3PY 0.00000 0.00000 -0.00002 0.00009 0.00002 25 3PZ -0.00001 0.00008 0.00003 -0.00005 -0.00002 26 4 H 1S -0.00133 0.00036 0.00156 0.00290 0.00097 27 2S -0.00125 0.00188 0.00024 0.00044 0.00015 28 3PX -0.00011 -0.00001 0.00001 0.00002 0.00009 29 3PY 0.00000 0.00000 -0.00002 0.00009 0.00002 30 3PZ -0.00001 0.00008 0.00003 -0.00005 -0.00002 16 17 18 19 20 16 2 H 1S 0.21142 17 2S 0.08797 0.09861 18 3PX 0.00000 0.00000 0.00034 19 3PY 0.00000 0.00000 0.00000 0.00081 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00064 21 3 H 1S -0.00096 -0.00844 0.00013 0.00014 0.00000 22 2S -0.00844 -0.01565 0.00028 -0.00002 0.00000 23 3PX 0.00000 -0.00015 0.00000 0.00001 0.00000 24 3PY 0.00027 0.00042 0.00001 0.00002 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00096 -0.00844 0.00013 0.00014 0.00000 27 2S -0.00844 -0.01564 0.00028 -0.00002 0.00000 28 3PX 0.00000 -0.00015 0.00000 0.00001 0.00000 29 3PY 0.00027 0.00042 0.00001 0.00002 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 0.00069 24 3PY 0.00000 0.00000 0.00000 0.00046 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00064 26 4 H 1S -0.00096 -0.00844 0.00027 0.00000 0.00000 27 2S -0.00844 -0.01564 0.00027 0.00000 0.00000 28 3PX 0.00027 0.00027 0.00004 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 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 0.00069 29 3PY 0.00000 0.00000 0.00000 0.00046 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 -0.00879 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 0.00448 19 3PY 0.01165 20 3PZ 0.00837 21 3 H 1S 0.51679 22 2S 0.21970 23 3PX 0.00986 24 3PY 0.00627 25 3PZ 0.00837 26 4 H 1S 0.51678 27 2S 0.21971 28 3PX 0.00986 29 3PY 0.00627 30 3PZ 0.00837 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.703110 0.337976 0.337975 0.337975 2 H 0.337976 0.487751 -0.032373 -0.032365 3 H 0.337975 -0.032373 0.487754 -0.032366 4 H 0.337975 -0.032365 -0.032366 0.487743 Mulliken atomic charges: 1 1 N -0.717035 2 H 0.239012 3 H 0.239010 4 H 0.239013 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): = 26.3463 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.8464 Tot= 1.8464 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1590 YY= -6.1591 ZZ= -8.8291 XY= 0.0002 XZ= 0.0001 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8901 YY= 0.8899 ZZ= -1.7800 XY= 0.0002 XZ= 0.0001 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.7689 ZZZ= 2.3733 XYY= 0.0000 XXY= -0.7689 XXZ= 1.0271 XZZ= 0.0001 YZZ= 0.0000 YYZ= 1.0271 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.7162 YYYY= -9.7161 ZZZZ= -9.9429 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.2894 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.2387 XXZZ= -3.3277 YYZZ= -3.3277 XXYZ= -0.2894 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.189446516843D+01 E-N=-1.556684602854D+02 KE= 5.604582094493D+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 1.310097 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 2.900612 13 V 0.875556 2.900605 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 1.830523 2.869841 19 V 2.093764 2.922617 20 V 2.242159 3.247996 21 V 2.242229 3.248045 22 V 2.346396 3.392900 23 V 2.346426 3.392916 24 V 2.792534 3.726733 25 V 2.950668 3.924503 26 V 2.950715 3.924565 27 V 3.198526 5.751740 28 V 3.428924 5.351872 29 V 3.428971 5.351930 30 V 3.904615 8.821228 Total kinetic energy from orbitals= 5.604582094493D+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. 6-31g dp 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) 1.37252 -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 0.77568 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 2.41120 12 N 1 dxz Ryd( 3d) 0.00163 2.29430 13 N 1 dyz Ryd( 3d) 0.00163 2.29430 14 N 1 dx2y2 Ryd( 3d) 0.00016 2.41121 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) 0.00034 2.31981 19 H 2 py Ryd( 2p) 0.00053 2.93334 20 H 2 pz Ryd( 2p) 0.00066 2.40557 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) 0.00048 2.77997 24 H 3 py Ryd( 2p) 0.00039 2.47317 25 H 3 pz Ryd( 2p) 0.00066 2.40557 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) 0.00048 2.77994 29 H 4 py Ryd( 2p) 0.00039 2.47317 30 H 4 pz Ryd( 2p) 0.00066 2.40552 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 0.0000 0.0000 0.8155 0.0277 0.2910 -0.0052 0.0000 0.0000 0.0281 -0.0087 0.0013 ( 31.17%) 0.5583* H 2 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 0.0000 -0.0289 -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 0.7062 0.0240 -0.4078 -0.0138 0.2910 -0.0052 -0.0076 0.0243 -0.0140 0.0044 0.0013 ( 31.17%) 0.5583* H 3 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 -0.0250 0.0145 -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 -0.7062 -0.0239 -0.4078 -0.0138 0.2909 -0.0052 0.0076 -0.0243 -0.0140 0.0044 0.0013 ( 31.17%) 0.5583* H 4 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 0.0250 0.0145 -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 -0.0001 0.0017 0.5218 17. (0.00045) RY*( 2) H 2 s( 26.59%)p 2.76( 73.41%) -0.0017 0.5157 -0.0007 0.1501 -0.8435 18. (0.00034) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0004 1.0000 0.0001 -0.0005 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 0.0014 -0.0009 0.5218 21. (0.00045) RY*( 2) H 3 s( 26.59%)p 2.76( 73.41%) -0.0017 0.5157 0.1297 -0.0756 -0.8435 22. (0.00034) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0004 0.5000 0.8660 -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 -0.0015 -0.0009 0.5219 25. (0.00045) RY*( 2) H 4 s( 26.61%)p 2.76( 73.39%) -0.0017 0.5158 -0.1300 -0.0750 -0.8435 26. (0.00034) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 0.8660 0.0000 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( 24.87%)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 90.0 71.3 90.0 4.3 -- -- -- 2. BD ( 1) N 1 - H 3 67.0 330.0 71.3 330.0 4.3 -- -- -- 3. BD ( 1) N 1 - H 4 67.0 210.0 71.3 210.0 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 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 0.77342 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 2.40917 12. RY*( 7) N 1 0.00000 2.29063 13. RY*( 8) N 1 0.00000 2.29040 14. RY*( 9) N 1 0.00000 2.40940 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 1.84851 18. RY*( 3) H 2 0.00034 2.31981 19. RY*( 4) H 2 0.00000 2.94718 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 1.11347 25. RY*( 2) H 4 0.00045 1.84827 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|UNPC-CHWS-LAP85|SP|RB3LYP|6-31G(d,p)|H3N1|WT1110|14-Oct-2012|0||# b3lyp/6-31g(d,p) nosymm pop=(nbo,full) geom=connectivity||nh3 opt. 6-3 1g dp||0,1|N,0,-0.000005,0.000001,-0.14807|H,0,0.000033,0.937175,0.249 372|H,0,0.811633,-0.468561,0.249373|H,0,-0.81166,-0.468615,0.249325||V ersion=EM64W-G09RevC.01|HF=-56.5577686|RMSD=3.791e-010|Dipole=-0.00000 02,-0.0000033,0.7264302|Quadrupole=0.661757,0.6616296,-1.3233866,0.000 1319,0.000073,0.0000437|PG=C01 [X(H3N1)]||@ WHAT THE SLIME CONTAINS, THE GLOWING REVEALS BY THE FLAME'S BRIGHT HUE WHEN YOU IGNITE IT. -- LEONARD THURNEYSSER, 1531-1596 DESCRIBING HIS FLAME PHOTOLYSIS ANALYTIC METHOD Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sun Oct 14 21:35:07 2012.