Entering Link 1 = C:\G09W\l1.exe PID= 2272. 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 01-Mar-2013 ****************************************** %chk=C:\Users\NF710\Documents\3rdyearlab\Module2\NH3NFMO.chk ---------------------------------------------------------- # b3lyp/6-31g(d,p) nosymm pop=(nbo,full) geom=connectivity ---------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1,7; 99/5=1,9=1/99; ------ NH3 MO ------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: N 4.14525 -0.36853 0. H 4.54269 0.10004 -0.81176 H 4.54269 0.10004 0.81176 H 4.54266 -1.30584 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 4.145252 -0.368526 0.000000 2 1 0 4.542691 0.100041 -0.811756 3 1 0 4.542691 0.100041 0.811756 4 1 0 4.542662 -1.305840 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.018067 0.000000 3 H 1.018067 1.623512 0.000000 4 H 1.018083 1.623407 1.623407 0.000000 Symmetry turned off by external request. Stoichiometry H3N Framework group CS[SG(HN),X(H2)] Deg. of freedom 4 Full point group CS NOp 2 Rotational constants (GHZ): 293.6995765 293.6603605 190.2648735 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 11.8933345917 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) = -56.5577685282 A.U. after 10 cycles Convg = 0.3790D-09 -V/T = 2.0091 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.30571 -0.84461 -0.45029 -0.45026 -0.25316 Alpha virt. eigenvalues -- 0.07983 0.16919 0.16920 0.67852 0.67855 Alpha virt. eigenvalues -- 0.71437 0.87550 0.87551 0.88540 1.13367 Alpha virt. eigenvalues -- 1.41878 1.41882 1.83049 2.09368 2.24200 Alpha virt. eigenvalues -- 2.24207 2.34628 2.34636 2.79234 2.95051 Alpha virt. eigenvalues -- 2.95054 3.19828 3.42878 3.42881 3.90456 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.30571 -0.84461 -0.45029 -0.45026 -0.25316 1 1 N 1S 0.99274 -0.20027 0.00000 -0.00001 0.07652 2 2S 0.03460 0.41532 0.00000 0.00001 -0.16189 3 2PX 0.00146 0.10800 0.00000 0.00001 0.55314 4 2PY 0.00000 -0.00001 0.00000 0.47877 -0.00001 5 2PZ 0.00000 0.00000 0.47876 0.00000 0.00000 6 3S 0.00385 0.41237 0.00000 0.00002 -0.35249 7 3PX -0.00028 0.04823 0.00000 0.00001 0.45262 8 3PY 0.00000 0.00000 0.00000 0.23045 -0.00001 9 3PZ 0.00000 0.00000 0.23043 0.00000 0.00000 10 4XX -0.00810 -0.01070 0.00000 0.00000 0.03760 11 4YY -0.00795 -0.00785 0.00000 -0.01178 -0.00275 12 4ZZ -0.00795 -0.00785 0.00000 0.01178 -0.00275 13 4XY 0.00000 0.00000 0.00000 0.02982 0.00000 14 4XZ 0.00000 0.00000 0.02982 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.01360 0.00000 0.00000 16 2 H 1S 0.00011 0.14701 -0.24458 0.14120 0.06580 17 2S -0.00042 0.02021 -0.18168 0.10490 0.06995 18 3PX 0.00007 -0.00522 0.00595 -0.00344 0.01563 19 3PY 0.00012 -0.00917 0.00874 0.00806 -0.00211 20 3PZ -0.00021 0.01588 -0.00204 0.00874 0.00365 21 3 H 1S 0.00011 0.14701 0.24458 0.14120 0.06580 22 2S -0.00042 0.02021 0.18168 0.10490 0.06995 23 3PX 0.00007 -0.00522 -0.00595 -0.00344 0.01563 24 3PY 0.00012 -0.00917 -0.00874 0.00806 -0.00211 25 3PZ 0.00021 -0.01588 -0.00204 -0.00874 -0.00365 26 4 H 1S 0.00011 0.14701 0.00000 -0.28241 0.06579 27 2S -0.00042 0.02021 0.00000 -0.20981 0.06995 28 3PX 0.00007 -0.00522 0.00000 0.00687 0.01563 29 3PY -0.00024 0.01834 0.00000 -0.00708 0.00422 30 3PZ 0.00000 0.00000 0.01310 0.00000 0.00000 6 7 8 9 10 V V V V V Eigenvalues -- 0.07983 0.16919 0.16920 0.67852 0.67855 1 1 N 1S -0.12779 0.00000 0.00000 -0.00001 0.00000 2 2S 0.16743 0.00001 0.00000 -0.00001 0.00000 3 2PX 0.19609 0.00001 0.00000 -0.00005 0.00000 4 2PY -0.00002 0.41600 0.00000 -0.34633 0.00000 5 2PZ 0.00000 0.00000 0.41600 0.00000 -0.34633 6 3S 1.81026 0.00004 0.00000 0.00008 0.00000 7 3PX 0.47370 0.00004 0.00000 0.00011 0.00000 8 3PY -0.00006 1.00218 0.00000 1.08736 0.00000 9 3PZ 0.00000 0.00000 1.00225 0.00000 1.08761 10 4XX -0.03140 0.00000 0.00000 0.00000 0.00000 11 4YY -0.04055 0.00623 0.00000 0.11802 0.00000 12 4ZZ -0.04056 -0.00624 0.00000 -0.11805 0.00000 13 4XY 0.00000 0.01448 0.00000 -0.08630 0.00000 14 4XZ 0.00000 0.00000 0.01448 0.00000 -0.08632 15 4YZ 0.00000 0.00000 -0.00720 0.00000 -0.13628 16 2 H 1S -0.05319 -0.05159 0.08932 -0.38576 0.66803 17 2S -0.91760 -0.81581 1.41305 0.07552 -0.13049 18 3PX -0.00265 -0.00269 0.00467 -0.00798 0.01383 19 3PY -0.00407 0.00601 0.00355 0.04268 0.01984 20 3PZ 0.00706 0.00355 0.00191 0.01984 0.01980 21 3 H 1S -0.05319 -0.05159 -0.08932 -0.38576 -0.66803 22 2S -0.91760 -0.81581 -1.41305 0.07552 0.13049 23 3PX -0.00265 -0.00269 -0.00467 -0.00798 -0.01383 24 3PY -0.00407 0.00601 -0.00355 0.04268 -0.01984 25 3PZ -0.00706 -0.00355 0.00191 -0.01984 0.01980 26 4 H 1S -0.05318 0.10317 0.00000 0.77131 0.00000 27 2S -0.91759 1.63158 0.00000 -0.15094 0.00000 28 3PX -0.00265 0.00539 0.00000 0.01596 0.00000 29 3PY 0.00815 -0.00014 0.00000 0.00834 0.00000 30 3PZ 0.00000 0.00000 0.00806 0.00000 0.05414 11 12 13 14 15 V V V V V Eigenvalues -- 0.71437 0.87550 0.87551 0.88540 1.13367 1 1 N 1S -0.01151 -0.00002 0.00000 0.06787 -0.07920 2 2S 0.12793 0.00021 0.00000 -0.67763 -1.49886 3 2PX -0.96694 -0.00001 0.00000 -0.07959 -0.15967 4 2PY 0.00005 -0.88751 0.00000 -0.00026 0.00002 5 2PZ 0.00000 0.00000 -0.88750 0.00000 0.00000 6 3S 0.16741 -0.00036 0.00000 1.06744 3.94891 7 3PX 1.13527 0.00005 0.00000 -0.05489 0.74716 8 3PY -0.00010 1.54924 0.00000 0.00058 -0.00016 9 3PZ 0.00000 0.00000 1.54928 0.00000 0.00000 10 4XX 0.04334 0.00006 0.00000 -0.21484 -0.04259 11 4YY 0.08153 -0.14602 0.00000 0.05892 -0.37780 12 4ZZ 0.08155 0.14599 0.00000 0.05904 -0.37784 13 4XY 0.00000 0.12862 0.00000 0.00001 0.00005 14 4XZ 0.00000 0.00000 0.12866 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.16858 0.00000 0.00000 16 2 H 1S -0.00334 0.23076 -0.40000 0.64636 -0.30277 17 2S -0.20538 -0.79216 1.37238 -0.58646 -0.77966 18 3PX 0.00870 0.03847 -0.06664 -0.01077 0.08700 19 3PY 0.02639 0.00970 -0.07976 0.05596 -0.00937 20 3PZ -0.04572 -0.07974 0.10185 -0.09694 0.01625 21 3 H 1S -0.00334 0.23076 0.40000 0.64636 -0.30277 22 2S -0.20538 -0.79216 -1.37238 -0.58646 -0.77966 23 3PX 0.00870 0.03847 0.06664 -0.01077 0.08700 24 3PY 0.02639 0.00970 0.07976 0.05596 -0.00937 25 3PZ 0.04572 0.07974 0.10185 0.09694 -0.01625 26 4 H 1S -0.00338 -0.46204 0.00000 0.64629 -0.30287 27 2S -0.20540 1.58486 0.00000 -0.58575 -0.77962 28 3PX 0.00870 -0.07693 0.00000 -0.01079 0.08697 29 3PY -0.05279 0.14792 0.00000 -0.11186 0.01874 30 3PZ 0.00000 0.00000 -0.03633 0.00000 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 1.41878 1.41882 1.83049 2.09368 2.24200 1 1 N 1S 0.00000 0.00001 -0.06526 0.00000 0.00000 2 2S 0.00000 0.00007 -0.65050 0.00000 0.00000 3 2PX 0.00000 0.00002 -0.01954 0.00000 0.00000 4 2PY 0.00000 -0.01929 0.00002 0.00000 0.00000 5 2PZ -0.01929 0.00000 0.00000 -0.00008 -0.15903 6 3S 0.00000 -0.00018 1.92910 0.00000 0.00000 7 3PX 0.00000 -0.00002 0.68203 0.00000 0.00000 8 3PY 0.00000 -0.15547 -0.00006 0.00000 0.00000 9 3PZ -0.15548 0.00000 0.00000 0.00035 0.69184 10 4XX 0.00000 -0.00006 -0.87792 0.00000 0.00000 11 4YY 0.00000 0.35775 0.25682 0.00000 0.00000 12 4ZZ 0.00000 -0.35765 0.25689 0.00000 0.00000 13 4XY 0.00000 0.51796 0.00000 0.00000 0.00000 14 4XZ 0.51787 0.00000 0.00000 0.00018 0.22650 15 4YZ -0.41310 0.00000 0.00000 0.00026 0.44919 16 2 H 1S -0.06438 0.03720 -0.47171 0.00026 0.45317 17 2S -0.02399 0.01388 -0.28002 0.00001 0.00447 18 3PX -0.23367 0.13490 -0.22802 -0.00014 -0.30699 19 3PY 0.16357 0.18059 0.00322 -0.50893 0.05485 20 3PZ -0.00826 0.16350 -0.00568 -0.29400 -0.44000 21 3 H 1S 0.06438 0.03720 -0.47171 -0.00026 -0.45317 22 2S 0.02399 0.01388 -0.28002 -0.00001 -0.00447 23 3PX 0.23367 0.13490 -0.22802 0.00014 0.30699 24 3PY -0.16357 0.18059 0.00322 0.50893 -0.05485 25 3PZ -0.00826 -0.16350 0.00568 -0.29400 -0.44000 26 4 H 1S 0.00000 -0.07431 -0.47171 0.00000 0.00000 27 2S 0.00000 -0.02767 -0.28002 0.00000 0.00000 28 3PX 0.00000 -0.26989 -0.22797 0.00000 0.00000 29 3PY 0.00000 -0.10269 -0.00651 0.00000 0.00000 30 3PZ 0.27501 0.00000 0.00000 0.58758 -0.34587 21 22 23 24 25 V V V V V Eigenvalues -- 2.24207 2.34628 2.34636 2.79234 2.95051 1 1 N 1S 0.00000 0.00000 0.00000 0.00258 0.00001 2 2S 0.00003 -0.00001 0.00000 -0.15523 -0.00010 3 2PX 0.00000 0.00001 0.00000 0.09985 -0.00012 4 2PY -0.15903 -0.17560 0.00000 0.00004 0.03635 5 2PZ 0.00000 0.00000 -0.17565 0.00000 0.00000 6 3S -0.00007 0.00006 0.00000 0.40937 -0.00016 7 3PX 0.00000 0.00004 0.00000 0.50865 -0.00013 8 3PY 0.69165 -0.06202 0.00000 -0.00008 -0.37312 9 3PZ 0.00000 0.00000 -0.06193 0.00000 0.00000 10 4XX 0.00004 0.00008 0.00000 0.76657 -0.00019 11 4YY -0.38910 -0.34838 0.00000 -0.29384 -0.65695 12 4ZZ 0.38905 0.34828 0.00000 -0.29357 0.65701 13 4XY 0.22651 0.58945 0.00000 -0.00022 -0.56646 14 4XZ 0.00000 0.00000 0.58952 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.40226 0.00000 0.00000 16 2 H 1S -0.26162 -0.17083 0.29590 -0.07334 0.00422 17 2S -0.00248 0.13660 -0.23661 -0.12524 0.07781 18 3PX 0.17717 -0.29420 0.50949 -0.56257 0.19351 19 3PY -0.37710 0.21981 0.14921 0.15400 0.56926 20 3PZ 0.05464 0.14911 0.04751 -0.26648 0.38711 21 3 H 1S -0.26162 -0.17083 -0.29590 -0.07334 0.00422 22 2S -0.00248 0.13660 0.23661 -0.12524 0.07781 23 3PX 0.17717 -0.29420 -0.50949 -0.56257 0.19351 24 3PY -0.37710 0.21981 -0.14921 0.15400 0.56926 25 3PZ -0.05464 -0.14911 0.04751 0.26648 -0.38711 26 4 H 1S 0.52328 0.34161 0.00000 -0.07337 -0.00835 27 2S 0.00501 -0.27322 0.00000 -0.12520 -0.15538 28 3PX -0.35439 0.58830 0.00000 -0.56278 -0.38678 29 3PY -0.47170 -0.03858 0.00000 -0.30771 -0.10068 30 3PZ 0.00000 0.00000 0.30580 0.00000 0.00000 26 27 28 29 30 V V V V V Eigenvalues -- 2.95054 3.19828 3.42878 3.42881 3.90456 1 1 N 1S 0.00000 -0.20401 0.00000 -0.00003 -0.43092 2 2S 0.00000 0.72514 0.00000 0.00017 0.89736 3 2PX 0.00000 0.41170 0.00000 0.00006 -0.38988 4 2PY 0.00000 -0.00011 0.00000 0.84008 0.00000 5 2PZ 0.03646 0.00000 0.84018 0.00000 0.00000 6 3S 0.00000 2.02289 0.00000 0.00020 2.56954 7 3PX 0.00000 0.40230 0.00000 0.00003 0.18341 8 3PY 0.00000 -0.00024 0.00000 0.98043 -0.00003 9 3PZ -0.37306 0.00000 0.98058 0.00000 0.00000 10 4XX 0.00000 -0.69951 0.00000 -0.00009 -1.34709 11 4YY 0.00000 -0.11244 0.00000 -0.82283 -1.76440 12 4ZZ 0.00000 -0.11218 0.00000 0.82268 -1.76468 13 4XY 0.00000 -0.00022 0.00000 0.88954 -0.00001 14 4XZ -0.56635 0.00000 0.88975 0.00000 0.00000 15 4YZ 0.75878 0.00000 0.94973 0.00000 0.00000 16 2 H 1S -0.00723 -0.41661 0.90161 -0.52055 0.42421 17 2S -0.13456 -0.45535 0.56058 -0.32367 -0.38174 18 3PX -0.33504 0.28783 -0.40192 0.23214 -0.25276 19 3PY 0.38696 0.33291 -0.51658 0.21400 -0.21811 20 3PZ 0.12260 -0.57644 0.81067 -0.51671 0.37776 21 3 H 1S 0.00723 -0.41661 -0.90161 -0.52055 0.42421 22 2S 0.13456 -0.45535 -0.56058 -0.32367 -0.38174 23 3PX 0.33504 0.28783 0.40192 0.23214 -0.25276 24 3PY -0.38696 0.33291 0.51658 0.21400 -0.21811 25 3PZ 0.12260 0.57644 0.81067 0.51671 -0.37776 26 4 H 1S 0.00000 -0.41675 0.00000 1.04101 0.42409 27 2S 0.00000 -0.45549 0.00000 0.64722 -0.38173 28 3PX 0.00000 0.28776 0.00000 -0.46410 -0.25267 29 3PY 0.00000 -0.66585 0.00000 1.10886 0.43615 30 3PZ 0.79273 0.00000 -0.08437 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.06299 2 2S -0.12243 0.39980 3 2PX 0.04429 -0.08928 0.63525 4 2PY 0.00000 0.00001 0.00000 0.45843 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.45843 6 3S -0.21146 0.45693 -0.30087 0.00002 0.00000 7 3PX 0.04941 -0.10651 0.51114 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.22066 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.22064 10 4XX -0.00603 -0.02163 0.03926 0.00000 0.00000 11 4YY -0.01305 -0.00618 -0.00476 -0.01128 0.00000 12 4ZZ -0.01306 -0.00618 -0.00476 0.01128 0.00000 13 4XY 0.00000 0.00000 0.00000 0.02855 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.02855 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.01302 16 2 H 1S -0.04860 0.10082 0.10456 0.13520 -0.23419 17 2S 0.00179 -0.00589 0.08176 0.10044 -0.17396 18 3PX 0.00462 -0.00939 0.01617 -0.00329 0.00570 19 3PY 0.00359 -0.00692 -0.00431 0.00772 0.00837 20 3PZ -0.00621 0.01199 0.00747 0.00837 -0.00195 21 3 H 1S -0.04860 0.10082 0.10456 0.13520 0.23419 22 2S 0.00179 -0.00589 0.08176 0.10044 0.17396 23 3PX 0.00462 -0.00939 0.01617 -0.00329 -0.00570 24 3PY 0.00359 -0.00692 -0.00431 0.00772 -0.00837 25 3PZ 0.00621 -0.01199 -0.00747 -0.00837 -0.00195 26 4 H 1S -0.04859 0.10081 0.10454 -0.27042 0.00000 27 2S 0.00179 -0.00589 0.08174 -0.20090 0.00000 28 3PX 0.00461 -0.00939 0.01617 0.00658 0.00000 29 3PY -0.00717 0.01385 0.00862 -0.00678 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.01255 6 7 8 9 10 6 3S 0.58863 7 3PX -0.27932 0.41438 8 3PY 0.00001 0.00000 0.10621 9 3PZ 0.00000 0.00000 0.00000 0.10620 10 4XX -0.03540 0.03301 0.00000 0.00000 0.00319 11 4YY -0.00459 -0.00324 -0.00543 0.00000 0.00009 12 4ZZ -0.00459 -0.00324 0.00543 0.00000 0.00009 13 4XY 0.00000 0.00000 0.01374 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.01374 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00627 0.00000 16 2 H 1S 0.07486 0.07375 0.06508 -0.11272 0.00180 17 2S -0.03265 0.06528 0.04835 -0.08373 0.00484 18 3PX -0.01532 0.01365 -0.00158 0.00274 0.00129 19 3PY -0.00607 -0.00279 0.00371 0.00403 0.00004 20 3PZ 0.01052 0.00484 0.00403 -0.00094 -0.00006 21 3 H 1S 0.07486 0.07375 0.06508 0.11272 0.00180 22 2S -0.03265 0.06528 0.04835 0.08373 0.00484 23 3PX -0.01532 0.01365 -0.00158 -0.00274 0.00129 24 3PY -0.00607 -0.00279 0.00371 -0.00403 0.00004 25 3PZ -0.01052 -0.00484 -0.00403 -0.00094 0.00006 26 4 H 1S 0.07485 0.07374 -0.13017 0.00000 0.00180 27 2S -0.03265 0.06527 -0.09670 0.00000 0.00483 28 3PX -0.01532 0.01365 0.00317 0.00000 0.00129 29 3PY 0.01215 0.00559 -0.00327 0.00000 -0.00007 30 3PZ 0.00000 0.00000 0.00000 0.00604 0.00000 11 12 13 14 15 11 4YY 0.00054 12 4ZZ -0.00001 0.00054 13 4XY -0.00070 0.00070 0.00178 14 4XZ 0.00000 0.00000 0.00000 0.00178 15 4YZ 0.00000 0.00000 0.00000 0.00081 0.00037 16 2 H 1S -0.00600 0.00066 0.00842 -0.01459 -0.00665 17 2S -0.00317 0.00178 0.00625 -0.01083 -0.00494 18 3PX 0.00008 -0.00009 -0.00020 0.00035 0.00016 19 3PY -0.00004 0.00034 0.00048 0.00052 0.00024 20 3PZ -0.00047 -0.00006 0.00052 -0.00012 -0.00006 21 3 H 1S -0.00600 0.00066 0.00842 0.01459 0.00665 22 2S -0.00317 0.00178 0.00625 0.01083 0.00494 23 3PX 0.00008 -0.00009 -0.00020 -0.00035 -0.00016 24 3PY -0.00004 0.00034 0.00048 -0.00052 -0.00024 25 3PZ 0.00047 0.00006 -0.00052 -0.00012 -0.00006 26 4 H 1S 0.00398 -0.00932 -0.01684 0.00000 0.00000 27 2S 0.00425 -0.00564 -0.01251 0.00000 0.00000 28 3PX -0.00017 0.00016 0.00041 0.00000 0.00000 29 3PY -0.00014 -0.00047 -0.00042 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00078 0.00036 16 17 18 19 20 16 2 H 1S 0.21140 17 2S 0.13364 0.09862 18 3PX -0.00336 -0.00091 0.00064 19 3PY -0.00497 -0.00215 0.00008 0.00046 20 3PZ 0.00862 0.00373 -0.00014 -0.00020 0.00069 21 3 H 1S -0.02788 -0.04410 0.00246 0.00358 0.00662 22 2S -0.04410 -0.03340 0.00342 0.00420 0.00225 23 3PX 0.00246 0.00342 0.00050 -0.00013 -0.00009 24 3PY 0.00358 0.00420 -0.00013 0.00015 -0.00013 25 3PZ -0.00662 -0.00225 0.00009 0.00013 -0.00068 26 4 H 1S -0.02787 -0.04410 0.00246 -0.00752 0.00021 27 2S -0.04410 -0.03341 0.00342 -0.00405 -0.00251 28 3PX 0.00246 0.00342 0.00050 0.00014 0.00007 29 3PY 0.00395 -0.00015 -0.00001 -0.00047 0.00049 30 3PZ -0.00641 -0.00476 0.00016 0.00023 -0.00005 21 22 23 24 25 21 3 H 1S 0.21140 22 2S 0.13364 0.09862 23 3PX -0.00336 -0.00091 0.00064 24 3PY -0.00497 -0.00215 0.00008 0.00046 25 3PZ -0.00862 -0.00373 0.00014 0.00020 0.00069 26 4 H 1S -0.02787 -0.04410 0.00246 -0.00752 -0.00021 27 2S -0.04410 -0.03341 0.00342 -0.00405 0.00251 28 3PX 0.00246 0.00342 0.00050 0.00014 -0.00007 29 3PY 0.00395 -0.00015 -0.00001 -0.00047 -0.00049 30 3PZ 0.00641 0.00476 -0.00016 -0.00023 -0.00005 26 27 28 29 30 26 4 H 1S 0.21140 27 2S 0.13365 0.09864 28 3PX -0.00336 -0.00091 0.00064 29 3PY 0.00995 0.00430 -0.00016 0.00081 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 2.06299 2 2S -0.02721 0.39980 3 2PX 0.00000 0.00000 0.63525 4 2PY 0.00000 0.00000 0.00000 0.45843 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.45843 6 3S -0.03634 0.35435 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.26543 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 0.11458 10 4XX -0.00030 -0.01376 0.00000 0.00000 0.00000 11 4YY -0.00066 -0.00393 0.00000 0.00000 0.00000 12 4ZZ -0.00066 -0.00393 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 0.02603 0.01324 0.02018 0.06055 17 2S 0.00014 -0.00249 0.00622 0.00901 0.02703 18 3PX -0.00009 0.00117 0.00107 0.00031 0.00094 19 3PY -0.00009 0.00102 0.00041 0.00027 0.00163 20 3PZ -0.00026 0.00306 0.00123 0.00163 0.00037 21 3 H 1S -0.00165 0.02603 0.01324 0.02018 0.06055 22 2S 0.00014 -0.00249 0.00622 0.00901 0.02703 23 3PX -0.00009 0.00117 0.00107 0.00031 0.00094 24 3PY -0.00009 0.00102 0.00041 0.00027 0.00163 25 3PZ -0.00026 0.00306 0.00123 0.00163 0.00037 26 4 H 1S -0.00165 0.02602 0.01323 0.08073 0.00000 27 2S 0.00014 -0.00249 0.00622 0.03604 0.00000 28 3PX -0.00009 0.00117 0.00107 0.00125 0.00000 29 3PY -0.00034 0.00408 0.00164 0.00205 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00185 6 7 8 9 10 6 3S 0.58863 7 3PX 0.00000 0.41438 8 3PY 0.00000 0.00000 0.10621 9 3PZ 0.00000 0.00000 0.00000 0.10620 10 4XX -0.02373 0.00000 0.00000 0.00000 0.00319 11 4YY -0.00308 0.00000 0.00000 0.00000 0.00003 12 4ZZ -0.00308 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 0.01593 0.01657 0.04973 0.00036 17 2S -0.02294 0.01370 0.01197 0.03590 0.00188 18 3PX 0.00128 0.00263 0.00009 0.00027 0.00008 19 3PY 0.00060 0.00016 0.00065 0.00047 0.00000 20 3PZ 0.00179 0.00048 0.00047 -0.00004 -0.00001 21 3 H 1S 0.03036 0.01593 0.01657 0.04973 0.00036 22 2S -0.02294 0.01370 0.01197 0.03590 0.00188 23 3PX 0.00128 0.00263 0.00009 0.00027 0.00008 24 3PY 0.00060 0.00016 0.00065 0.00047 0.00000 25 3PZ 0.00179 0.00048 0.00047 -0.00004 -0.00001 26 4 H 1S 0.03035 0.01593 0.06632 0.00000 0.00036 27 2S -0.02294 0.01370 0.04788 0.00000 0.00188 28 3PX 0.00128 0.00263 0.00036 0.00000 0.00008 29 3PY 0.00239 0.00064 0.00009 0.00000 -0.00002 30 3PZ 0.00000 0.00000 0.00000 0.00145 0.00000 11 12 13 14 15 11 4YY 0.00054 12 4ZZ 0.00000 0.00054 13 4XY 0.00000 0.00000 0.00178 14 4XZ 0.00000 0.00000 0.00000 0.00178 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00037 16 2 H 1S -0.00133 0.00025 0.00097 0.00290 0.00156 17 2S -0.00125 0.00076 0.00015 0.00044 0.00024 18 3PX -0.00001 0.00002 -0.00002 -0.00005 0.00003 19 3PY 0.00000 -0.00009 0.00002 0.00009 -0.00002 20 3PZ -0.00011 -0.00001 0.00009 0.00002 0.00001 21 3 H 1S -0.00133 0.00025 0.00097 0.00290 0.00156 22 2S -0.00125 0.00076 0.00015 0.00044 0.00024 23 3PX -0.00001 0.00002 -0.00002 -0.00005 0.00003 24 3PY 0.00000 -0.00009 0.00002 0.00009 -0.00002 25 3PZ -0.00011 -0.00001 0.00009 0.00002 0.00001 26 4 H 1S 0.00182 -0.00134 0.00386 0.00000 0.00000 27 2S 0.00188 -0.00213 0.00059 0.00000 0.00000 28 3PX 0.00005 -0.00001 -0.00006 0.00000 0.00000 29 3PY -0.00004 -0.00006 0.00011 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 0.21140 17 2S 0.08797 0.09862 18 3PX 0.00000 0.00000 0.00064 19 3PY 0.00000 0.00000 0.00000 0.00046 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00069 21 3 H 1S -0.00096 -0.00844 0.00000 0.00000 0.00027 22 2S -0.00844 -0.01564 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 0.00000 0.00027 0.00000 27 2S -0.00844 -0.01564 0.00000 0.00042 -0.00015 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00014 -0.00002 0.00000 0.00002 0.00001 30 3PZ 0.00013 0.00028 0.00000 0.00001 0.00000 21 22 23 24 25 21 3 H 1S 0.21140 22 2S 0.08797 0.09862 23 3PX 0.00000 0.00000 0.00064 24 3PY 0.00000 0.00000 0.00000 0.00046 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00069 26 4 H 1S -0.00096 -0.00844 0.00000 0.00027 0.00000 27 2S -0.00844 -0.01564 0.00000 0.00042 -0.00015 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00014 -0.00002 0.00000 0.00002 0.00001 30 3PZ 0.00013 0.00028 0.00000 0.00001 0.00000 26 27 28 29 30 26 4 H 1S 0.21140 27 2S 0.08798 0.09864 28 3PX 0.00000 0.00000 0.00064 29 3PY 0.00000 0.00000 0.00000 0.00081 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00034 Gross orbital populations: 1 1 1 N 1S 1.99198 2 2S 0.79170 3 2PX 0.96720 4 2PY 0.75589 5 2PZ 0.75589 6 3S 0.90999 7 3PX 0.77851 8 3PY 0.39493 9 3PZ 0.39491 10 4XX -0.02764 11 4YY -0.00879 12 4ZZ -0.00879 13 4XY 0.00868 14 4XZ 0.00869 15 4YZ 0.00389 16 2 H 1S 0.51675 17 2S 0.21974 18 3PX 0.00837 19 3PY 0.00627 20 3PZ 0.00986 21 3 H 1S 0.51675 22 2S 0.21974 23 3PX 0.00837 24 3PY 0.00627 25 3PZ 0.00986 26 4 H 1S 0.51674 27 2S 0.21976 28 3PX 0.00837 29 3PY 0.01165 30 3PZ 0.00448 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.703203 0.337946 0.337946 0.337940 2 H 0.337946 0.487759 -0.032355 -0.032365 3 H 0.337946 -0.032355 0.487759 -0.032365 4 H 0.337940 -0.032365 -0.032365 0.487787 Mulliken atomic charges: 1 1 N -0.717035 2 H 0.239016 3 H 0.239016 4 H 0.239003 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): = 668.8092 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8463 Y= -0.0001 Z= 0.0000 Tot= 1.8463 Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.0239 YY= -6.1592 ZZ= -6.1587 XY= -0.6811 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.7885 YY= -4.3945 ZZ= -4.3941 XY= -0.6811 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.2546 YYY= 6.0405 ZZZ= 0.0000 XYY= -25.1655 XXY= -2.5913 XXZ= 0.0000 XZZ= -25.4142 YZZ= 3.0390 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -361.2503 YYYY= -13.6028 ZZZZ= -9.7173 XXXY= 3.3993 XXXZ= 0.0000 YYYX= 24.4165 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -107.0847 XXZZ= -108.0295 YYZZ= -4.6427 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 12.9581 N-N= 1.189333459174D+01 E-N=-1.556659548889D+02 KE= 5.604536075862D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.305706 21.960796 2 O -0.844611 1.812534 3 O -0.450290 1.310012 4 O -0.450258 1.310016 5 O -0.253164 1.629322 6 V 0.079829 1.024246 7 V 0.169193 1.055184 8 V 0.169200 1.055153 9 V 0.678516 1.653240 10 V 0.678554 1.653255 11 V 0.714369 2.708026 12 V 0.875497 2.900560 13 V 0.875507 2.900598 14 V 0.885404 2.591767 15 V 1.133672 2.047971 16 V 1.418778 2.413158 17 V 1.418823 2.413201 18 V 1.830492 2.869774 19 V 2.093676 2.922492 20 V 2.242004 3.247977 21 V 2.242070 3.248099 22 V 2.346280 3.392514 23 V 2.346361 3.392661 24 V 2.792342 3.726471 25 V 2.950505 3.924322 26 V 2.950543 3.924384 27 V 3.198280 5.750867 28 V 3.428784 5.351317 29 V 3.428805 5.351176 30 V 3.904558 8.821359 Total kinetic energy from orbitals= 5.604536075862D+01 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: NH3 MO Storage needed: 2904 in NPA, 3721 in NBO ( 33554320 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99982 -14.16814 2 N 1 S Val( 2S) 1.53309 -0.57741 3 N 1 S Ryd( 3S) 0.00043 1.20820 4 N 1 S Ryd( 4S) 0.00000 3.73008 5 N 1 px Val( 2p) 1.83297 -0.21388 6 N 1 px Ryd( 3p) 0.00520 0.73498 7 N 1 py Val( 2p) 1.37252 -0.16301 8 N 1 py Ryd( 3p) 0.00158 0.77569 9 N 1 pz Val( 2p) 1.37251 -0.16300 10 N 1 pz Ryd( 3p) 0.00158 0.77571 11 N 1 dxy Ryd( 3d) 0.00163 2.29407 12 N 1 dxz Ryd( 3d) 0.00163 2.29423 13 N 1 dyz Ryd( 3d) 0.00016 2.41105 14 N 1 dx2y2 Ryd( 3d) 0.00149 2.16250 15 N 1 dz2 Ryd( 3d) 0.00060 2.32835 16 H 2 S Val( 1S) 0.62248 0.13588 17 H 2 S Ryd( 2S) 0.00093 0.57867 18 H 2 px Ryd( 2p) 0.00066 2.40545 19 H 2 py Ryd( 2p) 0.00039 2.47304 20 H 2 pz Ryd( 2p) 0.00048 2.77985 21 H 3 S Val( 1S) 0.62248 0.13588 22 H 3 S Ryd( 2S) 0.00093 0.57867 23 H 3 px Ryd( 2p) 0.00066 2.40545 24 H 3 py Ryd( 2p) 0.00039 2.47304 25 H 3 pz Ryd( 2p) 0.00048 2.77985 26 H 4 S Val( 1S) 0.62248 0.13586 27 H 4 S Ryd( 2S) 0.00093 0.57869 28 H 4 px Ryd( 2p) 0.00066 2.40540 29 H 4 py Ryd( 2p) 0.00053 2.93316 30 H 4 pz Ryd( 2p) 0.00034 2.31972 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -1.12520 1.99982 6.11110 0.01428 8.12520 H 2 0.37507 0.00000 0.62248 0.00246 0.62493 H 3 0.37507 0.00000 0.62248 0.00246 0.62493 H 4 0.37506 0.00000 0.62248 0.00246 0.62494 ======================================================================= * Total * 0.00000 1.99982 7.97853 0.02165 10.00000 Natural Population -------------------------------------------------------- Core 1.99982 ( 99.9908% of 2) Valence 7.97853 ( 99.7316% of 8) Natural Minimal Basis 9.97835 ( 99.7835% of 10) Natural Rydberg Basis 0.02165 ( 0.2165% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.53)2p( 4.58)3p( 0.01)3d( 0.01) H 2 1S( 0.62) H 3 1S( 0.62) H 4 1S( 0.62) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 9.99429 0.00571 1 3 0 1 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99982 ( 99.991% of 2) Valence Lewis 7.99447 ( 99.931% of 8) ================== ============================ Total Lewis 9.99429 ( 99.943% of 10) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 10) Rydberg non-Lewis 0.00571 ( 0.057% of 10) ================== ============================ Total non-Lewis 0.00571 ( 0.057% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99909) BD ( 1) N 1 - H 2 ( 68.83%) 0.8297* N 1 s( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%) 0.0001 0.4986 0.0059 0.0000 0.2910 -0.0052 0.4077 0.0138 -0.7062 -0.0239 0.0140 -0.0243 -0.0076 0.0033 0.0031 ( 31.17%) 0.5583* H 2 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 -0.0072 -0.0145 0.0250 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 0.2910 -0.0052 0.4077 0.0138 0.7062 0.0239 0.0140 0.0243 0.0076 0.0033 0.0031 ( 31.17%) 0.5583* H 3 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 -0.0072 -0.0145 -0.0250 3. (1.99909) BD ( 1) N 1 - H 4 ( 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 -0.2909 0.0052 0.8155 0.0276 0.0000 0.0000 0.0281 0.0000 0.0000 0.0032 0.0082 ( 31.17%) 0.5583* H 4 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0000 0.0072 -0.0289 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( 25.38%)p 2.94( 74.52%)d 0.00( 0.10%) 0.0001 0.5037 -0.0120 0.0000 -0.8618 0.0505 0.0000 0.0000 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( 0.03%)p99.99( 99.97%)d 0.01( 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( 0.00%)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( 0.12%)d99.99( 99.88%) 13. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 14. (0.00000) RY*( 9) N 1 s( 0.01%)p 4.42( 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( 72.76%)p 0.37( 27.24%) 0.0038 0.8530 0.5219 0.0010 -0.0015 17. (0.00045) RY*( 2) H 2 s( 26.61%)p 2.76( 73.39%) -0.0017 0.5158 -0.8435 0.0759 -0.1294 18. (0.00034) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0006 -0.0008 -0.8660 -0.5001 19. (0.00000) RY*( 4) H 2 s( 0.72%)p99.99( 99.28%) 20. (0.00112) RY*( 1) H 3 s( 72.76%)p 0.37( 27.24%) 0.0038 0.8530 0.5219 0.0010 0.0015 21. (0.00045) RY*( 2) H 3 s( 26.61%)p 2.76( 73.39%) -0.0017 0.5158 -0.8435 0.0759 0.1294 22. (0.00034) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0006 -0.0008 -0.8660 0.5001 23. (0.00000) RY*( 4) H 3 s( 0.72%)p99.99( 99.28%) 24. (0.00112) RY*( 1) H 4 s( 72.77%)p 0.37( 27.23%) 0.0038 0.8531 0.5218 -0.0018 0.0000 25. (0.00045) RY*( 2) H 4 s( 26.59%)p 2.76( 73.41%) -0.0017 0.5157 -0.8436 -0.1500 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( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%) ( 68.83%) -0.8297* H 2 s( 99.91%)p 0.00( 0.09%) 29. (0.00000) BD*( 1) N 1 - H 3 ( 31.17%) 0.5583* N 1 s( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%) ( 68.83%) -0.8297* H 3 s( 99.91%)p 0.00( 0.09%) 30. (0.00000) BD*( 1) N 1 - H 4 ( 31.17%) 0.5583* N 1 s( 24.86%)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 2 142.9 49.7 145.1 55.9 4.3 -- -- -- 2. BD ( 1) N 1 - H 3 37.1 49.7 34.9 55.9 4.3 -- -- -- 3. BD ( 1) N 1 - H 4 90.0 293.0 90.0 288.7 4.3 -- -- -- 5. LP ( 1) N 1 -- -- 90.0 180.0 -- -- -- -- 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 -0.60413 2. BD ( 1) N 1 - H 3 1.99909 -0.60413 3. BD ( 1) N 1 - H 4 1.99909 -0.60410 4. CR ( 1) N 1 1.99982 -14.16774 5. LP ( 1) N 1 1.99721 -0.31757 16(v),20(v),24(v),25(v) 17(v),21(v) 6. RY*( 1) N 1 0.00000 1.20784 7. RY*( 2) N 1 0.00000 3.73008 8. RY*( 3) N 1 0.00000 0.73750 9. RY*( 4) N 1 0.00000 0.77343 10. RY*( 5) N 1 0.00000 0.77345 11. RY*( 6) N 1 0.00000 2.29018 12. RY*( 7) N 1 0.00000 2.29034 13. RY*( 8) N 1 0.00000 2.40925 14. RY*( 9) N 1 0.00000 2.16316 15. RY*( 10) N 1 0.00000 2.32729 16. RY*( 1) H 2 0.00112 1.11348 17. RY*( 2) H 2 0.00045 1.84821 18. RY*( 3) H 2 0.00034 2.31972 19. RY*( 4) H 2 0.00000 2.94696 20. RY*( 1) H 3 0.00112 1.11348 21. RY*( 2) H 3 0.00045 1.84821 22. RY*( 3) H 3 0.00034 2.31972 23. RY*( 4) H 3 0.00000 2.94696 24. RY*( 1) H 4 0.00112 1.11322 25. RY*( 2) H 4 0.00045 1.84846 26. RY*( 3) H 4 0.00034 2.31972 27. RY*( 4) H 4 0.00000 2.94694 28. BD*( 1) N 1 - H 2 0.00000 0.48603 29. BD*( 1) N 1 - H 3 0.00000 0.48603 30. BD*( 1) N 1 - H 4 0.00000 0.48599 ------------------------------- 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-LAP81|SP|RB3LYP|6-31G(d,p)|H3N1|NF710|01-Mar-2013|0||# b 3lyp/6-31g(d,p) nosymm pop=(nbo,full) geom=connectivity||NH3 MO||0,1|N ,0,4.145252,-0.368526,0.|H,0,4.542691,0.100041,-0.811756|H,0,4.542691, 0.100041,0.811756|H,0,4.542662,-1.30584,0.||Version=EM64W-G09RevC.01|H F=-56.5577685|RMSD=3.790e-010|Dipole=0.7263784,-0.0000587,0.|Quadrupol e=6.5340634,-3.2671945,-3.2668689,-0.5063498,0.,0.|PG=CS [SG(H1N1),X(H 2)]||@ ONLY THE DAY DAWNS TO WHICH YOU ARE AWAKE. -- THOREAU 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 Fri Mar 01 12:03:57 2013.