Entering Link 1 = C:\G09W\l1.exe PID= 6320. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. 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 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 23-Jan-2013 ****************************************** %chk=\\ic.ac.uk\homes\mc1210\Desktop\lab\NH_3_ORIGINAL_polulation.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; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: N 0.02834 0.21644 -0.81651 H 0.42618 -0.72214 -0.81645 H 0.4262 0.68567 -0.00365 H 0.42614 0.68575 -1.62938 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.028338 0.216436 -0.816513 2 1 0 0.426178 -0.722143 -0.816446 3 1 0 0.426197 0.685668 -0.003648 4 1 0 0.426143 0.685748 -1.629381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.019416 0.000000 3 H 1.019421 1.625599 0.000000 4 H 1.019439 1.625736 1.625733 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): 292.9420801 292.8918769 189.7391250 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 11.8774939602 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) = -56.5577633836 A.U. after 10 cycles Convg = 0.3765D-09 -V/T = 2.0093 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.30610 -0.84404 -0.44992 -0.44990 -0.25312 Alpha virt. eigenvalues -- 0.07949 0.16876 0.16876 0.67873 0.67878 Alpha virt. eigenvalues -- 0.71435 0.87476 0.87477 0.88392 1.13332 Alpha virt. eigenvalues -- 1.41886 1.41891 1.82968 2.09261 2.24006 Alpha virt. eigenvalues -- 2.24016 2.34465 2.34471 2.79018 2.94791 Alpha virt. eigenvalues -- 2.94798 3.19466 3.42675 3.42681 3.90360 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.30610 -0.84404 -0.44992 -0.44990 -0.25312 1 1 N 1S 0.99274 -0.20025 0.00001 0.00000 0.07654 2 2S 0.03459 0.41548 -0.00002 0.00000 -0.16194 3 2PX 0.00146 0.10788 0.00002 0.00001 0.55308 4 2PY 0.00000 -0.00001 -0.25856 0.40270 0.00001 5 2PZ 0.00000 0.00001 0.40269 0.25856 -0.00003 6 3S 0.00385 0.41287 -0.00004 0.00000 -0.35273 7 3PX -0.00028 0.04830 0.00001 0.00000 0.45249 8 3PY 0.00000 0.00000 -0.12458 0.19404 0.00001 9 3PZ 0.00000 0.00000 0.19403 0.12459 -0.00002 10 4XX -0.00809 -0.01071 0.00000 0.00000 0.03758 11 4YY -0.00795 -0.00781 0.00635 -0.00990 -0.00273 12 4ZZ -0.00795 -0.00781 -0.00635 0.00990 -0.00273 13 4XY 0.00000 0.00000 -0.01609 0.02505 0.00000 14 4XZ 0.00000 0.00000 0.02505 0.01609 0.00000 15 4YZ 0.00000 0.00000 0.01142 0.00734 0.00000 16 2 H 1S 0.00011 0.14676 0.15254 -0.23757 0.06591 17 2S -0.00041 0.02028 0.11350 -0.17678 0.07029 18 3PX 0.00007 -0.00521 -0.00371 0.00578 0.01562 19 3PY -0.00024 0.01830 0.00385 -0.00599 0.00422 20 3PZ 0.00000 0.00000 0.01100 0.00707 0.00000 21 3 H 1S 0.00011 0.14676 0.12948 0.25088 0.06591 22 2S -0.00041 0.02028 0.09634 0.18669 0.07029 23 3PX 0.00007 -0.00521 -0.00315 -0.00611 0.01562 24 3PY 0.00012 -0.00915 -0.01170 0.00203 -0.00211 25 3PZ 0.00020 -0.01585 0.00298 -0.00848 -0.00365 26 4 H 1S 0.00011 0.14675 -0.28201 -0.01332 0.06592 27 2S -0.00041 0.02027 -0.20983 -0.00991 0.07030 28 3PX 0.00007 -0.00521 0.00687 0.00032 0.01562 29 3PY 0.00012 -0.00915 0.00302 0.01148 -0.00211 30 3PZ -0.00020 0.01585 -0.00647 0.00624 0.00365 6 7 8 9 10 V V V V V Eigenvalues -- 0.07949 0.16876 0.16876 0.67873 0.67878 1 1 N 1S -0.12779 0.00000 0.00000 0.00000 0.00001 2 2S 0.16775 0.00000 0.00000 0.00000 0.00000 3 2PX 0.19662 0.00002 -0.00001 0.00001 -0.00005 4 2PY 0.00001 -0.03098 0.41524 -0.29367 0.18266 5 2PZ -0.00001 0.41525 0.03098 -0.18267 -0.29366 6 3S 1.80600 0.00009 -0.00008 -0.00002 0.00003 7 3PX 0.47355 0.00005 -0.00002 0.00000 0.00007 8 3PY 0.00001 -0.07449 0.99801 0.92015 -0.57246 9 3PZ -0.00001 0.99803 0.07444 0.57235 0.92029 10 4XX -0.03129 0.00000 0.00000 0.00000 -0.00001 11 4YY -0.04050 -0.00047 0.00627 0.10043 -0.06244 12 4ZZ -0.04050 0.00047 -0.00627 -0.10042 0.06250 13 4XY 0.00000 -0.00107 0.01437 -0.07345 0.04569 14 4XZ 0.00000 0.01437 0.00107 -0.04569 -0.07346 15 4YZ 0.00000 -0.00724 -0.00054 -0.07213 -0.11597 16 2 H 1S -0.05361 -0.00769 0.10333 0.65564 -0.40775 17 2S -0.91616 -0.12114 1.62308 -0.13192 0.08186 18 3PX -0.00262 -0.00040 0.00540 0.01354 -0.00843 19 3PY 0.00815 0.00002 -0.00022 0.00726 -0.00454 20 3PZ 0.00000 0.00806 0.00060 0.02870 0.04616 21 3 H 1S -0.05361 -0.08562 -0.05836 -0.68100 -0.36381 22 2S -0.91618 -1.34508 -0.91636 0.13703 0.07305 23 3PX -0.00262 -0.00448 -0.00305 -0.01406 -0.00752 24 3PY -0.00407 -0.00403 0.00573 0.02595 -0.03950 25 3PZ -0.00706 0.00212 -0.00345 -0.00627 0.02748 26 4 H 1S -0.05364 0.09333 -0.04498 0.02538 0.77181 27 2S -0.91625 1.46608 -0.70661 -0.00511 -0.15516 28 3PX -0.00262 0.00488 -0.00235 0.00052 0.01594 29 3PY -0.00408 0.00314 0.00626 0.04691 -0.00582 30 3PZ 0.00706 0.00159 0.00373 0.02741 0.00651 11 12 13 14 15 V V V V V Eigenvalues -- 0.71435 0.87476 0.87477 0.88392 1.13332 1 1 N 1S -0.01142 -0.00006 0.00003 0.06772 -0.07913 2 2S 0.12710 0.00063 -0.00028 -0.67722 -1.49854 3 2PX -0.96728 0.00004 -0.00003 -0.07805 -0.15988 4 2PY -0.00002 0.26254 -0.84846 0.00059 0.00000 5 2PZ 0.00005 -0.84847 -0.26254 -0.00067 -0.00001 6 3S 0.16740 -0.00094 0.00044 1.06836 3.94285 7 3PX 1.13467 0.00013 -0.00002 -0.05624 0.74622 8 3PY 0.00004 -0.45800 1.48007 -0.00097 -0.00008 9 3PZ -0.00007 1.48011 0.45796 0.00105 0.00013 10 4XX 0.04306 0.00021 -0.00009 -0.21435 -0.04285 11 4YY 0.08146 0.04287 -0.13871 0.05852 -0.37789 12 4ZZ 0.08145 -0.04297 0.13875 0.05832 -0.37791 13 4XY -0.00001 -0.03782 0.12223 -0.00011 0.00003 14 4XZ 0.00001 0.12223 0.03782 0.00015 -0.00006 15 4YZ 0.00000 0.16018 0.04957 0.00012 0.00002 16 2 H 1S -0.00193 0.13586 -0.44078 0.64693 -0.30284 17 2S -0.20602 -0.46726 1.51162 -0.58788 -0.77772 18 3PX 0.00885 0.02265 -0.07318 -0.01077 0.08703 19 3PY -0.05277 -0.04348 0.14077 -0.11140 0.01859 20 3PZ 0.00000 -0.03434 -0.01064 -0.00003 -0.00001 21 3 H 1S -0.00195 0.31311 0.33899 0.64678 -0.30285 22 2S -0.20602 -1.07485 -1.16131 -0.58733 -0.77770 23 3PX 0.00885 0.05206 0.05619 -0.01080 0.08702 24 3PY 0.02638 0.07287 0.03293 0.05570 -0.00929 25 3PZ 0.04570 0.07348 0.10591 0.09641 -0.01611 26 4 H 1S -0.00199 -0.45083 0.10261 0.64601 -0.30276 27 2S -0.20601 1.54372 -0.35103 -0.58528 -0.77764 28 3PX 0.00885 -0.07467 0.01697 -0.01093 0.08707 29 3PY 0.02638 -0.07882 -0.01399 0.05558 -0.00930 30 3PZ -0.04570 0.12059 -0.04586 -0.09625 0.01611 16 17 18 19 20 V V V V V Eigenvalues -- 1.41886 1.41891 1.82968 2.09261 2.24006 1 1 N 1S -0.00001 0.00000 -0.06494 0.00000 -0.00001 2 2S -0.00007 0.00000 -0.65015 0.00000 -0.00006 3 2PX -0.00003 0.00000 -0.02078 0.00000 -0.00001 4 2PY 0.00982 -0.01604 0.00000 -0.00009 0.08077 5 2PZ -0.01606 -0.00981 0.00000 -0.00005 -0.13984 6 3S 0.00019 0.00001 1.92233 0.00000 0.00023 7 3PX 0.00002 0.00000 0.68060 0.00000 0.00009 8 3PY 0.08123 -0.13282 -0.00001 0.00033 -0.34516 9 3PZ -0.13282 -0.08123 0.00001 0.00017 0.59754 10 4XX 0.00011 0.00002 -0.87799 0.00000 -0.00006 11 4YY -0.18688 0.30543 0.25701 -0.00020 0.19544 12 4ZZ 0.18673 -0.30545 0.25707 0.00020 -0.19540 13 4XY -0.27036 0.44209 -0.00002 0.00016 -0.11497 14 4XZ 0.44205 0.27037 0.00006 0.00008 0.19907 15 4YZ -0.35270 -0.21571 -0.00006 0.00012 0.39067 16 2 H 1S 0.03875 -0.06340 -0.47024 0.00028 -0.26242 17 2S 0.01446 -0.02370 -0.27862 0.00002 -0.00121 18 3PX 0.14091 -0.23034 -0.22811 -0.00013 0.17524 19 3PY 0.05367 -0.08767 -0.00659 -0.00015 0.23598 20 3PZ 0.23460 0.14347 0.00007 0.58750 -0.29752 21 3 H 1S 0.03549 0.06528 -0.47025 -0.00026 -0.26224 22 2S 0.01324 0.02440 -0.27861 -0.00002 -0.00120 23 3PX 0.12908 0.23718 -0.22811 0.00013 0.17510 24 3PY -0.23378 0.06867 0.00324 0.50871 0.13984 25 3PZ 0.07820 -0.14390 0.00574 -0.29387 -0.35304 26 4 H 1S -0.07432 -0.00188 -0.47027 -0.00002 0.52451 27 2S -0.02779 -0.00070 -0.27857 0.00000 0.00227 28 3PX -0.26988 -0.00683 -0.22816 0.00000 -0.35040 29 3PY 0.04534 0.23937 0.00329 -0.50897 0.23597 30 3PZ -0.09243 0.13520 -0.00569 -0.29384 -0.40860 21 22 23 24 25 V V V V V Eigenvalues -- 2.24016 2.34465 2.34471 2.79018 2.94791 1 1 N 1S 0.00000 0.00000 0.00000 0.00245 0.00000 2 2S 0.00000 0.00000 0.00000 -0.15526 0.00000 3 2PX 0.00000 0.00000 0.00000 0.09817 0.00001 4 2PY -0.13982 0.14507 0.09678 0.00002 0.03190 5 2PZ -0.08076 0.09676 -0.14510 -0.00004 0.01838 6 3S -0.00001 0.00001 0.00003 0.40930 0.00002 7 3PX 0.00000 0.00001 -0.00003 0.50831 0.00001 8 3PY 0.59742 0.05622 0.03750 0.00001 -0.32269 9 3PZ 0.34507 0.03751 -0.05624 0.00000 -0.18602 10 4XX 0.00001 -0.00001 -0.00006 0.76479 0.00001 11 4YY -0.33833 0.28698 0.19145 -0.29342 -0.56799 12 4ZZ 0.33833 -0.28697 -0.19139 -0.29336 0.56799 13 4XY 0.19905 -0.48846 -0.32578 -0.00005 -0.48976 14 4XZ 0.11499 -0.32579 0.48845 0.00010 -0.28232 15 4YZ 0.22566 -0.22100 0.33137 -0.00010 0.37808 16 2 H 1S 0.45420 -0.28057 -0.18712 -0.07306 -0.00739 17 2S 0.00192 0.22765 0.15183 -0.12514 -0.13425 18 3PX -0.30338 -0.49127 -0.32762 -0.56213 -0.33462 19 3PY -0.40862 0.02992 0.02001 -0.30746 -0.08741 20 3PZ -0.17215 -0.17084 0.25625 -0.00003 0.39539 21 3 H 1S -0.45430 0.30233 -0.14939 -0.07306 0.00737 22 2S -0.00191 -0.24533 0.12123 -0.12514 0.13413 23 3PX 0.30344 0.52940 -0.26158 -0.56214 0.33434 24 3PY -0.35335 -0.10200 -0.24710 0.15375 0.29954 25 3PZ -0.26794 0.09611 0.12422 0.26627 -0.27377 26 4 H 1S 0.00011 -0.02177 0.33649 -0.07304 0.00000 27 2S -0.00001 0.01767 -0.27308 -0.12521 0.00009 28 3PX -0.00006 -0.03815 0.58935 -0.56196 0.00026 29 3PY -0.29728 -0.26737 0.00073 0.15373 0.68561 30 3PZ -0.17174 -0.15169 -0.04106 -0.26629 0.39589 26 27 28 29 30 V V V V V Eigenvalues -- 2.94798 3.19466 3.42675 3.42681 3.90360 1 1 N 1S -0.00001 -0.20393 0.00000 0.00000 -0.43068 2 2S 0.00012 0.71810 0.00004 -0.00003 0.90313 3 2PX 0.00010 0.40970 0.00009 -0.00001 -0.38729 4 2PY -0.01843 0.00001 -0.40202 0.73172 0.00002 5 2PZ 0.03196 0.00001 0.73172 0.40200 -0.00002 6 3S 0.00009 2.02153 0.00014 -0.00005 2.56585 7 3PX 0.00005 0.40269 0.00010 0.00000 0.18291 8 3PY 0.18599 0.00000 -0.47206 0.85908 -0.00001 9 3PZ -0.32265 0.00006 0.85920 0.47197 0.00002 10 4XX 0.00006 -0.69879 0.00007 0.00003 -1.34750 11 4YY 0.32750 -0.11094 0.39570 -0.72041 -1.76294 12 4ZZ -0.32745 -0.11068 -0.39570 0.72041 -1.76303 13 4XY 0.28231 -0.00002 -0.42785 0.77869 0.00002 14 4XZ -0.48972 0.00012 0.77877 0.42782 -0.00004 15 4YZ 0.65597 -0.00025 0.83167 0.45703 0.00012 16 2 H 1S 0.00423 -0.41502 -0.49908 0.90832 0.42121 17 2S 0.07728 -0.45527 -0.31142 0.56675 -0.38065 18 3PX 0.19291 0.28743 0.22312 -0.40624 -0.25164 19 3PY 0.05020 -0.66539 -0.53330 0.97057 0.43467 20 3PZ 0.68590 -0.00009 -0.07399 -0.04074 0.00002 21 3 H 1S 0.00424 -0.41506 -0.53715 -0.88630 0.42119 22 2S 0.07746 -0.45530 -0.33518 -0.55301 -0.38064 23 3PX 0.19334 0.28745 0.24017 0.39641 -0.25164 24 3PY -0.61871 0.33278 0.34951 0.43554 -0.21734 25 3PZ 0.29910 0.57623 0.46098 0.84208 -0.37641 26 4 H 1S -0.00851 -0.41510 1.03601 -0.02197 0.42123 27 2S -0.15493 -0.45528 0.64650 -0.01371 -0.38063 28 3PX -0.38627 0.28754 -0.46325 0.00982 -0.25167 29 3PY 0.05092 0.33273 -0.55510 -0.06130 -0.21735 30 3PZ -0.08714 -0.57633 0.95787 -0.06250 0.37646 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.06299 2 2S -0.12251 0.40008 3 2PX 0.04435 -0.08939 0.63507 4 2PY 0.00000 0.00000 0.00000 0.45803 5 2PZ 0.00000 0.00000 -0.00001 0.00001 0.45802 6 3S -0.21172 0.45759 -0.30108 0.00001 0.00000 7 3PX 0.04937 -0.10644 0.51095 0.00000 -0.00001 8 3PY 0.00000 0.00000 0.00000 0.22070 0.00001 9 3PZ 0.00000 0.00000 -0.00001 0.00001 0.22070 10 4XX -0.00603 -0.02163 0.03924 0.00000 0.00000 11 4YY -0.01307 -0.00616 -0.00473 -0.01125 0.00000 12 4ZZ -0.01307 -0.00616 -0.00473 0.01125 0.00000 13 4XY 0.00000 0.00000 0.00000 0.02850 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.02850 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.01299 16 2 H 1S -0.04846 0.10060 0.10458 -0.27022 0.00000 17 2S 0.00182 -0.00595 0.08213 -0.20106 -0.00001 18 3PX 0.00461 -0.00939 0.01615 0.00658 0.00000 19 3PY -0.00715 0.01383 0.00861 -0.00682 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.01252 21 3 H 1S -0.04846 0.10060 0.10458 0.13510 0.23401 22 2S 0.00182 -0.00595 0.08213 0.10054 0.17412 23 3PX 0.00461 -0.00939 0.01615 -0.00329 -0.00570 24 3PY 0.00358 -0.00691 -0.00431 0.00768 -0.00837 25 3PZ 0.00620 -0.01197 -0.00746 -0.00837 -0.00198 26 4 H 1S -0.04846 0.10061 0.10457 0.13511 -0.23401 27 2S 0.00182 -0.00594 0.08213 0.10053 -0.17412 28 3PX 0.00461 -0.00939 0.01615 -0.00329 0.00570 29 3PY 0.00358 -0.00691 -0.00431 0.00768 0.00837 30 3PZ -0.00620 0.01197 0.00746 0.00837 -0.00199 6 7 8 9 10 6 3S 0.58979 7 3PX -0.27933 0.41417 8 3PY 0.00000 0.00000 0.10635 9 3PZ 0.00000 -0.00001 0.00001 0.10634 10 4XX -0.03542 0.03298 0.00000 0.00000 0.00319 11 4YY -0.00459 -0.00322 -0.00542 0.00000 0.00009 12 4ZZ -0.00459 -0.00322 0.00542 0.00000 0.00009 13 4XY 0.00000 0.00000 0.01373 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.01373 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00626 0.00000 16 2 H 1S 0.07468 0.07383 -0.13020 0.00000 0.00181 17 2S -0.03285 0.06557 -0.09688 -0.00001 0.00486 18 3PX -0.01532 0.01363 0.00317 0.00000 0.00128 19 3PY 0.01214 0.00558 -0.00328 0.00000 -0.00007 20 3PZ 0.00000 0.00000 0.00000 0.00603 0.00000 21 3 H 1S 0.07468 0.07383 0.06510 0.11276 0.00181 22 2S -0.03285 0.06557 0.04845 0.08390 0.00486 23 3PX -0.01532 0.01363 -0.00159 -0.00275 0.00128 24 3PY -0.00607 -0.00279 0.00370 -0.00403 0.00004 25 3PZ -0.01051 -0.00484 -0.00403 -0.00096 0.00006 26 4 H 1S 0.07469 0.07383 0.06510 -0.11276 0.00181 27 2S -0.03284 0.06558 0.04844 -0.08390 0.00486 28 3PX -0.01532 0.01363 -0.00158 0.00274 0.00128 29 3PY -0.00607 -0.00279 0.00370 0.00403 0.00004 30 3PZ 0.01051 0.00484 0.00403 -0.00096 -0.00006 11 12 13 14 15 11 4YY 0.00054 12 4ZZ -0.00001 0.00054 13 4XY -0.00070 0.00070 0.00177 14 4XZ 0.00000 0.00000 0.00000 0.00177 15 4YZ 0.00000 0.00000 0.00000 0.00081 0.00037 16 2 H 1S 0.00399 -0.00929 -0.01681 0.00000 0.00000 17 2S 0.00425 -0.00563 -0.01251 0.00000 0.00000 18 3PX -0.00017 0.00016 0.00041 0.00000 0.00000 19 3PY -0.00014 -0.00047 -0.00042 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00078 0.00036 21 3 H 1S -0.00597 0.00067 0.00841 0.01456 0.00664 22 2S -0.00316 0.00178 0.00626 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 -0.00597 0.00066 0.00841 -0.01456 -0.00664 27 2S -0.00316 0.00178 0.00625 -0.01083 -0.00494 28 3PX 0.00008 -0.00009 -0.00020 0.00035 0.00016 29 3PY -0.00004 0.00034 0.00048 0.00052 0.00024 30 3PZ -0.00047 -0.00006 0.00052 -0.00012 -0.00006 16 17 18 19 20 16 2 H 1S 0.21118 17 2S 0.13384 0.09897 18 3PX -0.00335 -0.00090 0.00064 19 3PY 0.00995 0.00433 -0.00016 0.00081 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00034 21 3 H 1S -0.02794 -0.04409 0.00247 0.00392 0.00640 22 2S -0.04409 -0.03343 0.00343 -0.00016 0.00476 23 3PX 0.00247 0.00343 0.00049 -0.00001 -0.00016 24 3PY -0.00750 -0.00404 0.00014 -0.00047 -0.00023 25 3PZ -0.00020 0.00252 -0.00007 -0.00049 -0.00005 26 4 H 1S -0.02795 -0.04409 0.00247 0.00392 -0.00639 27 2S -0.04409 -0.03342 0.00343 -0.00016 -0.00476 28 3PX 0.00247 0.00343 0.00049 -0.00001 0.00016 29 3PY -0.00750 -0.00404 0.00014 -0.00047 0.00023 30 3PZ 0.00019 -0.00252 0.00007 0.00049 -0.00005 21 22 23 24 25 21 3 H 1S 0.21118 22 2S 0.13384 0.09897 23 3PX -0.00335 -0.00090 0.00064 24 3PY -0.00497 -0.00216 0.00008 0.00046 25 3PZ -0.00862 -0.00375 0.00014 0.00020 0.00069 26 4 H 1S -0.02795 -0.04409 0.00247 0.00358 -0.00659 27 2S -0.04409 -0.03342 0.00343 0.00420 -0.00224 28 3PX 0.00247 0.00343 0.00049 -0.00013 0.00009 29 3PY 0.00358 0.00420 -0.00013 0.00015 0.00013 30 3PZ 0.00659 0.00224 -0.00009 -0.00013 -0.00067 26 27 28 29 30 26 4 H 1S 0.21117 27 2S 0.13383 0.09896 28 3PX -0.00335 -0.00090 0.00064 29 3PY -0.00498 -0.00216 0.00008 0.00046 30 3PZ 0.00862 0.00375 -0.00014 -0.00020 0.00069 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.06299 2 2S -0.02722 0.40008 3 2PX 0.00000 0.00000 0.63507 4 2PY 0.00000 0.00000 0.00000 0.45803 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.45802 6 3S -0.03639 0.35486 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.26533 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11461 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.11461 10 4XX -0.00030 -0.01376 0.00000 0.00000 0.00000 11 4YY -0.00066 -0.00392 0.00000 0.00000 0.00000 12 4ZZ -0.00066 -0.00392 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 -0.00164 0.02588 0.01320 0.08046 0.00000 17 2S 0.00014 -0.00251 0.00625 0.03607 0.00000 18 3PX -0.00009 0.00117 0.00107 0.00125 0.00000 19 3PY -0.00034 0.00406 0.00164 0.00206 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00183 21 3 H 1S -0.00164 0.02588 0.01320 0.02011 0.06035 22 2S 0.00014 -0.00251 0.00625 0.00902 0.02705 23 3PX -0.00009 0.00117 0.00107 0.00031 0.00094 24 3PY -0.00008 0.00102 0.00041 0.00027 0.00162 25 3PZ -0.00025 0.00305 0.00123 0.00162 0.00038 26 4 H 1S -0.00164 0.02588 0.01320 0.02011 0.06034 27 2S 0.00014 -0.00251 0.00624 0.00902 0.02705 28 3PX -0.00009 0.00117 0.00107 0.00031 0.00094 29 3PY -0.00008 0.00102 0.00041 0.00026 0.00163 30 3PZ -0.00025 0.00305 0.00123 0.00163 0.00038 6 7 8 9 10 6 3S 0.58979 7 3PX 0.00000 0.41417 8 3PY 0.00000 0.00000 0.10635 9 3PZ 0.00000 0.00000 0.00000 0.10634 10 4XX -0.02374 0.00000 0.00000 0.00000 0.00319 11 4YY -0.00307 0.00000 0.00000 0.00000 0.00003 12 4ZZ -0.00307 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 0.03023 0.01594 0.06632 0.00000 0.00036 17 2S -0.02306 0.01377 0.04799 0.00000 0.00189 18 3PX 0.00128 0.00262 0.00036 0.00000 0.00008 19 3PY 0.00238 0.00064 0.00009 0.00000 -0.00002 20 3PZ 0.00000 0.00000 0.00000 0.00145 0.00000 21 3 H 1S 0.03023 0.01594 0.01658 0.04974 0.00036 22 2S -0.02306 0.01377 0.01200 0.03599 0.00189 23 3PX 0.00128 0.00262 0.00009 0.00027 0.00008 24 3PY 0.00060 0.00016 0.00064 0.00047 0.00000 25 3PZ 0.00179 0.00048 0.00047 -0.00004 -0.00001 26 4 H 1S 0.03024 0.01594 0.01658 0.04974 0.00036 27 2S -0.02305 0.01377 0.01200 0.03599 0.00189 28 3PX 0.00128 0.00262 0.00009 0.00027 0.00008 29 3PY 0.00060 0.00016 0.00064 0.00047 0.00000 30 3PZ 0.00179 0.00048 0.00047 -0.00004 -0.00001 11 12 13 14 15 11 4YY 0.00054 12 4ZZ 0.00000 0.00054 13 4XY 0.00000 0.00000 0.00177 14 4XZ 0.00000 0.00000 0.00000 0.00177 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00037 16 2 H 1S 0.00181 -0.00133 0.00385 0.00000 0.00000 17 2S 0.00187 -0.00213 0.00059 0.00000 0.00000 18 3PX 0.00005 -0.00001 -0.00006 0.00000 0.00000 19 3PY -0.00004 -0.00006 0.00011 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00011 -0.00011 21 3 H 1S -0.00132 0.00025 0.00096 0.00289 0.00155 22 2S -0.00124 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 -0.00132 0.00025 0.00096 0.00289 0.00155 27 2S -0.00124 0.00076 0.00015 0.00044 0.00024 28 3PX -0.00001 0.00002 -0.00002 -0.00005 0.00003 29 3PY 0.00000 -0.00009 0.00002 0.00009 -0.00002 30 3PZ -0.00011 -0.00001 0.00009 0.00002 0.00001 16 17 18 19 20 16 2 H 1S 0.21118 17 2S 0.08810 0.09897 18 3PX 0.00000 0.00000 0.00064 19 3PY 0.00000 0.00000 0.00000 0.00081 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00034 21 3 H 1S -0.00096 -0.00841 0.00000 0.00014 0.00013 22 2S -0.00841 -0.01562 0.00000 -0.00002 0.00028 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00026 0.00042 0.00000 0.00002 0.00001 25 3PZ 0.00000 -0.00015 0.00000 0.00001 0.00000 26 4 H 1S -0.00096 -0.00841 0.00000 0.00014 0.00013 27 2S -0.00841 -0.01561 0.00000 -0.00002 0.00028 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00026 0.00042 0.00000 0.00002 0.00001 30 3PZ 0.00000 -0.00015 0.00000 0.00001 0.00000 21 22 23 24 25 21 3 H 1S 0.21118 22 2S 0.08810 0.09897 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 -0.00841 0.00000 0.00000 0.00027 27 2S -0.00841 -0.01561 0.00000 0.00000 0.00027 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00027 0.00027 0.00000 0.00000 0.00004 26 27 28 29 30 26 4 H 1S 0.21117 27 2S 0.08810 0.09896 28 3PX 0.00000 0.00000 0.00064 29 3PY 0.00000 0.00000 0.00000 0.00046 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00069 Gross orbital populations: 1 1 1 N 1S 1.99198 2 2S 0.79194 3 2PX 0.96685 4 2PY 0.75515 5 2PZ 0.75514 6 3S 0.91089 7 3PX 0.77839 8 3PY 0.39527 9 3PZ 0.39527 10 4XX -0.02763 11 4YY -0.00876 12 4ZZ -0.00876 13 4XY 0.00866 14 4XZ 0.00866 15 4YZ 0.00388 16 2 H 1S 0.51618 17 2S 0.22042 18 3PX 0.00834 19 3PY 0.01163 20 3PZ 0.00446 21 3 H 1S 0.51617 22 2S 0.22043 23 3PX 0.00834 24 3PY 0.00625 25 3PZ 0.00984 26 4 H 1S 0.51616 27 2S 0.22043 28 3PX 0.00834 29 3PY 0.00625 30 3PZ 0.00984 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.704555 0.337456 0.337455 0.337457 2 H 0.337456 0.488138 -0.032289 -0.032277 3 H 0.337455 -0.032289 0.488141 -0.032278 4 H 0.337457 -0.032277 -0.032278 0.488120 Mulliken atomic charges: 1 1 N -0.716923 2 H 0.238973 3 H 0.238971 4 H 0.238979 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): = 52.1258 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8456 Y= 0.0000 Z= 0.0000 Tot= 1.8456 Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.1818 YY= -6.1595 ZZ= -6.1593 XY= 0.3994 XZ= -1.5068 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3482 YY= 0.6740 ZZ= 0.6742 XY= 0.3994 XZ= -1.5068 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.1356 YYY= -4.7723 ZZZ= 15.0872 XYY= 0.0266 XXY= -1.7708 XXZ= 6.6806 XZZ= 1.1705 YZZ= -0.5598 YYZ= 5.0292 XYZ= -0.3262 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.8905 YYYY= -12.1367 ZZZZ= -34.3739 XXXY= -0.4622 XXXZ= 1.7437 YYYX= -0.4474 YYYZ= 3.8965 ZZZX= -0.8582 ZZZY= 1.3717 XXYY= -3.5458 XXZZ= -8.6174 YYZZ= -7.3057 XXYZ= 1.4460 YYXZ= -0.0218 ZZXY= 0.6807 N-N= 1.187749396017D+01 E-N=-1.556307872654D+02 KE= 5.603904287632D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.306100 21.960900 2 O -0.844039 1.812033 3 O -0.449924 1.308694 4 O -0.449899 1.308721 5 O -0.253121 1.629173 6 V 0.079486 1.025574 7 V 0.168758 1.056600 8 V 0.168760 1.056601 9 V 0.678735 1.653590 10 V 0.678779 1.653615 11 V 0.714349 2.709139 12 V 0.874761 2.900093 13 V 0.874766 2.900075 14 V 0.883923 2.588081 15 V 1.133322 2.047641 16 V 1.418862 2.412667 17 V 1.418908 2.412711 18 V 1.829681 2.868454 19 V 2.092610 2.920905 20 V 2.240062 3.248433 21 V 2.240160 3.248529 22 V 2.344654 3.387808 23 V 2.344711 3.387872 24 V 2.790183 3.723437 25 V 2.947913 3.921555 26 V 2.947977 3.921644 27 V 3.194658 5.738266 28 V 3.426750 5.341952 29 V 3.426809 5.341973 30 V 3.903603 8.823737 Total kinetic energy from orbitals= 5.603904287632D+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: Title Card Required 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 -14.16893 2 N 1 S Val( 2S) 1.53421 -0.57819 3 N 1 S Ryd( 3S) 0.00043 1.20645 4 N 1 S Ryd( 4S) 0.00000 3.73049 5 N 1 px Val( 2p) 1.83258 -0.21391 6 N 1 px Ryd( 3p) 0.00515 0.73502 7 N 1 py Val( 2p) 1.37249 -0.16340 8 N 1 py Ryd( 3p) 0.00157 0.77597 9 N 1 pz Val( 2p) 1.37248 -0.16340 10 N 1 pz Ryd( 3p) 0.00157 0.77599 11 N 1 dxy Ryd( 3d) 0.00162 2.29254 12 N 1 dxz Ryd( 3d) 0.00162 2.29258 13 N 1 dyz Ryd( 3d) 0.00016 2.40952 14 N 1 dx2y2 Ryd( 3d) 0.00149 2.16128 15 N 1 dz2 Ryd( 3d) 0.00060 2.32683 16 H 2 S Val( 1S) 0.62228 0.13461 17 H 2 S Ryd( 2S) 0.00093 0.57939 18 H 2 px Ryd( 2p) 0.00065 2.40397 19 H 2 py Ryd( 2p) 0.00053 2.93054 20 H 2 pz Ryd( 2p) 0.00034 2.31860 21 H 3 S Val( 1S) 0.62228 0.13460 22 H 3 S Ryd( 2S) 0.00093 0.57940 23 H 3 px Ryd( 2p) 0.00065 2.40398 24 H 3 py Ryd( 2p) 0.00039 2.47155 25 H 3 pz Ryd( 2p) 0.00048 2.77758 26 H 4 S Val( 1S) 0.62228 0.13459 27 H 4 S Ryd( 2S) 0.00093 0.57940 28 H 4 px Ryd( 2p) 0.00065 2.40394 29 H 4 py Ryd( 2p) 0.00038 2.47156 30 H 4 pz Ryd( 2p) 0.00048 2.77753 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -1.12578 1.99982 6.11176 0.01421 8.12578 H 2 0.37526 0.00000 0.62228 0.00246 0.62474 H 3 0.37526 0.00000 0.62228 0.00246 0.62474 H 4 0.37527 0.00000 0.62228 0.00246 0.62473 ======================================================================= * Total * 0.00000 1.99982 7.97860 0.02158 10.00000 Natural Population -------------------------------------------------------- Core 1.99982 ( 99.9908% of 2) Valence 7.97860 ( 99.7325% of 8) Natural Minimal Basis 9.97842 ( 99.7842% of 10) Natural Rydberg Basis 0.02158 ( 0.2158% 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 9.99428 0.00572 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 9.99428 ( 99.943% of 10) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 10) Rydberg non-Lewis 0.00572 ( 0.057% of 10) ================== ============================ Total non-Lewis 0.00572 ( 0.057% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99909) BD ( 1) N 1 - H 2 ( 68.84%) 0.8297* N 1 s( 24.83%)p 3.02( 75.08%)d 0.00( 0.09%) -0.0001 -0.4983 -0.0059 0.0000 -0.2915 0.0052 0.8155 0.0275 0.0000 0.0000 0.0281 0.0000 0.0000 0.0032 0.0082 ( 31.16%) 0.5582* H 2 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0000 0.0072 -0.0290 0.0000 2. (1.99909) BD ( 1) N 1 - H 3 ( 68.84%) 0.8297* N 1 s( 24.83%)p 3.02( 75.08%)d 0.00( 0.09%) 0.0001 0.4983 0.0059 0.0000 0.2915 -0.0052 0.4077 0.0138 0.7062 0.0239 0.0140 0.0243 0.0076 0.0034 0.0031 ( 31.16%) 0.5582* H 3 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 -0.0072 -0.0145 -0.0251 3. (1.99909) BD ( 1) N 1 - H 4 ( 68.84%) 0.8297* N 1 s( 24.83%)p 3.02( 75.08%)d 0.00( 0.09%) 0.0001 0.4983 0.0059 0.0000 0.2915 -0.0053 0.4077 0.0138 -0.7062 -0.0239 0.0140 -0.0243 -0.0076 0.0034 0.0031 ( 31.16%) 0.5582* H 4 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 -0.0072 -0.0145 0.0251 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. (1.99720) LP ( 1) N 1 s( 25.48%)p 2.92( 74.42%)d 0.00( 0.10%) 0.0001 0.5046 -0.0120 0.0000 -0.8612 0.0502 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0268 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 4.40( 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( 72.77%)p 0.37( 27.23%) 0.0039 0.8530 0.5218 -0.0021 -0.0002 17. (0.00045) RY*( 2) H 2 s( 26.60%)p 2.76( 73.40%) -0.0018 0.5158 -0.8437 -0.1490 -0.0011 18. (0.00034) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0007 -0.0008 -0.0001 1.0000 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%) 0.0039 0.8530 0.5218 0.0012 0.0017 21. (0.00045) RY*( 2) H 3 s( 26.60%)p 2.76( 73.40%) -0.0018 0.5158 -0.8437 0.0754 0.1285 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( 72.75%)p 0.37( 27.25%) 0.0039 0.8529 0.5220 0.0010 -0.0018 25. (0.00044) RY*( 2) H 4 s( 26.62%)p 2.76( 73.38%) -0.0017 0.5159 -0.8436 0.0744 -0.1290 26. (0.00034) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.8660 0.5000 27. (0.00000) RY*( 4) H 4 s( 0.72%)p99.99( 99.28%) 28. (0.00000) BD*( 1) N 1 - H 2 ( 31.16%) 0.5582* N 1 s( 24.83%)p 3.02( 75.08%)d 0.00( 0.09%) ( 68.84%) -0.8297* H 2 s( 99.91%)p 0.00( 0.09%) 29. (0.00000) BD*( 1) N 1 - H 3 ( 31.16%) 0.5582* N 1 s( 24.83%)p 3.02( 75.08%)d 0.00( 0.09%) ( 68.84%) -0.8297* H 3 s( 99.91%)p 0.00( 0.09%) 30. (0.00000) BD*( 1) N 1 - H 4 ( 31.16%) 0.5582* N 1 s( 24.83%)p 3.02( 75.08%)d 0.00( 0.09%) ( 68.84%) -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 90.0 293.0 90.0 288.8 4.2 -- -- -- 2. BD ( 1) N 1 - H 3 37.1 49.7 34.9 55.8 4.2 -- -- -- 3. BD ( 1) N 1 - H 4 142.9 49.7 145.1 55.8 4.2 -- -- -- 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 1.02 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 1.02 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 1.02 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 -0.60344 2. BD ( 1) N 1 - H 3 1.99909 -0.60344 3. BD ( 1) N 1 - H 4 1.99909 -0.60344 4. CR ( 1) N 1 1.99982 -14.16853 5. LP ( 1) N 1 1.99720 -0.31788 24(v),16(v),20(v),17(v) 21(v),25(v) 6. RY*( 1) N 1 0.00000 1.20608 7. RY*( 2) N 1 0.00000 3.73049 8. RY*( 3) N 1 0.00000 0.73752 9. RY*( 4) N 1 0.00000 0.77372 10. RY*( 5) N 1 0.00000 0.77373 11. RY*( 6) N 1 0.00000 2.28867 12. RY*( 7) N 1 0.00000 2.28871 13. RY*( 8) N 1 0.00000 2.40772 14. RY*( 9) N 1 0.00000 2.16194 15. RY*( 10) N 1 0.00000 2.32578 16. RY*( 1) H 2 0.00112 1.11339 17. RY*( 2) H 2 0.00045 1.84782 18. RY*( 3) H 2 0.00034 2.31860 19. RY*( 4) H 2 0.00000 2.94410 20. RY*( 1) H 3 0.00112 1.11338 21. RY*( 2) H 3 0.00045 1.84783 22. RY*( 3) H 3 0.00034 2.31860 23. RY*( 4) H 3 0.00000 2.94409 24. RY*( 1) H 4 0.00112 1.11374 25. RY*( 2) H 4 0.00044 1.84748 26. RY*( 3) H 4 0.00034 2.31858 27. RY*( 4) H 4 0.00000 2.94404 28. BD*( 1) N 1 - H 2 0.00000 0.48363 29. BD*( 1) N 1 - H 3 0.00000 0.48361 30. BD*( 1) N 1 - H 4 0.00000 0.48359 ------------------------------- Total Lewis 9.99428 ( 99.9428%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00572 ( 0.0572%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 0.00000 1|1|UNPC-CHWS-LAP77|SP|RB3LYP|6-31G(d,p)|H3N1|MC1210|23-Jan-2013|0||# b3lyp/6-31g(d,p) nosymm pop=(nbo,full) geom=connectivity||Title Card R equired||0,1|N,0,0.02833754,0.21643641,-0.81651274|H,0,0.42617828,-0.7 2214294,-0.81644575|H,0,0.42619672,0.68566834,-0.00364801|H,0,0.426143 01,0.68574753,-1.62938068||Version=EM64W-G09RevC.01|HF=-56.5577634|RMS D=3.765e-010|Dipole=0.7261138,-0.0000124,0.0000112|Quadrupole=-1.00237 95,0.5010977,0.5012817,0.2969471,-1.1202768,-0.0001785|PG=C01 [X(H3N1) ]||@ SATCHEL PAIGE'S GUIDE TO LONGEVITY 1. AVOID FRIED MEATS, WHICH ANGRY UP THE BLOOD. 2. IF YOUR STOMACH DISPUTES YOU, LIE DOWN AND PACIFY IT WITH COOL THOUGHTS. 3. KEEP THE JUICES FLOWING BY JANGLING AROUND GENTLY AS YOU MOVE. 4. GO VERY LIGHT ON THE VICES, SUCH AS CARRYING ON IN SOCIETY. THE SOCIAL RUMBLE AIN'T RESTFUL. 5. AVOID RUNNING AT ALL TIMES. 6. DON'T LOOK BACK. SOMETHING MAY BE GAINING ON YOU. Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 23 23:20:51 2013.