Entering Link 1 = C:\G09W\l1.exe PID= 3552. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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: IA32W-G09RevB.01 12-Aug-2010 02-Feb-2012 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\ja2209\COMPLABS\Module 2\MINIPROJECT\6-31+G(d)\631_MO_ H_ja2209.chk -------------------------------------------------- # b3lyp/6-31+g(d) pop=(nbo,full) geom=connectivity -------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=11,11=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 ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0.11154 0. N 0.14802 -1.1235 0. H 1.14198 -1.36359 0. N -0.31116 1.20676 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.111536 0.000000 2 7 0 0.148022 -1.123500 0.000000 3 1 0 1.141983 -1.363589 0.000000 4 7 0 -0.311162 1.206763 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 N 1.243875 0.000000 3 H 1.865508 1.022546 0.000000 4 N 1.138571 2.375074 2.952683 0.000000 Stoichiometry HN3 Framework group CS[SG(HN3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.111536 0.000000 2 7 0 0.148020 -1.123500 0.000000 3 1 0 1.141981 -1.363591 0.000000 4 7 0 -0.311161 1.206763 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 610.7448880 11.9778207 11.7474321 Standard basis: 6-31+G(d) (6D, 7F) There are 44 symmetry adapted basis functions of A' symmetry. There are 15 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 59 basis functions, 100 primitive gaussians, 59 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 61.3999459098 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 59 RedAO= T NBF= 44 15 NBsUse= 59 1.00D-06 NBFU= 44 15 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 6.39D-02 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=2502449. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -164.790087158 A.U. after 15 cycles Convg = 0.3692D-08 -V/T = 2.0097 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.53653 -14.43258 -14.40233 -1.16105 -0.99423 Alpha occ. eigenvalues -- -0.63854 -0.52463 -0.52409 -0.46841 -0.33899 Alpha occ. eigenvalues -- -0.28788 Alpha virt. eigenvalues -- -0.05233 -0.01333 0.00811 0.07111 0.08960 Alpha virt. eigenvalues -- 0.09673 0.10403 0.12425 0.14350 0.19604 Alpha virt. eigenvalues -- 0.20425 0.21228 0.21245 0.24881 0.30882 Alpha virt. eigenvalues -- 0.32880 0.60242 0.79056 0.81036 0.81451 Alpha virt. eigenvalues -- 0.87371 0.88004 0.88826 0.91641 0.93511 Alpha virt. eigenvalues -- 0.95265 1.02466 1.16164 1.35441 1.36818 Alpha virt. eigenvalues -- 1.38533 1.42769 1.47871 1.56253 1.65886 Alpha virt. eigenvalues -- 1.87689 1.95327 2.01689 2.09087 2.35866 Alpha virt. eigenvalues -- 2.45934 2.72419 2.86732 2.86737 3.16981 Alpha virt. eigenvalues -- 3.67720 3.78843 4.29820 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.53653 -14.43258 -14.40233 -1.16105 -0.99423 1 1 N 1S 0.99261 -0.00590 -0.00185 -0.18692 0.01626 2 2S 0.03474 -0.00002 0.00028 0.39943 -0.04035 3 2PX -0.00022 0.00017 0.00005 -0.03248 -0.08669 4 2PY 0.00008 -0.00042 -0.00016 0.07066 0.38290 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00590 -0.00265 -0.00121 0.25847 -0.05693 7 3PX -0.00007 0.00079 0.00016 0.00870 0.00722 8 3PY 0.00037 -0.00312 0.00057 -0.04468 -0.04305 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S -0.00627 0.00972 0.00008 -0.27909 0.10615 11 4PX 0.00019 -0.00288 0.00255 0.00836 0.01823 12 4PY -0.00024 0.01313 -0.01404 0.03510 -0.09700 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5XX -0.00853 0.00007 0.00007 -0.01615 0.00175 15 5YY -0.00780 -0.00225 -0.00151 0.01432 -0.00833 16 5ZZ -0.00859 0.00023 0.00014 -0.02015 0.00166 17 5XY -0.00021 0.00072 0.00035 -0.00907 0.00009 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 N 1S 0.00178 0.00001 0.99274 -0.07608 0.15056 21 2S 0.00027 0.00031 0.03464 0.15951 -0.31648 22 2PX -0.00002 -0.00003 0.00084 0.00472 -0.04036 23 2PY 0.00010 0.00057 0.00208 0.10407 -0.15085 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3S -0.00065 -0.00178 0.00464 0.06258 -0.35439 26 3PX 0.00010 -0.00008 -0.00072 0.00882 -0.02687 27 3PY -0.00036 -0.00021 -0.00017 0.00499 -0.07734 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 4S 0.00234 0.01439 -0.02049 0.18238 -0.14546 30 4PX -0.00009 -0.00008 0.00060 -0.00578 -0.00709 31 4PY 0.00068 0.00291 -0.00438 0.04805 -0.01881 32 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 5XX 0.00007 -0.00001 -0.00827 -0.00289 0.00242 34 5YY -0.00025 0.00083 -0.00745 0.01727 -0.00860 35 5ZZ 0.00005 0.00003 -0.00829 -0.00867 0.01839 36 5XY 0.00003 -0.00002 -0.00011 -0.00271 0.00056 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 3 H 1S -0.00006 0.00008 0.00025 0.03297 -0.08318 40 2S -0.00007 0.00006 -0.00002 -0.01320 0.01561 41 4 N 1S 0.00570 0.99279 0.00011 -0.12062 -0.11141 42 2S 0.00045 0.03479 0.00041 0.24834 0.23548 43 2PX 0.00001 0.00089 0.00017 0.04863 0.04216 44 2PY -0.00002 -0.00304 -0.00053 -0.17616 -0.13871 45 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 3S -0.00147 0.00771 -0.00007 0.19782 0.28507 47 3PX -0.00018 0.00036 0.00006 0.01444 0.02360 48 3PY 0.00059 -0.00116 -0.00032 -0.04875 -0.06733 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4S 0.00339 -0.02459 0.01990 0.07044 0.03050 51 4PX 0.00022 -0.00163 0.00137 -0.00176 -0.00039 52 4PY -0.00086 0.00489 -0.00354 -0.01789 0.01555 53 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 5XX 0.00005 -0.00829 0.00004 -0.01131 -0.01072 55 5YY -0.00030 -0.00689 0.00045 0.01876 0.00543 56 5ZZ 0.00007 -0.00841 -0.00002 -0.01483 -0.01382 57 5XY 0.00012 -0.00054 -0.00020 -0.01046 -0.00746 58 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -0.63854 -0.52463 -0.52409 -0.46841 -0.33899 1 1 N 1S 0.07326 -0.05434 0.00000 0.04687 -0.01930 2 2S -0.17306 0.12632 0.00000 -0.10969 0.05237 3 2PX 0.10208 0.45538 0.00000 0.16934 -0.10523 4 2PY 0.22752 0.06446 0.00000 -0.21705 -0.10797 5 2PZ 0.00000 0.00000 0.51206 0.00000 0.00000 6 3S -0.26478 0.20290 0.00000 -0.20527 0.04952 7 3PX 0.05351 0.23706 0.00000 0.08314 -0.04494 8 3PY 0.04514 0.02934 0.00000 -0.06093 -0.09880 9 3PZ 0.00000 0.00000 0.25299 0.00000 0.00000 10 4S 0.36142 -0.29625 0.00000 0.11993 -0.39946 11 4PX -0.01089 0.07113 0.00000 0.03709 0.22976 12 4PY -0.05085 -0.18839 0.00000 -0.16052 -1.06077 13 4PZ 0.00000 0.00000 0.01250 0.00000 0.00000 14 5XX 0.00618 -0.00773 0.00000 -0.00003 0.01745 15 5YY 0.01547 -0.00885 0.00000 0.02221 -0.02503 16 5ZZ 0.00308 -0.00191 0.00000 0.00281 -0.00056 17 5XY -0.01342 0.00842 0.00000 0.00113 -0.03970 18 5XZ 0.00000 0.00000 -0.00335 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00412 0.00000 0.00000 20 2 N 1S -0.08257 0.06842 0.00000 0.00643 0.08411 21 2S 0.17349 -0.15189 0.00000 -0.01380 -0.17988 22 2PX 0.30211 0.14877 0.00000 -0.02578 0.39222 23 2PY -0.27893 0.14334 0.00000 0.14087 0.22450 24 2PZ 0.00000 0.00000 0.23543 0.00000 0.00000 25 3S 0.26179 -0.23736 0.00000 -0.00216 -0.40707 26 3PX 0.12498 0.05530 0.00000 -0.01466 0.22884 27 3PY -0.08264 0.05965 0.00000 0.07177 0.11580 28 3PZ 0.00000 0.00000 0.10897 0.00000 0.00000 29 4S -0.20712 -0.14543 0.00000 -0.28777 -1.34440 30 4PX 0.01571 -0.01069 0.00000 0.00095 0.03085 31 4PY -0.06044 -0.01000 0.00000 -0.06346 -0.23830 32 4PZ 0.00000 0.00000 0.00580 0.00000 0.00000 33 5XX 0.03363 -0.00314 0.00000 -0.00913 0.02006 34 5YY -0.03417 0.01688 0.00000 0.00309 0.01117 35 5ZZ -0.00423 -0.00158 0.00000 -0.00256 -0.00729 36 5XY 0.00200 0.02885 0.00000 0.00993 0.01522 37 5XZ 0.00000 0.00000 0.00498 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.02773 0.00000 0.00000 39 3 H 1S 0.26134 -0.01348 0.00000 -0.05727 0.14878 40 2S 0.09504 0.00376 0.00000 -0.03719 0.16130 41 4 N 1S -0.05453 0.05436 0.00000 -0.13636 -0.00203 42 2S 0.11499 -0.12020 0.00000 0.29141 -0.00043 43 2PX 0.05656 0.29069 0.00000 -0.03504 -0.34194 44 2PY 0.02508 -0.00622 0.00000 0.44807 -0.06232 45 2PZ 0.00000 0.00000 0.31153 0.00000 0.00000 46 3S 0.19345 -0.18071 0.00000 0.54478 0.07414 47 3PX 0.02572 0.11665 0.00000 -0.00047 -0.19783 48 3PY -0.01102 0.00239 0.00000 0.14797 -0.07606 49 3PZ 0.00000 0.00000 0.12898 0.00000 0.00000 50 4S -0.13337 0.41762 0.00000 0.22349 1.68508 51 4PX -0.00542 0.02927 0.00000 0.00709 0.07814 52 4PY 0.05043 -0.09605 0.00000 -0.00323 -0.32026 53 4PZ 0.00000 0.00000 0.00478 0.00000 0.00000 54 5XX 0.00118 0.01519 0.00000 0.00714 -0.01005 55 5YY -0.01490 -0.00242 0.00000 -0.04013 0.01053 56 5ZZ -0.00328 0.00002 0.00000 0.00531 -0.00028 57 5XY -0.00598 -0.03124 0.00000 0.00728 0.01733 58 5XZ 0.00000 0.00000 0.01000 0.00000 0.00000 59 5YZ 0.00000 0.00000 -0.03458 0.00000 0.00000 11 12 13 14 15 O V V V V Eigenvalues -- -0.28788 -0.05233 -0.01333 0.00811 0.07111 1 1 N 1S 0.00000 -0.00839 0.00000 -0.00819 -0.01292 2 2S 0.00000 0.00416 0.00000 0.03229 0.02781 3 2PX 0.00000 0.47411 0.00000 -0.00867 0.07436 4 2PY 0.00000 0.11529 0.00000 -0.04086 -0.04247 5 2PZ -0.01089 0.00000 0.52116 0.00000 0.00000 6 3S 0.00000 0.09464 0.00000 -0.10483 0.30658 7 3PX 0.00000 0.44015 0.00000 -0.04648 0.01521 8 3PY 0.00000 0.00320 0.00000 0.08543 0.33789 9 3PZ -0.00230 0.00000 0.48980 0.00000 0.00000 10 4S 0.00000 -0.10315 0.00000 1.96995 -2.86525 11 4PX 0.00000 0.51740 0.00000 0.13898 1.84372 12 4PY 0.00000 -0.74443 0.00000 -0.82383 -11.23551 13 4PZ -0.00190 0.00000 0.51478 0.00000 0.00000 14 5XX 0.00000 0.01319 0.00000 0.02956 -0.01419 15 5YY 0.00000 -0.01969 0.00000 -0.04580 0.01644 16 5ZZ 0.00000 0.00295 0.00000 0.03060 -0.01717 17 5XY 0.00000 -0.02023 0.00000 0.02428 -0.01133 18 5XZ 0.01177 0.00000 0.00569 0.00000 0.00000 19 5YZ -0.05680 0.00000 -0.00870 0.00000 0.00000 20 2 N 1S 0.00000 -0.02523 0.00000 0.08294 0.01441 21 2S 0.00000 0.04374 0.00000 -0.17221 -0.04069 22 2PX 0.00000 -0.10261 0.00000 -0.16535 -0.10694 23 2PY 0.00000 -0.15442 0.00000 -0.05642 0.08045 24 2PZ 0.50337 0.00000 -0.30504 0.00000 0.00000 25 3S 0.00000 0.14588 0.00000 -0.70810 0.08189 26 3PX 0.00000 -0.03453 0.00000 -0.22355 -0.17876 27 3PY 0.00000 -0.17168 0.00000 0.07327 0.18425 28 3PZ 0.35817 0.00000 -0.29040 0.00000 0.00000 29 4S 0.00000 -0.94453 0.00000 -1.21198 -14.79103 30 4PX 0.00000 -0.22124 0.00000 0.41313 0.82855 31 4PY 0.00000 -0.27751 0.00000 -0.66755 -4.18619 32 4PZ 0.08041 0.00000 -0.45204 0.00000 0.00000 33 5XX 0.00000 -0.01642 0.00000 0.00400 -0.01768 34 5YY 0.00000 0.00021 0.00000 0.03031 0.01877 35 5ZZ 0.00000 0.00455 0.00000 0.02079 -0.00312 36 5XY 0.00000 0.02469 0.00000 -0.00578 -0.00099 37 5XZ 0.01693 0.00000 -0.01506 0.00000 0.00000 38 5YZ 0.01879 0.00000 0.02238 0.00000 0.00000 39 3 H 1S 0.00000 -0.14866 0.00000 0.05747 -0.00358 40 2S 0.00000 -0.32365 0.00000 0.23136 0.04951 41 4 N 1S 0.00000 0.00661 0.00000 0.04764 -0.05794 42 2S 0.00000 -0.02118 0.00000 -0.09712 0.12358 43 2PX 0.00000 -0.45266 0.00000 -0.04189 -0.05456 44 2PY 0.00000 -0.09814 0.00000 0.06157 0.05453 45 2PZ -0.41374 0.00000 -0.39462 0.00000 0.00000 46 3S 0.00000 0.03343 0.00000 -0.45507 0.23610 47 3PX 0.00000 -0.39431 0.00000 -0.03134 -0.10441 48 3PY 0.00000 -0.12952 0.00000 0.03401 0.25897 49 3PZ -0.27196 0.00000 -0.37430 0.00000 0.00000 50 4S 0.00000 1.23881 0.00000 0.75016 17.01377 51 4PX 0.00000 -0.26946 0.00000 0.03841 1.46668 52 4PY 0.00000 -0.30920 0.00000 -0.01560 -3.94212 53 4PZ -0.05481 0.00000 -0.48569 0.00000 0.00000 54 5XX 0.00000 0.00583 0.00000 0.01284 -0.01302 55 5YY 0.00000 -0.00487 0.00000 0.01477 -0.02911 56 5ZZ 0.00000 0.00056 0.00000 0.01326 -0.01318 57 5XY 0.00000 -0.01003 0.00000 0.00055 0.00206 58 5XZ -0.00504 0.00000 0.00541 0.00000 0.00000 59 5YZ 0.01655 0.00000 -0.01736 0.00000 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 0.08960 0.09673 0.10403 0.12425 0.14350 1 1 N 1S -0.02425 0.00000 0.03448 -0.00243 0.00000 2 2S 0.07246 0.00000 -0.10190 0.01306 0.00000 3 2PX -0.00077 0.00000 -0.03501 -0.05929 0.00000 4 2PY -0.03314 0.00000 -0.01386 -0.04530 0.00000 5 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16 5ZZ -0.02598 17 5XY 0.03000 18 5XZ 0.00218 19 5YZ 0.04713 20 2 N 1S 1.99210 21 2S 0.81642 22 2PX 0.83517 23 2PY 0.68667 24 2PZ 0.89204 25 3S 0.99707 26 3PX 0.42190 27 3PY 0.22895 28 3PZ 0.55959 29 4S 0.64505 30 4PX 0.01914 31 4PY -0.04985 32 4PZ 0.04952 33 5XX 0.01542 34 5YY 0.00697 35 5ZZ -0.01941 36 5XY 0.00928 37 5XZ 0.00045 38 5YZ 0.01121 39 3 H 1S 0.49470 40 2S 0.12755 41 4 N 1S 1.99277 42 2S 0.86923 43 2PX 0.64056 44 2PY 0.82831 45 2PZ 0.78489 46 3S 1.15295 47 3PX 0.31185 48 3PY 0.22762 49 3PZ 0.40924 50 4S 0.10010 51 4PX -0.00549 52 4PY -0.01528 53 4PZ 0.02060 54 5XX -0.01236 55 5YY 0.00121 56 5ZZ -0.01704 57 5XY 0.01827 58 5XZ 0.00137 59 5YZ 0.01651 Condensed to atoms (all electrons): 1 2 3 4 1 N 8.523657 -0.584371 0.235890 -2.240392 2 N -0.584371 13.361792 -0.201786 -4.457962 3 H 0.235890 -0.201786 0.407031 0.181117 4 N -2.240392 -4.457962 0.181117 13.842529 Mulliken atomic charges: 1 1 N 1.065216 2 N -1.117673 3 H 0.377748 4 N -0.325291 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 1.065216 2 N -0.739925 4 N -0.325291 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 121.4355 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9300 Y= -0.5938 Z= 0.0000 Tot= 2.0193 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.6217 YY= -20.2177 ZZ= -17.4867 XY= -1.9322 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8203 YY= -2.7756 ZZ= -0.0447 XY= -1.9322 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.5734 YYY= -2.8305 ZZZ= 0.0000 XYY= 5.2898 XXY= -2.8543 XXZ= 0.0000 XZZ= 0.4015 YZZ= 0.6566 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -19.3786 YYYY= -125.2989 ZZZZ= -16.6829 XXXY= 7.8683 XXXZ= 0.0000 YYYX= 6.8853 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -20.1235 XXZZ= -6.5595 YYZZ= -24.5636 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 3.9931 N-N= 6.139994590985D+01 E-N=-5.067878542566D+02 KE= 1.632058816142D+02 Symmetry A' KE= 1.563355742254D+02 Symmetry A" KE= 6.870307388775D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.536531 21.956212 2 O -14.432578 21.962891 3 O -14.402334 21.960767 4 O -1.161045 2.425829 5 O -0.994231 2.291726 6 O -0.638540 1.798278 7 O -0.524628 1.830252 8 O -0.524094 1.663544 9 O -0.468410 2.115149 10 O -0.338987 1.826684 11 O -0.287877 1.771610 12 V -0.052333 2.014602 13 V -0.013330 2.033670 14 V 0.008105 0.703677 15 V 0.071107 0.428422 16 V 0.089602 0.476094 17 V 0.096726 0.631205 18 V 0.104034 0.354672 19 V 0.124252 0.424558 20 V 0.143503 0.395511 21 V 0.196039 0.630201 22 V 0.204254 0.453180 23 V 0.212284 0.474643 24 V 0.212447 1.736911 25 V 0.248808 2.027543 26 V 0.308825 0.604761 27 V 0.328801 0.763092 28 V 0.602416 2.237313 29 V 0.790560 1.889221 30 V 0.810358 2.570817 31 V 0.814509 2.653969 32 V 0.873712 2.696678 33 V 0.880041 2.962487 34 V 0.888258 2.900746 35 V 0.916414 3.026094 36 V 0.935110 2.690209 37 V 0.952652 2.347231 38 V 1.024662 2.342954 39 V 1.161643 3.136589 40 V 1.354411 2.665286 41 V 1.368182 2.664951 42 V 1.385334 2.687735 43 V 1.427693 2.694686 44 V 1.478708 2.638470 45 V 1.562526 2.945893 46 V 1.658863 2.801676 47 V 1.876894 3.064201 48 V 1.953266 3.165498 49 V 2.016889 3.312647 50 V 2.090870 3.375996 51 V 2.358659 3.731071 52 V 2.459342 3.878784 53 V 2.724189 5.006352 54 V 2.867323 4.337573 55 V 2.867370 4.370775 56 V 3.169813 6.982902 57 V 3.677202 9.626631 58 V 3.788431 9.871368 59 V 4.298203 10.474814 Total kinetic energy from orbitals= 1.632058816142D+02 ******************************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: 10799 in NPA, 14136 in NBO ( 33554371 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99960 -14.37030 2 N 1 S Val( 2S) 1.09524 -0.51172 3 N 1 S Ryd( 4S) 0.00173 1.26832 4 N 1 S Ryd( 5S) 0.00031 2.88196 5 N 1 S Ryd( 3S) 0.00014 0.91413 6 N 1 px Val( 2p) 1.23662 -0.31215 7 N 1 px Ryd( 3p) 0.00272 0.52172 8 N 1 px Ryd( 4p) 0.00004 0.52990 9 N 1 py Val( 2p) 1.19293 -0.27850 10 N 1 py Ryd( 4p) 0.01547 0.78155 11 N 1 py Ryd( 3p) 0.00018 0.69057 12 N 1 pz Val( 2p) 1.23959 -0.30762 13 N 1 pz Ryd( 3p) 0.00034 0.51462 14 N 1 pz Ryd( 4p) 0.00004 0.53100 15 N 1 dxy Ryd( 3d) 0.00355 2.32834 16 N 1 dxz Ryd( 3d) 0.00034 1.65606 17 N 1 dyz Ryd( 3d) 0.00577 2.16139 18 N 1 dx2y2 Ryd( 3d) 0.00154 2.78717 19 N 1 dz2 Ryd( 3d) 0.00027 2.06281 20 N 2 S Cor( 1S) 1.99951 -14.25679 21 N 2 S Val( 2S) 1.49604 -0.58180 22 N 2 S Ryd( 4S) 0.00278 0.98147 23 N 2 S Ryd( 3S) 0.00098 0.83474 24 N 2 S Ryd( 5S) 0.00001 3.57692 25 N 2 px Val( 2p) 1.42452 -0.23357 26 N 2 px Ryd( 4p) 0.00333 0.69212 27 N 2 px Ryd( 3p) 0.00040 0.48558 28 N 2 py Val( 2p) 1.08863 -0.17997 29 N 2 py Ryd( 3p) 0.00567 0.48936 30 N 2 py Ryd( 4p) 0.00012 0.49875 31 N 2 pz Val( 2p) 1.51615 -0.24625 32 N 2 pz Ryd( 4p) 0.00461 0.54933 33 N 2 pz Ryd( 3p) 0.00015 0.45792 34 N 2 dxy Ryd( 3d) 0.00241 2.01306 35 N 2 dxz Ryd( 3d) 0.00057 1.66918 36 N 2 dyz Ryd( 3d) 0.00281 1.99653 37 N 2 dx2y2 Ryd( 3d) 0.00202 2.46905 38 N 2 dz2 Ryd( 3d) 0.00120 2.17732 39 H 3 S Val( 1S) 0.59677 0.07557 40 H 3 S Ryd( 2S) 0.00076 0.53874 41 N 4 S Cor( 1S) 1.99967 -14.21308 42 N 4 S Val( 2S) 1.62832 -0.63137 43 N 4 S Ryd( 4S) 0.00765 1.08167 44 N 4 S Ryd( 3S) 0.00019 0.61820 45 N 4 S Ryd( 5S) 0.00001 3.59757 46 N 4 px Val( 2p) 0.98417 -0.20362 47 N 4 px Ryd( 4p) 0.00215 0.59205 48 N 4 px Ryd( 3p) 0.00002 0.42131 49 N 4 py Val( 2p) 1.19399 -0.15155 50 N 4 py Ryd( 4p) 0.00262 0.56747 51 N 4 py Ryd( 3p) 0.00010 0.42565 52 N 4 pz Val( 2p) 1.22105 -0.21815 53 N 4 pz Ryd( 4p) 0.00469 0.59600 54 N 4 pz Ryd( 3p) 0.00002 0.42341 55 N 4 dxy Ryd( 3d) 0.00311 2.19624 56 N 4 dxz Ryd( 3d) 0.00031 1.73594 57 N 4 dyz Ryd( 3d) 0.00356 2.05503 58 N 4 dx2y2 Ryd( 3d) 0.00206 2.31392 59 N 4 dz2 Ryd( 3d) 0.00046 1.94518 WARNING: Population inversion found on atom N 1 Population inversion found on atom N 2 Population inversion found on atom N 4 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 0.20359 1.99960 4.76438 0.03243 6.79641 N 2 -0.55191 1.99951 5.52533 0.02707 7.55191 H 3 0.40247 0.00000 0.59677 0.00076 0.59753 N 4 -0.05415 1.99967 5.02753 0.02695 7.05415 ======================================================================= * Total * 0.00000 5.99878 15.91401 0.08721 22.00000 Natural Population -------------------------------------------------------- Core 5.99878 ( 99.9796% of 6) Valence 15.91401 ( 99.4626% of 16) Natural Minimal Basis 21.91279 ( 99.6036% of 22) Natural Rydberg Basis 0.08721 ( 0.3964% of 22) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.10)2p( 3.67)3d( 0.01)4p( 0.02) N 2 [core]2S( 1.50)2p( 4.03)3p( 0.01)3d( 0.01)4p( 0.01) H 3 1S( 0.60) N 4 [core]2S( 1.63)2p( 3.40)4S( 0.01)3d( 0.01)4p( 0.01) 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 20.74664 1.25336 3 5 0 3 2 4 0.62 2(2) 1.90 19.85382 2.14618 3 6 0 2 4 4 1.36 3(3) 1.90 20.74664 1.25336 3 5 0 3 2 4 0.62 4(1) 1.80 21.20771 0.79229 3 5 0 3 1 2 0.62 5(2) 1.80 20.92500 1.07500 3 5 0 3 1 2 0.53 6(3) 1.80 20.91155 1.08845 3 5 0 3 1 2 0.62 7(4) 1.80 20.92500 1.07500 3 5 0 3 1 2 0.53 8(5) 1.80 20.91155 1.08845 3 5 0 3 1 2 0.62 9(6) 1.80 20.92500 1.07500 3 5 0 3 1 2 0.53 10(7) 1.80 20.91155 1.08845 3 5 0 3 1 2 0.62 11(8) 1.80 20.92500 1.07500 3 5 0 3 1 2 0.53 12(9) 1.80 20.91155 1.08845 3 5 0 3 1 2 0.62 13(1) 1.70 21.20771 0.79229 3 5 0 3 1 2 0.62 14(2) 1.70 20.92500 1.07500 3 5 0 3 1 2 0.53 15(3) 1.70 20.91155 1.08845 3 5 0 3 1 2 0.62 16(4) 1.70 20.92500 1.07500 3 5 0 3 1 2 0.53 17(5) 1.70 20.91155 1.08845 3 5 0 3 1 2 0.62 18(6) 1.70 20.92500 1.07500 3 5 0 3 1 2 0.53 19(7) 1.70 20.91155 1.08845 3 5 0 3 1 2 0.62 20(8) 1.70 20.92500 1.07500 3 5 0 3 1 2 0.53 21(9) 1.70 20.91155 1.08845 3 5 0 3 1 2 0.62 22(1) 1.60 21.20771 0.79229 3 5 0 3 1 2 0.62 23(2) 1.60 20.92500 1.07500 3 5 0 3 1 2 0.53 24(3) 1.60 20.91155 1.08845 3 5 0 3 1 2 0.62 25(4) 1.60 20.92500 1.07500 3 5 0 3 1 2 0.53 26(5) 1.60 20.91155 1.08845 3 5 0 3 1 2 0.62 27(6) 1.60 20.92500 1.07500 3 5 0 3 1 2 0.53 28(7) 1.60 20.91155 1.08845 3 5 0 3 1 2 0.62 29(8) 1.60 20.92500 1.07500 3 5 0 3 1 2 0.53 30(9) 1.60 20.91155 1.08845 3 5 0 3 1 2 0.62 31(1) 1.50 21.20771 0.79229 3 5 0 3 0 2 0.62 32(2) 1.50 21.20771 0.79229 3 5 0 3 0 2 0.62 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 5.99877 ( 99.979% of 6) Valence Lewis 15.20894 ( 95.056% of 16) ================== ============================ Total Lewis 21.20771 ( 96.399% of 22) ----------------------------------------------------- Valence non-Lewis 0.74428 ( 3.383% of 22) Rydberg non-Lewis 0.04801 ( 0.218% of 22) ================== ============================ Total non-Lewis 0.79229 ( 3.601% of 22) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99620) BD ( 1) N 1 - N 2 ( 57.39%) 0.7575* N 1 s( 49.90%)p 1.00( 50.07%)d 0.00( 0.03%) -0.0001 0.7062 0.0131 -0.0005 0.0014 0.1435 0.0081 -0.0008 -0.6923 0.0257 0.0087 0.0000 0.0000 0.0000 -0.0068 0.0000 0.0000 -0.0138 -0.0099 ( 42.61%) 0.6528* N 2 s( 25.38%)p 2.93( 74.46%)d 0.01( 0.16%) 0.0000 0.5022 -0.0335 0.0203 0.0011 -0.0763 0.0162 0.0006 0.8576 -0.0556 0.0008 0.0000 0.0000 0.0000 0.0065 0.0000 0.0000 -0.0327 -0.0216 2. (1.99812) BD ( 1) N 1 - N 4 ( 56.94%) 0.7546* N 1 s( 47.70%)p 1.10( 52.27%)d 0.00( 0.04%) -0.0001 0.6906 -0.0091 0.0021 -0.0015 0.0708 0.0199 0.0013 0.7182 -0.0380 -0.0049 0.0000 0.0000 0.0000 -0.0010 0.0000 0.0000 -0.0172 -0.0092 ( 43.06%) 0.6562* N 4 s( 28.87%)p 2.46( 70.96%)d 0.01( 0.18%) 0.0000 0.5327 -0.0693 0.0076 0.0001 0.4683 -0.0189 -0.0010 -0.6990 0.0349 0.0052 0.0000 0.0000 0.0000 -0.0315 0.0000 0.0000 -0.0192 -0.0200 3. (1.99626) BD ( 2) N 1 - N 4 ( 50.48%) 0.7105* N 1 s( 0.00%)p 1.00( 99.81%)d 0.00( 0.19%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9989 0.0137 0.0054 0.0000 -0.0134 0.0416 0.0000 0.0000 ( 49.52%) 0.7037* N 4 s( 0.00%)p 1.00( 99.64%)d 0.00( 0.36%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9981 -0.0133 0.0041 0.0000 0.0169 -0.0577 0.0000 0.0000 4. (1.98713) BD ( 3) N 1 - N 4 ( 57.06%) 0.7554* N 1 s( 2.38%)p41.02( 97.49%)d 0.06( 0.13%) 0.0001 -0.1526 0.0219 -0.0024 -0.0028 0.9858 0.0188 0.0027 0.0497 0.0130 0.0017 0.0000 0.0000 0.0000 0.0324 0.0000 0.0000 -0.0157 0.0055 ( 42.94%) 0.6553* N 4 s( 2.54%)p38.27( 97.08%)d 0.15( 0.39%) 0.0000 -0.1562 0.0312 0.0031 -0.0002 0.8701 -0.0204 0.0023 0.4611 -0.0255 -0.0024 0.0000 0.0000 0.0000 -0.0479 0.0000 0.0000 0.0393 0.0047 5. (1.92137) BD ( 1) N 2 - H 3 ( 69.53%) 0.8338* N 2 s( 20.02%)p 3.99( 79.84%)d 0.01( 0.14%) -0.0010 0.4467 -0.0158 -0.0205 0.0003 0.8739 -0.0128 -0.0133 -0.1808 0.0401 -0.0020 0.0000 0.0000 0.0000 0.0155 0.0000 0.0000 0.0274 -0.0209 ( 30.47%) 0.5520* H 3 s(100.00%) 1.0000 -0.0019 6. (1.99960) CR ( 1) N 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 -0.0001 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 7. (1.99950) CR ( 1) N 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0011 0.0000 0.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99967) CR ( 1) N 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0006 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.81999) LP ( 1) N 2 s( 54.74%)p 0.82( 45.15%)d 0.00( 0.11%) 0.0005 0.7397 0.0178 0.0032 -0.0005 -0.4744 -0.0117 0.0075 -0.4751 -0.0207 -0.0063 0.0000 0.0000 0.0000 -0.0315 0.0000 0.0000 0.0064 0.0102 10. (1.52055) LP ( 2) N 2 s( 0.00%)p 1.00( 99.79%)d 0.00( 0.21%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9986 0.0258 0.0099 0.0000 0.0192 0.0420 0.0000 0.0000 11. (1.96932) LP ( 1) N 4 s( 69.01%)p 0.45( 30.96%)d 0.00( 0.02%) -0.0007 0.8305 0.0222 -0.0018 -0.0001 -0.1372 -0.0043 0.0005 0.5390 0.0177 -0.0008 0.0000 0.0000 0.0000 0.0065 0.0000 0.0000 0.0118 0.0065 12. (0.01452) RY*( 1) N 1 s( 3.58%)p26.31( 94.29%)d 0.59( 2.13%) 0.0000 0.0112 0.1756 0.0304 0.0629 -0.0092 -0.1318 0.0211 0.0473 0.9601 -0.0301 0.0000 0.0000 0.0000 -0.1392 0.0000 0.0000 0.0414 -0.0142 13. (0.00737) RY*( 2) N 1 s( 0.00%)p 1.00( 0.60%)d99.99( 99.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0425 -0.0640 -0.0090 0.0000 -0.2200 0.9724 0.0000 0.0000 14. (0.00506) RY*( 3) N 1 s( 12.92%)p 0.81( 10.44%)d 5.93( 76.64%) 0.0000 -0.0028 0.3353 0.0432 -0.1219 -0.0470 0.2889 -0.0445 0.0005 0.1137 -0.0618 0.0000 0.0000 0.0000 0.7730 0.0000 0.0000 -0.4099 0.0296 15. (0.00170) RY*( 4) N 1 s( 15.78%)p 4.40( 69.36%)d 0.94( 14.87%) 0.0000 0.0058 -0.0475 0.3943 -0.0005 0.0103 -0.8250 0.0650 0.0004 -0.0851 -0.0361 0.0000 0.0000 0.0000 0.1598 0.0000 0.0000 -0.3149 -0.1548 16. (0.00008) RY*( 5) N 1 s( 78.78%)p 0.12( 9.60%)d 0.15( 11.63%) 17. (0.00001) RY*( 6) N 1 s( 3.01%)p32.13( 96.79%)d 0.07( 0.20%) 18. (0.00001) RY*( 7) N 1 s( 9.32%)p 0.50( 4.68%)d 9.23( 86.01%) 19. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 99.58%)d 0.00( 0.42%) 20. (0.00000) RY*( 9) N 1 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 21. (0.00001) RY*(10) N 1 s( 83.78%)p 0.13( 11.18%)d 0.06( 5.04%) 22. (0.00000) RY*(11) N 1 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 23. (0.00000) RY*(12) N 1 s( 88.86%)p 0.05( 4.65%)d 0.07( 6.49%) 24. (0.00000) RY*(13) N 1 s( 0.67%)p99.99( 97.84%)d 2.22( 1.49%) 25. (0.00000) RY*(14) N 1 s( 3.33%)p 0.41( 1.37%)d28.62( 95.30%) 26. (0.00374) RY*( 1) N 2 s( 0.00%)p 1.00( 96.23%)d 0.04( 3.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0183 0.9805 -0.0264 0.0000 0.0524 -0.1869 0.0000 0.0000 27. (0.00372) RY*( 2) N 2 s( 21.71%)p 3.25( 70.52%)d 0.36( 7.77%) 0.0000 0.0002 0.4606 0.0681 0.0168 0.0098 -0.8191 0.1362 0.0194 -0.1144 -0.0467 0.0000 0.0000 0.0000 0.2425 0.0000 0.0000 -0.1302 0.0443 28. (0.00053) RY*( 3) N 2 s( 33.86%)p 1.90( 64.49%)d 0.05( 1.65%) 0.0000 0.0233 0.4613 -0.3373 0.1069 -0.0327 0.0899 -0.0647 0.0583 0.7649 -0.2075 0.0000 0.0000 0.0000 -0.1283 0.0000 0.0000 0.0033 -0.0073 29. (0.00005) RY*( 4) N 2 s( 60.30%)p 0.12( 7.23%)d 0.54( 32.47%) 30. (0.00004) RY*( 5) N 2 s( 41.17%)p 0.81( 33.27%)d 0.62( 25.56%) 31. (0.00000) RY*( 6) N 2 s( 97.79%)p 0.01( 0.65%)d 0.02( 1.56%) 32. (0.00000) RY*( 7) N 2 s( 0.43%)p99.99( 96.72%)d 6.65( 2.86%) 33. (0.00000) RY*( 8) N 2 s( 24.94%)p 0.70( 17.49%)d 2.31( 57.56%) 34. (0.00000) RY*( 9) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 35. (0.00000) RY*(10) N 2 s( 1.81%)p53.51( 96.72%)d 0.82( 1.47%) 36. (0.00000) RY*(11) N 2 s( 0.00%)p 1.00( 0.32%)d99.99( 99.68%) 37. (0.00000) RY*(12) N 2 s( 0.00%)p 1.00( 3.66%)d26.31( 96.34%) 38. (0.00000) RY*(13) N 2 s( 13.71%)p 0.78( 10.74%)d 5.51( 75.55%) 39. (0.00000) RY*(14) N 2 s( 4.15%)p 0.66( 2.73%)d22.44( 93.12%) 40. (0.00076) RY*( 1) H 3 s(100.00%) 0.0019 1.0000 41. (0.00557) RY*( 1) N 4 s( 0.00%)p 1.00( 97.51%)d 0.03( 2.49%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0226 0.9872 -0.0041 0.0000 -0.0337 0.1542 0.0000 0.0000 42. (0.00280) RY*( 2) N 4 s( 31.32%)p 2.17( 68.11%)d 0.02( 0.57%) 0.0000 0.0176 0.5327 0.1706 -0.0011 -0.0230 -0.7269 0.0157 -0.0467 -0.3670 0.1230 0.0000 0.0000 0.0000 -0.0735 0.0000 0.0000 -0.0060 -0.0168 43. (0.00183) RY*( 3) N 4 s( 54.76%)p 0.82( 44.73%)d 0.01( 0.51%) 0.0000 0.0283 0.7248 0.1441 0.0265 0.0238 0.6457 -0.0615 -0.0557 -0.1408 0.0552 0.0000 0.0000 0.0000 0.0296 0.0000 0.0000 -0.0590 -0.0276 44. (0.00017) RY*( 4) N 4 s( 19.51%)p 3.77( 73.61%)d 0.35( 6.88%) 0.0000 -0.0276 0.2487 0.3467 -0.1107 0.0009 -0.1620 0.1500 0.0133 0.7800 -0.2807 0.0000 0.0000 0.0000 -0.0864 0.0000 0.0000 -0.2031 -0.1418 45. (0.00001) RY*( 5) N 4 s( 0.34%)p99.99( 99.65%)d 0.01( 0.00%) 46. (0.00000) RY*( 6) N 4 s( 98.63%)p 0.01( 1.37%)d 0.00( 0.00%) 47. (0.00001) RY*( 7) N 4 s( 0.85%)p99.99( 99.15%)d 0.00( 0.00%) 48. (0.00000) RY*( 8) N 4 s( 91.36%)p 0.09( 8.64%)d 0.00( 0.00%) 49. (0.00000) RY*( 9) N 4 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 50. (0.00000) RY*(10) N 4 s( 0.33%)p 4.25( 1.42%)d99.99( 98.25%) 51. (0.00000) RY*(11) N 4 s( 0.00%)p 1.00( 0.14%)d99.99( 99.86%) 52. (0.00000) RY*(12) N 4 s( 0.00%)p 1.00( 2.71%)d35.93( 97.29%) 53. (0.00000) RY*(13) N 4 s( 1.73%)p 1.75( 3.02%)d55.14( 95.25%) 54. (0.00000) RY*(14) N 4 s( 0.76%)p 1.72( 1.30%)d99.99( 97.95%) 55. (0.02134) BD*( 1) N 1 - N 2 ( 42.61%) 0.6528* N 1 s( 49.90%)p 1.00( 50.07%)d 0.00( 0.03%) 0.0001 -0.7062 -0.0131 0.0005 -0.0014 -0.1435 -0.0081 0.0008 0.6923 -0.0257 -0.0087 0.0000 0.0000 0.0000 0.0068 0.0000 0.0000 0.0138 0.0099 ( 57.39%) -0.7575* N 2 s( 25.38%)p 2.93( 74.46%)d 0.01( 0.16%) 0.0000 -0.5022 0.0335 -0.0203 -0.0011 0.0763 -0.0162 -0.0006 -0.8576 0.0556 -0.0008 0.0000 0.0000 0.0000 -0.0065 0.0000 0.0000 0.0327 0.0216 56. (0.03632) BD*( 1) N 1 - N 4 ( 43.06%) 0.6562* N 1 s( 47.70%)p 1.10( 52.27%)d 0.00( 0.04%) 0.0001 -0.6906 0.0091 -0.0021 0.0015 -0.0708 -0.0199 -0.0013 -0.7182 0.0380 0.0049 0.0000 0.0000 0.0000 0.0010 0.0000 0.0000 0.0172 0.0092 ( 56.94%) -0.7546* N 4 s( 28.87%)p 2.46( 70.96%)d 0.01( 0.18%) 0.0000 -0.5327 0.0693 -0.0076 -0.0001 -0.4683 0.0189 0.0010 0.6990 -0.0349 -0.0052 0.0000 0.0000 0.0000 0.0315 0.0000 0.0000 0.0192 0.0200 57. (0.46651) BD*( 2) N 1 - N 4 ( 49.52%) 0.7037* N 1 s( 0.00%)p 1.00( 99.81%)d 0.00( 0.19%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9989 -0.0137 -0.0054 0.0000 0.0134 -0.0416 0.0000 0.0000 ( 50.48%) -0.7105* N 4 s( 0.00%)p 1.00( 99.64%)d 0.00( 0.36%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9981 0.0133 -0.0041 0.0000 -0.0169 0.0577 0.0000 0.0000 58. (0.20386) BD*( 3) N 1 - N 4 ( 42.94%) 0.6553* N 1 s( 2.38%)p41.02( 97.49%)d 0.06( 0.13%) -0.0001 0.1526 -0.0219 0.0024 0.0028 -0.9858 -0.0188 -0.0027 -0.0497 -0.0130 -0.0017 0.0000 0.0000 0.0000 -0.0324 0.0000 0.0000 0.0157 -0.0055 ( 57.06%) -0.7554* N 4 s( 2.54%)p38.27( 97.08%)d 0.15( 0.39%) 0.0000 0.1562 -0.0312 -0.0031 0.0002 -0.8701 0.0204 -0.0023 -0.4611 0.0255 0.0024 0.0000 0.0000 0.0000 0.0479 0.0000 0.0000 -0.0393 -0.0047 59. (0.01625) BD*( 1) N 2 - H 3 ( 30.47%) 0.5520* N 2 s( 20.02%)p 3.99( 79.84%)d 0.01( 0.14%) 0.0010 -0.4467 0.0158 0.0205 -0.0003 -0.8739 0.0128 0.0133 0.1808 -0.0401 0.0020 0.0000 0.0000 0.0000 -0.0155 0.0000 0.0000 -0.0274 0.0209 ( 69.53%) -0.8338* H 3 s(100.00%) -1.0000 0.0019 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 - N 2 90.0 276.8 90.0 282.9 6.1 90.0 94.2 2.6 2. BD ( 1) N 1 - N 4 90.0 105.9 90.0 82.2 23.6 90.0 304.2 18.4 3. BD ( 2) N 1 - N 4 90.0 105.9 0.0 0.0 90.0 0.0 0.0 90.0 4. BD ( 3) N 1 - N 4 90.0 105.9 90.0 183.7 77.8 90.0 206.9 78.9 5. BD ( 1) N 2 - H 3 90.0 346.4 90.0 350.5 4.0 -- -- -- 9. LP ( 1) N 2 -- -- 90.0 226.4 -- -- -- -- 10. LP ( 2) N 2 -- -- 0.0 0.0 -- -- -- -- 11. LP ( 1) N 4 -- -- 90.0 104.2 -- -- -- -- 57. BD*( 2) N 1 - N 4 90.0 105.9 0.0 0.0 90.0 0.0 0.0 90.0 58. BD*( 3) N 1 - N 4 90.0 105.9 90.0 183.7 77.8 90.0 206.9 78.9 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 1. BD ( 1) N 1 - N 2 / 42. RY*( 2) N 4 0.57 1.80 0.028 1. BD ( 1) N 1 - N 2 / 43. RY*( 3) N 4 1.52 1.93 0.048 1. BD ( 1) N 1 - N 2 / 56. BD*( 1) N 1 - N 4 3.47 1.77 0.071 2. BD ( 1) N 1 - N 4 / 12. RY*( 1) N 1 0.59 2.08 0.031 2. BD ( 1) N 1 - N 4 / 28. RY*( 3) N 2 0.71 2.08 0.034 2. BD ( 1) N 1 - N 4 / 55. BD*( 1) N 1 - N 2 3.14 1.66 0.065 3. BD ( 2) N 1 - N 4 / 26. RY*( 1) N 2 2.56 1.08 0.047 3. BD ( 2) N 1 - N 4 / 57. BD*( 2) N 1 - N 4 4.12 0.43 0.043 4. BD ( 3) N 1 - N 4 / 27. RY*( 2) N 2 2.48 1.34 0.052 4. BD ( 3) N 1 - N 4 / 55. BD*( 1) N 1 - N 2 1.96 1.02 0.040 4. BD ( 3) N 1 - N 4 / 58. BD*( 3) N 1 - N 4 0.59 0.56 0.017 4. BD ( 3) N 1 - N 4 / 59. BD*( 1) N 2 - H 3 4.43 0.95 0.058 5. BD ( 1) N 2 - H 3 / 14. RY*( 3) N 1 2.01 2.53 0.065 5. BD ( 1) N 2 - H 3 / 56. BD*( 1) N 1 - N 4 3.75 1.33 0.064 5. BD ( 1) N 2 - H 3 / 58. BD*( 3) N 1 - N 4 15.69 0.67 0.094 6. CR ( 1) N 1 / 28. RY*( 3) N 2 1.33 15.27 0.127 6. CR ( 1) N 1 / 43. RY*( 3) N 4 0.72 15.22 0.093 6. CR ( 1) N 1 / 44. RY*( 4) N 4 1.22 15.12 0.121 7. CR ( 1) N 2 / 12. RY*( 1) N 1 2.30 15.17 0.167 7. CR ( 1) N 2 / 16. RY*( 5) N 1 0.51 15.70 0.080 7. CR ( 1) N 2 / 56. BD*( 1) N 1 - N 4 4.72 14.94 0.239 8. CR ( 1) N 4 / 12. RY*( 1) N 1 4.44 15.13 0.232 8. CR ( 1) N 4 / 55. BD*( 1) N 1 - N 2 5.59 14.70 0.257 9. LP ( 1) N 2 / 12. RY*( 1) N 1 3.49 1.40 0.065 9. LP ( 1) N 2 / 14. RY*( 3) N 1 1.68 2.37 0.059 9. LP ( 1) N 2 / 40. RY*( 1) H 3 0.70 1.02 0.025 9. LP ( 1) N 2 / 55. BD*( 1) N 1 - N 2 0.94 0.97 0.028 9. LP ( 1) N 2 / 56. BD*( 1) N 1 - N 4 15.07 1.17 0.123 9. LP ( 1) N 2 / 58. BD*( 3) N 1 - N 4 8.43 0.51 0.059 9. LP ( 1) N 2 / 59. BD*( 1) N 2 - H 3 2.85 0.90 0.047 10. LP ( 2) N 2 / 13. RY*( 2) N 1 3.75 2.42 0.097 10. LP ( 2) N 2 / 19. RY*( 8) N 1 1.29 0.77 0.032 10. LP ( 2) N 2 / 26. RY*( 1) N 2 1.44 0.86 0.036 10. LP ( 2) N 2 / 37. RY*( 12) N 2 1.04 2.21 0.049 10. LP ( 2) N 2 / 57. BD*( 2) N 1 - N 4 122.94 0.21 0.143 11. LP ( 1) N 4 / 12. RY*( 1) N 1 13.75 1.54 0.130 11. LP ( 1) N 4 / 15. RY*( 4) N 1 0.64 1.95 0.032 11. LP ( 1) N 4 / 16. RY*( 5) N 1 0.75 2.07 0.035 11. LP ( 1) N 4 / 17. RY*( 6) N 1 1.12 1.28 0.034 11. LP ( 1) N 4 / 55. BD*( 1) N 1 - N 2 18.03 1.12 0.127 57. BD*( 2) N 1 - N 4 / 13. RY*( 2) N 1 3.44 2.21 0.160 57. BD*( 2) N 1 - N 4 / 19. RY*( 8) N 1 1.36 0.56 0.051 57. BD*( 2) N 1 - N 4 / 20. RY*( 9) N 1 0.74 0.57 0.038 57. BD*( 2) N 1 - N 4 / 26. RY*( 1) N 2 1.19 0.65 0.051 57. BD*( 2) N 1 - N 4 / 41. RY*( 1) N 4 7.88 0.66 0.133 57. BD*( 2) N 1 - N 4 / 52. RY*( 12) N 4 1.43 2.07 0.100 58. BD*( 3) N 1 - N 4 / 14. RY*( 3) N 1 1.02 1.86 0.120 58. BD*( 3) N 1 - N 4 / 15. RY*( 4) N 1 0.57 1.29 0.076 58. BD*( 3) N 1 - N 4 / 42. RY*( 2) N 4 3.97 0.69 0.145 58. BD*( 3) N 1 - N 4 / 44. RY*( 4) N 4 0.73 0.72 0.064 58. BD*( 3) N 1 - N 4 / 53. RY*( 13) N 4 0.51 2.17 0.093 58. BD*( 3) N 1 - N 4 / 56. BD*( 1) N 1 - N 4 9.31 0.66 0.202 58. BD*( 3) N 1 - N 4 / 59. BD*( 1) N 2 - H 3 1.33 0.39 0.061 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (HN3) 1. BD ( 1) N 1 - N 2 1.99620 -1.08314 56(g),43(v),42(v) 2. BD ( 1) N 1 - N 4 1.99812 -1.17313 55(g),28(v),12(g) 3. BD ( 2) N 1 - N 4 1.99626 -0.47594 57(g),26(v) 4. BD ( 3) N 1 - N 4 1.98713 -0.53026 59(v),27(v),55(g),58(g) 5. BD ( 1) N 2 - H 3 1.92137 -0.64096 58(v),56(v),14(v) 6. CR ( 1) N 1 1.99960 -14.37064 28(v),44(v),43(v) 7. CR ( 1) N 2 1.99950 -14.25682 56(v),12(v),16(v) 8. CR ( 1) N 4 1.99967 -14.21482 55(v),12(v) 9. LP ( 1) N 2 1.81999 -0.48575 56(v),58(v),12(v),59(g) 14(v),55(g),40(v) 10. LP ( 2) N 2 1.52055 -0.24832 57(v),13(v),26(g),19(v) 37(g) 11. LP ( 1) N 4 1.96932 -0.63051 55(v),12(v),17(v),16(v) 15(v) 12. RY*( 1) N 1 0.01452 0.91076 13. RY*( 2) N 1 0.00737 2.17243 14. RY*( 3) N 1 0.00506 1.88651 15. RY*( 4) N 1 0.00170 1.31599 16. RY*( 5) N 1 0.00008 1.44398 17. RY*( 6) N 1 0.00001 0.64935 18. RY*( 7) N 1 0.00001 2.73419 19. RY*( 8) N 1 0.00000 0.52235 20. RY*( 9) N 1 0.00000 0.53087 21. RY*( 10) N 1 0.00001 2.78373 22. RY*( 11) N 1 0.00000 1.63373 23. RY*( 12) N 1 0.00000 0.60893 24. RY*( 13) N 1 0.00000 0.53442 25. RY*( 14) N 1 0.00000 1.89233 26. RY*( 1) N 2 0.00374 0.60697 27. RY*( 2) N 2 0.00372 0.81132 28. RY*( 3) N 2 0.00053 0.90198 29. RY*( 4) N 2 0.00005 1.07150 30. RY*( 5) N 2 0.00004 1.50974 31. RY*( 6) N 2 0.00000 3.37596 32. RY*( 7) N 2 0.00000 0.50687 33. RY*( 8) N 2 0.00000 1.54698 34. RY*( 9) N 2 0.00000 0.43950 35. RY*( 10) N 2 0.00000 0.40714 36. RY*( 11) N 2 0.00000 1.66754 37. RY*( 12) N 2 0.00000 1.96101 38. RY*( 13) N 2 0.00000 2.11032 39. RY*( 14) N 2 0.00000 1.94801 40. RY*( 1) H 3 0.00076 0.53753 41. RY*( 1) N 4 0.00557 0.62255 42. RY*( 2) N 4 0.00280 0.71570 43. RY*( 3) N 4 0.00183 0.85173 44. RY*( 4) N 4 0.00017 0.74715 45. RY*( 5) N 4 0.00001 0.38284 46. RY*( 6) N 4 0.00000 3.52229 47. RY*( 7) N 4 0.00001 0.29097 48. RY*( 8) N 4 0.00000 0.97782 49. RY*( 9) N 4 0.00000 0.42048 50. RY*( 10) N 4 0.00000 2.15609 51. RY*( 11) N 4 0.00000 1.73509 52. RY*( 12) N 4 0.00000 2.02778 53. RY*( 13) N 4 0.00000 2.20113 54. RY*( 14) N 4 0.00000 1.87241 55. BD*( 1) N 1 - N 2 0.02134 0.48491 56. BD*( 1) N 1 - N 4 0.03632 0.68743 57. BD*( 2) N 1 - N 4 0.46651 -0.04166 41(g),13(g),52(g),19(g) 26(v),20(g) 58. BD*( 3) N 1 - N 4 0.20386 0.02629 56(g),42(g),59(v),14(g) 44(g),15(g),53(g) 59. BD*( 1) N 2 - H 3 0.01625 0.41569 ------------------------------- Total Lewis 21.20771 ( 96.3987%) Valence non-Lewis 0.74428 ( 3.3831%) Rydberg non-Lewis 0.04801 ( 0.2182%) ------------------------------- Total unit 1 22.00000 (100.0000%) Charge unit 1 0.00000 1|1|UNPC-CHWS-LAP44|SP|RB3LYP|6-31+G(d)|H1N3|JA2209|02-Feb-2012|0||# b 3lyp/6-31+g(d) pop=(nbo,full) geom=connectivity||Title Card Required|| 0,1|N,0,0.,0.111536,0.|N,0,0.148022,-1.1235,0.|H,0,1.141983,-1.363589, 0.|N,0,-0.311162,1.206763,0.||Version=IA32W-G09RevB.01|State=1-A'|HF=- 164.7900872|RMSD=3.692e-009|Dipole=0.7593378,-0.233619,0.|Quadrupole=2 .0968586,-2.0636257,-0.0332329,-1.436519,0.,0.|PG=CS [SG(H1N3)]||@ Cherishing children is the mark of a civilized society. -- Joan Ganz Cooney Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 02 16:14:10 2012.