Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1072. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.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, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 16-Oct-2014 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\rs6112\Yr3CompLab\RS_NH3_populationanalysis.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # b3lyp/6-31g(d,p) nosymm pop=(nbo,full) geom=connectivity integral=gr id=ultrafine ---------------------------------------------------------------------- 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=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 99/5=1,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N -0.52856 0.22523 -0.00001 H -0.13112 -0.71196 0.00003 H -0.1311 0.69378 0.81164 H -0.13115 0.69383 -0.81166 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.528557 0.225229 -0.000005 2 1 0 -0.131117 -0.711956 0.000033 3 1 0 -0.131100 0.693781 0.811635 4 1 0 -0.131148 0.693835 -0.811663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017975 0.000000 3 H 1.017975 1.623205 0.000000 4 H 1.017995 1.623298 1.623298 0.000000 Symmetry turned off by external request. Stoichiometry H3N Framework group C1[X(H3N)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 293.7441372 293.7093482 190.3058806 Standard basis: 6-31G(d,p) (6D, 7F) 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8944112003 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 2.18D-02 NBF= 30 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 30 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=992383. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5577687215 A.U. after 9 cycles NFock= 9 Conv=0.92D-08 -V/T= 2.0091 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.30568 -0.84465 -0.45030 -0.45029 -0.25317 Alpha virt. eigenvalues -- 0.07985 0.16922 0.16923 0.67850 0.67853 Alpha virt. eigenvalues -- 0.71437 0.87555 0.87555 0.88552 1.13371 Alpha virt. eigenvalues -- 1.41877 1.41880 1.83051 2.09376 2.24216 Alpha virt. eigenvalues -- 2.24223 2.34638 2.34641 2.79254 2.95065 Alpha virt. eigenvalues -- 2.95070 3.19851 3.42892 3.42897 3.90461 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.30568 -0.84465 -0.45030 -0.45029 -0.25317 1 1 N 1S 0.99274 -0.20027 0.00001 0.00000 0.07653 2 2S 0.03460 0.41531 -0.00001 0.00000 -0.16190 3 2PX 0.00146 0.10802 0.00002 0.00001 0.55313 4 2PY 0.00000 -0.00001 -0.23869 0.41504 0.00001 5 2PZ 0.00000 0.00001 0.41504 0.23869 -0.00002 6 3S 0.00385 0.41233 -0.00003 0.00000 -0.35250 7 3PX -0.00028 0.04823 0.00001 0.00000 0.45262 8 3PY 0.00000 0.00000 -0.11488 0.19976 0.00000 9 3PZ 0.00000 0.00000 0.19975 0.11488 -0.00002 10 4XX -0.00810 -0.01070 0.00000 0.00000 0.03761 11 4YY -0.00795 -0.00785 0.00587 -0.01021 -0.00275 12 4ZZ -0.00795 -0.00785 -0.00587 0.01021 -0.00275 13 4XY 0.00000 0.00000 -0.01487 0.02585 0.00000 14 4XZ 0.00000 0.00000 0.02585 0.01487 0.00000 15 4YZ 0.00000 0.00000 0.01179 0.00678 0.00000 16 2 H 1S 0.00011 0.14703 0.14080 -0.24482 0.06579 17 2S -0.00042 0.02021 0.10458 -0.18185 0.06993 18 3PX 0.00007 -0.00522 -0.00343 0.00596 0.01563 19 3PY -0.00024 0.01834 0.00353 -0.00614 0.00422 20 3PZ 0.00000 0.00000 0.01136 0.00653 0.00000 21 3 H 1S 0.00011 0.14703 0.14162 0.24434 0.06579 22 2S -0.00042 0.02021 0.10519 0.18150 0.06993 23 3PX 0.00007 -0.00522 -0.00345 -0.00595 0.01563 24 3PY 0.00012 -0.00917 -0.01160 0.00263 -0.00211 25 3PZ 0.00021 -0.01588 0.00259 -0.00859 -0.00365 26 4 H 1S 0.00011 0.14702 -0.28242 0.00048 0.06580 27 2S -0.00042 0.02021 -0.20977 0.00036 0.06994 28 3PX 0.00007 -0.00522 0.00687 -0.00001 0.01563 29 3PY 0.00012 -0.00917 0.00356 0.01134 -0.00211 30 3PZ -0.00021 0.01588 -0.00612 0.00656 0.00365 6 7 8 9 10 V V V V V Eigenvalues -- 0.07985 0.16922 0.16923 0.67850 0.67853 1 1 N 1S -0.12779 0.00000 0.00000 0.00000 0.00000 2 2S 0.16740 0.00000 0.00000 0.00000 0.00000 3 2PX 0.19606 0.00001 0.00000 0.00000 -0.00005 4 2PY 0.00001 -0.21212 -0.35783 -0.29990 0.17328 5 2PZ -0.00002 0.35783 -0.21211 -0.17328 -0.29989 6 3S 1.81053 0.00010 0.00000 0.00000 0.00004 7 3PX 0.47374 0.00005 -0.00001 0.00001 0.00008 8 3PY 0.00000 -0.51110 -0.86219 0.94175 -0.54420 9 3PZ -0.00002 0.86221 -0.51109 0.54415 0.94184 10 4XX -0.03140 0.00000 0.00000 0.00000 -0.00001 11 4YY -0.04056 -0.00318 -0.00536 0.10218 -0.05902 12 4ZZ -0.04056 0.00318 0.00536 -0.10218 0.05906 13 4XY 0.00000 -0.00739 -0.01246 -0.07472 0.04318 14 4XZ 0.00000 0.01246 -0.00739 -0.04318 -0.07473 15 4YZ 0.00000 -0.00619 0.00367 -0.06817 -0.11799 16 2 H 1S -0.05315 -0.05258 -0.08872 0.66785 -0.38584 17 2S -0.91767 -0.83218 -1.40380 -0.13042 0.07523 18 3PX -0.00265 -0.00275 -0.00463 0.01382 -0.00799 19 3PY 0.00815 0.00007 0.00012 0.00720 -0.00417 20 3PZ 0.00000 0.00693 -0.00411 0.02707 0.04686 21 3 H 1S -0.05315 -0.05052 0.08991 -0.66811 -0.38539 22 2S -0.91767 -0.79969 1.42256 0.13047 0.07514 23 3PX -0.00265 -0.00264 0.00469 -0.01383 -0.00798 24 3PY -0.00407 -0.00611 -0.00336 0.02702 -0.03852 25 3PZ -0.00706 0.00345 0.00208 -0.00728 0.02705 26 4 H 1S -0.05317 0.10312 -0.00119 0.00026 0.77139 27 2S -0.91773 1.63172 -0.01876 -0.00005 -0.15057 28 3PX -0.00265 0.00539 -0.00006 0.00001 0.01597 29 3PY -0.00408 -0.00001 -0.00698 0.04687 -0.00418 30 3PZ 0.00706 -0.00016 -0.00403 0.02706 0.00720 11 12 13 14 15 V V V V V Eigenvalues -- 0.71437 0.87555 0.87555 0.88552 1.13371 1 1 N 1S -0.01152 -0.00006 0.00000 0.06787 -0.07921 2 2S 0.12800 0.00055 -0.00001 -0.67778 -1.49881 3 2PX -0.96691 0.00004 0.00001 -0.07971 -0.15967 4 2PY -0.00002 0.44901 0.76549 0.00035 0.00000 5 2PZ 0.00005 -0.76549 0.44901 -0.00061 0.00000 6 3S 0.16742 -0.00082 0.00001 1.06769 3.94923 7 3PX 1.13533 0.00011 -0.00002 -0.05475 0.74729 8 3PY 0.00003 -0.78385 -1.33631 -0.00056 -0.00006 9 3PZ -0.00007 1.33634 -0.78384 0.00099 0.00008 10 4XX 0.04337 0.00018 -0.00001 -0.21488 -0.04253 11 4YY 0.08155 0.07385 0.12598 0.05904 -0.37782 12 4ZZ 0.08155 -0.07394 -0.12598 0.05893 -0.37783 13 4XY 0.00000 -0.06511 -0.11101 -0.00007 0.00002 14 4XZ 0.00001 0.11100 -0.06511 0.00013 -0.00004 15 4YZ 0.00000 0.14546 -0.08533 0.00012 0.00001 16 2 H 1S -0.00343 0.23316 0.39841 0.64651 -0.30288 17 2S -0.20536 -0.80137 -1.36703 -0.58685 -0.77976 18 3PX 0.00869 0.03895 0.06639 -0.01073 0.08699 19 3PY -0.05280 -0.07476 -0.12759 -0.11201 0.01878 20 3PZ 0.00000 -0.03136 0.01840 -0.00003 -0.00001 21 3 H 1S -0.00343 0.22765 -0.40157 0.64652 -0.30288 22 2S -0.20536 -0.78247 1.37793 -0.58687 -0.77976 23 3PX 0.00870 0.03804 -0.06693 -0.01073 0.08699 24 3PY 0.02640 0.06387 -0.04874 0.05603 -0.00938 25 3PZ 0.04573 0.04741 -0.12036 0.09699 -0.01627 26 4 H 1S -0.00347 -0.46240 0.00319 0.64586 -0.30282 27 2S -0.20536 1.58524 -0.01092 -0.58498 -0.77969 28 3PX 0.00869 -0.07695 0.00053 -0.01084 0.08702 29 3PY 0.02640 -0.07378 0.03199 0.05591 -0.00939 30 3PZ -0.04572 0.12830 0.01729 -0.09685 0.01627 16 17 18 19 20 V V V V V Eigenvalues -- 1.41877 1.41880 1.83051 2.09376 2.24216 1 1 N 1S 0.00000 0.00000 -0.06529 0.00000 -0.00001 2 2S -0.00005 0.00000 -0.65056 0.00000 -0.00005 3 2PX -0.00002 0.00000 -0.01947 0.00000 -0.00001 4 2PY 0.00967 -0.01673 0.00000 -0.00006 0.07964 5 2PZ -0.01674 -0.00966 0.00000 -0.00003 -0.13747 6 3S 0.00012 0.00000 1.92969 0.00000 0.00018 7 3PX 0.00001 0.00000 0.68220 0.00000 0.00008 8 3PY 0.07774 -0.13463 -0.00001 0.00021 -0.34684 9 3PZ -0.13463 -0.07774 0.00000 0.00012 0.59864 10 4XX 0.00008 0.00001 -0.87790 0.00000 -0.00004 11 4YY -0.17893 0.30978 0.25681 -0.00013 0.19498 12 4ZZ 0.17882 -0.30979 0.25685 0.00013 -0.19496 13 4XY -0.25896 0.44848 -0.00001 0.00010 -0.11343 14 4XZ 0.44846 0.25896 0.00005 0.00006 0.19579 15 4YZ -0.35771 -0.20656 -0.00004 0.00009 0.38858 16 2 H 1S 0.03715 -0.06438 -0.47182 0.00018 -0.26231 17 2S 0.01382 -0.02398 -0.28016 0.00001 -0.00268 18 3PX 0.13495 -0.23366 -0.22797 -0.00008 0.17781 19 3PY 0.05137 -0.08891 -0.00653 -0.00010 0.23645 20 3PZ 0.23818 0.13752 0.00005 0.58766 -0.29910 21 3 H 1S 0.03715 0.06438 -0.47182 -0.00018 -0.26094 22 2S 0.01382 0.02398 -0.28016 -0.00001 -0.00266 23 3PX 0.13492 0.23368 -0.22797 0.00008 0.17688 24 3PY -0.23196 0.07461 0.00323 0.50888 0.14187 25 3PZ 0.07461 -0.14576 0.00568 -0.29391 -0.35351 26 4 H 1S -0.07436 0.00000 -0.47184 0.00000 0.52314 27 2S -0.02771 0.00000 -0.28012 0.00000 0.00524 28 3PX -0.26979 -0.00001 -0.22800 -0.00001 -0.35474 29 3PY 0.05132 0.23818 0.00326 -0.50904 0.23630 30 3PZ -0.08891 0.13751 -0.00564 -0.29390 -0.40824 21 22 23 24 25 V V V V V Eigenvalues -- 2.24223 2.34638 2.34641 2.79254 2.95065 1 1 N 1S 0.00000 0.00000 0.00000 0.00258 0.00000 2 2S 0.00000 0.00000 0.00000 -0.15528 0.00000 3 2PX 0.00000 0.00000 0.00000 0.09995 0.00000 4 2PY -0.13744 -0.15238 0.08748 0.00002 0.03148 5 2PZ -0.07963 -0.08747 -0.15240 -0.00003 0.01825 6 3S 0.00000 0.00000 0.00004 0.40945 0.00000 7 3PX 0.00001 0.00000 -0.00001 0.50871 0.00000 8 3PY 0.59857 -0.05339 0.03066 0.00000 -0.32278 9 3PZ 0.34679 -0.03065 -0.05342 -0.00002 -0.18713 10 4XX 0.00000 0.00001 -0.00004 0.76673 -0.00001 11 4YY -0.33651 -0.30233 0.17356 -0.29377 -0.56849 12 4ZZ 0.33651 0.30232 -0.17353 -0.29372 0.56851 13 4XY 0.19578 0.51139 -0.29352 -0.00004 -0.49007 14 4XZ 0.11343 0.29354 0.51137 0.00004 -0.28411 15 4YZ 0.22512 0.20038 0.34909 -0.00005 0.38059 16 2 H 1S 0.45266 0.29660 -0.17024 -0.07340 -0.00722 17 2S 0.00451 -0.23693 0.13599 -0.12522 -0.13447 18 3PX -0.30693 0.51008 -0.29276 -0.56272 -0.33471 19 3PY -0.40817 -0.03360 0.01931 -0.30777 -0.08722 20 3PZ -0.17348 0.15215 0.26516 0.00000 0.39765 21 3 H 1S -0.45345 -0.29575 -0.17173 -0.07340 0.00724 22 2S -0.00452 0.23624 0.13718 -0.12522 0.13475 23 3PX 0.30746 -0.50860 -0.29532 -0.56272 0.33542 24 3PY -0.35390 0.11617 -0.23871 0.15389 0.29853 25 3PZ -0.26782 -0.10575 0.11533 0.26654 -0.27329 26 4 H 1S 0.00079 -0.00086 0.34194 -0.07339 -0.00001 27 2S 0.00001 0.00069 -0.27319 -0.12527 -0.00028 28 3PX -0.00054 -0.00147 0.58820 -0.56261 -0.00069 29 3PY -0.29885 0.26474 0.02004 0.15389 0.68670 30 3PZ -0.17337 0.15296 -0.03319 -0.26654 0.39625 26 27 28 29 30 V V V V V Eigenvalues -- 2.95070 3.19851 3.42892 3.42897 3.90461 1 1 N 1S 0.00000 -0.20401 -0.00001 0.00000 -0.43094 2 2S 0.00008 0.72559 0.00006 0.00000 0.89697 3 2PX 0.00006 0.41188 0.00008 0.00001 -0.39008 4 2PY -0.01828 0.00000 -0.42206 0.72681 0.00002 5 2PZ 0.03152 -0.00001 0.72680 0.42207 -0.00002 6 3S 0.00004 2.02298 0.00016 0.00000 2.56982 7 3PX 0.00002 0.40232 0.00009 0.00001 0.18347 8 3PY 0.18712 0.00000 -0.49242 0.84789 -0.00001 9 3PZ -0.32276 0.00000 0.84797 0.49238 0.00001 10 4XX 0.00002 -0.69947 0.00004 0.00002 -1.34711 11 4YY 0.32965 -0.11252 0.41307 -0.71143 -1.76459 12 4ZZ -0.32960 -0.11234 -0.41309 0.71142 -1.76466 13 4XY 0.28412 -0.00002 -0.44684 0.76945 0.00001 14 4XZ -0.49005 0.00005 0.76949 0.44684 -0.00004 15 4YZ 0.65652 -0.00018 0.82136 0.47703 0.00007 16 2 H 1S 0.00417 -0.41674 -0.52302 0.90058 0.42435 17 2S 0.07790 -0.45540 -0.32511 0.55977 -0.38182 18 3PX 0.19408 0.28781 0.23311 -0.40148 -0.25281 19 3PY 0.05046 -0.66572 -0.55697 0.95901 0.43626 20 3PZ 0.68590 -0.00005 -0.07293 -0.04241 0.00002 21 3 H 1S 0.00415 -0.41674 -0.51848 -0.90320 0.42435 22 2S 0.07741 -0.45540 -0.32229 -0.56140 -0.38182 23 3PX 0.19286 0.28782 0.23110 0.40267 -0.25282 24 3PY -0.62032 0.33290 0.33941 0.44449 -0.21814 25 3PZ 0.30024 0.57650 0.44159 0.85396 -0.37780 26 4 H 1S -0.00834 -0.41682 1.04130 0.00262 0.42435 27 2S -0.15542 -0.45542 0.64730 0.00163 -0.38181 28 3PX -0.38692 0.28788 -0.46415 -0.00117 -0.25282 29 3PY 0.04919 0.33290 -0.55428 -0.07439 -0.21814 30 3PZ -0.08804 -0.57661 0.96048 -0.03973 0.37783 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.06299 2 2S -0.12242 0.39978 3 2PX 0.04429 -0.08928 0.63525 4 2PY 0.00000 0.00000 0.00000 0.45846 5 2PZ 0.00000 0.00000 -0.00001 0.00001 0.45846 6 3S -0.21145 0.45690 -0.30087 0.00000 0.00000 7 3PX 0.04941 -0.10652 0.51113 0.00000 -0.00001 8 3PY 0.00000 0.00000 0.00000 0.22065 0.00000 9 3PZ 0.00000 0.00000 -0.00001 0.00000 0.22065 10 4XX -0.00603 -0.02163 0.03927 0.00000 0.00000 11 4YY -0.01305 -0.00618 -0.00476 -0.01128 0.00000 12 4ZZ -0.01305 -0.00618 -0.00476 0.01128 0.00000 13 4XY 0.00000 0.00000 0.00000 0.02856 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.02856 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.01303 16 2 H 1S -0.04860 0.10083 0.10455 -0.27043 0.00000 17 2S 0.00179 -0.00589 0.08173 -0.20088 -0.00001 18 3PX 0.00462 -0.00939 0.01617 0.00658 0.00000 19 3PY -0.00717 0.01385 0.00863 -0.00678 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.01255 21 3 H 1S -0.04860 0.10083 0.10456 0.13521 0.23420 22 2S 0.00179 -0.00589 0.08173 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 -0.04860 0.10083 0.10455 0.13521 -0.23420 27 2S 0.00178 -0.00589 0.08173 0.10043 -0.17396 28 3PX 0.00462 -0.00939 0.01617 -0.00329 0.00570 29 3PY 0.00359 -0.00692 -0.00431 0.00772 0.00837 30 3PZ -0.00621 0.01199 0.00747 0.00837 -0.00195 6 7 8 9 10 6 3S 0.58858 7 3PX -0.27933 0.41438 8 3PY 0.00000 0.00000 0.10620 9 3PZ 0.00000 -0.00001 0.00000 0.10620 10 4XX -0.03540 0.03302 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 0.07374 -0.13016 0.00000 0.00180 17 2S -0.03265 0.06525 -0.09668 -0.00001 0.00483 18 3PX -0.01532 0.01365 0.00317 0.00000 0.00129 19 3PY 0.01215 0.00559 -0.00326 0.00000 -0.00007 20 3PZ 0.00000 0.00000 0.00000 0.00604 0.00000 21 3 H 1S 0.07486 0.07374 0.06508 0.11272 0.00180 22 2S -0.03265 0.06525 0.04834 0.08372 0.00483 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 0.07487 0.07374 0.06508 -0.11272 0.00180 27 2S -0.03264 0.06526 0.04834 -0.08372 0.00483 28 3PX -0.01532 0.01365 -0.00158 0.00274 0.00129 29 3PY -0.00607 -0.00279 0.00371 0.00403 0.00004 30 3PZ 0.01052 0.00484 0.00403 -0.00094 -0.00006 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 0.00398 -0.00933 -0.01684 0.00000 0.00000 17 2S 0.00425 -0.00564 -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 -0.00600 0.00066 0.00842 0.01459 0.00665 22 2S -0.00317 0.00178 0.00626 0.01084 0.00494 23 3PX 0.00008 -0.00009 -0.00020 -0.00036 -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 -0.00600 0.00066 0.00842 -0.01459 -0.00665 27 2S -0.00317 0.00178 0.00626 -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 0.21141 17 2S 0.13363 0.09861 18 3PX -0.00336 -0.00091 0.00064 19 3PY 0.00995 0.00430 -0.00016 0.00081 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00034 21 3 H 1S -0.02786 -0.04410 0.00246 0.00395 0.00641 22 2S -0.04410 -0.03341 0.00342 -0.00015 0.00476 23 3PX 0.00246 0.00342 0.00050 -0.00001 -0.00016 24 3PY -0.00753 -0.00405 0.00014 -0.00047 -0.00023 25 3PZ -0.00021 0.00251 -0.00007 -0.00049 -0.00005 26 4 H 1S -0.02787 -0.04410 0.00246 0.00395 -0.00641 27 2S -0.04410 -0.03341 0.00342 -0.00015 -0.00476 28 3PX 0.00246 0.00342 0.00050 -0.00001 0.00016 29 3PY -0.00753 -0.00405 0.00014 -0.00047 0.00023 30 3PZ 0.00021 -0.00251 0.00007 0.00049 -0.00005 21 22 23 24 25 21 3 H 1S 0.21141 22 2S 0.13363 0.09861 23 3PX -0.00336 -0.00091 0.00064 24 3PY -0.00497 -0.00215 0.00008 0.00046 25 3PZ -0.00861 -0.00373 0.00014 0.00020 0.00069 26 4 H 1S -0.02787 -0.04410 0.00246 0.00358 -0.00662 27 2S -0.04410 -0.03341 0.00342 0.00420 -0.00225 28 3PX 0.00246 0.00342 0.00050 -0.00013 0.00009 29 3PY 0.00358 0.00420 -0.00013 0.00015 0.00013 30 3PZ 0.00662 0.00225 -0.00009 -0.00013 -0.00068 26 27 28 29 30 26 4 H 1S 0.21141 27 2S 0.13363 0.09861 28 3PX -0.00336 -0.00091 0.00064 29 3PY -0.00497 -0.00215 0.00008 0.00046 30 3PZ 0.00861 0.00373 -0.00014 -0.00020 0.00069 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.06299 2 2S -0.02720 0.39978 3 2PX 0.00000 0.00000 0.63525 4 2PY 0.00000 0.00000 0.00000 0.45846 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.45846 6 3S -0.03634 0.35433 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 0.11458 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 0.02604 0.01324 0.08075 0.00000 17 2S 0.00014 -0.00249 0.00622 0.03604 0.00000 18 3PX -0.00009 0.00117 0.00107 0.00125 0.00000 19 3PY -0.00034 0.00408 0.00164 0.00205 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00185 21 3 H 1S -0.00165 0.02604 0.01324 0.02018 0.06056 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 0.02603 0.01324 0.02019 0.06056 27 2S 0.00014 -0.00249 0.00622 0.00901 0.02703 28 3PX -0.00009 0.00117 0.00107 0.00031 0.00094 29 3PY -0.00009 0.00102 0.00041 0.00027 0.00163 30 3PZ -0.00026 0.00306 0.00123 0.00163 0.00037 6 7 8 9 10 6 3S 0.58858 7 3PX 0.00000 0.41438 8 3PY 0.00000 0.00000 0.10620 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 0.06631 0.00000 0.00036 17 2S -0.02294 0.01370 0.04786 0.00000 0.00188 18 3PX 0.00128 0.00263 0.00036 0.00000 0.00008 19 3PY 0.00239 0.00064 0.00009 0.00000 -0.00002 20 3PZ 0.00000 0.00000 0.00000 0.00145 0.00000 21 3 H 1S 0.03036 0.01593 0.01658 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 0.03036 0.01593 0.01658 0.04973 0.00036 27 2S -0.02293 0.01370 0.01197 0.03590 0.00188 28 3PX 0.00128 0.00263 0.00009 0.00027 0.00008 29 3PY 0.00060 0.00016 0.00065 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 0.00178 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 0.00181 -0.00134 0.00386 0.00000 0.00000 17 2S 0.00188 -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 -0.00133 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 -0.00133 0.00025 0.00097 0.00290 0.00156 27 2S -0.00125 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 0.21141 17 2S 0.08797 0.09861 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 -0.00844 0.00000 0.00014 0.00013 22 2S -0.00844 -0.01565 0.00000 -0.00002 0.00028 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00027 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 -0.00844 0.00000 0.00014 0.00013 27 2S -0.00844 -0.01564 0.00000 -0.00002 0.00028 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00027 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 0.21141 22 2S 0.08797 0.09861 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 0.00000 0.00027 27 2S -0.00844 -0.01564 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 0.21141 27 2S 0.08797 0.09861 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 0.79169 3 2PX 0.96721 4 2PY 0.75594 5 2PZ 0.75594 6 3S 0.90994 7 3PX 0.77850 8 3PY 0.39490 9 3PZ 0.39489 10 4XX -0.02764 11 4YY -0.00879 12 4ZZ -0.00879 13 4XY 0.00869 14 4XZ 0.00869 15 4YZ 0.00389 16 2 H 1S 0.51679 17 2S 0.21970 18 3PX 0.00837 19 3PY 0.01165 20 3PZ 0.00448 21 3 H 1S 0.51679 22 2S 0.21970 23 3PX 0.00837 24 3PY 0.00627 25 3PZ 0.00986 26 4 H 1S 0.51678 27 2S 0.21971 28 3PX 0.00837 29 3PY 0.00627 30 3PZ 0.00986 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.703116 0.337973 0.337973 0.337972 2 H 0.337973 0.487756 -0.032373 -0.032366 3 H 0.337973 -0.032373 0.487756 -0.032366 4 H 0.337972 -0.032366 -0.032366 0.487745 Mulliken charges: 1 1 N -0.717033 2 H 0.239010 3 H 0.239010 4 H 0.239014 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 35.1561 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8464 Y= 0.0000 Z= 0.0000 Tot= 1.8464 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.2341 YY= -6.1592 ZZ= -6.1590 XY= 0.4158 XZ= 0.0001 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7167 YY= 1.3582 ZZ= 1.3585 XY= 0.4158 XZ= 0.0001 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 13.2532 YYY= -4.9305 ZZZ= 0.0000 XYY= 3.4642 XXY= -2.3050 XXZ= 0.0000 XZZ= 3.3705 YZZ= -0.6182 YYZ= -0.0001 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -21.6308 YYYY= -12.2836 ZZZZ= -9.7163 XXXY= 2.9850 XXXZ= -0.0001 YYYX= 2.3017 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.5201 XXZZ= -5.0010 YYZZ= -3.2048 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.7559 N-N= 1.189441120033D+01 E-N=-1.556683338158D+02 KE= 5.604579852053D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.305682 21.960789 2 O -0.844655 1.812562 3 O -0.450304 1.310093 4 O -0.450289 1.310115 5 O -0.253174 1.629339 6 V 0.079851 1.024148 7 V 0.169224 1.055080 8 V 0.169226 1.055081 9 V 0.678500 1.653209 10 V 0.678530 1.653227 11 V 0.714369 2.707938 12 V 0.875548 2.900611 13 V 0.875553 2.900600 14 V 0.885518 2.592065 15 V 1.133714 2.047998 16 V 1.418773 2.413192 17 V 1.418803 2.413221 18 V 1.830513 2.869829 19 V 2.093763 2.922615 20 V 2.242158 3.247998 21 V 2.242228 3.248054 22 V 2.346381 3.392875 23 V 2.346414 3.392898 24 V 2.792537 3.726735 25 V 2.950655 3.924489 26 V 2.950702 3.924551 27 V 3.198510 5.751688 28 V 3.428921 5.351846 29 V 3.428966 5.351887 30 V 3.904609 8.821249 Total kinetic energy from orbitals= 5.604579852053D+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 ( 268435344 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99982 -14.16809 2 N 1 S Val( 2S) 1.53303 -0.57737 3 N 1 S Ryd( 3S) 0.00043 1.20834 4 N 1 S Ryd( 4S) 0.00000 3.73005 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 -0.16298 8 N 1 py Ryd( 3p) 0.00158 0.77568 9 N 1 pz Val( 2p) 1.37252 -0.16298 10 N 1 pz Ryd( 3p) 0.00158 0.77569 11 N 1 dxy Ryd( 3d) 0.00163 2.29429 12 N 1 dxz Ryd( 3d) 0.00163 2.29432 13 N 1 dyz Ryd( 3d) 0.00016 2.41117 14 N 1 dx2y2 Ryd( 3d) 0.00149 2.16256 15 N 1 dz2 Ryd( 3d) 0.00060 2.32834 16 H 2 S Val( 1S) 0.62250 0.13596 17 H 2 S Ryd( 2S) 0.00093 0.57863 18 H 2 px Ryd( 2p) 0.00066 2.40556 19 H 2 py Ryd( 2p) 0.00053 2.93333 20 H 2 pz Ryd( 2p) 0.00034 2.31980 21 H 3 S Val( 1S) 0.62250 0.13596 22 H 3 S Ryd( 2S) 0.00093 0.57863 23 H 3 px Ryd( 2p) 0.00066 2.40557 24 H 3 py Ryd( 2p) 0.00039 2.47316 25 H 3 pz Ryd( 2p) 0.00048 2.77996 26 H 4 S Val( 1S) 0.62249 0.13594 27 H 4 S Ryd( 2S) 0.00093 0.57863 28 H 4 px Ryd( 2p) 0.00066 2.40553 29 H 4 py Ryd( 2p) 0.00039 2.47316 30 H 4 pz Ryd( 2p) 0.00048 2.77993 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -1.12515 1.99982 6.11104 0.01429 8.12515 H 2 0.37505 0.00000 0.62250 0.00246 0.62495 H 3 0.37505 0.00000 0.62250 0.00246 0.62495 H 4 0.37505 0.00000 0.62249 0.00246 0.62495 ======================================================================= * Total * 0.00000 1.99982 7.97852 0.02166 10.00000 Natural Population -------------------------------------------------------- Core 1.99982 ( 99.9908% of 2) Valence 7.97852 ( 99.7316% of 8) Natural Minimal Basis 9.97834 ( 99.7834% of 10) Natural Rydberg Basis 0.02166 ( 0.2166% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.53)2p( 4.58)3p( 0.01)3d( 0.01) H 2 1S( 0.62) H 3 1S( 0.62) H 4 1S( 0.62) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 9.99429 0.00571 1 3 0 1 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99982 ( 99.991% of 2) Valence Lewis 7.99447 ( 99.931% of 8) ================== ============================ Total Lewis 9.99429 ( 99.943% of 10) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 10) Rydberg non-Lewis 0.00571 ( 0.057% of 10) ================== ============================ Total non-Lewis 0.00571 ( 0.057% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99909) BD ( 1) N 1 - H 2 ( 68.83%) 0.8297* N 1 s( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%) -0.0001 -0.4986 -0.0059 0.0000 -0.2910 0.0052 0.8155 0.0277 0.0000 0.0000 0.0281 0.0000 0.0000 0.0032 0.0082 ( 31.17%) 0.5583* H 2 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0000 0.0072 -0.0289 0.0000 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 0.0240 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( 24.87%)p 3.02( 75.05%)d 0.00( 0.09%) 0.0001 0.4986 0.0059 0.0000 0.2909 -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 4 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 -0.0072 -0.0145 0.0250 4. (1.99982) CR ( 1) N 1 s(100.00%) 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99721) LP ( 1) N 1 s( 25.38%)p 2.94( 74.52%)d 0.00( 0.10%) 0.0001 0.5036 -0.0120 0.0000 -0.8618 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( 72.77%)p 0.37( 27.23%) 0.0038 0.8531 0.5218 -0.0017 -0.0001 17. (0.00045) RY*( 2) H 2 s( 26.59%)p 2.76( 73.41%) -0.0017 0.5157 -0.8435 -0.1501 -0.0007 18. (0.00034) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0004 -0.0005 -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%) 0.0038 0.8531 0.5218 0.0009 0.0014 21. (0.00045) RY*( 2) H 3 s( 26.59%)p 2.76( 73.41%) -0.0017 0.5157 -0.8435 0.0756 0.1296 22. (0.00034) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0004 -0.0005 -0.8660 0.5000 23. (0.00000) RY*( 4) H 3 s( 0.72%)p99.99( 99.28%) 24. (0.00112) RY*( 1) H 4 s( 72.76%)p 0.37( 27.24%) 0.0038 0.8530 0.5219 0.0009 -0.0015 25. (0.00045) RY*( 2) H 4 s( 26.61%)p 2.76( 73.39%) -0.0017 0.5158 -0.8435 0.0750 -0.1299 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 ( 31.17%) 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( 24.87%)p 3.02( 75.05%)d 0.00( 0.09%) ( 68.83%) -0.8297* H 4 s( 99.91%)p 0.00( 0.09%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) N 1 - H 2 90.0 293.0 90.0 288.7 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 4 142.9 49.7 145.1 55.9 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 -0.60417 2. BD ( 1) N 1 - H 3 1.99909 -0.60417 3. BD ( 1) N 1 - H 4 1.99909 -0.60416 4. CR ( 1) N 1 1.99982 -14.16768 5. LP ( 1) N 1 1.99721 -0.31756 24(v),16(v),20(v),17(v) 21(v),25(v) 6. RY*( 1) N 1 0.00000 1.20799 7. RY*( 2) N 1 0.00000 3.73005 8. RY*( 3) N 1 0.00000 0.73750 9. RY*( 4) N 1 0.00000 0.77341 10. RY*( 5) N 1 0.00000 0.77342 11. RY*( 6) N 1 0.00000 2.29039 12. RY*( 7) N 1 0.00000 2.29042 13. RY*( 8) N 1 0.00000 2.40937 14. RY*( 9) N 1 0.00000 2.16322 15. RY*( 10) N 1 0.00000 2.32729 16. RY*( 1) H 2 0.00112 1.11320 17. RY*( 2) H 2 0.00045 1.84853 18. RY*( 3) H 2 0.00034 2.31980 19. RY*( 4) H 2 0.00000 2.94717 20. RY*( 1) H 3 0.00112 1.11320 21. RY*( 2) H 3 0.00045 1.84853 22. RY*( 3) H 3 0.00034 2.31980 23. RY*( 4) H 3 0.00000 2.94717 24. RY*( 1) H 4 0.00112 1.11346 25. RY*( 2) H 4 0.00045 1.84828 26. RY*( 3) H 4 0.00034 2.31978 27. RY*( 4) H 4 0.00000 2.94711 28. BD*( 1) N 1 - H 2 0.00000 0.48618 29. BD*( 1) N 1 - H 3 0.00000 0.48618 30. BD*( 1) N 1 - H 4 0.00000 0.48615 ------------------------------- 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| IMPERIAL COLLEGE-CHWS-262|SP|RB3LYP|6-31G(d,p)|H3N1|RS6112|16-Oct -2014|0||# b3lyp/6-31g(d,p) nosymm pop=(nbo,full) geom=connectivity in tegral=grid=ultrafine||Title Card Required||0,1|N,0,-0.5285571,0.22522 881,-0.00000526|H,0,-0.13111713,-0.71195583,0.00003293|H,0,-0.13110003 ,0.69378063,0.81163511|H,0,-0.13114771,0.69383463,-0.81166278||Version =EM64W-G09RevD.01|HF=-56.5577687|RMSD=9.174e-009|Dipole=0.7264387,-0.0 000088,-0.0000001|Quadrupole=-2.0197946,1.0098174,1.0099772,0.3091695, 0.0000724,-0.0001321|PG=C01 [X(H3N1)]||@ IF YOU WANT TO LEARN FROM THE THEORETICAL PHYSICISTS ABOUT THE METHODS WHICH THEY USE, I ADVISE YOU TO FOLLOW THIS PRINCIPLE VERY STRICTLY: DON'T LISTEN TO THEIR WORDS; PAY ATTENTION, INSTEAD, TO THEIR ACTIONS. -- A.EINSTEIN, 1934 Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 16 15:37:37 2014.