Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86102/Gau-19136.inp" -scrdir="/home/scan-user-1/run/86102/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 19137. 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: ES64L-G09RevD.01 24-Apr-2013 23-Jan-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6328872.cx1b/rwf ---------------------------------------------------------------------- # b3lyp/6-31g(d,p) nosymm pop=(nbo,full) geom=connectivity int=ultrafi ne scf=conver=9 ---------------------------------------------------------------------- 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=2,6=9,38=5/2; 6/7=3,28=1,40=1/1,7; 99/5=1,9=1/99; -------------------- NH3 MO symcon sorted -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N -0.00001 -0.00001 -0.14808 H 0.00001 -0.93718 0.24938 H -0.81161 0.46859 0.24938 H 0.81162 0.46859 0.24933 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.000008 -0.000005 -0.148083 2 1 0 0.000005 -0.937175 0.249375 3 1 0 -0.811614 0.468591 0.249375 4 1 0 0.811617 0.468588 0.249333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017969 0.000000 3 H 1.017968 1.623239 0.000000 4 H 1.017966 1.623232 1.623231 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): 293.7343329 293.7317448 190.3135824 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 11.8945825220 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=992443. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -56.5577687231 A.U. after 10 cycles NFock= 10 Conv=0.75D-09 -V/T= 2.0091 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.30568 -0.84466 -0.45030 -0.45030 -0.25318 Alpha virt. eigenvalues -- 0.07985 0.16923 0.16923 0.67851 0.67851 Alpha virt. eigenvalues -- 0.71437 0.87556 0.87556 0.88554 1.13372 Alpha virt. eigenvalues -- 1.41878 1.41878 1.83051 2.09378 2.24222 Alpha virt. eigenvalues -- 2.24223 2.34640 2.34640 2.79258 2.95070 Alpha virt. eigenvalues -- 2.95070 3.19854 3.42897 3.42897 3.90461 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.30568 -0.84466 -0.45030 -0.45030 -0.25318 1 1 N 1S 0.99274 -0.20027 0.00000 0.00000 0.07653 2 2S 0.03460 0.41531 0.00000 0.00000 -0.16191 3 2PX 0.00000 0.00000 -0.19309 0.43812 0.00001 4 2PY 0.00000 0.00000 0.43812 0.19309 0.00001 5 2PZ 0.00146 0.10802 0.00000 -0.00001 0.55313 6 3S 0.00385 0.41232 0.00000 0.00000 -0.35251 7 3PX 0.00000 0.00000 -0.09293 0.21086 0.00001 8 3PY 0.00000 0.00000 0.21086 0.09293 0.00001 9 3PZ -0.00028 0.04823 0.00000 -0.00001 0.45261 10 4XX -0.00795 -0.00785 0.01078 0.00475 -0.00275 11 4YY -0.00795 -0.00785 -0.01078 -0.00475 -0.00275 12 4ZZ -0.00810 -0.01070 0.00000 0.00000 0.03761 13 4XY 0.00000 0.00000 -0.00549 0.01245 0.00000 14 4XZ 0.00000 0.00000 -0.01203 0.02729 0.00000 15 4YZ 0.00000 0.00000 0.02729 0.01203 0.00000 16 2 H 1S 0.00011 0.14703 -0.25843 -0.11390 0.06580 17 2S -0.00042 0.02021 -0.19196 -0.08460 0.06993 18 3PX 0.00000 0.00000 -0.00529 0.01199 0.00000 19 3PY -0.00024 0.01834 -0.00648 -0.00286 0.00422 20 3PZ 0.00007 -0.00522 0.00629 0.00277 0.01563 21 3 H 1S 0.00011 0.14703 0.22785 -0.16686 0.06580 22 2S -0.00042 0.02021 0.16925 -0.12394 0.06993 23 3PX -0.00021 0.01588 0.00882 0.00166 0.00365 24 3PY 0.00012 -0.00917 0.00385 0.01125 -0.00211 25 3PZ 0.00007 -0.00522 -0.00555 0.00406 0.01563 26 4 H 1S 0.00011 0.14703 0.03058 0.28076 0.06580 27 2S -0.00042 0.02021 0.02271 0.20854 0.06993 28 3PX 0.00021 -0.01588 -0.00718 -0.00539 -0.00365 29 3PY 0.00012 -0.00917 0.01090 -0.00475 -0.00211 30 3PZ 0.00007 -0.00522 -0.00074 -0.00683 0.01563 6 7 8 9 10 V V V V V Eigenvalues -- 0.07985 0.16923 0.16923 0.67851 0.67851 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 0.00000 -0.18208 -0.37400 -0.31481 0.14445 4 2PY 0.00000 0.37400 -0.18208 -0.14445 -0.31481 5 2PZ 0.19606 0.00000 0.00001 0.00000 0.00000 6 3S 1.81058 0.00000 -0.00001 0.00001 0.00000 7 3PX 0.00001 -0.43874 -0.90119 0.98863 -0.45363 8 3PY 0.00001 0.90119 -0.43874 0.45363 0.98863 9 3PZ 0.47376 0.00000 0.00003 -0.00002 0.00000 10 4XX -0.04056 -0.00560 0.00273 -0.04921 -0.10725 11 4YY -0.04056 0.00560 -0.00273 0.04921 0.10725 12 4ZZ -0.03140 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00315 0.00647 -0.12385 0.05682 14 4XZ 0.00000 -0.00634 -0.01302 -0.07844 0.03600 15 4YZ 0.00000 0.01302 -0.00634 -0.03599 -0.07845 16 2 H 1S -0.05315 0.09272 -0.04514 0.32168 0.70105 17 2S -0.91771 1.46728 -0.71433 -0.06278 -0.13682 18 3PX 0.00000 -0.00353 -0.00724 0.04919 -0.02257 19 3PY 0.00815 -0.00012 0.00006 0.00347 0.00756 20 3PZ -0.00265 0.00484 -0.00236 0.00666 0.01451 21 3 H 1S -0.05315 -0.08545 -0.05773 0.44629 -0.62910 22 2S -0.91771 -1.35228 -0.91353 -0.08710 0.12277 23 3PX 0.00706 0.00235 -0.00327 0.02624 0.00978 24 3PY -0.00408 0.00385 -0.00582 0.03582 0.03051 25 3PZ -0.00265 -0.00446 -0.00301 0.00924 -0.01302 26 4 H 1S -0.05315 -0.00727 0.10287 -0.76795 -0.07194 27 2S -0.91770 -0.11501 1.62788 0.14987 0.01404 28 3PX -0.00706 -0.00403 -0.00017 0.00970 -0.02627 29 3PY -0.00408 0.00695 0.00056 -0.00023 0.04705 30 3PZ -0.00265 -0.00038 0.00537 -0.01590 -0.00149 11 12 13 14 15 V V V V V Eigenvalues -- 0.71437 0.87556 0.87556 0.88554 1.13372 1 1 N 1S -0.01152 0.00000 0.00001 0.06787 -0.07922 2 2S 0.12801 0.00002 -0.00007 -0.67783 -1.49879 3 2PX -0.00002 0.39104 0.79666 -0.00008 0.00000 4 2PY -0.00001 -0.79666 0.39104 -0.00006 0.00000 5 2PZ -0.96690 0.00000 -0.00003 -0.07974 -0.15967 6 3S 0.16742 -0.00003 0.00011 1.06780 3.94925 7 3PX 0.00002 -0.68264 -1.39074 0.00012 0.00003 8 3PY 0.00001 1.39074 -0.68264 0.00010 0.00002 9 3PZ 1.13534 0.00000 0.00004 -0.05471 0.74733 10 4XX 0.08155 0.13110 -0.06435 0.05899 -0.37783 11 4YY 0.08155 -0.13111 0.06436 0.05897 -0.37783 12 4ZZ 0.04337 0.00000 -0.00002 -0.21488 -0.04251 13 4XY 0.00000 -0.07431 -0.15140 0.00001 0.00000 14 4XZ 0.00000 -0.05671 -0.11553 0.00000 0.00001 15 4YZ 0.00000 0.11554 -0.05671 0.00001 0.00000 16 2 H 1S -0.00346 -0.41464 0.20359 0.64625 -0.30288 17 2S -0.20536 1.42272 -0.69839 -0.58614 -0.77973 18 3PX 0.00000 0.01602 0.03264 0.00000 0.00000 19 3PY -0.05280 0.13279 -0.06519 -0.11195 0.01879 20 3PZ 0.00870 -0.06910 0.03392 -0.01077 0.08701 21 3 H 1S -0.00346 0.38355 0.25739 0.64626 -0.30288 22 2S -0.20536 -1.31611 -0.88300 -0.58619 -0.77974 23 3PX -0.04573 -0.11651 -0.05628 -0.09696 0.01627 24 3PY 0.02640 0.04388 0.06736 0.05597 -0.00939 25 3PZ 0.00870 0.06393 0.04288 -0.01077 0.08701 26 4 H 1S -0.00345 0.03105 -0.46077 0.64634 -0.30288 27 2S -0.20536 -0.10657 1.58120 -0.58641 -0.77974 28 3PX 0.04573 0.02675 -0.12658 0.09697 -0.01627 29 3PY 0.02640 -0.02645 -0.07591 0.05599 -0.00939 30 3PZ 0.00869 0.00518 -0.07680 -0.01076 0.08701 16 17 18 19 20 V V V V V Eigenvalues -- 1.41878 1.41878 1.83051 2.09378 2.24222 1 1 N 1S 0.00000 0.00000 -0.06529 0.00000 0.00000 2 2S 0.00000 0.00000 -0.65058 0.00000 0.00000 3 2PX 0.00799 -0.01760 0.00000 0.00000 0.06673 4 2PY -0.01760 -0.00799 0.00000 0.00000 -0.14413 5 2PZ 0.00000 0.00000 -0.01946 0.00000 0.00000 6 3S 0.00000 0.00001 1.92981 0.00000 0.00000 7 3PX 0.06424 -0.14156 0.00002 -0.00001 -0.29066 8 3PY -0.14156 -0.06424 0.00001 0.00001 0.62780 9 3PZ 0.00000 0.00001 0.68224 0.00000 0.00000 10 4XX -0.32576 -0.14782 0.25682 0.00001 0.35290 11 4YY 0.32576 0.14784 0.25683 -0.00001 -0.35290 12 4ZZ 0.00000 -0.00002 -0.87790 0.00000 0.00000 13 4XY 0.17071 -0.37613 0.00000 -0.00001 -0.18866 14 4XZ -0.21401 0.47158 -0.00003 0.00000 -0.09506 15 4YZ 0.47156 0.21402 -0.00002 0.00001 0.20531 16 2 H 1S -0.06769 -0.03072 -0.47185 0.00001 0.47472 17 2S -0.02521 -0.01144 -0.28017 0.00000 0.00478 18 3PX -0.11367 0.25045 0.00000 0.58771 0.14522 19 3PY -0.09351 -0.04243 -0.00653 0.00000 -0.42807 20 3PZ -0.24569 -0.11151 -0.22798 -0.00002 -0.32193 21 3 H 1S 0.06045 -0.04326 -0.47185 -0.00001 -0.42771 22 2S 0.02251 -0.01611 -0.28017 0.00000 -0.00431 23 3PX 0.15235 0.06007 -0.00566 -0.29385 0.23449 24 3PY 0.09687 0.22357 0.00326 -0.50897 -0.36520 25 3PZ 0.21940 -0.15703 -0.22798 0.00002 0.29005 26 4 H 1S 0.00724 0.07398 -0.47185 0.00000 -0.04702 27 2S 0.00270 0.02755 -0.28018 0.00000 -0.00047 28 3PX -0.14552 -0.07510 0.00565 -0.29385 0.13544 29 3PY 0.23205 -0.07429 0.00326 0.50896 -0.31937 30 3PZ 0.02628 0.26853 -0.22798 0.00000 0.03188 21 22 23 24 25 V V V V V Eigenvalues -- 2.24223 2.34640 2.34640 2.79258 2.95070 1 1 N 1S 0.00000 0.00000 0.00000 0.00259 0.00000 2 2S 0.00000 0.00000 0.00000 -0.15530 0.00001 3 2PX -0.14413 0.16298 0.06571 0.00000 0.03303 4 2PY -0.06673 0.06571 -0.16298 0.00000 0.01534 5 2PZ 0.00000 -0.00001 0.00000 0.09996 0.00000 6 3S 0.00002 -0.00001 0.00000 0.40948 0.00000 7 3PX 0.62779 0.05704 0.02300 0.00001 -0.33837 8 3PY 0.29066 0.02300 -0.05705 0.00001 -0.15717 9 3PZ -0.00001 0.00000 0.00000 0.50872 0.00001 10 4XX 0.16340 -0.13039 0.32333 -0.29376 0.27683 11 4YY -0.16339 0.13035 -0.32333 -0.29376 -0.27685 12 4ZZ -0.00002 0.00004 -0.00001 0.76676 0.00003 13 4XY 0.40750 -0.37338 -0.15051 0.00000 0.68822 14 4XZ 0.20528 -0.54687 -0.22049 0.00003 -0.51377 15 4YZ 0.09504 -0.22048 0.54689 0.00002 -0.23864 16 2 H 1S 0.21979 -0.12789 0.31721 -0.07341 -0.00351 17 2S 0.00221 0.10215 -0.25336 -0.12524 -0.06546 18 3PX -0.31370 -0.28353 -0.11429 -0.00001 0.71905 19 3PY -0.19819 0.01450 -0.03596 -0.30779 -0.04246 20 3PZ -0.14905 -0.21990 0.54546 -0.56268 -0.16301 21 3 H 1S 0.30122 -0.21077 -0.26936 -0.07341 -0.00479 22 2S 0.00303 0.16834 0.21514 -0.12524 -0.08932 23 3PX -0.37655 -0.09969 0.12063 -0.26656 0.27421 24 3PY -0.10896 -0.22045 0.14787 0.15388 0.59082 25 3PZ -0.20427 -0.36242 -0.46318 -0.56269 -0.22242 26 4 H 1S -0.52102 0.33867 -0.04785 -0.07341 0.00830 27 2S -0.00525 -0.27049 0.03822 -0.12524 0.15478 28 3PX -0.42239 0.01189 -0.15605 0.26653 -0.05178 29 3PY -0.20799 0.05625 0.25943 0.15388 -0.11105 30 3PZ 0.35335 0.58233 -0.08228 -0.56271 0.38540 26 27 28 29 30 V V V V V Eigenvalues -- 2.95070 3.19854 3.42897 3.42897 3.90461 1 1 N 1S 0.00000 -0.20401 0.00000 0.00000 -0.43095 2 2S 0.00000 0.72566 0.00000 -0.00001 0.89691 3 2PX -0.01534 0.00001 -0.35755 -0.76068 -0.00001 4 2PY 0.03303 0.00000 0.76067 -0.35755 -0.00001 5 2PZ 0.00000 0.41191 0.00000 0.00002 -0.39012 6 3S 0.00000 2.02299 0.00001 -0.00003 2.56988 7 3PX 0.15717 0.00000 -0.41712 -0.88739 0.00001 8 3PY -0.33837 0.00000 0.88740 -0.41712 0.00000 9 3PZ 0.00000 0.40234 0.00000 0.00002 0.18348 10 4XX 0.59605 -0.11246 0.74444 -0.34997 -1.76463 11 4YY -0.59605 -0.11244 -0.74444 0.34993 -1.76463 12 4ZZ 0.00000 -0.69944 -0.00001 0.00005 -1.34712 13 4XY -0.31969 -0.00001 -0.40405 -0.85966 0.00000 14 4XZ 0.23861 -0.00002 -0.37855 -0.80529 0.00001 15 4YZ -0.51373 -0.00001 0.80534 -0.37852 0.00001 16 2 H 1S -0.00756 -0.41679 0.94251 -0.44302 0.42437 17 2S -0.14093 -0.45541 0.58584 -0.27537 -0.38183 18 3PX -0.33400 0.00001 0.03587 0.07635 -0.00001 19 3PY -0.09140 -0.66576 1.00364 -0.47175 0.43627 20 3PZ -0.35090 0.28785 -0.42016 0.19749 -0.25283 21 3 H 1S 0.00682 -0.41679 -0.85493 -0.59472 0.42437 22 2S 0.12716 -0.45541 -0.53140 -0.36966 -0.38183 23 3PX 0.29929 -0.57656 -0.81249 -0.51382 0.37782 24 3PY 0.35345 0.33288 0.41348 0.37663 -0.21814 25 3PZ 0.31660 0.28785 0.38111 0.26512 -0.25283 26 4 H 1S 0.00074 -0.41678 -0.08759 1.03777 0.42438 27 2S 0.01378 -0.45540 -0.05444 0.64505 -0.38183 28 3PX -0.40260 0.57656 0.12281 -0.95349 -0.37783 29 3PY 0.67945 0.33288 -0.02616 -0.55869 -0.21814 30 3PZ 0.03430 0.28781 0.03904 -0.46257 -0.25281 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.06299 2 2S -0.12242 0.39978 3 2PX 0.00000 0.00000 0.45846 4 2PY 0.00000 0.00000 0.00000 0.45846 5 2PZ 0.04429 -0.08928 0.00000 0.00000 0.63525 6 3S -0.21145 0.45689 -0.00001 -0.00001 -0.30088 7 3PX 0.00000 0.00000 0.22065 0.00000 0.00001 8 3PY 0.00000 0.00000 0.00000 0.22065 0.00000 9 3PZ 0.04941 -0.10652 0.00001 0.00000 0.51113 10 4XX -0.01305 -0.00618 0.00000 0.01128 -0.00476 11 4YY -0.01305 -0.00618 0.00000 -0.01128 -0.00476 12 4ZZ -0.00603 -0.02163 0.00000 0.00000 0.03927 13 4XY 0.00000 0.00000 0.01303 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.02856 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.02856 0.00000 16 2 H 1S -0.04860 0.10083 0.00000 -0.27043 0.10456 17 2S 0.00179 -0.00589 0.00000 -0.20087 0.08173 18 3PX 0.00000 0.00000 0.01255 0.00000 0.00000 19 3PY -0.00717 0.01385 0.00000 -0.00678 0.00863 20 3PZ 0.00462 -0.00939 0.00000 0.00658 0.01617 21 3 H 1S -0.04860 0.10083 -0.23420 0.13522 0.10456 22 2S 0.00179 -0.00589 -0.17396 0.10044 0.08173 23 3PX -0.00621 0.01199 -0.00195 0.00837 0.00747 24 3PY 0.00359 -0.00693 0.00837 0.00772 -0.00431 25 3PZ 0.00462 -0.00939 0.00570 -0.00329 0.01617 26 4 H 1S -0.04860 0.10083 0.23420 0.13522 0.10455 27 2S 0.00179 -0.00589 0.17396 0.10044 0.08172 28 3PX 0.00621 -0.01199 -0.00195 -0.00837 -0.00747 29 3PY 0.00359 -0.00693 -0.00837 0.00772 -0.00431 30 3PZ 0.00462 -0.00939 -0.00570 -0.00329 0.01617 6 7 8 9 10 6 3S 0.58858 7 3PX -0.00001 0.10620 8 3PY 0.00000 0.00000 0.10620 9 3PZ -0.27933 0.00001 0.00000 0.41437 10 4XX -0.00459 0.00000 0.00543 -0.00324 0.00054 11 4YY -0.00459 0.00000 -0.00543 -0.00324 -0.00001 12 4ZZ -0.03540 0.00000 0.00000 0.03302 0.00009 13 4XY 0.00000 0.00627 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.01374 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.01374 0.00000 0.00070 16 2 H 1S 0.07486 0.00000 -0.13015 0.07375 -0.00933 17 2S -0.03264 0.00000 -0.09668 0.06525 -0.00564 18 3PX 0.00000 0.00604 0.00000 0.00000 0.00000 19 3PY 0.01215 0.00000 -0.00326 0.00559 -0.00047 20 3PZ -0.01533 0.00000 0.00317 0.01365 0.00016 21 3 H 1S 0.07486 -0.11272 0.06508 0.07375 0.00065 22 2S -0.03264 -0.08372 0.04834 0.06525 0.00178 23 3PX 0.01052 -0.00094 0.00403 0.00484 -0.00006 24 3PY -0.00607 0.00403 0.00371 -0.00279 0.00034 25 3PZ -0.01533 0.00274 -0.00158 0.01365 -0.00009 26 4 H 1S 0.07486 0.11272 0.06508 0.07374 0.00066 27 2S -0.03264 0.08373 0.04834 0.06525 0.00178 28 3PX -0.01052 -0.00094 -0.00403 -0.00484 0.00006 29 3PY -0.00607 -0.00403 0.00371 -0.00279 0.00034 30 3PZ -0.01532 -0.00274 -0.00158 0.01365 -0.00009 11 12 13 14 15 11 4YY 0.00054 12 4ZZ 0.00009 0.00319 13 4XY 0.00000 0.00000 0.00037 14 4XZ 0.00000 0.00000 0.00081 0.00178 15 4YZ -0.00070 0.00000 0.00000 0.00000 0.00178 16 2 H 1S 0.00398 0.00180 0.00000 0.00000 -0.01684 17 2S 0.00425 0.00483 0.00000 0.00000 -0.01251 18 3PX 0.00000 0.00000 0.00036 0.00078 0.00000 19 3PY -0.00014 -0.00007 0.00000 0.00000 -0.00042 20 3PZ -0.00017 0.00129 0.00000 0.00000 0.00041 21 3 H 1S -0.00600 0.00180 -0.00665 -0.01459 0.00842 22 2S -0.00317 0.00483 -0.00494 -0.01084 0.00626 23 3PX -0.00047 -0.00006 -0.00006 -0.00012 0.00052 24 3PY -0.00004 0.00004 0.00024 0.00052 0.00048 25 3PZ 0.00008 0.00129 0.00016 0.00036 -0.00020 26 4 H 1S -0.00600 0.00180 0.00665 0.01459 0.00842 27 2S -0.00317 0.00483 0.00494 0.01084 0.00626 28 3PX 0.00047 0.00006 -0.00006 -0.00012 -0.00052 29 3PY -0.00004 0.00004 -0.00024 -0.00052 0.00048 30 3PZ 0.00008 0.00129 -0.00016 -0.00035 -0.00020 16 17 18 19 20 16 2 H 1S 0.21142 17 2S 0.13363 0.09861 18 3PX 0.00000 0.00000 0.00034 19 3PY 0.00995 0.00430 0.00000 0.00081 20 3PZ -0.00336 -0.00091 0.00000 -0.00016 0.00064 21 3 H 1S -0.02786 -0.04410 -0.00641 0.00395 0.00246 22 2S -0.04410 -0.03341 -0.00476 -0.00015 0.00342 23 3PX 0.00021 -0.00251 -0.00005 0.00049 0.00007 24 3PY -0.00753 -0.00405 0.00023 -0.00047 0.00014 25 3PZ 0.00246 0.00342 0.00016 -0.00001 0.00050 26 4 H 1S -0.02786 -0.04410 0.00641 0.00395 0.00246 27 2S -0.04410 -0.03341 0.00476 -0.00015 0.00342 28 3PX -0.00021 0.00251 -0.00005 -0.00049 -0.00007 29 3PY -0.00753 -0.00405 -0.00023 -0.00047 0.00014 30 3PZ 0.00246 0.00342 -0.00016 -0.00001 0.00050 21 22 23 24 25 21 3 H 1S 0.21142 22 2S 0.13363 0.09861 23 3PX 0.00861 0.00373 0.00069 24 3PY -0.00497 -0.00215 -0.00020 0.00046 25 3PZ -0.00336 -0.00091 -0.00014 0.00008 0.00064 26 4 H 1S -0.02786 -0.04410 0.00662 0.00358 0.00246 27 2S -0.04410 -0.03341 0.00225 0.00420 0.00342 28 3PX -0.00662 -0.00225 -0.00068 0.00013 0.00009 29 3PY 0.00358 0.00420 -0.00013 0.00015 -0.00013 30 3PZ 0.00246 0.00342 -0.00009 -0.00013 0.00050 26 27 28 29 30 26 4 H 1S 0.21142 27 2S 0.13363 0.09861 28 3PX -0.00861 -0.00373 0.00069 29 3PY -0.00497 -0.00215 0.00020 0.00046 30 3PZ -0.00336 -0.00091 0.00014 0.00008 0.00064 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.06299 2 2S -0.02720 0.39978 3 2PX 0.00000 0.00000 0.45846 4 2PY 0.00000 0.00000 0.00000 0.45846 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.63525 6 3S -0.03634 0.35432 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11458 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11458 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.26543 10 4XX -0.00066 -0.00393 0.00000 0.00000 0.00000 11 4YY -0.00066 -0.00393 0.00000 0.00000 0.00000 12 4ZZ -0.00030 -0.01376 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00165 0.02604 0.00000 0.08075 0.01324 17 2S 0.00014 -0.00249 0.00000 0.03604 0.00622 18 3PX 0.00000 0.00000 0.00185 0.00000 0.00000 19 3PY -0.00034 0.00408 0.00000 0.00205 0.00164 20 3PZ -0.00009 0.00117 0.00000 0.00125 0.00107 21 3 H 1S -0.00165 0.02604 0.06056 0.02019 0.01324 22 2S 0.00014 -0.00249 0.02703 0.00901 0.00622 23 3PX -0.00026 0.00306 0.00037 0.00163 0.00123 24 3PY -0.00009 0.00102 0.00163 0.00027 0.00041 25 3PZ -0.00009 0.00117 0.00094 0.00031 0.00107 26 4 H 1S -0.00165 0.02604 0.06056 0.02019 0.01324 27 2S 0.00014 -0.00249 0.02703 0.00901 0.00622 28 3PX -0.00026 0.00306 0.00037 0.00163 0.00123 29 3PY -0.00009 0.00102 0.00163 0.00027 0.00041 30 3PZ -0.00009 0.00117 0.00094 0.00031 0.00108 6 7 8 9 10 6 3S 0.58858 7 3PX 0.00000 0.10620 8 3PY 0.00000 0.00000 0.10620 9 3PZ 0.00000 0.00000 0.00000 0.41437 10 4XX -0.00308 0.00000 0.00000 0.00000 0.00054 11 4YY -0.00308 0.00000 0.00000 0.00000 0.00000 12 4ZZ -0.02373 0.00000 0.00000 0.00000 0.00003 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.03036 0.00000 0.06631 0.01593 -0.00134 17 2S -0.02293 0.00000 0.04786 0.01370 -0.00213 18 3PX 0.00000 0.00145 0.00000 0.00000 0.00000 19 3PY 0.00239 0.00000 0.00009 0.00064 -0.00006 20 3PZ 0.00128 0.00000 0.00036 0.00263 -0.00001 21 3 H 1S 0.03036 0.04973 0.01658 0.01593 0.00025 22 2S -0.02293 0.03589 0.01197 0.01370 0.00076 23 3PX 0.00179 -0.00004 0.00047 0.00048 -0.00001 24 3PY 0.00060 0.00047 0.00065 0.00016 -0.00009 25 3PZ 0.00128 0.00027 0.00009 0.00263 0.00002 26 4 H 1S 0.03036 0.04973 0.01658 0.01593 0.00025 27 2S -0.02294 0.03590 0.01197 0.01370 0.00076 28 3PX 0.00179 -0.00004 0.00047 0.00048 -0.00001 29 3PY 0.00060 0.00047 0.00065 0.00016 -0.00009 30 3PZ 0.00128 0.00027 0.00009 0.00263 0.00002 11 12 13 14 15 11 4YY 0.00054 12 4ZZ 0.00003 0.00319 13 4XY 0.00000 0.00000 0.00037 14 4XZ 0.00000 0.00000 0.00000 0.00178 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00178 16 2 H 1S 0.00181 0.00036 0.00000 0.00000 0.00386 17 2S 0.00188 0.00188 0.00000 0.00000 0.00059 18 3PX 0.00000 0.00000 -0.00011 0.00011 0.00000 19 3PY -0.00004 -0.00002 0.00000 0.00000 0.00011 20 3PZ 0.00005 0.00008 0.00000 0.00000 -0.00006 21 3 H 1S -0.00133 0.00036 0.00156 0.00290 0.00097 22 2S -0.00125 0.00188 0.00024 0.00044 0.00015 23 3PX -0.00011 -0.00001 0.00001 0.00002 0.00009 24 3PY 0.00000 0.00000 -0.00002 0.00009 0.00002 25 3PZ -0.00001 0.00008 0.00003 -0.00005 -0.00002 26 4 H 1S -0.00133 0.00036 0.00156 0.00290 0.00097 27 2S -0.00125 0.00188 0.00024 0.00044 0.00015 28 3PX -0.00011 -0.00001 0.00001 0.00002 0.00009 29 3PY 0.00000 0.00000 -0.00002 0.00009 0.00002 30 3PZ -0.00001 0.00008 0.00003 -0.00005 -0.00002 16 17 18 19 20 16 2 H 1S 0.21142 17 2S 0.08797 0.09861 18 3PX 0.00000 0.00000 0.00034 19 3PY 0.00000 0.00000 0.00000 0.00081 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00064 21 3 H 1S -0.00096 -0.00844 0.00013 0.00014 0.00000 22 2S -0.00844 -0.01564 0.00028 -0.00002 0.00000 23 3PX 0.00000 -0.00015 0.00000 0.00001 0.00000 24 3PY 0.00027 0.00042 0.00001 0.00002 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00096 -0.00844 0.00013 0.00014 0.00000 27 2S -0.00844 -0.01564 0.00028 -0.00002 0.00000 28 3PX 0.00000 -0.00015 0.00000 0.00001 0.00000 29 3PY 0.00027 0.00042 0.00001 0.00002 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.21142 22 2S 0.08797 0.09861 23 3PX 0.00000 0.00000 0.00069 24 3PY 0.00000 0.00000 0.00000 0.00046 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00064 26 4 H 1S -0.00096 -0.00844 0.00027 0.00000 0.00000 27 2S -0.00844 -0.01564 0.00027 0.00000 0.00000 28 3PX 0.00027 0.00027 0.00004 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.21142 27 2S 0.08797 0.09861 28 3PX 0.00000 0.00000 0.00069 29 3PY 0.00000 0.00000 0.00000 0.00046 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00064 Gross orbital populations: 1 1 1 N 1S 1.99198 2 2S 0.79169 3 2PX 0.75595 4 2PY 0.75595 5 2PZ 0.96721 6 3S 0.90994 7 3PX 0.39489 8 3PY 0.39489 9 3PZ 0.77849 10 4XX -0.00879 11 4YY -0.00879 12 4ZZ -0.02764 13 4XY 0.00389 14 4XZ 0.00869 15 4YZ 0.00869 16 2 H 1S 0.51679 17 2S 0.21970 18 3PX 0.00448 19 3PY 0.01165 20 3PZ 0.00837 21 3 H 1S 0.51679 22 2S 0.21970 23 3PX 0.00986 24 3PY 0.00628 25 3PZ 0.00837 26 4 H 1S 0.51679 27 2S 0.21969 28 3PX 0.00986 29 3PY 0.00628 30 3PZ 0.00837 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.703103 0.337976 0.337976 0.337976 2 H 0.337976 0.487752 -0.032369 -0.032369 3 H 0.337976 -0.032369 0.487752 -0.032369 4 H 0.337976 -0.032369 -0.032369 0.487752 Mulliken charges: 1 1 N -0.717031 2 H 0.239010 3 H 0.239010 4 H 0.239010 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 26.3461 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0000 Z= 1.8465 Tot= 1.8465 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1591 YY= -6.1591 ZZ= -8.8290 XY= 0.0000 XZ= -0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8900 YY= 0.8900 ZZ= -1.7799 XY= 0.0000 XZ= -0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0002 YYY= -0.7688 ZZZ= 2.3736 XYY= 0.0001 XXY= 0.7689 XXZ= 1.0272 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.0272 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.7161 YYYY= -9.7161 ZZZZ= -9.9430 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.2894 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.2387 XXZZ= -3.3277 YYZZ= -3.3277 XXYZ= 0.2893 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.189458252199D+01 E-N=-1.556687120005D+02 KE= 5.604587125343D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.305679 21.960788 2 O -0.844662 1.812565 3 O -0.450300 1.310118 4 O -0.450299 1.310121 5 O -0.253177 1.629344 6 V 0.079854 1.024130 7 V 0.169229 1.055068 8 V 0.169229 1.055067 9 V 0.678510 1.653211 10 V 0.678512 1.653213 11 V 0.714369 2.707922 12 V 0.875557 2.900608 13 V 0.875558 2.900608 14 V 0.885540 2.592123 15 V 1.133725 2.048003 16 V 1.418783 2.413208 17 V 1.418785 2.413210 18 V 1.830508 2.869829 19 V 2.093780 2.922639 20 V 2.242221 3.248027 21 V 2.242227 3.248029 22 V 2.346402 3.392930 23 V 2.346403 3.392927 24 V 2.792579 3.726790 25 V 2.950696 3.924540 26 V 2.950700 3.924544 27 V 3.198543 5.751811 28 V 3.428967 5.351957 29 V 3.428971 5.351968 30 V 3.904614 8.821244 Total kinetic energy from orbitals= 5.604587125343D+01 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: NH3 MO symcon sorted Storage needed: 2904 in NPA, 3721 in NBO (1703935888 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99982 -14.16808 2 N 1 S Val( 2S) 1.53303 -0.57736 3 N 1 S Ryd( 3S) 0.00043 1.20837 4 N 1 S Ryd( 4S) 0.00000 3.73004 5 N 1 px Val( 2p) 1.37252 -0.16298 6 N 1 px Ryd( 3p) 0.00158 0.77568 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) 1.83297 -0.21388 10 N 1 pz Ryd( 3p) 0.00520 0.73498 11 N 1 dxy Ryd( 3d) 0.00016 2.41120 12 N 1 dxz Ryd( 3d) 0.00163 2.29433 13 N 1 dyz Ryd( 3d) 0.00163 2.29435 14 N 1 dx2y2 Ryd( 3d) 0.00016 2.41118 15 N 1 dz2 Ryd( 3d) 0.00194 2.07970 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) 0.00034 2.31980 19 H 2 py Ryd( 2p) 0.00053 2.93333 20 H 2 pz Ryd( 2p) 0.00066 2.40558 21 H 3 S Val( 1S) 0.62250 0.13596 22 H 3 S Ryd( 2S) 0.00093 0.57863 23 H 3 px Ryd( 2p) 0.00048 2.77994 24 H 3 py Ryd( 2p) 0.00039 2.47319 25 H 3 pz Ryd( 2p) 0.00066 2.40559 26 H 4 S Val( 1S) 0.62250 0.13596 27 H 4 S Ryd( 2S) 0.00093 0.57862 28 H 4 px Ryd( 2p) 0.00048 2.77997 29 H 4 py Ryd( 2p) 0.00039 2.47319 30 H 4 pz Ryd( 2p) 0.00066 2.40556 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -1.12514 1.99982 6.11103 0.01429 8.12514 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 0.62250 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 ( 99.7315% 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 9.99428 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 ( 68.83%) 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 0.0000 0.0000 0.8155 0.0277 -0.2910 0.0052 0.0000 0.0000 0.0281 0.0087 -0.0014 ( 31.17%) 0.5583* H 2 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0000 0.0000 -0.0289 0.0072 2. (1.99909) BD ( 1) N 1 - H 3 ( 68.83%) 0.8297* N 1 s( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%) 0.0001 0.4986 0.0059 0.0000 -0.7062 -0.0240 0.4078 0.0138 0.2910 -0.0052 -0.0076 -0.0243 0.0140 0.0044 0.0014 ( 31.17%) 0.5583* H 3 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 0.0250 -0.0145 -0.0072 3. (1.99909) BD ( 1) N 1 - H 4 ( 68.83%) 0.8297* N 1 s( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%) 0.0001 0.4986 0.0059 0.0000 0.7062 0.0240 0.4078 0.0138 0.2909 -0.0052 0.0076 0.0243 0.0140 0.0044 0.0013 ( 31.17%) 0.5583* H 4 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 -0.0250 -0.0145 -0.0072 4. (1.99982) CR ( 1) N 1 s(100.00%) 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99721) LP ( 1) N 1 s( 25.38%)p 2.94( 74.52%)d 0.00( 0.10%) 0.0001 0.5036 -0.0120 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8618 0.0505 0.0000 0.0000 0.0000 0.0000 -0.0310 6. (0.00000) RY*( 1) N 1 s( 99.98%)p 0.00( 0.02%)d 0.00( 0.00%) 7. (0.00000) RY*( 2) N 1 s(100.00%) 8. (0.00000) RY*( 3) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 9. (0.00000) RY*( 4) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 10. (0.00000) RY*( 5) N 1 s( 0.03%)p99.99( 99.97%)d 0.01( 0.00%) 11. (0.00000) RY*( 6) N 1 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 12. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 13. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 14. (0.00000) RY*( 9) N 1 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 15. (0.00000) RY*(10) N 1 s( 0.02%)p 4.22( 0.08%)d99.99( 99.90%) 16. (0.00112) RY*( 1) H 2 s( 72.77%)p 0.37( 27.23%) 0.0038 0.8530 0.0000 -0.0017 0.5218 17. (0.00045) RY*( 2) H 2 s( 26.59%)p 2.76( 73.41%) -0.0017 0.5157 -0.0001 -0.1501 -0.8435 18. (0.00034) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 -0.0001 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 0.8530 -0.0015 0.0009 0.5218 21. (0.00045) RY*( 2) H 3 s( 26.59%)p 2.76( 73.41%) -0.0017 0.5157 -0.1300 0.0750 -0.8435 22. (0.00034) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5000 0.8660 -0.0001 23. (0.00000) RY*( 4) H 3 s( 0.72%)p99.99( 99.28%) 24. (0.00112) RY*( 1) H 4 s( 72.77%)p 0.37( 27.23%) 0.0038 0.8531 0.0015 0.0009 0.5218 25. (0.00045) RY*( 2) H 4 s( 26.59%)p 2.76( 73.41%) -0.0017 0.5157 0.1300 0.0750 -0.8435 26. (0.00034) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 0.8660 0.0000 27. (0.00000) RY*( 4) H 4 s( 0.72%)p99.99( 99.28%) 28. (0.00000) BD*( 1) N 1 - H 2 ( 31.17%) 0.5583* N 1 s( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%) ( 68.83%) -0.8297* H 2 s( 99.91%)p 0.00( 0.09%) 29. (0.00000) BD*( 1) N 1 - H 3 ( 31.17%) 0.5583* N 1 s( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%) ( 68.83%) -0.8297* H 3 s( 99.91%)p 0.00( 0.09%) 30. (0.00000) BD*( 1) N 1 - H 4 ( 31.17%) 0.5583* N 1 s( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%) ( 68.83%) -0.8297* H 4 s( 99.91%)p 0.00( 0.09%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) N 1 - H 2 67.0 270.0 71.3 270.0 4.3 -- -- -- 2. BD ( 1) N 1 - H 3 67.0 150.0 71.3 150.0 4.3 -- -- -- 3. BD ( 1) N 1 - H 4 67.0 30.0 71.3 30.0 4.3 -- -- -- 5. LP ( 1) N 1 -- -- 180.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 5. LP ( 1) N 1 / 16. RY*( 1) H 2 1.01 1.43 0.034 5. LP ( 1) N 1 / 17. RY*( 2) H 2 0.67 2.17 0.034 5. LP ( 1) N 1 / 20. RY*( 1) H 3 1.01 1.43 0.034 5. LP ( 1) N 1 / 21. RY*( 2) H 3 0.67 2.17 0.034 5. LP ( 1) N 1 / 24. RY*( 1) H 4 1.01 1.43 0.034 5. LP ( 1) N 1 / 25. RY*( 2) H 4 0.67 2.17 0.034 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H3N) 1. BD ( 1) N 1 - H 2 1.99909 -0.60417 2. BD ( 1) N 1 - H 3 1.99909 -0.60417 3. BD ( 1) N 1 - H 4 1.99909 -0.60417 4. CR ( 1) N 1 1.99982 -14.16767 5. LP ( 1) N 1 1.99721 -0.31757 16(v),20(v),24(v),17(v) 21(v),25(v) 6. RY*( 1) N 1 0.00000 1.20801 7. RY*( 2) N 1 0.00000 3.73004 8. RY*( 3) N 1 0.00000 0.77341 9. RY*( 4) N 1 0.00000 0.77341 10. RY*( 5) N 1 0.00000 0.73750 11. RY*( 6) N 1 0.00000 2.40917 12. RY*( 7) N 1 0.00000 2.29066 13. RY*( 8) N 1 0.00000 2.29045 14. RY*( 9) N 1 0.00000 2.40938 15. RY*( 10) N 1 0.00000 2.08111 16. RY*( 1) H 2 0.00112 1.11325 17. RY*( 2) H 2 0.00045 1.84849 18. RY*( 3) H 2 0.00034 2.31980 19. RY*( 4) H 2 0.00000 2.94718 20. RY*( 1) H 3 0.00112 1.11325 21. RY*( 2) H 3 0.00045 1.84849 22. RY*( 3) H 3 0.00034 2.31980 23. RY*( 4) H 3 0.00000 2.94718 24. RY*( 1) H 4 0.00112 1.11323 25. RY*( 2) H 4 0.00045 1.84851 26. RY*( 3) H 4 0.00034 2.31980 27. RY*( 4) H 4 0.00000 2.94718 28. BD*( 1) N 1 - H 2 0.00000 0.48619 29. BD*( 1) N 1 - H 3 0.00000 0.48620 30. BD*( 1) N 1 - H 4 0.00000 0.48620 ------------------------------- 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\GINC-CX1-15-36-1\SP\RB3LYP\6-31G(d,p)\H3N1\SCAN-USER-1\23-Jan-2014 \0\\# b3lyp/6-31g(d,p) nosymm pop=(nbo,full) geom=connectivity int=ult rafine scf=conver=9\\NH3 MO symcon sorted\\0,1\N,0,-0.000008,-0.000005 ,-0.148083\H,0,0.000005,-0.937175,0.249375\H,0,-0.811614,0.468591,0.24 9375\H,0,0.811617,0.468588,0.249333\\Version=ES64L-G09RevD.01\HF=-56.5 577687\RMSD=7.493e-10\Dipole=0.0000197,0.0000117,0.7264577\Quadrupole= 0.6616602,0.6616733,-1.3233335,-0.0000076,-0.0000557,-0.0000322\PG=C01 [X(H3N1)]\\@ THE SECRET OF SUCCESS IN LIFE IS TO EAT WHAT YOU LIKE, AND LET THE FOOD FIGHT IT OUT INSIDE YOU. -- FROM A FORTUNE COOKIE Job cpu time: 0 days 0 hours 0 minutes 34.3 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 23 15:13:32 2014.