Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/65751/Gau-22108.inp -scrdir=/home/scan-user-1/run/65751/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 22109. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 16-Nov-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2939190.cx1b/rwf ------------------------------------------------------- # hf/6-31g(d,p) nosymm pop=(nbo,full) geom=connectivity ------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1,7; 99/5=1,9=1/99; ----- NH3MO ----- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: N 0.52875 0.18389 0. H 0.89238 0.6499 -0.80742 H 0.89238 0.6499 0.80742 H 0.89237 -0.74842 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.528755 0.183894 0.000000 2 1 0 0.892377 0.649902 -0.807424 3 1 0 0.892377 0.649902 0.807424 4 1 0 0.892374 -0.748417 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.000658 0.000000 3 H 1.000658 1.614847 0.000000 4 H 1.000711 1.614691 1.614691 0.000000 Symmetry turned off by external request. Stoichiometry H3N Framework group CS[SG(HN),X(H2)] Deg. of freedom 4 Full point group CS NOp 2 Rotational constants (GHZ): 307.6874341 307.6241718 192.3202643 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 12.0883623888 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=949633. SCF Done: E(RHF) = -56.1955445443 A.U. after 10 cycles Convg = 0.2452D-08 -V/T = 2.0016 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -15.53375 -1.13962 -0.62600 -0.62593 -0.41835 Alpha virt. eigenvalues -- 0.22434 0.32588 0.32589 0.89443 0.89450 Alpha virt. eigenvalues -- 0.96319 1.15937 1.16517 1.16520 1.34551 Alpha virt. eigenvalues -- 1.69630 1.69638 2.16847 2.40032 2.55625 Alpha virt. eigenvalues -- 2.55635 2.72640 2.72658 3.10200 3.33759 Alpha virt. eigenvalues -- 3.33766 3.63844 3.83422 3.83423 4.33650 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -15.53375 -1.13962 -0.62600 -0.62593 -0.41835 1 1 N 1S 0.99502 -0.19936 0.00000 -0.00001 0.06214 2 2S 0.02478 0.40842 0.00000 0.00002 -0.14303 3 2PX 0.00167 0.07885 0.00000 0.00001 0.55504 4 2PY 0.00000 -0.00001 0.00000 0.46665 0.00000 5 2PZ 0.00000 0.00000 0.46665 0.00000 0.00000 6 3S -0.00155 0.41544 0.00000 0.00002 -0.27737 7 3PX -0.00078 0.03846 0.00000 0.00000 0.48030 8 3PY 0.00000 -0.00001 0.00000 0.25574 0.00000 9 3PZ 0.00000 0.00000 0.25571 0.00000 0.00000 10 4XX -0.00320 -0.00490 0.00000 0.00000 0.02674 11 4YY -0.00314 -0.00110 0.00000 -0.01651 -0.00618 12 4ZZ -0.00314 -0.00110 0.00000 0.01651 -0.00617 13 4XY 0.00000 0.00000 0.00000 0.03095 0.00000 14 4XZ 0.00000 0.00000 0.03096 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.01905 0.00000 0.00000 16 2 H 1S 0.00003 0.14577 -0.24463 0.14122 0.06419 17 2S 0.00048 0.01757 -0.15812 0.09130 0.05008 18 3PX 0.00012 -0.00548 0.00748 -0.00432 0.01399 19 3PY 0.00016 -0.00952 0.01072 0.00545 -0.00360 20 3PZ -0.00028 0.01650 -0.00694 0.01072 0.00623 21 3 H 1S 0.00003 0.14577 0.24463 0.14122 0.06419 22 2S 0.00048 0.01757 0.15812 0.09130 0.05008 23 3PX 0.00012 -0.00548 -0.00748 -0.00432 0.01399 24 3PY 0.00016 -0.00952 -0.01072 0.00545 -0.00360 25 3PZ 0.00028 -0.01650 -0.00694 -0.01072 -0.00623 26 4 H 1S 0.00003 0.14576 0.00000 -0.28247 0.06418 27 2S 0.00048 0.01757 0.00000 -0.18263 0.05007 28 3PX 0.00012 -0.00548 0.00000 0.00864 0.01399 29 3PY -0.00032 0.01905 0.00000 -0.01313 0.00719 30 3PZ 0.00000 0.00000 0.01164 0.00000 0.00000 6 7 8 9 10 V V V V V Eigenvalues -- 0.22434 0.32588 0.32589 0.89443 0.89450 1 1 N 1S -0.12603 -0.00001 0.00000 -0.00002 0.00000 2 2S 0.09887 0.00001 0.00000 -0.00006 0.00000 3 2PX 0.13945 0.00001 0.00000 -0.00010 0.00000 4 2PY -0.00004 0.33127 0.00000 -0.35817 0.00000 5 2PZ 0.00000 0.00000 0.33126 0.00000 -0.35821 6 3S 2.02032 0.00020 0.00000 0.00028 0.00000 7 3PX 0.48489 0.00005 0.00000 0.00020 0.00000 8 3PY -0.00013 1.14894 0.00000 1.18375 0.00000 9 3PZ 0.00000 0.00000 1.14910 0.00000 1.18428 10 4XX -0.04099 0.00000 0.00000 0.00000 0.00000 11 4YY -0.04024 -0.00563 0.00000 0.11402 0.00000 12 4ZZ -0.04024 0.00562 0.00000 -0.11409 0.00000 13 4XY -0.00001 0.02273 0.00000 -0.07783 0.00000 14 4XZ 0.00000 0.00000 0.02274 0.00000 -0.07785 15 4YZ 0.00000 0.00000 0.00650 0.00000 -0.13167 16 2 H 1S -0.02567 -0.02272 0.03930 -0.38254 0.66238 17 2S -0.98879 -0.91131 1.57843 0.01970 -0.03361 18 3PX -0.00082 0.00087 -0.00151 -0.00709 0.01230 19 3PY 0.00018 0.00630 -0.00468 0.03914 0.01806 20 3PZ -0.00031 -0.00468 0.01171 0.01807 0.01832 21 3 H 1S -0.02567 -0.02272 -0.03930 -0.38254 -0.66238 22 2S -0.98879 -0.91131 -1.57843 0.01970 0.03361 23 3PX -0.00082 0.00087 0.00151 -0.00709 -0.01230 24 3PY 0.00018 0.00630 0.00468 0.03914 -0.01806 25 3PZ 0.00031 0.00468 0.01171 -0.01807 0.01832 26 4 H 1S -0.02566 0.04542 0.00000 0.76476 0.00000 27 2S -0.98884 1.82240 0.00000 -0.03940 0.00000 28 3PX -0.00082 -0.00175 0.00000 0.01419 0.00000 29 3PY -0.00037 0.01440 0.00000 0.00789 0.00000 30 3PZ 0.00000 0.00000 0.00359 0.00000 0.04958 11 12 13 14 15 V V V V V Eigenvalues -- 0.96319 1.15937 1.16517 1.16520 1.34551 1 1 N 1S -0.00837 0.07275 0.00013 0.00000 -0.08288 2 2S 0.20215 -0.57846 -0.00086 0.00000 -1.53525 3 2PX -0.95404 -0.15326 -0.00027 0.00000 -0.18299 4 2PY 0.00007 0.00145 -0.88348 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 -0.88343 0.00000 6 3S -0.05738 0.80901 0.00109 0.00000 4.11727 7 3PX 1.10828 0.00400 -0.00001 0.00000 0.73369 8 3PY -0.00019 -0.00224 1.48482 0.00000 -0.00019 9 3PZ 0.00000 0.00000 0.00000 1.48484 0.00000 10 4XX 0.06842 -0.23987 -0.00039 0.00000 -0.10588 11 4YY 0.09717 0.10142 -0.18753 0.00000 -0.38509 12 4ZZ 0.09721 0.10089 0.18792 0.00000 -0.38508 13 4XY 0.00001 -0.00029 0.14831 0.00000 0.00008 14 4XZ 0.00000 0.00000 0.00000 0.14838 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.21676 0.00000 16 2 H 1S -0.07166 0.63751 0.22015 -0.37947 -0.26585 17 2S -0.10151 -0.51525 -0.74177 1.28342 -0.82614 18 3PX -0.00130 -0.01134 0.04626 -0.08018 0.07246 19 3PY 0.02671 0.06795 0.00781 -0.10616 -0.00132 20 3PZ -0.04628 -0.11756 -0.10636 0.13034 0.00230 21 3 H 1S -0.07166 0.63751 0.22015 0.37947 -0.26585 22 2S -0.10151 -0.51525 -0.74177 -1.28342 -0.82614 23 3PX -0.00130 -0.01134 0.04626 0.08018 0.07246 24 3PY 0.02671 0.06795 0.00781 0.10616 -0.00132 25 3PZ 0.04628 0.11756 0.10636 0.13034 -0.00230 26 4 H 1S -0.07177 0.63881 -0.43707 0.00000 -0.26608 27 2S -0.10155 -0.51885 1.48114 0.00000 -0.82593 28 3PX -0.00129 -0.01109 -0.09259 0.00000 0.07241 29 3PY -0.05343 -0.13624 0.19137 0.00000 0.00265 30 3PZ 0.00000 0.00000 0.00000 -0.05359 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 1.69630 1.69638 2.16847 2.40032 2.55625 1 1 N 1S 0.00000 0.00001 -0.07022 0.00000 0.00000 2 2S 0.00000 0.00008 -0.58527 0.00000 0.00000 3 2PX 0.00000 0.00002 0.00617 0.00000 0.00000 4 2PY 0.00000 -0.02860 0.00005 0.00000 0.00000 5 2PZ -0.02860 0.00000 0.00000 -0.00010 -0.12061 6 3S 0.00000 -0.00023 1.85042 0.00000 0.00000 7 3PX 0.00000 -0.00001 0.62236 0.00000 0.00000 8 3PY 0.00000 -0.13589 -0.00009 0.00000 0.00000 9 3PZ -0.13592 0.00000 0.00000 0.00058 0.73461 10 4XX 0.00000 -0.00012 -0.88362 0.00000 0.00000 11 4YY 0.00000 0.33144 0.24853 0.00000 0.00000 12 4ZZ 0.00000 -0.33126 0.24860 0.00000 0.00000 13 4XY 0.00000 0.53113 -0.00003 0.00000 0.00000 14 4XZ 0.53101 0.00000 0.00000 0.00026 0.16047 15 4YZ -0.38269 0.00000 0.00000 0.00040 0.40508 16 2 H 1S -0.06506 0.03760 -0.47628 0.00043 0.44106 17 2S -0.01450 0.00840 -0.25594 0.00005 0.05982 18 3PX -0.24723 0.14271 -0.24509 -0.00024 -0.35214 19 3PY 0.15534 0.17574 -0.00526 -0.50938 0.01768 20 3PZ -0.00360 0.15524 0.00894 -0.29433 -0.43292 21 3 H 1S 0.06506 0.03760 -0.47628 -0.00043 -0.44106 22 2S 0.01450 0.00840 -0.25594 -0.00005 -0.05982 23 3PX 0.24723 0.14271 -0.24509 0.00024 0.35214 24 3PY -0.15534 0.17574 -0.00526 0.50938 -0.01768 25 3PZ -0.00360 -0.15524 -0.00894 -0.29433 -0.43292 26 4 H 1S 0.00000 -0.07508 -0.47630 0.00000 0.00000 27 2S 0.00000 -0.01670 -0.25592 0.00000 0.00000 28 3PX 0.00000 -0.28558 -0.24501 0.00000 0.00000 29 3PY 0.00000 -0.09330 0.01040 0.00000 0.00000 30 3PZ 0.26541 0.00000 0.00000 0.58799 -0.40366 21 22 23 24 25 V V V V V Eigenvalues -- 2.55635 2.72640 2.72658 3.10200 3.33759 1 1 N 1S 0.00000 -0.00001 0.00000 0.00605 0.00000 2 2S 0.00005 -0.00001 0.00000 -0.10448 0.00021 3 2PX 0.00000 0.00004 0.00000 0.13896 0.00021 4 2PY -0.12060 -0.20714 0.00000 0.00006 0.01604 5 2PZ 0.00000 0.00000 -0.20719 0.00000 0.00000 6 3S -0.00005 0.00015 0.00000 0.29781 0.00010 7 3PX 0.00001 0.00009 0.00000 0.45829 0.00014 8 3PY 0.73425 0.03985 0.00000 -0.00011 0.40267 9 3PZ 0.00000 0.00000 0.03993 0.00000 0.00000 10 4XX 0.00004 0.00010 0.00000 0.76709 0.00027 11 4YY -0.35086 -0.39190 0.00000 -0.28785 0.65476 12 4ZZ 0.35081 0.39174 0.00000 -0.28751 -0.65474 13 4XY 0.16040 0.63156 0.00000 -0.00032 0.60489 14 4XZ 0.00000 0.00000 0.63162 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.45248 0.00000 0.00000 16 2 H 1S -0.25459 -0.19788 0.34268 -0.04392 -0.00984 17 2S -0.03439 0.12314 -0.21328 -0.10796 -0.10079 18 3PX 0.20324 -0.28136 0.48720 -0.56631 -0.19408 19 3PY -0.41322 0.17454 0.15757 0.15024 -0.56429 20 3PZ 0.01735 0.15738 -0.00727 -0.25989 -0.41388 21 3 H 1S -0.25459 -0.19788 -0.34268 -0.04392 -0.00984 22 2S -0.03439 0.12314 0.21328 -0.10796 -0.10079 23 3PX 0.20324 -0.28136 -0.48720 -0.56631 -0.19408 24 3PY -0.41322 0.17454 -0.15757 0.15024 -0.56429 25 3PZ -0.01735 -0.15738 -0.00727 0.25989 0.41388 26 4 H 1S 0.50919 0.39564 0.00000 -0.04399 0.01955 27 2S 0.06882 -0.24634 0.00000 -0.10790 0.20129 28 3PX -0.40656 0.56248 0.00000 -0.56660 0.38789 29 3PY -0.44320 -0.09824 0.00000 -0.30012 0.15173 30 3PZ 0.00000 0.00000 0.26530 0.00000 0.00000 26 27 28 29 30 V V V V V Eigenvalues -- 3.33766 3.63844 3.83422 3.83423 4.33650 1 1 N 1S 0.00000 -0.19748 0.00000 -0.00011 -0.43377 2 2S 0.00000 0.84091 0.00000 0.00060 0.86285 3 2PX 0.00000 0.42463 0.00000 0.00021 -0.39758 4 2PY 0.00000 -0.00040 0.00000 0.94637 -0.00009 5 2PZ -0.01582 0.00000 0.94662 0.00000 0.00000 6 3S 0.00000 1.93572 0.00000 0.00092 2.56466 7 3PX 0.00000 0.34394 0.00000 0.00012 0.17237 8 3PY 0.00000 -0.00061 0.00000 0.92665 -0.00006 9 3PZ -0.40259 0.00000 0.92691 0.00000 0.00000 10 4XX 0.00000 -0.74371 0.00000 -0.00043 -1.31397 11 4YY 0.00000 -0.07527 0.00000 -0.88230 -1.80135 12 4ZZ 0.00000 -0.07529 0.00000 0.88197 -1.80197 13 4XY 0.00000 -0.00058 0.00000 0.82603 -0.00002 14 4XZ -0.60478 0.00000 0.82636 0.00000 0.00000 15 4YZ 0.75630 0.00000 1.01812 0.00000 0.00000 16 2 H 1S -0.01693 -0.45672 0.96410 -0.55677 0.47936 17 2S -0.17429 -0.42714 0.52233 -0.30169 -0.39209 18 3PX -0.33606 0.28557 -0.37818 0.21857 -0.25014 19 3PY 0.41364 0.33965 -0.50378 0.25997 -0.22897 20 3PZ 0.08690 -0.58798 0.84189 -0.50413 0.39652 21 3 H 1S 0.01693 -0.45672 -0.96410 -0.55677 0.47936 22 2S 0.17429 -0.42714 -0.52233 -0.30169 -0.39209 23 3PX 0.33606 0.28557 0.37818 0.21857 -0.25014 24 3PY -0.41364 0.33965 0.50378 0.25997 -0.22897 25 3PZ 0.08690 0.58798 0.84189 0.50413 -0.39652 26 4 H 1S 0.00000 -0.45733 0.00000 1.11294 0.47902 27 2S 0.00000 -0.42760 0.00000 0.60285 -0.39205 28 3PX 0.00000 0.28562 0.00000 -0.43667 -0.24997 29 3PY 0.00000 -0.67973 0.00000 1.13245 0.45770 30 3PZ 0.80316 0.00000 -0.03119 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.06734 2 2S -0.13130 0.37576 3 2PX 0.04087 -0.09429 0.62858 4 2PY -0.00001 0.00001 0.00001 0.43552 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.43552 6 3S -0.20320 0.41861 -0.24239 0.00001 0.00000 7 3PX 0.04280 -0.10602 0.53924 0.00000 0.00000 8 3PY 0.00000 0.00001 0.00000 0.23868 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.23865 10 4XX -0.00110 -0.01181 0.02890 0.00000 0.00000 11 4YY -0.00658 0.00071 -0.00704 -0.01541 0.00000 12 4ZZ -0.00659 0.00071 -0.00704 0.01541 0.00000 13 4XY 0.00000 0.00000 0.00000 0.02889 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.02889 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.01778 16 2 H 1S -0.05008 0.10071 0.09425 0.13180 -0.22831 17 2S 0.00018 0.00005 0.05836 0.08521 -0.14757 18 3PX 0.00416 -0.00848 0.01467 -0.00403 0.00698 19 3PY 0.00367 -0.00674 -0.00549 0.00508 0.01001 20 3PZ -0.00636 0.01168 0.00951 0.01001 -0.00648 21 3 H 1S -0.05008 0.10071 0.09425 0.13180 0.22831 22 2S 0.00018 0.00005 0.05836 0.08521 0.14757 23 3PX 0.00416 -0.00848 0.01467 -0.00403 -0.00698 24 3PY 0.00367 -0.00674 -0.00549 0.00508 -0.01001 25 3PZ 0.00636 -0.01168 -0.00951 -0.01001 -0.00648 26 4 H 1S -0.05007 0.10069 0.09422 -0.26363 0.00000 27 2S 0.00018 0.00005 0.05835 -0.17045 0.00000 28 3PX 0.00416 -0.00847 0.01467 0.00806 0.00000 29 3PY -0.00735 0.01349 0.01098 -0.01225 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.01086 6 7 8 9 10 6 3S 0.49905 7 3PX -0.23448 0.46434 8 3PY 0.00001 0.00000 0.13080 9 3PZ 0.00000 0.00000 0.00000 0.13077 10 4XX -0.01890 0.02531 0.00000 0.00000 0.00150 11 4YY 0.00252 -0.00601 -0.00844 0.00000 -0.00030 12 4ZZ 0.00252 -0.00601 0.00844 0.00000 -0.00030 13 4XY 0.00000 0.00000 0.01583 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.01583 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00974 0.00000 16 2 H 1S 0.08551 0.07288 0.07223 -0.12511 0.00200 17 2S -0.01318 0.04945 0.04670 -0.08086 0.00250 18 3PX -0.01232 0.01302 -0.00221 0.00383 0.00080 19 3PY -0.00592 -0.00419 0.00279 0.00548 -0.00010 20 3PZ 0.01026 0.00725 0.00548 -0.00355 0.00017 21 3 H 1S 0.08551 0.07288 0.07223 0.12511 0.00200 22 2S -0.01318 0.04945 0.04670 0.08086 0.00250 23 3PX -0.01232 0.01302 -0.00221 -0.00383 0.00080 24 3PY -0.00592 -0.00419 0.00279 -0.00548 -0.00010 25 3PZ -0.01026 -0.00725 -0.00548 -0.00355 -0.00017 26 4 H 1S 0.08549 0.07286 -0.14448 0.00000 0.00200 27 2S -0.01318 0.04945 -0.09341 0.00000 0.00250 28 3PX -0.01232 0.01302 0.00442 0.00000 0.00080 29 3PY 0.01184 0.00837 -0.00672 0.00000 0.00020 30 3PZ 0.00000 0.00000 0.00000 0.00595 0.00000 11 12 13 14 15 11 4YY 0.00064 12 4ZZ -0.00045 0.00064 13 4XY -0.00102 0.00102 0.00192 14 4XZ 0.00000 0.00000 0.00000 0.00192 15 4YZ 0.00000 0.00000 0.00000 0.00118 0.00073 16 2 H 1S -0.00578 0.00355 0.00874 -0.01515 -0.00932 17 2S -0.00368 0.00235 0.00565 -0.00979 -0.00603 18 3PX -0.00002 -0.00030 -0.00027 0.00046 0.00029 19 3PY -0.00012 0.00024 0.00034 0.00066 0.00041 20 3PZ -0.00047 0.00024 0.00066 -0.00043 -0.00026 21 3 H 1S -0.00578 0.00355 0.00874 0.01515 0.00932 22 2S -0.00368 0.00235 0.00565 0.00979 0.00603 23 3PX -0.00002 -0.00030 -0.00027 -0.00046 -0.00029 24 3PY -0.00012 0.00024 0.00034 -0.00066 -0.00041 25 3PZ 0.00047 -0.00024 -0.00066 -0.00043 -0.00026 26 4 H 1S 0.00821 -0.01044 -0.01749 0.00000 0.00000 27 2S 0.00537 -0.00669 -0.01131 0.00000 0.00000 28 3PX -0.00045 0.00012 0.00053 0.00000 0.00000 29 3PY 0.00030 -0.00056 -0.00081 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00072 0.00044 16 17 18 19 20 16 2 H 1S 0.21031 17 2S 0.11470 0.07231 18 3PX -0.00468 -0.00195 0.00060 19 3PY -0.00695 -0.00309 0.00012 0.00050 20 3PZ 0.01204 0.00536 -0.00020 -0.00039 0.00095 21 3 H 1S -0.02906 -0.04002 0.00264 0.00355 0.00524 22 2S -0.04002 -0.02770 0.00279 0.00369 0.00097 23 3PX 0.00264 0.00279 0.00038 -0.00020 0.00000 24 3PY 0.00355 0.00369 -0.00020 0.00004 -0.00009 25 3PZ -0.00524 -0.00097 0.00000 0.00009 -0.00076 26 4 H 1S -0.02905 -0.04003 0.00264 -0.00632 -0.00045 27 2S -0.04003 -0.02772 0.00279 -0.00268 -0.00271 28 3PX 0.00264 0.00279 0.00038 0.00010 0.00018 29 3PY 0.00277 -0.00101 0.00011 -0.00056 0.00044 30 3PZ -0.00569 -0.00368 0.00017 0.00025 -0.00016 21 22 23 24 25 21 3 H 1S 0.21031 22 2S 0.11470 0.07231 23 3PX -0.00468 -0.00195 0.00060 24 3PY -0.00695 -0.00309 0.00012 0.00050 25 3PZ -0.01204 -0.00536 0.00020 0.00039 0.00095 26 4 H 1S -0.02905 -0.04003 0.00264 -0.00632 0.00045 27 2S -0.04003 -0.02772 0.00279 -0.00268 0.00271 28 3PX 0.00264 0.00279 0.00038 0.00010 -0.00018 29 3PY 0.00277 -0.00101 0.00011 -0.00056 -0.00044 30 3PZ 0.00569 0.00368 -0.00017 -0.00025 -0.00016 26 27 28 29 30 26 4 H 1S 0.21030 27 2S 0.11472 0.07234 28 3PX -0.00468 -0.00195 0.00060 29 3PY 0.01389 0.00619 -0.00023 0.00117 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00027 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.06734 2 2S -0.02918 0.37576 3 2PX 0.00000 0.00000 0.62858 4 2PY 0.00000 0.00000 0.00000 0.43552 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.43552 6 3S -0.03492 0.32464 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.28002 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.12394 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.12393 10 4XX -0.00006 -0.00751 0.00000 0.00000 0.00000 11 4YY -0.00033 0.00045 0.00000 0.00000 0.00000 12 4ZZ -0.00033 0.00045 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 -0.00183 0.02720 0.01148 0.02058 0.06177 17 2S 0.00001 0.00002 0.00413 0.00773 0.02320 18 3PX -0.00009 0.00102 0.00124 0.00037 0.00112 19 3PY -0.00010 0.00104 0.00051 0.00019 0.00205 20 3PZ -0.00029 0.00313 0.00152 0.00205 0.00129 21 3 H 1S -0.00183 0.02720 0.01148 0.02058 0.06177 22 2S 0.00001 0.00002 0.00413 0.00773 0.02320 23 3PX -0.00009 0.00102 0.00124 0.00037 0.00112 24 3PY -0.00010 0.00104 0.00051 0.00019 0.00205 25 3PZ -0.00029 0.00313 0.00152 0.00205 0.00129 26 4 H 1S -0.00183 0.02719 0.01148 0.08234 0.00000 27 2S 0.00001 0.00002 0.00413 0.03094 0.00000 28 3PX -0.00009 0.00102 0.00124 0.00149 0.00000 29 3PY -0.00039 0.00417 0.00203 0.00389 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00170 6 7 8 9 10 6 3S 0.49905 7 3PX 0.00000 0.46434 8 3PY 0.00000 0.00000 0.13080 9 3PZ 0.00000 0.00000 0.00000 0.13077 10 4XX -0.01267 0.00000 0.00000 0.00000 0.00150 11 4YY 0.00169 0.00000 0.00000 0.00000 -0.00010 12 4ZZ 0.00169 0.00000 0.00000 0.00000 -0.00010 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 0.03539 0.01470 0.01868 0.05605 0.00040 17 2S -0.00937 0.00961 0.01163 0.03489 0.00099 18 3PX 0.00096 0.00267 0.00012 0.00035 0.00005 19 3PY 0.00059 0.00022 0.00050 0.00065 0.00001 20 3PZ 0.00177 0.00067 0.00065 -0.00015 0.00003 21 3 H 1S 0.03539 0.01470 0.01868 0.05605 0.00040 22 2S -0.00937 0.00961 0.01163 0.03489 0.00099 23 3PX 0.00096 0.00267 0.00012 0.00035 0.00005 24 3PY 0.00059 0.00022 0.00050 0.00065 0.00001 25 3PZ 0.00177 0.00067 0.00065 -0.00015 0.00003 26 4 H 1S 0.03538 0.01470 0.07473 0.00000 0.00040 27 2S -0.00937 0.00961 0.04653 0.00000 0.00099 28 3PX 0.00096 0.00267 0.00047 0.00000 0.00005 29 3PY 0.00237 0.00089 0.00017 0.00000 0.00005 30 3PZ 0.00000 0.00000 0.00000 0.00147 0.00000 11 12 13 14 15 11 4YY 0.00064 12 4ZZ -0.00015 0.00064 13 4XY 0.00000 0.00000 0.00192 14 4XZ 0.00000 0.00000 0.00000 0.00192 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00073 16 2 H 1S -0.00134 0.00140 0.00096 0.00288 0.00227 17 2S -0.00147 0.00102 0.00012 0.00037 0.00029 18 3PX 0.00000 0.00007 -0.00003 -0.00008 0.00005 19 3PY -0.00001 -0.00007 0.00001 0.00011 -0.00003 20 3PZ -0.00011 0.00004 0.00011 0.00007 0.00005 21 3 H 1S -0.00134 0.00140 0.00096 0.00288 0.00227 22 2S -0.00147 0.00102 0.00012 0.00037 0.00029 23 3PX 0.00000 0.00007 -0.00003 -0.00008 0.00005 24 3PY -0.00001 -0.00007 0.00001 0.00011 -0.00003 25 3PZ -0.00011 0.00004 0.00011 0.00007 0.00005 26 4 H 1S 0.00390 -0.00156 0.00384 0.00000 0.00000 27 2S 0.00241 -0.00257 0.00049 0.00000 0.00000 28 3PX 0.00012 -0.00001 -0.00010 0.00000 0.00000 29 3PY 0.00010 -0.00008 0.00020 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00009 -0.00015 16 17 18 19 20 16 2 H 1S 0.21031 17 2S 0.07550 0.07231 18 3PX 0.00000 0.00000 0.00060 19 3PY 0.00000 0.00000 0.00000 0.00050 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00095 21 3 H 1S -0.00104 -0.00776 0.00000 0.00000 0.00022 22 2S -0.00776 -0.01307 0.00000 0.00000 0.00012 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 3PZ 0.00022 0.00012 0.00000 0.00000 0.00004 26 4 H 1S -0.00104 -0.00776 0.00000 0.00023 -0.00001 27 2S -0.00776 -0.01308 0.00000 0.00028 -0.00016 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00010 -0.00011 0.00000 0.00002 0.00001 30 3PZ 0.00012 0.00022 0.00000 0.00001 0.00000 21 22 23 24 25 21 3 H 1S 0.21031 22 2S 0.07550 0.07231 23 3PX 0.00000 0.00000 0.00060 24 3PY 0.00000 0.00000 0.00000 0.00050 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00095 26 4 H 1S -0.00104 -0.00776 0.00000 0.00023 -0.00001 27 2S -0.00776 -0.01308 0.00000 0.00028 -0.00016 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00010 -0.00011 0.00000 0.00002 0.00001 30 3PZ 0.00012 0.00022 0.00000 0.00001 0.00000 26 27 28 29 30 26 4 H 1S 0.21030 27 2S 0.07552 0.07234 28 3PX 0.00000 0.00000 0.00060 29 3PY 0.00000 0.00000 0.00000 0.00117 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00027 Gross orbital populations: 1 1 1 N 1S 1.99563 2 2S 0.76183 3 2PX 0.96525 4 2PY 0.73998 5 2PZ 0.73999 6 3S 0.86751 7 3PX 0.82796 8 3PY 0.43978 9 3PZ 0.43973 10 4XX -0.01449 11 4YY 0.00288 12 4ZZ 0.00289 13 4XY 0.00871 14 4XZ 0.00871 15 4YZ 0.00584 16 2 H 1S 0.51926 17 2S 0.18954 18 3PX 0.00843 19 3PY 0.00672 20 3PZ 0.01198 21 3 H 1S 0.51926 22 2S 0.18954 23 3PX 0.00843 24 3PY 0.00672 25 3PZ 0.01198 26 4 H 1S 0.51924 27 2S 0.18959 28 3PX 0.00843 29 3PY 0.01461 30 3PZ 0.00408 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.717969 0.358078 0.358078 0.358070 2 H 0.358078 0.435673 -0.028904 -0.028922 3 H 0.358078 -0.028904 0.435673 -0.028922 4 H 0.358070 -0.028922 -0.028922 0.435726 Mulliken atomic charges: 1 1 N -0.792196 2 H 0.264074 3 H 0.264074 4 H 0.264048 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 39.8161 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8385 Y= -0.0002 Z= 0.0000 Tot= 1.8385 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.4761 YY= -6.0281 ZZ= -6.0271 XY= 0.3378 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2990 YY= 0.1490 ZZ= 0.1500 XY= 0.3378 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.9496 YYY= -4.2035 ZZZ= 0.0000 XYY= -2.8678 XXY= -1.1910 XXZ= 0.0000 XZZ= -2.9291 YZZ= -0.2299 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -24.8691 YYYY= -11.0137 ZZZZ= -9.1443 XXXY= -2.3810 XXXZ= 0.0000 YYYX= -2.4899 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.6954 XXZZ= -4.4757 YYZZ= -2.9292 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.3466 N-N= 1.208836238880D+01 E-N=-1.559889563344D+02 KE= 5.610845397238D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -15.533752 22.080797 2 O -1.139622 1.786659 3 O -0.626001 1.302203 4 O -0.625930 1.302178 5 O -0.418351 1.582389 6 V 0.224341 0.881389 7 V 0.325882 0.857371 8 V 0.325892 0.857307 9 V 0.894430 1.657656 10 V 0.894504 1.657688 11 V 0.963195 2.679192 12 V 1.159371 2.629311 13 V 1.165167 3.008662 14 V 1.165204 3.008692 15 V 1.345506 2.043999 16 V 1.696305 2.424481 17 V 1.696383 2.424552 18 V 2.168472 2.921117 19 V 2.400315 2.928734 20 V 2.556248 3.213251 21 V 2.556349 3.213362 22 V 2.726403 3.491168 23 V 2.726576 3.491374 24 V 3.101998 3.721516 25 V 3.337586 3.980607 26 V 3.337662 3.980695 27 V 3.638445 5.898669 28 V 3.834222 5.564455 29 V 3.834226 5.564044 30 V 4.336501 8.862374 Total kinetic energy from orbitals= 5.610845397238D+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: NH3MO 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) 1.99981 -15.38445 2 N 1 S Val( 2S) 1.50265 -0.72155 3 N 1 S Ryd( 3S) 0.00018 1.62456 4 N 1 S Ryd( 4S) 0.00000 3.94304 5 N 1 px Val( 2p) 1.86317 -0.35080 6 N 1 px Ryd( 3p) 0.00464 0.98152 7 N 1 py Val( 2p) 1.37600 -0.18637 8 N 1 py Ryd( 3p) 0.00148 1.01973 9 N 1 pz Val( 2p) 1.37600 -0.18635 10 N 1 pz Ryd( 3p) 0.00148 1.01976 11 N 1 dxy Ryd( 3d) 0.00180 2.59553 12 N 1 dxz Ryd( 3d) 0.00180 2.59581 13 N 1 dyz Ryd( 3d) 0.00044 2.80490 14 N 1 dx2y2 Ryd( 3d) 0.00109 2.52629 15 N 1 dz2 Ryd( 3d) 0.00066 2.71233 16 H 2 S Val( 1S) 0.62079 0.28649 17 H 2 S Ryd( 2S) 0.00044 0.71853 18 H 2 px Ryd( 2p) 0.00057 2.71436 19 H 2 py Ryd( 2p) 0.00040 2.81663 20 H 2 pz Ryd( 2p) 0.00074 3.15526 21 H 3 S Val( 1S) 0.62079 0.28649 22 H 3 S Ryd( 2S) 0.00044 0.71853 23 H 3 px Ryd( 2p) 0.00057 2.71436 24 H 3 py Ryd( 2p) 0.00040 2.81663 25 H 3 pz Ryd( 2p) 0.00074 3.15526 26 H 4 S Val( 1S) 0.62080 0.28641 27 H 4 S Ryd( 2S) 0.00044 0.71860 28 H 4 px Ryd( 2p) 0.00057 2.71427 29 H 4 py Ryd( 2p) 0.00091 3.32433 30 H 4 pz Ryd( 2p) 0.00022 2.64744 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -1.13119 1.99981 6.11782 0.01356 8.13119 H 2 0.37707 0.00000 0.62079 0.00214 0.62293 H 3 0.37707 0.00000 0.62079 0.00214 0.62293 H 4 0.37706 0.00000 0.62080 0.00215 0.62294 ======================================================================= * Total * 0.00000 1.99981 7.98020 0.01999 10.00000 Natural Population -------------------------------------------------------- Core 1.99981 ( 99.9905% of 2) Valence 7.98020 ( 99.7525% of 8) Natural Minimal Basis 9.98001 ( 99.8001% of 10) Natural Rydberg Basis 0.01999 ( 0.1999% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.50)2p( 4.62)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 9.99642 0.00358 1 3 0 1 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99981 ( 99.990% of 2) Valence Lewis 7.99661 ( 99.958% of 8) ================== ============================ Total Lewis 9.99642 ( 99.964% of 10) ----------------------------------------------------- Valence non-Lewis 0.00001 ( 0.000% of 10) Rydberg non-Lewis 0.00357 ( 0.036% of 10) ================== ============================ Total non-Lewis 0.00358 ( 0.036% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99945) BD ( 1) N 1 - H 2 ( 68.90%) 0.8301* N 1 s( 26.42%)p 2.78( 73.48%)d 0.00( 0.11%) 0.0001 0.5139 0.0035 0.0000 0.2630 -0.0052 0.4077 0.0134 -0.7062 -0.0231 0.0147 -0.0255 -0.0126 0.0029 0.0067 ( 31.10%) 0.5576* H 2 s( 99.85%)p 0.00( 0.15%) 0.9992 0.0001 -0.0101 -0.0189 0.0328 2. (1.99945) BD ( 1) N 1 - H 3 ( 68.90%) 0.8301* N 1 s( 26.42%)p 2.78( 73.48%)d 0.00( 0.11%) 0.0001 0.5139 0.0035 0.0000 0.2630 -0.0052 0.4077 0.0134 0.7062 0.0231 0.0147 0.0255 0.0126 0.0029 0.0067 ( 31.10%) 0.5576* H 3 s( 99.85%)p 0.00( 0.15%) 0.9992 0.0001 -0.0101 -0.0189 -0.0328 3. (1.99945) BD ( 1) N 1 - H 4 ( 68.90%) 0.8301* N 1 s( 26.41%)p 2.78( 73.48%)d 0.00( 0.11%) -0.0001 -0.5139 -0.0035 0.0000 -0.2630 0.0052 0.8154 0.0267 0.0000 0.0000 0.0295 0.0000 0.0000 0.0080 0.0122 ( 31.10%) 0.5576* H 4 s( 99.85%)p 0.00( 0.15%) -0.9992 -0.0001 0.0101 -0.0379 0.0000 4. (1.99981) CR ( 1) N 1 s(100.00%) 1.0000 -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 5. (1.99826) LP ( 1) N 1 s( 20.73%)p 3.82( 79.20%)d 0.00( 0.07%) 0.0001 0.4553 -0.0082 0.0000 -0.8887 0.0476 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0221 0.0128 6. (0.00000) RY*( 1) N 1 s( 99.99%)p 0.00( 0.01%)d 0.00( 0.00%) 7. (0.00000) RY*( 2) N 1 s(100.00%) 8. (0.00000) RY*( 3) N 1 s( 0.02%)p99.99( 99.98%)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( 0.13%)d99.99( 99.87%) 12. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 0.13%)d99.99( 99.87%) 13. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 14. (0.00000) RY*( 9) N 1 s( 0.01%)p 3.57( 0.04%)d99.99( 99.94%) 15. (0.00000) RY*(10) N 1 s( 0.00%)p 1.00( 0.04%)d99.99( 99.96%) 16. (0.00060) RY*( 1) H 2 s( 33.91%)p 1.95( 66.09%) 0.0021 0.5823 0.7980 -0.0775 0.1346 17. (0.00035) RY*( 2) H 2 s( 65.51%)p 0.53( 34.49%) -0.0053 0.8093 -0.5870 0.0105 -0.0149 18. (0.00022) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0014 -0.0009 -0.8661 -0.4998 19. (0.00001) RY*( 4) H 2 s( 0.74%)p99.99( 99.26%) 20. (0.00060) RY*( 1) H 3 s( 33.91%)p 1.95( 66.09%) 0.0021 0.5823 0.7980 -0.0775 -0.1346 21. (0.00035) RY*( 2) H 3 s( 65.51%)p 0.53( 34.49%) -0.0053 0.8093 -0.5870 0.0105 0.0149 22. (0.00022) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0014 -0.0009 -0.8661 0.4998 23. (0.00001) RY*( 4) H 3 s( 0.74%)p99.99( 99.26%) 24. (0.00060) RY*( 1) H 4 s( 33.94%)p 1.95( 66.06%) 0.0021 0.5825 0.7978 0.1553 0.0000 25. (0.00035) RY*( 2) H 4 s( 65.48%)p 0.53( 34.52%) -0.0053 0.8092 -0.5873 -0.0182 0.0000 26. (0.00022) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 27. (0.00001) RY*( 4) H 4 s( 0.74%)p99.99( 99.26%) 28. (0.00000) BD*( 1) N 1 - H 2 ( 31.10%) 0.5576* N 1 s( 26.42%)p 2.78( 73.48%)d 0.00( 0.11%) ( 68.90%) -0.8301* H 2 s( 99.85%)p 0.00( 0.15%) 29. (0.00000) BD*( 1) N 1 - H 3 ( 31.10%) 0.5576* N 1 s( 26.42%)p 2.78( 73.48%)d 0.00( 0.11%) ( 68.90%) -0.8301* H 3 s( 99.85%)p 0.00( 0.15%) 30. (0.00000) BD*( 1) N 1 - H 4 ( 31.10%) 0.5576* N 1 s( 26.41%)p 2.78( 73.48%)d 0.00( 0.11%) ( 68.90%) -0.8301* H 4 s( 99.85%)p 0.00( 0.15%) 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 2 143.8 52.0 145.9 58.5 4.3 -- -- -- 2. BD ( 1) N 1 - H 3 36.2 52.0 34.1 58.5 4.3 -- -- -- 3. BD ( 1) N 1 - H 4 90.0 291.3 90.0 287.0 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 1.00 2.49 0.044 5. LP ( 1) N 1 / 20. RY*( 1) H 3 1.00 2.49 0.044 5. LP ( 1) N 1 / 24. RY*( 1) H 4 1.00 2.48 0.044 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H3N) 1. BD ( 1) N 1 - H 2 1.99945 -0.82289 2. BD ( 1) N 1 - H 3 1.99945 -0.82289 3. BD ( 1) N 1 - H 4 1.99945 -0.82282 4. CR ( 1) N 1 1.99981 -15.38417 5. LP ( 1) N 1 1.99826 -0.48518 16(v),20(v),24(v) 6. RY*( 1) N 1 0.00000 1.62429 7. RY*( 2) N 1 0.00000 3.94304 8. RY*( 3) N 1 0.00000 0.98514 9. RY*( 4) N 1 0.00000 1.01524 10. RY*( 5) N 1 0.00000 1.01527 11. RY*( 6) N 1 0.00000 2.59075 12. RY*( 7) N 1 0.00000 2.59102 13. RY*( 8) N 1 0.00000 2.80118 14. RY*( 9) N 1 0.00000 2.52600 15. RY*( 10) N 1 0.00000 2.70971 16. RY*( 1) H 2 0.00060 1.99985 17. RY*( 2) H 2 0.00035 1.35662 18. RY*( 3) H 2 0.00022 2.64746 19. RY*( 4) H 2 0.00001 3.38623 20. RY*( 1) H 3 0.00060 1.99985 21. RY*( 2) H 3 0.00035 1.35662 22. RY*( 3) H 3 0.00022 2.64746 23. RY*( 4) H 3 0.00001 3.38623 24. RY*( 1) H 4 0.00060 1.99926 25. RY*( 2) H 4 0.00035 1.35721 26. RY*( 3) H 4 0.00022 2.64744 27. RY*( 4) H 4 0.00001 3.38612 28. BD*( 1) N 1 - H 2 0.00000 0.81122 29. BD*( 1) N 1 - H 3 0.00000 0.81122 30. BD*( 1) N 1 - H 4 0.00000 0.81107 ------------------------------- Total Lewis 9.99642 ( 99.9642%) Valence non-Lewis 0.00001 ( 0.0001%) Rydberg non-Lewis 0.00357 ( 0.0357%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-CX1-27-9-4\SP\RHF\6-31G(d,p)\H3N1\SCAN-USER-1\16-Nov-2012\0\\ # hf/6-31g(d,p) nosymm pop=(nbo,full) geom=connectivity\\NH3MO\\0,1\N, 0,0.52875473,0.18389426,0.\H,0,0.89237705,0.64990201,-0.80742356\H,0,0 .89237705,0.64990201,0.80742356\H,0,0.89237382,-0.74841685,0.\\Version =EM64L-G09RevC.01\HF=-56.1955445\RMSD=2.452e-09\Dipole=0.7233361,-0.00 0089,0.\Quadrupole=-0.2222761,0.1107568,0.1115194,0.2511741,0.,0.\PG=C S [SG(H1N1),X(H2)]\\@ NEVER LOSE YOUR IGNORANCE, IT CAN'T BE REPLACED. -- ANDY CAPP Job cpu time: 0 days 0 hours 0 minutes 12.9 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 16 01:08:56 2012.