Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1588. 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 13-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\ak7611\3rdyearlab\NEW_3RDYEARLAB\New NH3\AK_NH3_OPT_631g_d p_MO_FULLNBO.chk Default route: MaxDisk=10GB --------------------------------------------------- # b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity --------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 99/5=1,9=1/99; ---------------- NH3 Optimisation ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N(Iso=14) 0. 0. 0.1 H(Iso=1) 0. 0.94281 -0.23333 H(Iso=1) -0.8165 -0.4714 -0.23333 H(Iso=1) 0.8165 -0.4714 -0.23333 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.100000 2 1 0 0.000000 0.942809 -0.233333 3 1 0 -0.816497 -0.471405 -0.233333 4 1 0 0.816497 -0.471405 -0.233333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.000000 0.000000 3 H 1.000000 1.632993 0.000000 4 H 1.000000 1.632993 1.632993 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.100000 2 1 0 0.000000 0.942809 -0.233333 3 1 0 -0.816497 -0.471405 -0.233333 4 1 0 0.816497 -0.471405 -0.233333 --------------------------------------------------------------------- Rotational constants (GHZ): 311.9519831 311.9519831 188.0456509 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 20 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 12.0848818478 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 2.82D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=991313. 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) = -56.5566415591 A.U. after 10 cycles NFock= 10 Conv=0.37D-09 -V/T= 2.0081 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.29693 -0.84375 -0.45870 -0.45870 -0.24294 Alpha virt. eigenvalues -- 0.08637 0.17688 0.17688 0.68444 0.68444 Alpha virt. eigenvalues -- 0.71649 0.87451 0.88827 0.88827 1.11418 Alpha virt. eigenvalues -- 1.43213 1.43213 1.90050 2.08379 2.22045 Alpha virt. eigenvalues -- 2.22045 2.42718 2.42718 2.72733 3.01137 Alpha virt. eigenvalues -- 3.01137 3.26987 3.44047 3.44047 3.94352 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (E)--O (E)--O (A1)--O Eigenvalues -- -14.29693 -0.84375 -0.45870 -0.45870 -0.24294 1 1 N 1S 0.99270 -0.20210 0.00000 0.00000 -0.06602 2 2S 0.03471 0.41624 0.00000 0.00000 0.14016 3 2PX 0.00000 0.00000 0.00000 0.47990 0.00000 4 2PY 0.00000 0.00000 0.47990 0.00000 0.00000 5 2PZ -0.00130 -0.09535 0.00000 0.00000 0.56513 6 3S 0.00407 0.41059 0.00000 0.00000 0.30190 7 3PX 0.00000 0.00000 0.00000 0.22698 0.00000 8 3PY 0.00000 0.00000 0.22698 0.00000 0.00000 9 3PZ 0.00023 -0.04157 0.00000 0.00000 0.47463 10 4XX -0.00800 -0.00736 -0.01253 0.00000 0.00336 11 4YY -0.00800 -0.00736 0.01253 0.00000 0.00336 12 4ZZ -0.00820 -0.01280 0.00000 0.00000 -0.03300 13 4XY 0.00000 0.00000 0.00000 -0.01447 0.00000 14 4XZ 0.00000 0.00000 0.00000 -0.02648 0.00000 15 4YZ 0.00000 0.00000 -0.02648 0.00000 0.00000 16 2 H 1S 0.00012 0.14915 0.28493 0.00000 -0.05605 17 2S -0.00047 0.02004 0.19990 0.00000 -0.05670 18 3PX 0.00000 0.00000 0.00000 0.01294 0.00000 19 3PY 0.00023 -0.01871 -0.00770 0.00000 0.00401 20 3PZ -0.00005 0.00446 0.00622 0.00000 0.01644 21 3 H 1S 0.00012 0.14915 -0.14247 -0.24676 -0.05605 22 2S -0.00047 0.02004 -0.09995 -0.17312 -0.05670 23 3PX -0.00020 0.01620 -0.00894 -0.00254 -0.00347 24 3PY -0.00012 0.00935 0.00778 -0.00894 -0.00200 25 3PZ -0.00005 0.00446 -0.00311 -0.00539 0.01644 26 4 H 1S 0.00012 0.14915 -0.14247 0.24676 -0.05605 27 2S -0.00047 0.02004 -0.09995 0.17312 -0.05670 28 3PX 0.00020 -0.01620 0.00894 -0.00254 0.00347 29 3PY -0.00012 0.00935 0.00778 0.00894 -0.00200 30 3PZ -0.00005 0.00446 -0.00311 0.00539 0.01644 6 7 8 9 10 (A1)--V (E)--V (E)--V (E)--V (E)--V Eigenvalues -- 0.08637 0.17688 0.17688 0.68444 0.68444 1 1 N 1S -0.13160 0.00000 0.00000 0.00000 0.00000 2 2S 0.17383 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.40686 0.00000 -0.36035 0.00000 4 2PY 0.00000 0.00000 -0.40686 0.00000 -0.36035 5 2PZ -0.16578 0.00000 0.00000 0.00000 0.00000 6 3S 1.87732 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 1.04354 0.00000 1.19251 0.00000 8 3PY 0.00000 0.00000 -1.04354 0.00000 1.19251 9 3PZ -0.40809 0.00000 0.00000 0.00000 0.00000 10 4XX -0.04051 0.00000 -0.00508 0.00000 0.12194 11 4YY -0.04051 0.00000 0.00508 0.00000 -0.12194 12 4ZZ -0.03528 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00587 0.00000 0.14080 0.00000 14 4XZ 0.00000 -0.01449 0.00000 0.07206 0.00000 15 4YZ 0.00000 0.00000 0.01449 0.00000 0.07206 16 2 H 1S -0.05297 0.00000 0.09154 0.00000 -0.75819 17 2S -0.93594 0.00000 1.69399 0.00000 0.02748 18 3PX 0.00000 0.00836 0.00000 0.06002 0.00000 19 3PY -0.00876 0.00000 -0.00028 0.00000 0.00801 20 3PZ 0.00208 0.00000 -0.00467 0.00000 0.01522 21 3 H 1S -0.05297 0.07928 -0.04577 0.65661 0.37910 22 2S -0.93594 1.46704 -0.84700 -0.02380 -0.01374 23 3PX 0.00758 0.00230 0.00350 0.02102 -0.02252 24 3PY 0.00438 -0.00350 -0.00634 -0.02252 0.04702 25 3PZ 0.00208 -0.00404 0.00233 -0.01318 -0.00761 26 4 H 1S -0.05297 -0.07928 -0.04577 -0.65661 0.37910 27 2S -0.93594 -1.46704 -0.84700 0.02380 -0.01374 28 3PX -0.00758 0.00230 -0.00350 0.02102 0.02252 29 3PY 0.00438 0.00350 -0.00634 0.02252 0.04702 30 3PZ 0.00208 0.00404 0.00233 0.01318 -0.00761 11 12 13 14 15 (A1)--V (A1)--V (E)--V (E)--V (A1)--V Eigenvalues -- 0.71649 0.87451 0.88827 0.88827 1.11418 1 1 N 1S 0.01159 0.07974 0.00000 0.00000 -0.06844 2 2S -0.11510 -0.45671 0.00000 0.00000 -1.59671 3 2PX 0.00000 0.00000 -0.87583 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.87583 0.00000 5 2PZ -0.97235 0.07040 0.00000 0.00000 0.14079 6 3S -0.15941 0.50497 0.00000 0.00000 4.13534 7 3PX 0.00000 0.00000 1.55166 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -1.55166 0.00000 9 3PZ 1.11999 0.11001 0.00000 0.00000 -0.62772 10 4XX -0.07204 0.12307 0.00000 0.16874 -0.35405 11 4YY -0.07204 0.12307 0.00000 -0.16874 -0.35405 12 4ZZ -0.03556 -0.20681 0.00000 0.00000 -0.10276 13 4XY 0.00000 0.00000 -0.19484 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.12224 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.12224 0.00000 16 2 H 1S 0.02290 0.67329 0.00000 -0.46861 -0.19679 17 2S 0.17072 -0.48392 0.00000 1.60827 -0.87167 18 3PX 0.00000 0.00000 -0.04014 0.00000 0.00000 19 3PY -0.04609 0.11414 0.00000 -0.16261 0.00744 20 3PZ 0.00118 0.01334 0.00000 0.07025 -0.06660 21 3 H 1S 0.02290 0.67329 -0.40583 0.23430 -0.19679 22 2S 0.17072 -0.48392 1.39280 -0.80413 -0.87167 23 3PX 0.03991 -0.09885 0.11193 -0.08780 -0.00644 24 3PY 0.02304 -0.05707 0.08780 -0.01055 -0.00372 25 3PZ 0.00118 0.01334 0.06084 -0.03513 -0.06660 26 4 H 1S 0.02290 0.67329 0.40583 0.23430 -0.19679 27 2S 0.17072 -0.48392 -1.39280 -0.80413 -0.87167 28 3PX -0.03991 0.09885 0.11193 0.08780 0.00644 29 3PY 0.02304 -0.05707 -0.08780 -0.01055 -0.00372 30 3PZ 0.00118 0.01334 -0.06084 -0.03513 -0.06660 16 17 18 19 20 (E)--V (E)--V (A1)--V (A2)--V (E)--V Eigenvalues -- 1.43213 1.43213 1.90050 2.08379 2.22045 1 1 N 1S 0.00000 0.00000 -0.06296 0.00000 0.00000 2 2S 0.00000 0.00000 -0.59179 0.00000 0.00000 3 2PX 0.01900 0.00000 0.00000 0.00000 -0.13708 4 2PY 0.00000 0.01900 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.00651 0.00000 0.00000 6 3S 0.00000 0.00000 1.79253 0.00000 0.00000 7 3PX 0.15774 0.00000 0.00000 0.00000 0.79392 8 3PY 0.00000 0.15774 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.57914 0.00000 0.00000 10 4XX 0.00000 -0.32101 0.27520 0.00000 0.00000 11 4YY 0.00000 0.32101 0.27520 0.00000 0.00000 12 4ZZ 0.00000 0.00000 -0.89515 0.00000 0.00000 13 4XY -0.37067 0.00000 0.00000 0.00000 -0.46957 14 4XZ 0.55268 0.00000 0.00000 0.00000 -0.21344 15 4YZ 0.00000 0.55268 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 -0.08017 -0.45947 0.00000 0.00000 17 2S 0.00000 -0.03143 -0.24967 0.00000 0.00000 18 3PX -0.24453 0.00000 0.00000 0.58716 -0.38762 19 3PY 0.00000 0.08889 -0.01409 0.00000 0.00000 20 3PZ 0.00000 0.29341 0.24251 0.00000 0.00000 21 3 H 1S 0.06943 0.04009 -0.45947 0.00000 0.49428 22 2S 0.02722 0.01572 -0.24967 0.00000 0.06568 23 3PX 0.00553 0.14437 0.01220 -0.29358 -0.40785 24 3PY 0.14437 -0.16118 0.00704 0.50850 -0.01168 25 3PZ -0.25410 -0.14671 0.24251 0.00000 0.30233 26 4 H 1S -0.06943 0.04009 -0.45947 0.00000 -0.49428 27 2S -0.02722 0.01572 -0.24967 0.00000 -0.06568 28 3PX 0.00553 -0.14437 -0.01220 -0.29358 -0.40785 29 3PY -0.14437 -0.16118 0.00704 -0.50850 0.01168 30 3PZ 0.25410 -0.14671 0.24251 0.00000 -0.30233 21 22 23 24 25 (E)--V (E)--V (E)--V (A1)--V (E)--V Eigenvalues -- 2.22045 2.42718 2.42718 2.72733 3.01137 1 1 N 1S 0.00000 0.00000 0.00000 0.00733 0.00000 2 2S 0.00000 0.00000 0.00000 -0.07120 0.00000 3 2PX 0.00000 0.18295 0.00000 0.00000 -0.05372 4 2PY -0.13708 0.00000 0.18295 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 -0.13538 0.00000 6 3S 0.00000 0.00000 0.00000 0.24741 0.00000 7 3PX 0.00000 0.04880 0.00000 0.00000 -0.46181 8 3PY 0.79392 0.00000 0.04880 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 -0.44849 0.00000 10 4XX -0.40666 0.00000 0.35231 -0.26233 0.00000 11 4YY 0.40666 0.00000 -0.35231 -0.26233 0.00000 12 4ZZ 0.00000 0.00000 0.00000 0.72763 0.00000 13 4XY 0.00000 0.40682 0.00000 0.00000 -0.71119 14 4XZ 0.00000 0.62807 0.00000 0.00000 0.62159 15 4YZ -0.21344 0.00000 0.62807 0.00000 0.00000 16 2 H 1S -0.57075 0.00000 0.33698 -0.02511 0.00000 17 2S -0.07584 0.00000 -0.27007 -0.10654 0.00000 18 3PX 0.00000 -0.30123 0.00000 0.00000 0.80760 19 3PY -0.41460 0.00000 0.06784 0.29516 0.00000 20 3PZ -0.34910 0.00000 -0.61244 0.56491 0.00000 21 3 H 1S 0.28538 -0.29184 -0.16849 -0.02511 -0.03791 22 2S 0.03792 0.23389 0.13503 -0.10654 -0.22515 23 3PX -0.01168 -0.02443 0.15981 -0.25561 0.05138 24 3PY -0.39437 0.15981 -0.20896 -0.14758 -0.43660 25 3PZ 0.17455 0.53039 0.30622 0.56491 0.32724 26 4 H 1S 0.28538 0.29184 -0.16849 -0.02511 0.03791 27 2S 0.03792 -0.23389 0.13503 -0.10654 0.22515 28 3PX 0.01168 -0.02443 -0.15981 0.25561 0.05138 29 3PY -0.39437 -0.15981 -0.20896 -0.14758 0.43660 30 3PZ 0.17455 -0.53039 0.30622 0.56491 -0.32724 26 27 28 29 30 (E)--V (A1)--V (E)--V (E)--V (A1)--V Eigenvalues -- 3.01137 3.26987 3.44047 3.44047 3.94352 1 1 N 1S 0.00000 -0.21549 0.00000 0.00000 -0.42849 2 2S 0.00000 0.85058 0.00000 0.00000 0.79983 3 2PX 0.00000 0.00000 -0.92747 0.00000 0.00000 4 2PY -0.05372 0.00000 0.00000 0.92747 0.00000 5 2PZ 0.00000 -0.36289 0.00000 0.00000 0.37637 6 3S 0.00000 2.09505 0.00000 0.00000 2.52975 7 3PX 0.00000 0.00000 -0.94328 0.00000 0.00000 8 3PY -0.46181 0.00000 0.00000 0.94328 0.00000 9 3PZ 0.00000 -0.32369 0.00000 0.00000 -0.14880 10 4XX -0.61590 -0.12208 0.00000 -0.93444 -1.82255 11 4YY 0.61590 -0.12208 0.00000 0.93444 -1.82255 12 4ZZ 0.00000 -0.85315 0.00000 0.00000 -1.26003 13 4XY 0.00000 0.00000 1.07900 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.74519 0.00000 0.00000 15 4YZ 0.62159 0.00000 0.00000 -0.74519 0.00000 16 2 H 1S 0.04377 -0.43143 0.00000 -1.09144 0.50519 17 2S 0.25999 -0.46149 0.00000 -0.63324 -0.38315 18 3PX 0.00000 0.00000 -0.02520 0.00000 0.00000 19 3PY -0.20069 0.66939 0.00000 1.14984 -0.49756 20 3PZ -0.37787 -0.26957 0.00000 -0.40615 0.25206 21 3 H 1S -0.02189 -0.43143 -0.94521 0.54572 0.50519 22 2S -0.12999 -0.46149 -0.54840 0.31662 -0.38315 23 3PX -0.43660 -0.57970 -0.86868 0.48698 0.43090 24 3PY 0.55553 -0.33469 -0.48698 0.30636 0.24878 25 3PZ 0.18893 -0.26957 -0.35173 0.20307 0.25206 26 4 H 1S -0.02189 -0.43143 0.94521 0.54572 0.50519 27 2S -0.12999 -0.46149 0.54840 0.31662 -0.38315 28 3PX 0.43660 0.57970 -0.86868 -0.48698 -0.43090 29 3PY 0.55553 -0.33469 0.48698 0.30636 0.24878 30 3PZ 0.18893 -0.26957 0.35173 0.20307 0.25206 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.06133 2 2S -0.11783 0.38821 3 2PX 0.00000 0.00000 0.46060 4 2PY 0.00000 0.00000 0.00000 0.46060 5 2PZ -0.03866 0.07895 0.00000 0.00000 0.65694 6 3S -0.19774 0.42672 0.00000 0.00000 0.26292 7 3PX 0.00000 0.00000 0.21785 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.21785 0.00000 9 3PZ -0.04541 0.09847 0.00000 0.00000 0.54438 10 4XX -0.01336 -0.00574 0.00000 -0.01203 0.00522 11 4YY -0.01336 -0.00574 0.00000 0.01203 0.00522 12 4ZZ -0.00675 -0.02047 0.00000 0.00000 -0.03484 13 4XY 0.00000 0.00000 -0.01389 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.02541 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.02541 0.00000 16 2 H 1S -0.05266 0.10846 0.00000 0.27348 -0.09179 17 2S -0.00155 0.00076 0.00000 0.19187 -0.06790 18 3PX 0.00000 0.00000 0.01242 0.00000 0.00000 19 3PY 0.00749 -0.01444 0.00000 -0.00739 0.00810 20 3PZ -0.00407 0.00832 0.00000 0.00597 0.01773 21 3 H 1S -0.05266 0.10846 -0.23684 -0.13674 -0.09179 22 2S -0.00155 0.00076 -0.16616 -0.09593 -0.06790 23 3PX -0.00649 0.01250 -0.00244 -0.00858 -0.00701 24 3PY -0.00375 0.00722 -0.00858 0.00747 -0.00405 25 3PZ -0.00407 0.00832 -0.00517 -0.00299 0.01773 26 4 H 1S -0.05266 0.10846 0.23684 -0.13674 -0.09179 27 2S -0.00155 0.00076 0.16616 -0.09593 -0.06790 28 3PX 0.00649 -0.01250 -0.00244 0.00858 0.00701 29 3PY -0.00375 0.00722 0.00858 0.00747 -0.00405 30 3PZ -0.00407 0.00832 0.00517 -0.00299 0.01773 6 7 8 9 10 6 3S 0.51950 7 3PX 0.00000 0.10304 8 3PY 0.00000 0.00000 0.10304 9 3PZ 0.25245 0.00000 0.00000 0.45400 10 4XX -0.00408 0.00000 -0.00569 0.00380 0.00057 11 4YY -0.00408 0.00000 0.00569 0.00380 -0.00006 12 4ZZ -0.03050 0.00000 0.00000 -0.03026 0.00010 13 4XY 0.00000 -0.00657 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.01202 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.01202 0.00000 0.00066 16 2 H 1S 0.08864 0.00000 0.12935 -0.06560 -0.00971 17 2S -0.01778 0.00000 0.09075 -0.05549 -0.00568 18 3PX 0.00000 0.00588 0.00000 0.00000 0.00000 19 3PY -0.01294 0.00000 -0.00350 0.00536 0.00049 20 3PZ 0.01359 0.00000 0.00283 0.01523 -0.00011 21 3 H 1S 0.08864 -0.11202 -0.06467 -0.06560 0.00100 22 2S -0.01778 -0.07859 -0.04537 -0.05549 0.00184 23 3PX 0.01121 -0.00115 -0.00406 -0.00464 -0.00003 24 3PY 0.00647 -0.00406 0.00353 -0.00268 -0.00034 25 3PZ 0.01359 -0.00245 -0.00141 0.01523 0.00012 26 4 H 1S 0.08864 0.11202 -0.06467 -0.06560 0.00100 27 2S -0.01778 0.07859 -0.04537 -0.05549 0.00184 28 3PX -0.01121 -0.00115 0.00406 0.00464 0.00003 29 3PY 0.00647 0.00406 0.00353 -0.00268 -0.00034 30 3PZ 0.01359 0.00245 -0.00141 0.01523 0.00012 11 12 13 14 15 11 4YY 0.00057 12 4ZZ 0.00010 0.00264 13 4XY 0.00000 0.00000 0.00042 14 4XZ 0.00000 0.00000 0.00077 0.00140 15 4YZ -0.00066 0.00000 0.00000 0.00000 0.00140 16 2 H 1S 0.00457 -0.00012 0.00000 0.00000 -0.01509 17 2S 0.00434 0.00324 0.00000 0.00000 -0.01059 18 3PX 0.00000 0.00000 -0.00037 -0.00069 0.00000 19 3PY 0.00011 0.00021 0.00000 0.00000 0.00041 20 3PZ 0.00020 -0.00120 0.00000 0.00000 -0.00033 21 3 H 1S -0.00614 -0.00012 0.00714 0.01307 0.00754 22 2S -0.00317 0.00324 0.00501 0.00917 0.00529 23 3PX -0.00048 -0.00018 0.00007 0.00013 0.00047 24 3PY 0.00005 -0.00011 0.00026 0.00047 -0.00041 25 3PZ -0.00003 -0.00120 0.00016 0.00029 0.00016 26 4 H 1S -0.00614 -0.00012 -0.00714 -0.01307 0.00754 27 2S -0.00317 0.00324 -0.00501 -0.00917 0.00529 28 3PX 0.00048 0.00018 0.00007 0.00013 -0.00047 29 3PY 0.00005 -0.00011 -0.00026 -0.00047 -0.00041 30 3PZ -0.00003 -0.00120 -0.00016 -0.00029 0.00016 16 17 18 19 20 16 2 H 1S 0.21315 17 2S 0.12625 0.08716 18 3PX 0.00000 0.00000 0.00034 19 3PY -0.01042 -0.00428 0.00000 0.00085 20 3PZ 0.00303 0.00080 0.00000 -0.00013 0.00066 21 3 H 1S -0.03041 -0.04462 -0.00639 -0.00384 -0.00228 22 2S -0.04462 -0.03273 -0.00448 0.00034 -0.00293 23 3PX 0.00013 -0.00253 -0.00007 -0.00050 -0.00008 24 3PY 0.00745 0.00371 -0.00023 -0.00049 0.00011 25 3PZ -0.00228 -0.00293 -0.00014 0.00001 0.00054 26 4 H 1S -0.03041 -0.04462 0.00639 -0.00384 -0.00228 27 2S -0.04462 -0.03273 0.00448 0.00034 -0.00293 28 3PX -0.00013 0.00253 -0.00007 0.00050 0.00008 29 3PY 0.00745 0.00371 0.00023 -0.00049 0.00011 30 3PZ -0.00228 -0.00293 0.00014 0.00001 0.00054 21 22 23 24 25 21 3 H 1S 0.21315 22 2S 0.12625 0.08716 23 3PX 0.00902 0.00371 0.00072 24 3PY 0.00521 0.00214 0.00022 0.00046 25 3PZ 0.00303 0.00080 0.00011 0.00007 0.00066 26 4 H 1S -0.03041 -0.04462 0.00652 -0.00361 -0.00228 27 2S -0.04462 -0.03273 0.00195 -0.00405 -0.00293 28 3PX -0.00652 -0.00195 -0.00070 -0.00013 -0.00006 29 3PY -0.00361 -0.00405 0.00013 0.00014 -0.00013 30 3PZ -0.00228 -0.00293 0.00006 -0.00013 0.00054 26 27 28 29 30 26 4 H 1S 0.21315 27 2S 0.12625 0.08716 28 3PX -0.00902 -0.00371 0.00072 29 3PY 0.00521 0.00214 -0.00022 0.00046 30 3PZ 0.00303 0.00080 -0.00011 0.00007 0.00066 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.06133 2 2S -0.02618 0.38821 3 2PX 0.00000 0.00000 0.46060 4 2PY 0.00000 0.00000 0.00000 0.46060 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.65694 6 3S -0.03399 0.33093 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11313 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11313 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.28269 10 4XX -0.00067 -0.00365 0.00000 0.00000 0.00000 11 4YY -0.00067 -0.00365 0.00000 0.00000 0.00000 12 4ZZ -0.00034 -0.01302 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 -0.00193 0.02934 0.00000 0.08656 0.01027 17 2S -0.00013 0.00033 0.00000 0.03524 0.00441 18 3PX 0.00000 0.00000 0.00195 0.00000 0.00000 19 3PY -0.00041 0.00452 0.00000 0.00243 0.00139 20 3PZ -0.00008 0.00092 0.00000 0.00103 0.00171 21 3 H 1S -0.00193 0.02934 0.06492 0.02164 0.01027 22 2S -0.00013 0.00033 0.02643 0.00881 0.00441 23 3PX -0.00031 0.00339 0.00051 0.00180 0.00104 24 3PY -0.00010 0.00113 0.00180 0.00026 0.00035 25 3PZ -0.00008 0.00092 0.00077 0.00026 0.00171 26 4 H 1S -0.00193 0.02934 0.06492 0.02164 0.01027 27 2S -0.00013 0.00033 0.02643 0.00881 0.00441 28 3PX -0.00031 0.00339 0.00051 0.00180 0.00104 29 3PY -0.00010 0.00113 0.00180 0.00026 0.00035 30 3PZ -0.00008 0.00092 0.00077 0.00026 0.00171 6 7 8 9 10 6 3S 0.51950 7 3PX 0.00000 0.10304 8 3PY 0.00000 0.00000 0.10304 9 3PZ 0.00000 0.00000 0.00000 0.45400 10 4XX -0.00273 0.00000 0.00000 0.00000 0.00057 11 4YY -0.00273 0.00000 0.00000 0.00000 -0.00002 12 4ZZ -0.02044 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 0.03672 0.00000 0.06772 0.01214 -0.00146 17 2S -0.01264 0.00000 0.04574 0.00989 -0.00218 18 3PX 0.00000 0.00145 0.00000 0.00000 0.00000 19 3PY 0.00262 0.00000 0.00011 0.00053 -0.00007 20 3PZ 0.00097 0.00000 0.00028 0.00322 -0.00001 21 3 H 1S 0.03672 0.05079 0.01693 0.01214 0.00040 22 2S -0.01264 0.03430 0.01143 0.00989 0.00080 23 3PX 0.00196 -0.00004 0.00049 0.00040 -0.00001 24 3PY 0.00065 0.00049 0.00063 0.00013 -0.00010 25 3PZ 0.00097 0.00021 0.00007 0.00322 0.00003 26 4 H 1S 0.03672 0.05079 0.01693 0.01214 0.00040 27 2S -0.01264 0.03430 0.01143 0.00989 0.00080 28 3PX 0.00196 -0.00004 0.00049 0.00040 -0.00001 29 3PY 0.00065 0.00049 0.00063 0.00013 -0.00010 30 3PZ 0.00097 0.00021 0.00007 0.00322 0.00003 11 12 13 14 15 11 4YY 0.00057 12 4ZZ 0.00003 0.00264 13 4XY 0.00000 0.00000 0.00042 14 4XZ 0.00000 0.00000 0.00000 0.00140 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00140 16 2 H 1S 0.00221 -0.00002 0.00000 0.00000 0.00308 17 2S 0.00196 0.00127 0.00000 0.00000 0.00043 18 3PX 0.00000 0.00000 -0.00013 0.00008 0.00000 19 3PY -0.00003 -0.00005 0.00000 0.00000 0.00010 20 3PZ 0.00005 0.00008 0.00000 0.00000 -0.00007 21 3 H 1S -0.00143 -0.00002 0.00179 0.00231 0.00077 22 2S -0.00127 0.00127 0.00025 0.00032 0.00011 23 3PX -0.00012 -0.00003 0.00002 0.00002 0.00007 24 3PY 0.00000 -0.00001 -0.00002 0.00007 0.00001 25 3PZ 0.00000 0.00008 0.00002 -0.00005 -0.00002 26 4 H 1S -0.00143 -0.00002 0.00179 0.00231 0.00077 27 2S -0.00127 0.00127 0.00025 0.00032 0.00011 28 3PX -0.00012 -0.00003 0.00002 0.00002 0.00007 29 3PY 0.00000 -0.00001 -0.00002 0.00007 0.00001 30 3PZ 0.00000 0.00008 0.00002 -0.00005 -0.00002 16 17 18 19 20 16 2 H 1S 0.21315 17 2S 0.08311 0.08716 18 3PX 0.00000 0.00000 0.00034 19 3PY 0.00000 0.00000 0.00000 0.00085 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00066 21 3 H 1S -0.00101 -0.00842 0.00013 0.00013 0.00000 22 2S -0.00842 -0.01519 0.00027 -0.00003 0.00000 23 3PX 0.00000 -0.00015 0.00000 0.00001 0.00000 24 3PY 0.00025 0.00038 0.00001 0.00002 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00101 -0.00842 0.00013 0.00013 0.00000 27 2S -0.00842 -0.01519 0.00027 -0.00003 0.00000 28 3PX 0.00000 -0.00015 0.00000 0.00001 0.00000 29 3PY 0.00025 0.00038 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 0.21315 22 2S 0.08311 0.08716 23 3PX 0.00000 0.00000 0.00072 24 3PY 0.00000 0.00000 0.00000 0.00046 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00066 26 4 H 1S -0.00101 -0.00842 0.00026 0.00000 0.00000 27 2S -0.00842 -0.01519 0.00023 0.00000 0.00000 28 3PX 0.00026 0.00023 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 0.21315 27 2S 0.08311 0.08716 28 3PX 0.00000 0.00000 0.00072 29 3PY 0.00000 0.00000 0.00000 0.00046 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00066 Gross orbital populations: 1 1 1 N 1S 1.99184 2 2S 0.77795 3 2PX 0.76453 4 2PY 0.76453 5 2PZ 0.99296 6 3S 0.87352 7 3PX 0.38911 8 3PY 0.38911 9 3PZ 0.81404 10 4XX -0.00795 11 4YY -0.00795 12 4ZZ -0.02726 13 4XY 0.00440 14 4XZ 0.00683 15 4YZ 0.00683 16 2 H 1S 0.52253 17 2S 0.20783 18 3PX 0.00448 19 3PY 0.01224 20 3PZ 0.00876 21 3 H 1S 0.52253 22 2S 0.20783 23 3PX 0.01030 24 3PY 0.00642 25 3PZ 0.00876 26 4 H 1S 0.52253 27 2S 0.20783 28 3PX 0.01030 29 3PY 0.00642 30 3PZ 0.00876 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.677945 0.351508 0.351508 0.351508 2 H 0.351508 0.468368 -0.032016 -0.032016 3 H 0.351508 -0.032016 0.468368 -0.032016 4 H 0.351508 -0.032016 -0.032016 0.468368 Mulliken charges: 1 1 N -0.732469 2 H 0.244156 3 H 0.244156 4 H 0.244156 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 25.7940 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.6447 Tot= 1.6447 Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9781 YY= -5.9781 ZZ= -8.8082 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9434 YY= 0.9434 ZZ= -1.8868 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.8292 ZZZ= -1.4591 XYY= 0.0000 XXY= -0.8292 XXZ= -0.7682 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.7682 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.3201 YYYY= -9.3201 ZZZZ= -9.3093 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.2765 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.1067 XXZZ= -3.2148 YYZZ= -3.2148 XXYZ= 0.2765 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.208488184782D+01 E-N=-1.560985971834D+02 KE= 5.610338609033D+01 Symmetry A' KE= 5.345703811514D+01 Symmetry A" KE= 2.646347975184D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.296929 21.959020 2 (A1)--O -0.843751 1.829393 3 (E)--O -0.458704 1.323174 4 (E)--O -0.458704 1.323174 5 (A1)--O -0.242938 1.616933 6 (A1)--V 0.086375 1.023429 7 (E)--V 0.176879 1.023753 8 (E)--V 0.176879 1.023753 9 (E)--V 0.684444 1.659692 10 (E)--V 0.684444 1.659692 11 (A1)--V 0.716492 2.717183 12 (A1)--V 0.874509 2.526584 13 (E)--V 0.888267 2.917013 14 (E)--V 0.888267 2.917013 15 (A1)--V 1.114176 2.072682 16 (E)--V 1.432134 2.431233 17 (E)--V 1.432134 2.431233 18 (A1)--V 1.900501 2.947845 19 (A2)--V 2.083789 2.915823 20 (E)--V 2.220447 3.229441 21 (E)--V 2.220447 3.229441 22 (E)--V 2.427178 3.475940 23 (E)--V 2.427178 3.475940 24 (A1)--V 2.727331 3.660114 25 (E)--V 3.011369 3.992536 26 (E)--V 3.011369 3.992536 27 (A1)--V 3.269870 5.991649 28 (E)--V 3.440467 5.485063 29 (E)--V 3.440467 5.485063 30 (A1)--V 3.943524 8.677575 Total kinetic energy from orbitals= 5.610338609033D+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 Optimisation 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) 1.99981 -14.15881 2 N 1 S Val( 2S) 1.49012 -0.55578 3 N 1 S Ryd( 3S) 0.00035 1.18834 4 N 1 S Ryd( 4S) 0.00000 3.74439 5 N 1 px Val( 2p) 1.37623 -0.15573 6 N 1 px Ryd( 3p) 0.00178 0.77777 7 N 1 py Val( 2p) 1.37623 -0.15573 8 N 1 py Ryd( 3p) 0.00178 0.77777 9 N 1 pz Val( 2p) 1.87546 -0.21248 10 N 1 pz Ryd( 3p) 0.00583 0.72904 11 N 1 dxy Ryd( 3d) 0.00019 2.50383 12 N 1 dxz Ryd( 3d) 0.00129 2.23317 13 N 1 dyz Ryd( 3d) 0.00129 2.23317 14 N 1 dx2y2 Ryd( 3d) 0.00019 2.50383 15 N 1 dz2 Ryd( 3d) 0.00164 2.14811 16 H 2 S Val( 1S) 0.62045 0.16039 17 H 2 S Ryd( 2S) 0.00071 0.55950 18 H 2 px Ryd( 2p) 0.00028 2.35152 19 H 2 py Ryd( 2p) 0.00052 3.00069 20 H 2 pz Ryd( 2p) 0.00064 2.38691 21 H 3 S Val( 1S) 0.62045 0.16039 22 H 3 S Ryd( 2S) 0.00071 0.55950 23 H 3 px Ryd( 2p) 0.00046 2.83839 24 H 3 py Ryd( 2p) 0.00034 2.51381 25 H 3 pz Ryd( 2p) 0.00064 2.38691 26 H 4 S Val( 1S) 0.62045 0.16039 27 H 4 S Ryd( 2S) 0.00071 0.55950 28 H 4 px Ryd( 2p) 0.00046 2.83839 29 H 4 py Ryd( 2p) 0.00034 2.51381 30 H 4 pz Ryd( 2p) 0.00064 2.38691 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -1.13220 1.99981 6.11805 0.01434 8.13220 H 2 0.37740 0.00000 0.62045 0.00214 0.62260 H 3 0.37740 0.00000 0.62045 0.00214 0.62260 H 4 0.37740 0.00000 0.62045 0.00214 0.62260 ======================================================================= * Total * 0.00000 1.99981 7.97941 0.02078 10.00000 Natural Population -------------------------------------------------------- Core 1.99981 ( 99.9907% of 2) Valence 7.97941 ( 99.7426% of 8) Natural Minimal Basis 9.97922 ( 99.7922% of 10) Natural Rydberg Basis 0.02078 ( 0.2078% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.49)2p( 4.63)3p( 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 9.99513 0.00487 1 3 0 1 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99981 ( 99.991% of 2) Valence Lewis 7.99532 ( 99.941% of 8) ================== ============================ Total Lewis 9.99513 ( 99.951% of 10) ----------------------------------------------------- Valence non-Lewis 0.00001 ( 0.000% of 10) Rydberg non-Lewis 0.00486 ( 0.049% of 10) ================== ============================ Total non-Lewis 0.00487 ( 0.049% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99925) BD ( 1) N 1 - H 2 ( 68.94%) 0.8303* N 1 s( 27.14%)p 2.68( 72.79%)d 0.00( 0.07%) 0.0001 0.5209 0.0046 0.0000 0.0000 0.0000 0.8155 0.0294 -0.2489 0.0021 0.0000 0.0000 -0.0250 -0.0095 -0.0021 ( 31.06%) 0.5573* H 2 s( 99.92%)p 0.00( 0.08%) 0.9996 0.0001 0.0000 -0.0285 0.0056 2. (1.99925) BD ( 1) N 1 - H 3 ( 68.94%) 0.8303* N 1 s( 27.14%)p 2.68( 72.79%)d 0.00( 0.07%) 0.0001 0.5209 0.0046 0.0000 -0.7063 -0.0254 -0.4078 -0.0147 -0.2489 0.0021 0.0082 0.0216 0.0125 0.0047 -0.0021 ( 31.06%) 0.5573* H 3 s( 99.92%)p 0.00( 0.08%) 0.9996 0.0001 0.0247 0.0143 0.0056 3. (1.99925) BD ( 1) N 1 - H 4 ( 68.94%) 0.8303* N 1 s( 27.14%)p 2.68( 72.79%)d 0.00( 0.07%) 0.0001 0.5209 0.0046 0.0000 0.7063 0.0254 -0.4078 -0.0147 -0.2489 0.0021 -0.0082 -0.0216 0.0125 0.0047 -0.0021 ( 31.06%) 0.5573* H 4 s( 99.92%)p 0.00( 0.08%) 0.9996 0.0001 -0.0247 0.0143 0.0056 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. (1.99756) LP ( 1) N 1 s( 18.55%)p 4.39( 81.37%)d 0.00( 0.08%) 0.0001 0.4305 -0.0115 0.0000 0.0000 0.0000 0.0000 0.0000 0.9004 -0.0539 0.0000 0.0000 0.0000 0.0000 -0.0285 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( 0.04%)p99.99( 99.96%)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( 0.09%)d99.99( 99.91%) 13. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 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 2.40( 0.06%)d99.99( 99.92%) 16. (0.00093) RY*( 1) H 2 s( 58.43%)p 0.71( 41.57%) 0.0039 0.7644 0.0000 0.0109 -0.6446 17. (0.00041) RY*( 2) H 2 s( 40.47%)p 1.47( 59.53%) 0.0000 0.6362 0.0000 0.1495 0.7569 18. (0.00028) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 19. (0.00000) RY*( 4) H 2 s( 1.18%)p83.82( 98.82%) 20. (0.00093) RY*( 1) H 3 s( 58.43%)p 0.71( 41.57%) 0.0039 0.7644 -0.0094 -0.0054 -0.6446 21. (0.00041) RY*( 2) H 3 s( 40.47%)p 1.47( 59.53%) 0.0000 0.6362 -0.1295 -0.0748 0.7569 22. (0.00028) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 0.8660 0.0000 23. (0.00000) RY*( 4) H 3 s( 1.18%)p83.82( 98.82%) 24. (0.00093) RY*( 1) H 4 s( 58.43%)p 0.71( 41.57%) 0.0039 0.7644 0.0094 -0.0054 -0.6446 25. (0.00041) RY*( 2) H 4 s( 40.47%)p 1.47( 59.53%) 0.0000 0.6362 0.1295 -0.0748 0.7569 26. (0.00028) 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( 1.18%)p83.82( 98.82%) 28. (0.00000) BD*( 1) N 1 - H 2 ( 31.06%) 0.5573* N 1 s( 27.14%)p 2.68( 72.79%)d 0.00( 0.07%) ( 68.94%) -0.8303* H 2 s( 99.92%)p 0.00( 0.08%) 29. (0.00000) BD*( 1) N 1 - H 3 ( 31.06%) 0.5573* N 1 s( 27.14%)p 2.68( 72.79%)d 0.00( 0.07%) ( 68.94%) -0.8303* H 3 s( 99.92%)p 0.00( 0.08%) 30. (0.00000) BD*( 1) N 1 - H 4 ( 31.06%) 0.5573* N 1 s( 27.14%)p 2.68( 72.79%)d 0.00( 0.07%) ( 68.94%) -0.8303* H 4 s( 99.92%)p 0.00( 0.08%) 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 2 109.5 90.0 106.3 90.0 3.2 -- -- -- 2. BD ( 1) N 1 - H 3 109.5 210.0 106.3 210.0 3.2 -- -- -- 3. BD ( 1) N 1 - H 4 109.5 330.0 106.3 330.0 3.2 -- -- -- 5. LP ( 1) N 1 -- -- 0.0 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 1.03 1.65 0.037 5. LP ( 1) N 1 / 17. RY*( 2) H 2 0.64 1.88 0.031 5. LP ( 1) N 1 / 20. RY*( 1) H 3 1.03 1.65 0.037 5. LP ( 1) N 1 / 21. RY*( 2) H 3 0.64 1.88 0.031 5. LP ( 1) N 1 / 24. RY*( 1) H 4 1.03 1.65 0.037 5. LP ( 1) N 1 / 25. RY*( 2) H 4 0.64 1.88 0.031 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H3N) 1. BD ( 1) N 1 - H 2 1.99925 -0.61648 2. BD ( 1) N 1 - H 3 1.99925 -0.61648 3. BD ( 1) N 1 - H 4 1.99925 -0.61648 4. CR ( 1) N 1 1.99981 -14.15847 5. LP ( 1) N 1 1.99756 -0.28730 16(v),20(v),24(v),17(v) 21(v),25(v) 6. RY*( 1) N 1 0.00000 1.18800 7. RY*( 2) N 1 0.00000 3.74439 8. RY*( 3) N 1 0.00000 0.77521 9. RY*( 4) N 1 0.00000 0.77521 10. RY*( 5) N 1 0.00000 0.73189 11. RY*( 6) N 1 0.00000 2.50136 12. RY*( 7) N 1 0.00000 2.23005 13. RY*( 8) N 1 0.00000 2.22985 14. RY*( 9) N 1 0.00000 2.50156 15. RY*( 10) N 1 0.00000 2.14854 16. RY*( 1) H 2 0.00093 1.36323 17. RY*( 2) H 2 0.00041 1.59346 18. RY*( 3) H 2 0.00028 2.35152 19. RY*( 4) H 2 0.00000 2.98142 20. RY*( 1) H 3 0.00093 1.36323 21. RY*( 2) H 3 0.00041 1.59346 22. RY*( 3) H 3 0.00028 2.35152 23. RY*( 4) H 3 0.00000 2.98142 24. RY*( 1) H 4 0.00093 1.36323 25. RY*( 2) H 4 0.00041 1.59346 26. RY*( 3) H 4 0.00028 2.35152 27. RY*( 4) H 4 0.00000 2.98142 28. BD*( 1) N 1 - H 2 0.00000 0.52605 29. BD*( 1) N 1 - H 3 0.00000 0.52605 30. BD*( 1) N 1 - H 4 0.00000 0.52605 ------------------------------- Total Lewis 9.99513 ( 99.9513%) Valence non-Lewis 0.00001 ( 0.0001%) Rydberg non-Lewis 0.00486 ( 0.0486%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-271|SP|RB3LYP|6-31G(d,p)|H3N1|AK7611|13-Oct -2013|0||# b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity||NH3 Opti misation||0,1|N,0,0.,0.,0.10000002|H,0,0.,0.94280907,-0.23333326|H,0,- 0.81649661,-0.47140454,-0.23333326|H,0,0.81649661,-0.47140454,-0.23333 326||Version=EM64W-G09RevD.01|State=1-A1|HF=-56.5566416|RMSD=3.670e-01 0|Dipole=0.,0.,-0.6470773|Quadrupole=0.7013779,0.7013779,-1.4027558,0. ,0.,0.|PG=C03V [C3(N1),3SGV(H1)]||@ EVERYTHING'S GOT A MORAL, IF ONLY YOU CAN FIND IT. -- LEWIS CARROL, ALICE IN WONDERLAND Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sun Oct 13 14:55:10 2013.