Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/395652/Gau-201266.inp" -scrdir="/scratch/webmo-1704971/395652/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 201267. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, 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, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 13-Aug-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) ---------------------------------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ----------- H3N ammonia ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N H 1 B1 H 1 B2 2 A1 H 1 B3 2 A2 3 D1 0 Variables: B1 1.01553 B2 1.01554 B3 1.01554 A1 107.24126 A2 107.24126 D1 114.91381 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.015535 3 1 0 0.969902 0.000000 -0.301000 4 1 0 -0.408576 -0.879645 -0.301000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.015535 0.000000 3 H 1.015535 1.635229 0.000000 4 H 1.015535 1.635229 1.635230 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 0.112244 2 1 0 0.000000 0.944100 -0.261903 3 1 0 -0.817615 -0.472050 -0.261903 4 1 0 0.817615 -0.472050 -0.261903 --------------------------------------------------------------------- Rotational constants (GHZ): 298.0644364 298.0644364 187.5317500 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.6293480000D+04 0.1969788147D-02 0.9490440000D+03 0.1496128592D-01 0.2187760000D+03 0.7350053084D-01 0.6369160000D+02 0.2489367658D+00 0.1882820000D+02 0.6024594331D+00 0.2720230000D+01 0.2562017589D+00 SP 3 1.00 0.000000000000 0.3063310000D+02 0.1119060795D+00 0.3831191864D-01 0.7026140000D+01 0.9216666549D+00 0.2374031155D+00 0.2112050000D+01 -0.2569191826D-02 0.8175923978D+00 SP 1 1.00 0.000000000000 0.6840090000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2008780000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.6390000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1826000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.4565000000D+00 0.1000000000D+01 **** 2 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 3 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 32 symmetry adapted cartesian basis functions of A' symmetry. There are 15 symmetry adapted cartesian basis functions of A" symmetry. There are 30 symmetry adapted basis functions of A' symmetry. There are 15 symmetry adapted basis functions of A" symmetry. 45 basis functions, 66 primitive gaussians, 47 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.9135603729 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= 45 RedAO= T EigKep= 5.42D-03 NBF= 30 15 NBsUse= 45 1.00D-06 EigRej= -1.00D+00 NBFU= 30 15 ExpMin= 6.39D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+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 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (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=14437212. 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) = -56.5838379709 A.U. after 9 cycles NFock= 9 Conv=0.44D-08 -V/T= 2.0043 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.29533 -0.85707 -0.46798 -0.46798 -0.27311 Alpha virt. eigenvalues -- 0.01108 0.08610 0.08610 0.11376 0.14968 Alpha virt. eigenvalues -- 0.14968 0.20004 0.48094 0.48094 0.61161 Alpha virt. eigenvalues -- 0.69657 0.69657 0.75544 0.87402 0.87402 Alpha virt. eigenvalues -- 0.92511 1.15042 1.40085 1.40085 1.51565 Alpha virt. eigenvalues -- 1.66474 1.66474 2.04370 2.23093 2.23093 Alpha virt. eigenvalues -- 2.39226 2.48936 2.48936 2.57792 2.57792 Alpha virt. eigenvalues -- 2.79370 3.99705 4.59775 4.59775 4.82187 Alpha virt. eigenvalues -- 4.82187 4.84221 5.21165 5.21165 35.61372 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (E)--O (E)--O (A1)--O Eigenvalues -- -14.29533 -0.85707 -0.46798 -0.46798 -0.27311 1 1 N 1S 0.55737 -0.11188 -0.00000 0.00000 -0.03759 2 2S 0.46576 -0.17573 -0.00000 0.00000 -0.06089 3 2PX 0.00000 0.00000 0.00000 0.22321 0.00000 4 2PY -0.00000 -0.00000 0.22321 0.00000 -0.00000 5 2PZ -0.00116 -0.04592 0.00000 0.00000 0.25760 6 3S 0.01500 0.48373 0.00000 0.00000 0.18213 7 3PX 0.00000 0.00000 0.00000 0.31403 0.00000 8 3PY 0.00000 0.00000 0.31403 0.00000 0.00000 9 3PZ -0.00133 -0.06671 0.00000 0.00000 0.37000 10 4S -0.00108 0.31077 -0.00000 0.00000 0.25013 11 4PX 0.00000 0.00000 0.00000 0.20573 0.00000 12 4PY 0.00000 0.00000 0.20573 0.00000 0.00000 13 4PZ -0.00124 -0.02636 0.00000 0.00000 0.37457 14 5S -0.00394 0.04723 -0.00000 0.00000 -0.06920 15 5PX 0.00000 0.00000 0.00000 0.02074 0.00000 16 5PY -0.00000 0.00000 0.02074 0.00000 0.00000 17 5PZ 0.00133 -0.01037 0.00000 0.00000 0.14265 18 6D 0 -0.00027 -0.00350 -0.00000 0.00000 -0.00394 19 6D+1 0.00000 0.00000 0.00000 -0.01037 0.00000 20 6D-1 -0.00000 0.00000 -0.01037 0.00000 0.00000 21 6D+2 -0.00000 -0.00000 -0.00877 0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 -0.00877 0.00000 23 7D 0 -0.00071 -0.00080 -0.00000 0.00000 -0.03090 24 7D+1 0.00000 0.00000 0.00000 -0.02035 0.00000 25 7D-1 -0.00000 -0.00000 -0.02035 0.00000 -0.00000 26 7D+2 -0.00000 -0.00000 -0.00067 0.00000 -0.00000 27 7D-2 0.00000 0.00000 0.00000 -0.00067 0.00000 28 2 H 1S 0.00010 0.09306 0.17576 0.00000 -0.04152 29 2S -0.00338 0.09631 0.23689 0.00000 -0.06655 30 3S 0.00284 -0.01492 0.08350 0.00000 0.01797 31 4PX 0.00000 0.00000 0.00000 0.01478 0.00000 32 4PY 0.00181 -0.02078 -0.02078 0.00000 0.00982 33 4PZ -0.00067 0.00559 0.01431 0.00000 0.01908 34 3 H 1S 0.00010 0.09306 -0.08788 -0.15221 -0.04152 35 2S -0.00338 0.09631 -0.11844 -0.20515 -0.06655 36 3S 0.00284 -0.01492 -0.04175 -0.07231 0.01797 37 4PX -0.00157 0.01800 -0.01540 -0.01189 -0.00850 38 4PY -0.00090 0.01039 0.00589 -0.01540 -0.00491 39 4PZ -0.00067 0.00559 -0.00715 -0.01239 0.01908 40 4 H 1S 0.00010 0.09306 -0.08788 0.15221 -0.04152 41 2S -0.00338 0.09631 -0.11844 0.20515 -0.06655 42 3S 0.00284 -0.01492 -0.04175 0.07231 0.01797 43 4PX 0.00157 -0.01800 0.01540 -0.01189 0.00850 44 4PY -0.00090 0.01039 0.00589 0.01540 -0.00491 45 4PZ -0.00067 0.00559 -0.00715 0.01239 0.01908 6 7 8 9 10 (A1)--V (E)--V (E)--V (A1)--V (E)--V Eigenvalues -- 0.01108 0.08610 0.08610 0.11376 0.14968 1 1 N 1S 0.04209 0.00000 0.00000 0.02683 0.00000 2 2S 0.06810 0.00000 0.00000 0.04235 0.00000 3 2PX 0.00000 0.00000 -0.11044 0.00000 0.13589 4 2PY 0.00000 -0.11044 0.00000 -0.00000 0.00000 5 2PZ 0.06452 -0.00000 0.00000 -0.10780 0.00000 6 3S -0.17964 -0.00000 0.00000 -0.09702 0.00000 7 3PX 0.00000 0.00000 -0.16332 0.00000 0.14540 8 3PY 0.00000 -0.16332 0.00000 -0.00000 0.00000 9 3PZ 0.12411 -0.00000 0.00000 -0.10668 0.00000 10 4S -0.79697 -0.00000 0.00000 -0.63601 0.00000 11 4PX 0.00000 0.00000 -0.54843 0.00000 0.68857 12 4PY 0.00000 -0.54843 0.00000 -0.00000 0.00000 13 4PZ 0.16488 -0.00000 0.00000 -0.40943 0.00000 14 5S 2.77506 -0.00000 0.00000 -0.81172 0.00000 15 5PX 0.00000 0.00000 1.50474 0.00000 1.66402 16 5PY 0.00000 1.50474 0.00000 -0.00000 0.00000 17 5PZ -0.68550 0.00000 0.00000 1.42372 0.00000 18 6D 0 -0.00010 -0.00000 0.00000 0.00147 0.00000 19 6D+1 0.00000 0.00000 0.00208 0.00000 0.00649 20 6D-1 0.00000 0.00208 0.00000 -0.00000 0.00000 21 6D+2 0.00000 0.00039 0.00000 -0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00039 0.00000 0.01047 23 7D 0 0.00806 0.00000 0.00000 0.00584 0.00000 24 7D+1 0.00000 0.00000 0.05123 0.00000 0.00493 25 7D-1 -0.00000 0.05123 0.00000 0.00000 0.00000 26 7D+2 -0.00000 0.05034 0.00000 0.00000 0.00000 27 7D-2 0.00000 0.00000 0.05034 0.00000 0.03741 28 2 H 1S 0.00057 -0.02490 0.00000 0.02426 0.00000 29 2S 0.18403 0.21172 0.00000 -0.00287 0.00000 30 3S -0.67912 -0.51573 0.00000 0.63742 0.00000 31 4PX 0.00000 0.00000 0.01243 0.00000 0.01864 32 4PY 0.00307 -0.01023 0.00000 0.00058 0.00000 33 4PZ 0.00046 0.00610 0.00000 0.00933 0.00000 34 3 H 1S 0.00057 0.01245 0.02156 0.02426 0.07959 35 2S 0.18403 -0.10586 -0.18335 -0.00287 0.09597 36 3S -0.67912 0.25787 0.44664 0.63742 2.60834 37 4PX -0.00266 -0.00981 -0.00457 -0.00051 -0.00917 38 4PY -0.00153 0.00677 -0.00981 -0.00029 -0.01606 39 4PZ 0.00046 -0.00305 -0.00529 0.00933 -0.01665 40 4 H 1S 0.00057 0.01245 -0.02156 0.02426 -0.07959 41 2S 0.18403 -0.10586 0.18335 -0.00287 -0.09597 42 3S -0.67912 0.25787 -0.44664 0.63742 -2.60834 43 4PX 0.00266 0.00981 -0.00457 0.00051 -0.00917 44 4PY -0.00153 0.00677 0.00981 -0.00029 0.01606 45 4PZ 0.00046 -0.00305 0.00529 0.00933 0.01665 11 12 13 14 15 (E)--V (A1)--V (E)--V (E)--V (A1)--V Eigenvalues -- 0.14968 0.20004 0.48094 0.48094 0.61161 1 1 N 1S 0.00000 -0.03941 0.00000 0.00000 0.02774 2 2S 0.00000 -0.06199 0.00000 0.00000 0.04730 3 2PX 0.00000 0.00000 0.00000 -0.06416 0.00000 4 2PY -0.13589 -0.00000 0.06416 0.00000 -0.00000 5 2PZ 0.00000 -0.09124 0.00000 0.00000 -0.00980 6 3S -0.00000 0.12328 -0.00000 0.00000 -0.05037 7 3PX 0.00000 0.00000 0.00000 -0.22282 0.00000 8 3PY -0.14540 -0.00000 0.22282 0.00000 -0.00000 9 3PZ 0.00000 -0.10254 0.00000 0.00000 -0.01880 10 4S -0.00000 1.43408 -0.00000 0.00000 -1.38167 11 4PX 0.00000 0.00000 0.00000 -1.25462 0.00000 12 4PY -0.68857 -0.00000 1.25462 0.00000 -0.00000 13 4PZ 0.00000 -0.52435 0.00000 0.00000 0.96183 14 5S -0.00000 6.65366 0.00000 0.00000 4.87038 15 5PX 0.00000 0.00000 0.00000 1.88818 0.00000 16 5PY -1.66402 -0.00000 -1.88818 0.00000 0.00000 17 5PZ 0.00000 -1.18486 -0.00000 0.00000 -1.23234 18 6D 0 -0.00000 0.00736 -0.00000 0.00000 -0.01545 19 6D+1 0.00000 0.00000 0.00000 -0.02047 0.00000 20 6D-1 -0.00649 -0.00000 0.02047 0.00000 -0.00000 21 6D+2 -0.01047 -0.00000 0.02619 0.00000 -0.00000 22 6D-2 0.00000 0.00000 0.00000 -0.02619 0.00000 23 7D 0 0.00000 0.03755 0.00000 0.00000 -0.08855 24 7D+1 0.00000 0.00000 0.00000 0.12858 0.00000 25 7D-1 -0.00493 -0.00000 -0.12858 0.00000 -0.00000 26 7D+2 -0.03741 -0.00000 -0.07254 0.00000 -0.00000 27 7D-2 0.00000 0.00000 0.00000 0.07254 0.00000 28 2 H 1S 0.09190 -0.06686 -0.13234 0.00000 0.08749 29 2S 0.11081 -0.06484 -2.01439 0.00000 1.65443 30 3S 3.01186 -3.10229 3.37601 0.00000 -2.63734 31 4PX 0.00000 0.00000 0.00000 -0.03602 0.00000 32 4PY 0.01844 -0.00996 0.09810 0.00000 -0.03289 33 4PZ -0.01923 -0.00343 -0.02150 0.00000 0.04262 34 3 H 1S -0.04595 -0.06686 0.06617 -0.11461 0.08749 35 2S -0.05541 -0.06484 1.00720 -1.74452 1.65443 36 3S -1.50593 -3.10229 -1.68801 2.92371 -2.63734 37 4PX 0.01606 0.00863 0.02688 -0.08258 0.02848 38 4PY -0.00937 0.00498 0.05154 -0.02688 0.01644 39 4PZ 0.00961 -0.00343 0.01075 -0.01862 0.04262 40 4 H 1S -0.04595 -0.06686 0.06617 0.11461 0.08749 41 2S -0.05541 -0.06484 1.00720 1.74452 1.65443 42 3S -1.50593 -3.10229 -1.68801 -2.92371 -2.63734 43 4PX -0.01606 -0.00863 -0.02688 -0.08258 -0.02848 44 4PY -0.00937 0.00498 0.05154 0.02688 0.01644 45 4PZ 0.00961 -0.00343 0.01075 0.01862 0.04262 16 17 18 19 20 (E)--V (E)--V (A1)--V (E)--V (E)--V Eigenvalues -- 0.69657 0.69657 0.75544 0.87402 0.87402 1 1 N 1S 0.00000 0.00000 0.03174 0.00000 0.00000 2 2S 0.00000 0.00000 0.06055 0.00000 0.00000 3 2PX 0.00000 -0.28539 0.00000 0.00000 0.00279 4 2PY -0.28539 0.00000 0.00000 0.00279 0.00000 5 2PZ 0.00000 0.00000 0.26733 -0.00000 0.00000 6 3S -0.00000 0.00000 -0.51802 -0.00000 0.00000 7 3PX 0.00000 -0.67991 0.00000 0.00000 -0.01822 8 3PY -0.67991 0.00000 0.00000 -0.01822 0.00000 9 3PZ 0.00000 0.00000 0.77666 -0.00000 0.00000 10 4S 0.00000 0.00000 1.74158 0.00000 0.00000 11 4PX 0.00000 2.22168 0.00000 0.00000 0.38546 12 4PY 2.22168 0.00000 -0.00000 0.38546 0.00000 13 4PZ -0.00000 0.00000 -1.73551 0.00000 0.00000 14 5S -0.00000 0.00000 2.36948 -0.00000 0.00000 15 5PX 0.00000 -0.36830 0.00000 0.00000 -0.15159 16 5PY -0.36830 0.00000 0.00000 -0.15159 0.00000 17 5PZ 0.00000 0.00000 0.12696 -0.00000 0.00000 18 6D 0 -0.00000 0.00000 -0.01125 0.00000 0.00000 19 6D+1 0.00000 0.01493 0.00000 0.00000 0.00904 20 6D-1 0.01493 0.00000 -0.00000 0.00904 0.00000 21 6D+2 0.00631 0.00000 -0.00000 -0.00597 0.00000 22 6D-2 0.00000 0.00631 0.00000 0.00000 -0.00597 23 7D 0 -0.00000 0.00000 0.03034 -0.00000 0.00000 24 7D+1 0.00000 -0.27286 0.00000 0.00000 0.55548 25 7D-1 -0.27286 0.00000 -0.00000 0.55548 0.00000 26 7D+2 -0.22331 0.00000 -0.00000 -0.47541 0.00000 27 7D-2 0.00000 -0.22331 0.00000 0.00000 -0.47541 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-0.00000 0.00079 0.00396 -0.00006 -0.00000 34 3 H 1S 0.02195 0.00732 0.00578 0.00318 0.00103 35 2S 0.04382 0.01461 0.01305 0.00960 0.00291 36 3S 0.00999 0.00333 -0.00219 -0.00325 0.00120 37 4PX -0.00040 0.00093 0.00085 0.00019 -0.00006 38 4PY 0.00093 0.00061 0.00028 0.00006 0.00002 39 4PZ 0.00059 0.00020 0.00396 -0.00006 0.00001 40 4 H 1S 0.02195 0.00732 0.00578 0.00318 0.00103 41 2S 0.04382 0.01461 0.01305 0.00960 0.00291 42 3S 0.00999 0.00333 -0.00219 -0.00325 0.00120 43 4PX -0.00040 0.00093 0.00085 0.00019 -0.00006 44 4PY 0.00093 0.00061 0.00028 0.00006 0.00002 45 4PZ 0.00059 0.00020 0.00396 -0.00006 0.00001 16 17 18 19 20 16 5PY 0.00086 17 5PZ 0.00000 0.04092 18 6D 0 0.00000 0.00000 0.00006 19 6D+1 0.00000 0.00000 0.00000 0.00022 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00022 21 6D+2 0.00000 0.00000 0.00000 -0.00000 -0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 0.00000 0.00000 0.00011 0.00000 0.00000 24 7D+1 0.00000 0.00000 0.00000 0.00019 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00019 26 7D+2 0.00000 0.00000 0.00000 0.00000 -0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 H 1S 0.00137 0.00102 0.00001 0.00000 0.00033 29 2S 0.00388 0.00328 0.00000 0.00000 0.00023 30 3S 0.00160 -0.00099 0.00000 0.00000 0.00001 31 4PX 0.00000 -0.00000 0.00000 0.00002 -0.00000 32 4PY -0.00009 0.00008 0.00000 0.00000 0.00006 33 4PZ 0.00002 0.00086 0.00002 0.00000 -0.00002 34 3 H 1S 0.00034 0.00102 0.00001 0.00024 0.00008 35 2S 0.00097 0.00328 0.00000 0.00017 0.00006 36 3S 0.00040 -0.00099 0.00000 0.00001 0.00000 37 4PX 0.00002 0.00006 0.00000 0.00002 0.00003 38 4PY 0.00004 0.00002 0.00000 0.00003 0.00000 39 4PZ 0.00000 0.00086 0.00002 -0.00002 -0.00001 40 4 H 1S 0.00034 0.00102 0.00001 0.00024 0.00008 41 2S 0.00097 0.00328 0.00000 0.00017 0.00006 42 3S 0.00040 -0.00099 0.00000 0.00001 0.00000 43 4PX 0.00002 0.00006 0.00000 0.00002 0.00003 44 4PY 0.00004 0.00002 0.00000 0.00003 0.00000 45 4PZ 0.00000 0.00086 0.00002 -0.00002 -0.00001 21 22 23 24 25 21 6D+2 0.00015 22 6D-2 0.00000 0.00015 23 7D 0 0.00000 -0.00000 0.00191 24 7D+1 -0.00000 0.00000 0.00000 0.00083 25 7D-1 -0.00000 0.00000 0.00000 0.00000 0.00083 26 7D+2 0.00001 0.00000 0.00000 0.00000 -0.00000 27 7D-2 0.00000 0.00001 0.00000 0.00000 0.00000 28 2 H 1S 0.00035 -0.00000 -0.00035 -0.00000 0.00209 29 2S 0.00024 -0.00000 -0.00038 0.00000 0.00187 30 3S 0.00001 -0.00000 0.00002 0.00000 0.00013 31 4PX -0.00000 -0.00004 -0.00000 0.00012 -0.00000 32 4PY 0.00004 -0.00000 0.00006 0.00000 0.00013 33 4PZ 0.00003 -0.00000 0.00035 0.00000 -0.00020 34 3 H 1S 0.00009 0.00026 -0.00035 0.00157 0.00052 35 2S 0.00006 0.00018 -0.00038 0.00140 0.00047 36 3S 0.00000 0.00001 0.00002 0.00010 0.00003 37 4PX -0.00001 0.00003 0.00005 0.00003 0.00009 38 4PY -0.00001 -0.00001 0.00002 0.00009 0.00003 39 4PZ 0.00001 0.00002 0.00035 -0.00015 -0.00005 40 4 H 1S 0.00009 0.00026 -0.00035 0.00157 0.00052 41 2S 0.00006 0.00018 -0.00038 0.00140 0.00047 42 3S 0.00000 0.00001 0.00002 0.00010 0.00003 43 4PX -0.00001 0.00003 0.00005 0.00003 0.00009 44 4PY -0.00001 -0.00001 0.00002 0.00009 0.00003 45 4PZ 0.00001 0.00002 0.00035 -0.00015 -0.00005 26 27 28 29 30 26 7D+2 0.00000 27 7D-2 0.00000 0.00000 28 2 H 1S 0.00009 -0.00000 0.08255 29 2S 0.00008 -0.00000 0.07539 0.13966 30 3S 0.00001 -0.00000 0.00937 0.02704 0.01505 31 4PX 0.00000 -0.00001 0.00000 0.00000 0.00000 32 4PY -0.00000 -0.00000 0.00000 0.00000 0.00000 33 4PZ 0.00000 -0.00000 0.00000 0.00000 0.00000 34 3 H 1S 0.00002 0.00007 -0.00003 -0.00109 -0.00286 35 2S 0.00002 0.00006 -0.00109 -0.00605 -0.00938 36 3S 0.00000 0.00000 -0.00286 -0.00938 -0.00359 37 4PX -0.00000 0.00000 -0.00002 -0.00022 -0.00024 38 4PY -0.00000 -0.00000 0.00014 0.00077 0.00006 39 4PZ 0.00000 0.00000 -0.00000 -0.00000 -0.00000 40 4 H 1S 0.00002 0.00007 -0.00003 -0.00109 -0.00286 41 2S 0.00002 0.00006 -0.00109 -0.00605 -0.00938 42 3S 0.00000 0.00000 -0.00286 -0.00938 -0.00359 43 4PX -0.00000 0.00000 -0.00002 -0.00022 -0.00024 44 4PY -0.00000 -0.00000 0.00014 0.00077 0.00006 45 4PZ 0.00000 0.00000 -0.00000 -0.00000 -0.00000 31 32 33 34 35 31 4PX 0.00044 32 4PY -0.00000 0.00193 33 4PZ 0.00000 -0.00000 0.00120 34 3 H 1S 0.00008 0.00003 0.00000 0.08255 35 2S 0.00049 0.00006 0.00000 0.07539 0.13966 36 3S 0.00015 -0.00034 0.00000 0.00937 0.02704 37 4PX 0.00001 0.00002 0.00000 0.00000 0.00000 38 4PY 0.00004 0.00009 -0.00000 0.00000 0.00000 39 4PZ 0.00000 -0.00000 0.00002 0.00000 0.00000 40 4 H 1S 0.00008 0.00003 -0.00000 -0.00003 -0.00109 41 2S 0.00049 0.00006 -0.00000 -0.00109 -0.00605 42 3S 0.00015 -0.00034 -0.00000 -0.00286 -0.00938 43 4PX 0.00001 0.00002 -0.00000 0.00011 0.00055 44 4PY 0.00004 0.00009 -0.00000 -0.00000 -0.00000 45 4PZ -0.00000 -0.00000 0.00002 0.00000 0.00000 36 37 38 39 40 36 3S 0.01505 37 4PX 0.00000 0.00155 38 4PY 0.00000 -0.00000 0.00081 39 4PZ 0.00000 -0.00000 0.00000 0.00120 40 4 H 1S -0.00286 0.00011 -0.00000 0.00000 0.08255 41 2S -0.00938 0.00055 -0.00000 0.00000 0.07539 42 3S -0.00359 -0.00018 -0.00000 0.00000 0.00937 43 4PX -0.00018 0.00017 -0.00000 0.00000 0.00000 44 4PY -0.00000 0.00000 -0.00000 -0.00000 0.00000 45 4PZ 0.00000 -0.00000 -0.00000 0.00002 0.00000 41 42 43 44 45 41 2S 0.13966 42 3S 0.02704 0.01505 43 4PX 0.00000 0.00000 0.00155 44 4PY 0.00000 0.00000 -0.00000 0.00081 45 4PZ 0.00000 0.00000 -0.00000 0.00000 0.00120 Gross orbital populations: 1 1 1 N 1S 1.09460 2 2S 0.89650 3 2PX 0.24240 4 2PY 0.24240 5 2PZ 0.31632 6 3S 0.87281 7 3PX 0.53695 8 3PY 0.53695 9 3PZ 0.66685 10 4S 0.66603 11 4PX 0.34853 12 4PY 0.34853 13 4PZ 0.64128 14 5S 0.04597 15 5PX 0.02053 16 5PY 0.02053 17 5PZ 0.15574 18 6D 0 0.00029 19 6D+1 0.00134 20 6D-1 0.00134 21 6D+2 0.00110 22 6D-2 0.00110 23 7D 0 0.00111 24 7D+1 0.00723 25 7D-1 0.00723 26 7D+2 0.00025 27 7D-2 0.00025 28 2 H 1S 0.27669 29 2S 0.42144 30 3S 0.03402 31 4PX 0.00724 32 4PY 0.02037 33 4PZ 0.01551 34 3 H 1S 0.27669 35 2S 0.42144 36 3S 0.03402 37 4PX 0.01709 38 4PY 0.01053 39 4PZ 0.01551 40 4 H 1S 0.27669 41 2S 0.42144 42 3S 0.03402 43 4PX 0.01709 44 4PY 0.01053 45 4PZ 0.01551 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.530440 0.381241 0.381241 0.381241 2 H 0.381241 0.464432 -0.035198 -0.035198 3 H 0.381241 -0.035198 0.464432 -0.035198 4 H 0.381241 -0.035198 -0.035198 0.464432 Mulliken charges: 1 1 N -0.674165 2 H 0.224722 3 H 0.224722 4 H 0.224722 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 27.2327 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -1.6464 Tot= 1.6464 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.3564 YY= -6.3564 ZZ= -9.6605 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1014 YY= 1.1014 ZZ= -2.2028 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.9255 ZZZ= -1.5492 XYY= 0.0000 XXY= -0.9255 XXZ= -0.8807 XZZ= 0.0000 YZZ= -0.0000 YYZ= -0.8807 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10.7472 YYYY= -10.7472 ZZZZ= -14.5398 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3478 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -3.5824 XXZZ= -4.2983 YYZZ= -4.2983 XXYZ= 0.3478 YYXZ= -0.0000 ZZXY= 0.0000 N-N= 1.191356037285D+01 E-N=-1.559423555362D+02 KE= 5.634117451444D+01 Symmetry A' KE= 5.365591626286D+01 Symmetry A" KE= 2.685258251582D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.295332 22.052807 2 (A1)--O -0.857074 1.845006 3 (E)--O -0.467975 1.342629 4 (E)--O -0.467975 1.342629 5 (A1)--O -0.273109 1.587516 6 (A1)--V 0.011084 0.485187 7 (E)--V 0.086100 0.390436 8 (E)--V 0.086100 0.390436 9 (A1)--V 0.113758 0.471783 10 (E)--V 0.149683 0.687059 11 (E)--V 0.149683 0.687059 12 (A1)--V 0.200041 0.759534 13 (E)--V 0.480939 1.094098 14 (E)--V 0.480939 1.094098 15 (A1)--V 0.611613 1.300714 16 (E)--V 0.696567 2.141322 17 (E)--V 0.696567 2.141322 18 (A1)--V 0.755436 2.282028 19 (E)--V 0.874020 1.549553 20 (E)--V 0.874020 1.549553 21 (A1)--V 0.925111 2.768172 22 (A1)--V 1.150424 1.865481 23 (E)--V 1.400850 2.067273 24 (E)--V 1.400850 2.067273 25 (A2)--V 1.515649 2.182020 26 (E)--V 1.664742 2.299045 27 (E)--V 1.664742 2.299045 28 (A1)--V 2.043703 2.740414 29 (E)--V 2.230935 2.852830 30 (E)--V 2.230935 2.852830 31 (A1)--V 2.392262 4.249141 32 (E)--V 2.489361 4.677313 33 (E)--V 2.489361 4.677313 34 (E)--V 2.577916 3.812976 35 (E)--V 2.577916 3.812976 36 (A1)--V 2.793701 4.623273 37 (A1)--V 3.997048 8.899484 38 (E)--V 4.597754 8.639223 39 (E)--V 4.597754 8.639223 40 (E)--V 4.821872 7.304302 41 (E)--V 4.821872 7.304302 42 (A1)--V 4.842212 7.291430 43 (E)--V 5.211647 8.206411 44 (E)--V 5.211647 8.206411 45 (A1)--V 35.613716 89.021671 Total kinetic energy from orbitals= 5.634117451444D+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 /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: H3N ammonia Storage needed: 6375 in NPA, 8278 in NBO (********** available) GSVD: LWork= -15 too small for GESVD, short by 3825 words or 3825 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99965 -14.11754 2 N 1 S Val( 2S) 1.49771 -0.61518 3 N 1 S Ryd( 3S) 0.00081 0.32011 4 N 1 S Ryd( 4S) 0.00000 2.66027 5 N 1 S Ryd( 5S) 0.00000 33.51479 6 N 1 px Val( 2p) 1.34668 -0.18421 7 N 1 px Ryd( 3p) 0.00262 0.43062 8 N 1 px Ryd( 4p) 0.00000 2.22248 9 N 1 px Ryd( 5p) 0.00000 2.53478 10 N 1 py Val( 2p) 1.34668 -0.18421 11 N 1 py Ryd( 3p) 0.00262 0.43062 12 N 1 py Ryd( 4p) 0.00000 2.22248 13 N 1 py Ryd( 5p) 0.00000 2.53478 14 N 1 pz Val( 2p) 1.84045 -0.22975 15 N 1 pz Ryd( 3p) 0.00887 0.38430 16 N 1 pz Ryd( 4p) 0.00011 1.97816 17 N 1 pz Ryd( 5p) 0.00000 2.46011 18 N 1 dxy Ryd( 3d) 0.00004 1.84015 19 N 1 dxy Ryd( 4d) 0.00022 4.69824 20 N 1 dxz Ryd( 3d) 0.00155 1.76930 21 N 1 dxz Ryd( 4d) 0.00002 4.64512 22 N 1 dyz Ryd( 3d) 0.00155 1.76930 23 N 1 dyz Ryd( 4d) 0.00002 4.64512 24 N 1 dx2y2 Ryd( 3d) 0.00004 1.84015 25 N 1 dx2y2 Ryd( 4d) 0.00022 4.69824 26 N 1 dz2 Ryd( 3d) 0.00235 1.57193 27 N 1 dz2 Ryd( 4d) 0.00013 4.54752 28 H 2 S Val( 1S) 0.64712 0.08498 29 H 2 S Ryd( 2S) 0.00017 0.68689 30 H 2 S Ryd( 3S) 0.00014 1.99233 31 H 2 px Ryd( 2p) 0.00038 1.76062 32 H 2 py Ryd( 2p) 0.00055 2.59185 33 H 2 pz Ryd( 2p) 0.00086 1.81046 34 H 3 S Val( 1S) 0.64712 0.08498 35 H 3 S Ryd( 2S) 0.00017 0.68689 36 H 3 S Ryd( 3S) 0.00014 1.99233 37 H 3 px Ryd( 2p) 0.00051 2.38404 38 H 3 py Ryd( 2p) 0.00042 1.96843 39 H 3 pz Ryd( 2p) 0.00086 1.81046 40 H 4 S Val( 1S) 0.64712 0.08498 41 H 4 S Ryd( 2S) 0.00017 0.68689 42 H 4 S Ryd( 3S) 0.00014 1.99233 43 H 4 px Ryd( 2p) 0.00051 2.38404 44 H 4 py Ryd( 2p) 0.00042 1.96843 45 H 4 pz Ryd( 2p) 0.00086 1.81046 WARNING: Population inversion found on atom N 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -1.05232 1.99965 6.03152 0.02115 8.05232 H 2 0.35077 0.00000 0.64712 0.00211 0.64923 H 3 0.35077 0.00000 0.64712 0.00211 0.64923 H 4 0.35077 0.00000 0.64712 0.00211 0.64923 ======================================================================= * Total * -0.00000 1.99965 7.97288 0.02747 10.00000 Natural Population -------------------------------------------------------- Core 1.99965 ( 99.9827% of 2) Valence 7.97288 ( 99.6610% of 8) Natural Minimal Basis 9.97253 ( 99.7253% of 10) Natural Rydberg Basis 0.02747 ( 0.2747% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.50)2p( 4.53)3p( 0.01)3d( 0.01) H 2 1S( 0.65) H 3 1S( 0.65) H 4 1S( 0.65) 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 9.99532 0.00468 1 3 0 1 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99965 ( 99.983% of 2) Valence Lewis 7.99566 ( 99.946% of 8) ================== ============================ Total Lewis 9.99532 ( 99.953% of 10) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 10) Rydberg non-Lewis 0.00468 ( 0.047% of 10) ================== ============================ Total non-Lewis 0.00468 ( 0.047% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99954) BD ( 1) N 1 - H 2 ( 67.61%) 0.8222* N 1 s( 25.75%)p 2.88( 74.16%)d 0.00( 0.09%) -0.0000 0.5074 0.0077 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.8152 0.0360 0.0010 -0.0000 -0.2754 0.0022 0.0049 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0276 -0.0027 -0.0044 -0.0103 -0.0001 -0.0024 ( 32.39%) 0.5691* H 2 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0000 -0.0000 0.0000 -0.0284 0.0066 2. (1.99954) BD ( 1) N 1 - H 3 ( 67.61%) 0.8222* N 1 s( 25.75%)p 2.88( 74.16%)d 0.00( 0.09%) -0.0000 0.5074 0.0077 -0.0000 -0.0000 -0.7059 -0.0312 -0.0008 0.0000 -0.4076 -0.0180 -0.0005 0.0000 -0.2754 0.0022 0.0049 -0.0000 0.0038 0.0089 0.0239 0.0024 0.0138 0.0014 0.0022 0.0052 -0.0001 -0.0024 ( 32.39%) 0.5691* H 3 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0000 -0.0000 0.0246 0.0142 0.0066 3. (1.99954) BD ( 1) N 1 - H 4 ( 67.61%) 0.8222* N 1 s( 25.75%)p 2.88( 74.16%)d 0.00( 0.09%) -0.0000 0.5074 0.0077 -0.0000 -0.0000 0.7059 0.0312 0.0008 -0.0000 -0.4076 -0.0180 -0.0005 0.0000 -0.2754 0.0022 0.0049 -0.0000 -0.0038 -0.0089 -0.0239 -0.0024 0.0138 0.0014 0.0022 0.0052 -0.0001 -0.0024 ( 32.39%) 0.5691* H 4 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0000 -0.0000 -0.0246 0.0142 0.0066 4. (1.99965) CR ( 1) N 1 s(100.00%) 1.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -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. (1.99704) LP ( 1) N 1 s( 22.69%)p 3.40( 77.19%)d 0.01( 0.12%) 0.0001 0.4760 -0.0168 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.8761 -0.0665 0.0013 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0343 0.0072 6. (0.00000) RY*( 1) N 1 s( 99.96%)p 0.00( 0.04%)d 0.00( 0.00%) 7. (0.00000) RY*( 2) N 1 s(100.00%) 8. (0.00000) RY*( 3) N 1 s(100.00%) 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%) 11. (0.00000) RY*( 6) N 1 s( 0.00%)p 1.00(100.00%) 12. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 13. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00(100.00%) 14. (0.00000) RY*( 9) N 1 s( 0.00%)p 1.00(100.00%) 15. (0.00001) RY*(10) N 1 s( 0.08%)p99.99( 99.92%)d 0.01( 0.00%) 16. (0.00001) RY*(11) N 1 s( 0.01%)p 1.00( 99.99%) 17. (0.00000) RY*(12) N 1 s( 0.00%)p 1.00(100.00%) 18. (0.00000) RY*(13) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 19. (0.00000) RY*(14) N 1 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 20. (0.00000) RY*(15) N 1 s( 0.00%)p 1.00( 0.11%)d99.99( 99.89%) 21. (0.00000) RY*(16) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 22. (0.00000) RY*(17) N 1 s( 0.00%)p 1.00( 0.11%)d99.99( 99.89%) 23. (0.00000) RY*(18) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*(19) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 25. (0.00000) RY*(20) N 1 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 26. (0.00001) RY*(21) N 1 s( 0.03%)p 3.33( 0.09%)d99.99( 99.88%) 27. (0.00000) RY*(22) N 1 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 28. (0.00102) RY*( 1) H 2 s( 15.71%)p 5.37( 84.29%) 0.0105 0.3872 -0.0838 -0.0000 0.1601 -0.9041 29. (0.00038) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 30. (0.00015) RY*( 3) H 2 s( 97.20%)p 0.03( 2.80%) -0.0047 0.2514 0.9533 0.0000 -0.1669 -0.0103 31. (0.00001) RY*( 4) H 2 s( 75.57%)p 0.32( 24.43%) 32. (0.00000) RY*( 5) H 2 s( 11.60%)p 7.62( 88.40%) 33. (0.00102) RY*( 1) H 3 s( 15.71%)p 5.37( 84.29%) 0.0105 0.3872 -0.0838 -0.1386 -0.0800 -0.9041 34. (0.00038) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.5000 0.8660 0.0000 35. (0.00015) RY*( 3) H 3 s( 97.20%)p 0.03( 2.80%) -0.0047 0.2514 0.9533 0.1445 0.0834 -0.0103 36. (0.00001) RY*( 4) H 3 s( 75.57%)p 0.32( 24.43%) 37. (0.00000) RY*( 5) H 3 s( 11.60%)p 7.62( 88.40%) 38. (0.00102) RY*( 1) H 4 s( 15.71%)p 5.37( 84.29%) 0.0105 0.3872 -0.0838 0.1386 -0.0800 -0.9041 39. (0.00038) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) -0.0000 0.0000 -0.0000 0.5000 0.8660 -0.0000 40. (0.00015) RY*( 3) H 4 s( 97.20%)p 0.03( 2.80%) -0.0047 0.2514 0.9533 -0.1445 0.0834 -0.0103 41. (0.00001) RY*( 4) H 4 s( 75.57%)p 0.32( 24.43%) 42. (0.00000) RY*( 5) H 4 s( 11.60%)p 7.62( 88.40%) 43. (0.00000) BD*( 1) N 1 - H 2 ( 32.39%) 0.5691* N 1 s( 25.75%)p 2.88( 74.16%)d 0.00( 0.09%) ( 67.61%) -0.8222* H 2 s( 99.91%)p 0.00( 0.09%) 44. (0.00000) BD*( 1) N 1 - H 3 ( 32.39%) 0.5691* N 1 s( 25.75%)p 2.88( 74.16%)d 0.00( 0.09%) ( 67.61%) -0.8222* H 3 s( 99.91%)p 0.00( 0.09%) 45. (0.00000) BD*( 1) N 1 - H 4 ( 32.39%) 0.5691* N 1 s( 25.75%)p 2.88( 74.16%)d 0.00( 0.09%) ( 67.61%) -0.8222* 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 2 111.6 90.0 107.5 90.0 4.1 -- -- -- 2. BD ( 1) N 1 - H 3 111.6 210.0 107.5 210.0 4.1 -- -- -- 3. BD ( 1) N 1 - H 4 111.6 330.0 107.5 330.0 4.1 -- -- -- 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 4. CR ( 1) N 1 / 30. RY*( 3) H 2 1.07 16.33 0.118 4. CR ( 1) N 1 / 35. RY*( 3) H 3 1.07 16.33 0.118 4. CR ( 1) N 1 / 40. RY*( 3) H 4 1.07 16.33 0.118 5. LP ( 1) N 1 / 28. RY*( 1) H 2 1.37 2.10 0.048 5. LP ( 1) N 1 / 33. RY*( 1) H 3 1.37 2.10 0.048 5. LP ( 1) N 1 / 38. RY*( 1) H 4 1.37 2.10 0.048 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H3N) 1. BD ( 1) N 1 - H 2 1.99954 -0.63181 2. BD ( 1) N 1 - H 3 1.99954 -0.63181 3. BD ( 1) N 1 - H 4 1.99954 -0.63181 4. CR ( 1) N 1 1.99965 -14.11759 30(v),35(v),40(v) 5. LP ( 1) N 1 1.99704 -0.34063 28(v),33(v),38(v) 6. RY*( 1) N 1 0.00000 0.32072 7. RY*( 2) N 1 0.00000 2.66027 8. RY*( 3) N 1 0.00000 33.51479 9. RY*( 4) N 1 0.00000 0.42354 10. RY*( 5) N 1 0.00000 2.22240 11. RY*( 6) N 1 0.00000 2.53478 12. RY*( 7) N 1 0.00000 0.42354 13. RY*( 8) N 1 0.00000 2.22240 14. RY*( 9) N 1 0.00000 2.53478 15. RY*( 10) N 1 0.00001 0.38749 16. RY*( 11) N 1 0.00001 1.97849 17. RY*( 12) N 1 0.00000 2.46011 18. RY*( 13) N 1 0.00000 1.83952 19. RY*( 14) N 1 0.00000 4.69736 20. RY*( 15) N 1 0.00000 1.76800 21. RY*( 16) N 1 0.00000 4.64508 22. RY*( 17) N 1 0.00000 1.76797 23. RY*( 18) N 1 0.00000 4.64507 24. RY*( 19) N 1 0.00000 1.83960 25. RY*( 20) N 1 0.00000 4.69732 26. RY*( 21) N 1 0.00001 1.57326 27. RY*( 22) N 1 0.00000 4.54696 28. RY*( 1) H 2 0.00102 1.76207 29. RY*( 2) H 2 0.00038 1.76062 30. RY*( 3) H 2 0.00015 2.21665 31. RY*( 4) H 2 0.00001 0.79014 32. RY*( 5) H 2 0.00000 2.30935 33. RY*( 1) H 3 0.00102 1.76207 34. RY*( 2) H 3 0.00038 1.76062 35. RY*( 3) H 3 0.00015 2.21665 36. RY*( 4) H 3 0.00001 0.79014 37. RY*( 5) H 3 0.00000 2.30935 38. RY*( 1) H 4 0.00102 1.76207 39. RY*( 2) H 4 0.00038 1.76062 40. RY*( 3) H 4 0.00015 2.21665 41. RY*( 4) H 4 0.00001 0.79014 42. RY*( 5) H 4 0.00000 2.30935 43. BD*( 1) N 1 - H 2 0.00000 0.43425 44. BD*( 1) N 1 - H 3 0.00000 0.43425 45. BD*( 1) N 1 - H 4 0.00000 0.43425 ------------------------------- Total Lewis 9.99532 ( 99.9532%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00468 ( 0.0468%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\SP\RB3LYP\6-311+G(2d,p)\H3N1\ESSELMAN\13-Aug-202 6\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\H3N ammonia \\0,1\N\H,1,1.01553473\H,1,1.015535065,2,107.2412627\H,1,1.015535065,2 ,107.2412627,3,114.913814,0\\Version=ES64L-G16RevC.01\State=1-A1\HF=-5 6.583838\RMSD=4.433e-09\Dipole=0.3239374,-0.5076368,0.2386473\Quadrupo le=0.2044821,-0.6898937,0.4854116,0.9627759,-0.4526146,0.7092848\PG=C0 3V [C3(N1),3SGV(H1)]\\@ The archive entry for this job was punched. ... THE UNIVERSE IS NOT ONLY QUEERER THAN WE SUPPOSE, BUT QUEERER THAN WE CAN SUPPOSE ... -- J. B. S. HALDANE Job cpu time: 0 days 0 hours 1 minutes 6.6 seconds. Elapsed time: 0 days 0 hours 0 minutes 4.5 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Thu Aug 13 07:49:53 2026.