Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/395650/Gau-82932.inp" -scrdir="/scratch/webmo-1704971/395650/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 82933. 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). 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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; ----------- H4N2 HN-NH3 ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N N 1 B1 H 2 B2 1 A1 H 1 B3 2 A2 3 D1 0 H 1 B4 2 A3 3 D2 0 H 1 B5 2 A4 3 D3 0 Variables: B1 1.46637 B2 1.02468 B3 1.01855 B4 1.03207 B5 1.03207 A1 102.51227 A2 104.70565 A3 116.20003 A4 116.20003 D1 180. D2 -63.24878 D3 63.24878 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 7 0 0.000000 0.000000 1.466366 3 1 0 1.000341 0.000000 1.688361 4 1 0 -0.985188 0.000000 -0.258563 5 1 0 0.416825 0.826922 -0.455667 6 1 0 0.416825 -0.826922 -0.455667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.466366 0.000000 3 H 1.962459 1.024677 0.000000 4 H 1.018553 1.986448 2.780798 0.000000 5 H 1.032073 2.133484 2.370896 1.639601 0.000000 6 H 1.032073 2.133484 2.370896 1.639601 1.653844 6 6 H 0.000000 Stoichiometry H4N2 Framework group CS[SG(H2N2),X(H2)] Deg. of freedom 8 Full point group CS NOp 2 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 0.047156 -0.599057 0.000000 2 7 0 0.047156 0.867309 0.000000 3 1 0 -0.953185 1.089304 0.000000 4 1 0 1.032344 -0.857620 0.000000 5 1 0 -0.369669 -1.054724 0.826922 6 1 0 -0.369669 -1.054724 -0.826922 --------------------------------------------------------------------- Rotational constants (GHZ): 139.0997589 23.9889218 23.0306134 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 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 **** 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 **** 5 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 **** 6 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 58 symmetry adapted cartesian basis functions of A' symmetry. There are 24 symmetry adapted cartesian basis functions of A" symmetry. There are 54 symmetry adapted basis functions of A' symmetry. There are 24 symmetry adapted basis functions of A" symmetry. 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9399440197 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+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= 78 RedAO= T EigKep= 3.32D-04 NBF= 54 24 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 54 24 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 (A') (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=19250103. 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) = -111.842061914 A.U. after 14 cycles NFock= 14 Conv=0.55D-08 -V/T= 2.0038 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.43542 -14.23996 -0.99506 -0.73107 -0.57144 Alpha occ. eigenvalues -- -0.56128 -0.43977 -0.25275 -0.16692 Alpha virt. eigenvalues -- -0.02672 0.04590 0.05149 0.05499 0.11007 Alpha virt. eigenvalues -- 0.11893 0.13368 0.14904 0.16508 0.19890 Alpha virt. eigenvalues -- 0.21071 0.22426 0.26102 0.44861 0.45992 Alpha virt. eigenvalues -- 0.54909 0.59109 0.62471 0.63321 0.69528 Alpha virt. eigenvalues -- 0.76677 0.79173 0.79329 0.86961 0.87615 Alpha virt. eigenvalues -- 0.95166 1.00294 1.20248 1.26349 1.32635 Alpha virt. eigenvalues -- 1.36807 1.42249 1.44749 1.46516 1.57910 Alpha virt. eigenvalues -- 1.78567 1.84451 1.88125 1.89475 1.94343 Alpha virt. eigenvalues -- 2.03540 2.24005 2.31722 2.36480 2.41601 Alpha virt. eigenvalues -- 2.42659 2.49697 2.63819 2.64147 2.74739 Alpha virt. eigenvalues -- 2.81916 3.77812 3.91832 4.40136 4.50094 Alpha virt. eigenvalues -- 4.53963 4.82746 4.85803 4.92246 4.95010 Alpha virt. eigenvalues -- 5.04008 5.05034 5.09540 5.09738 5.12093 Alpha virt. eigenvalues -- 5.16567 5.31496 35.46642 35.58311 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.43542 -14.23996 -0.99506 -0.73107 -0.57144 1 1 N 1S 0.55742 -0.00017 -0.11026 0.02818 -0.00024 2 2S 0.46569 -0.00018 -0.17363 0.04457 -0.00046 3 2PX 0.00002 0.00001 0.00454 -0.01344 0.22360 4 2PY -0.00016 0.00014 -0.00478 0.12900 0.04845 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.01540 -0.00032 0.48863 -0.12866 0.00329 7 3PX 0.00027 -0.00009 0.00652 -0.01931 0.32148 8 3PY -0.00112 0.00003 0.00198 0.19280 0.07324 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S -0.00418 0.00779 0.26950 -0.10193 -0.00466 11 4PX 0.00014 -0.00022 -0.00066 -0.01324 0.20578 12 4PY -0.00337 0.00264 -0.00748 0.11491 0.04390 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5S -0.00051 -0.02026 0.10766 -0.02703 0.05329 15 5PX -0.00012 0.00001 0.00034 -0.00256 0.03209 16 5PY 0.00238 -0.00451 -0.00099 0.00445 0.01549 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6D 0 -0.00006 -0.00010 -0.00060 -0.00371 -0.00747 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 6D+2 -0.00002 -0.00012 -0.00077 -0.00622 0.00514 22 6D-2 0.00002 0.00004 0.00034 -0.00109 -0.00548 23 7D 0 0.00078 0.00043 -0.00587 -0.00706 -0.00284 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 7D+2 0.00106 0.00011 -0.00470 -0.00989 0.00166 27 7D-2 0.00020 -0.00009 -0.00166 -0.00264 -0.00647 28 2 N 1S 0.00016 0.55740 -0.03927 -0.09648 -0.00265 29 2S 0.00010 0.46599 -0.06137 -0.15201 -0.00433 30 2PX 0.00007 -0.00112 -0.00820 -0.04611 0.05092 31 2PY -0.00013 -0.00152 -0.03705 -0.02496 -0.02197 32 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3S 0.00007 0.01481 0.16353 0.42365 0.01366 34 3PX -0.00032 -0.00100 -0.01122 -0.06648 0.07515 35 3PY -0.00017 0.00051 -0.06171 -0.04440 -0.03310 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 4S 0.00363 -0.01031 0.10032 0.29408 0.01146 38 4PX -0.00076 -0.00093 -0.00224 -0.02436 0.03303 39 4PY -0.00130 0.00402 -0.02884 -0.02454 -0.00888 40 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5S -0.00358 0.01676 -0.04222 0.01824 -0.04323 42 5PX 0.00036 0.00024 -0.00095 -0.00523 -0.00537 43 5PY 0.00097 -0.00582 0.01821 0.00376 0.01282 44 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 6D 0 -0.00004 -0.00032 -0.00372 -0.00492 0.00005 46 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 6D+2 -0.00016 -0.00010 -0.00404 0.00106 -0.00359 49 6D-2 0.00002 -0.00007 -0.00004 -0.00064 -0.00363 50 7D 0 -0.00019 0.00017 -0.00780 -0.00911 -0.00039 51 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 7D+2 0.00059 0.00174 -0.01278 -0.00561 -0.00541 54 7D-2 -0.00015 -0.00052 0.00301 0.00310 -0.01238 55 3 H 1S -0.00014 -0.00020 0.02484 0.10012 -0.03698 56 2S -0.00143 -0.00237 0.02550 0.10755 -0.05211 57 3S 0.00085 0.00043 -0.00382 0.00131 -0.00640 58 4PX -0.00034 -0.00191 0.00668 0.02039 -0.00548 59 4PY 0.00003 0.00021 -0.00279 -0.00637 0.00145 60 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 4 H 1S 0.00001 0.00002 0.07844 -0.05375 0.15657 62 2S -0.00273 -0.00126 0.08272 -0.05934 0.20427 63 3S 0.00228 0.00219 -0.02995 0.00816 0.01442 64 4PX 0.00176 0.00020 -0.02019 0.01151 -0.02285 65 4PY -0.00027 0.00002 0.00390 0.00415 0.00961 66 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 5 H 1S 0.00005 0.00005 0.07434 -0.05579 -0.08521 68 2S -0.00296 -0.00187 0.08167 -0.05996 -0.10890 69 3S 0.00249 0.00253 -0.03301 0.00097 -0.02365 70 4PX -0.00075 -0.00018 0.00907 -0.00569 0.00608 71 4PY -0.00067 -0.00042 0.00867 0.00176 -0.00421 72 4PZ 0.00142 0.00022 -0.01695 0.01025 0.01637 73 6 H 1S 0.00005 0.00005 0.07434 -0.05579 -0.08521 74 2S -0.00296 -0.00187 0.08167 -0.05996 -0.10890 75 3S 0.00249 0.00253 -0.03301 0.00097 -0.02365 76 4PX -0.00075 -0.00018 0.00907 -0.00569 0.00608 77 4PY -0.00067 -0.00042 0.00867 0.00176 -0.00421 78 4PZ -0.00142 -0.00022 0.01695 -0.01025 -0.01637 6 7 8 9 10 O O O O V Eigenvalues -- -0.56128 -0.43977 -0.25275 -0.16692 -0.02672 1 1 N 1S 0.00000 -0.02378 0.01603 0.00000 0.04714 2 2S 0.00000 -0.03867 0.02616 0.00000 0.07731 3 2PX 0.00000 -0.06938 -0.03330 0.00000 0.00577 4 2PY 0.00000 0.17724 -0.06480 0.00000 0.06495 5 2PZ 0.23273 0.00000 0.00000 -0.02347 0.00000 6 3S 0.00000 0.12230 -0.08353 0.00000 -0.23584 7 3PX 0.00000 -0.09824 -0.04790 0.00000 0.00759 8 3PY 0.00000 0.26866 -0.10008 0.00000 0.11258 9 3PZ 0.33552 0.00000 0.00000 -0.03272 0.00000 10 4S 0.00000 0.13548 -0.13162 0.00000 -0.73246 11 4PX 0.00000 -0.06787 0.00908 0.00000 0.02821 12 4PY 0.00000 0.22966 -0.10098 0.00000 0.23677 13 4PZ 0.20348 0.00000 0.00000 0.04097 0.00000 14 5S 0.00000 0.00732 -0.24115 0.00000 2.50906 15 5PX 0.00000 -0.01500 0.02023 0.00000 -0.07310 16 5PY 0.00000 0.03137 -0.08293 0.00000 -0.68693 17 5PZ 0.02506 0.00000 0.00000 -0.00414 0.00000 18 6D 0 0.00000 0.00056 0.00254 0.00000 0.00074 19 6D+1 -0.00682 0.00000 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0.00002 70 4PX 0.00014 0.00081 -0.00000 0.00010 -0.00000 71 4PY -0.00001 -0.00004 -0.00001 -0.00000 0.00001 72 4PZ -0.00003 -0.00026 -0.00016 0.00001 0.00000 73 6 H 1S -0.00003 -0.00114 -0.00179 0.00001 0.00001 74 2S -0.00116 -0.00707 -0.00672 -0.00013 0.00005 75 3S -0.00324 -0.01217 -0.00775 -0.00044 0.00002 76 4PX 0.00014 0.00081 -0.00000 0.00010 -0.00000 77 4PY -0.00001 -0.00004 -0.00001 -0.00000 0.00001 78 4PZ -0.00003 -0.00026 -0.00016 0.00001 0.00000 66 67 68 69 70 66 4PZ 0.00052 67 5 H 1S 0.00008 0.08190 68 2S 0.00054 0.07947 0.16248 69 3S 0.00012 0.01260 0.05299 0.07354 70 4PX 0.00004 0.00000 0.00000 0.00000 0.00078 71 4PY 0.00000 0.00000 0.00000 0.00000 -0.00000 72 4PZ 0.00001 0.00000 0.00000 0.00000 0.00000 73 6 H 1S 0.00008 -0.00003 -0.00157 -0.00322 -0.00000 74 2S 0.00054 -0.00157 -0.01125 -0.01517 -0.00000 75 3S 0.00012 -0.00322 -0.01517 -0.01698 -0.00000 76 4PX 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 77 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4PZ 0.00001 0.00008 0.00033 -0.00020 -0.00000 71 72 73 74 75 71 4PY 0.00081 72 4PZ 0.00000 0.00176 73 6 H 1S 0.00000 0.00008 0.08190 74 2S 0.00000 0.00033 0.07947 0.16248 75 3S 0.00000 -0.00020 0.01260 0.05299 0.07354 76 4PX 0.00000 -0.00000 0.00000 0.00000 0.00000 77 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4PZ 0.00000 0.00016 0.00000 0.00000 0.00000 76 77 78 76 4PX 0.00078 77 4PY -0.00000 0.00081 78 4PZ 0.00000 0.00000 0.00176 Gross orbital populations: 1 1 1 N 1S 1.09465 2 2S 0.89644 3 2PX 0.26911 4 2PY 0.26222 5 2PZ 0.26294 6 3S 0.88402 7 3PX 0.59266 8 3PY 0.60377 9 3PZ 0.58481 10 4S 0.51888 11 4PX 0.36472 12 4PY 0.35136 13 4PZ 0.35433 14 5S 0.07545 15 5PX 0.03907 16 5PY -0.01162 17 5PZ 0.02270 18 6D 0 0.00109 19 6D+1 0.00088 20 6D-1 0.00308 21 6D+2 0.00156 22 6D-2 0.00153 23 7D 0 0.00295 24 7D+1 0.00029 25 7D-1 0.04407 26 7D+2 0.00838 27 7D-2 0.02621 28 2 N 1S 1.09510 29 2S 0.89617 30 2PX 0.25936 31 2PY 0.14336 32 2PZ 0.33733 33 3S 0.91944 34 3PX 0.55448 35 3PY 0.35994 36 3PZ 0.69724 37 4S 0.84532 38 4PX 0.38672 39 4PY 0.18167 40 4PZ 0.66283 41 5S 0.13481 42 5PX 0.05128 43 5PY -0.02155 44 5PZ 0.17612 45 6D 0 0.00099 46 6D+1 0.00015 47 6D-1 0.00041 48 6D+2 0.00332 49 6D-2 0.00049 50 7D 0 0.00545 51 7D+1 0.00125 52 7D-1 0.00534 53 7D+2 0.01882 54 7D-2 0.00554 55 3 H 1S 0.28086 56 2S 0.45710 57 3S 0.06422 58 4PX 0.02050 59 4PY 0.00671 60 4PZ 0.01818 61 4 H 1S 0.27502 62 2S 0.40824 63 3S -0.03362 64 4PX 0.02432 65 4PY 0.00720 66 4PZ 0.00783 67 5 H 1S 0.27339 68 2S 0.42927 69 3S 0.00108 70 4PX 0.01002 71 4PY 0.01086 72 4PZ 0.01862 73 6 H 1S 0.27339 74 2S 0.42927 75 3S 0.00108 76 4PX 0.01002 77 4PY 0.01086 78 4PZ 0.01862 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.524662 -0.309956 0.081056 0.442844 0.258477 0.258477 2 N -0.309956 7.990317 0.160792 -0.123590 0.001909 0.001909 3 H 0.081056 0.160792 0.632732 0.014476 -0.020745 -0.020745 4 H 0.442844 -0.123590 0.014476 0.435651 -0.040192 -0.040192 5 H 0.258477 0.001909 -0.020745 -0.040192 0.611377 -0.067577 6 H 0.258477 0.001909 -0.020745 -0.040192 -0.067577 0.611377 Mulliken charges: 1 1 N -0.255560 2 N -0.721382 3 H 0.152435 4 H 0.311004 5 H 0.256751 6 H 0.256751 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.568947 2 N -0.568947 Electronic spatial extent (au): = 86.4014 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0831 Y= -5.4402 Z= -0.0000 Tot= 5.5469 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.1243 YY= -14.6086 ZZ= -14.6893 XY= -2.2535 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6831 YY= -0.8012 ZZ= -0.8819 XY= -2.2535 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0741 YYY= -10.0979 ZZZ= -0.0000 XYY= -2.6782 XXY= -3.7185 XXZ= -0.0000 XZZ= -1.3506 YZZ= -6.3393 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -20.2590 YYYY= -73.6070 ZZZZ= -23.6307 XXXY= -2.1738 XXXZ= 0.0000 YYYX= -2.1249 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -14.6496 XXZZ= -7.8672 YYZZ= -17.2178 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 0.7839 N-N= 4.093994401966D+01 E-N=-3.433111276097D+02 KE= 1.114169122719D+02 Symmetry A' KE= 1.054871677256D+02 Symmetry A" KE= 5.929744546282D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.435420 22.053996 2 O -14.239963 22.059411 3 O -0.995063 1.918471 4 O -0.731070 1.892968 5 O -0.571443 1.398840 6 O -0.561282 1.404567 7 O -0.439768 1.709390 8 O -0.252749 1.710508 9 O -0.166924 1.560306 10 V -0.026721 0.620501 11 V 0.045896 0.516623 12 V 0.051486 0.651164 13 V 0.054991 0.666774 14 V 0.110072 0.536299 15 V 0.118928 0.543965 16 V 0.133680 0.635755 17 V 0.149039 0.542115 18 V 0.165079 0.472449 19 V 0.198896 1.396891 20 V 0.210713 1.289968 21 V 0.224263 0.909321 22 V 0.261023 0.599428 23 V 0.448610 1.128425 24 V 0.459923 1.290242 25 V 0.549092 1.357192 26 V 0.591095 1.592926 27 V 0.624714 1.937591 28 V 0.633214 1.902760 29 V 0.695284 2.115628 30 V 0.766773 2.221185 31 V 0.791732 1.752012 32 V 0.793288 1.839817 33 V 0.869610 1.576613 34 V 0.876147 1.857772 35 V 0.951657 2.573043 36 V 1.002937 1.608607 37 V 1.202476 2.727785 38 V 1.263486 2.156324 39 V 1.326347 2.089056 40 V 1.368066 2.149464 41 V 1.422492 2.143080 42 V 1.447493 2.177278 43 V 1.465160 2.291354 44 V 1.579101 2.883148 45 V 1.785671 2.599328 46 V 1.844510 2.953551 47 V 1.881252 2.555316 48 V 1.894754 2.546650 49 V 1.943429 2.708717 50 V 2.035396 2.722737 51 V 2.240049 3.040939 52 V 2.317222 3.717545 53 V 2.364799 4.262305 54 V 2.416013 4.514663 55 V 2.426588 4.400174 56 V 2.496973 4.120938 57 V 2.638194 4.064024 58 V 2.641474 4.073074 59 V 2.747392 4.311699 60 V 2.819157 4.566066 61 V 3.778117 8.887103 62 V 3.918316 8.895491 63 V 4.401363 8.999787 64 V 4.500945 8.551887 65 V 4.539627 8.629549 66 V 4.827463 7.562969 67 V 4.858031 8.211765 68 V 4.922460 7.296795 69 V 4.950099 7.806339 70 V 5.040075 7.609035 71 V 5.050339 7.421525 72 V 5.095404 8.019212 73 V 5.097383 7.985972 74 V 5.120929 8.062318 75 V 5.165674 8.122780 76 V 5.314955 8.169231 77 V 35.466420 88.984947 78 V 35.583112 89.034020 Total kinetic energy from orbitals= 1.114169122719D+02 ******************************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: H4N2 HN-NH3 Storage needed: 18684 in NPA, 24633 in NBO (********** available) GSVD: LWork= 2220 too small for GESVD, short by 5130 words or 5130 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99954 -14.26146 2 N 1 S Val( 2S) 1.36219 -0.68254 3 N 1 S Ryd( 3S) 0.00558 0.60925 4 N 1 S Ryd( 4S) 0.00022 0.99335 5 N 1 S Ryd( 5S) 0.00000 34.98434 6 N 1 px Val( 2p) 1.41721 -0.30438 7 N 1 px Ryd( 3p) 0.00093 0.55899 8 N 1 px Ryd( 4p) 0.00017 1.04465 9 N 1 px Ryd( 5p) 0.00001 3.49910 10 N 1 py Val( 2p) 1.32192 -0.30016 11 N 1 py Ryd( 3p) 0.00044 0.59109 12 N 1 py Ryd( 4p) 0.00058 0.95202 13 N 1 py Ryd( 5p) 0.00002 3.57648 14 N 1 pz Val( 2p) 1.40145 -0.29695 15 N 1 pz Ryd( 3p) 0.00030 0.59771 16 N 1 pz Ryd( 4p) 0.00041 1.01174 17 N 1 pz Ryd( 5p) 0.00000 3.48604 18 N 1 dxy Ryd( 3d) 0.00344 1.36111 19 N 1 dxy Ryd( 4d) 0.00001 4.66654 20 N 1 dxz Ryd( 3d) 0.00089 1.37051 21 N 1 dxz Ryd( 4d) 0.00009 4.61376 22 N 1 dyz Ryd( 3d) 0.00516 1.48114 23 N 1 dyz Ryd( 4d) 0.00001 4.72281 24 N 1 dx2y2 Ryd( 3d) 0.00203 1.70038 25 N 1 dx2y2 Ryd( 4d) 0.00002 4.83530 26 N 1 dz2 Ryd( 3d) 0.00161 1.56325 27 N 1 dz2 Ryd( 4d) 0.00005 4.77648 28 N 2 S Cor( 1S) 1.99971 -14.10275 29 N 2 S Val( 2S) 1.66048 -0.56014 30 N 2 S Ryd( 3S) 0.00587 0.75906 31 N 2 S Ryd( 4S) 0.00034 1.10539 32 N 2 S Ryd( 5S) 0.00000 35.15737 33 N 2 px Val( 2p) 1.45168 -0.10942 34 N 2 px Ryd( 3p) 0.00400 0.48016 35 N 2 px Ryd( 4p) 0.00026 0.55111 36 N 2 px Ryd( 5p) 0.00006 4.25039 37 N 2 py Val( 2p) 0.81594 -0.08370 38 N 2 py Ryd( 3p) 0.00792 0.50223 39 N 2 py Ryd( 4p) 0.00032 0.60444 40 N 2 py Ryd( 5p) 0.00004 4.23291 41 N 2 pz Val( 2p) 1.90549 -0.15472 42 N 2 pz Ryd( 3p) 0.00754 0.40446 43 N 2 pz Ryd( 4p) 0.00015 0.65235 44 N 2 pz Ryd( 5p) 0.00001 3.88522 45 N 2 dxy Ryd( 3d) 0.00199 1.38285 46 N 2 dxy Ryd( 4d) 0.00011 4.92823 47 N 2 dxz Ryd( 3d) 0.00239 1.16869 48 N 2 dxz Ryd( 4d) 0.00002 4.75055 49 N 2 dyz Ryd( 3d) 0.00133 1.43482 50 N 2 dyz Ryd( 4d) 0.00008 4.93094 51 N 2 dx2y2 Ryd( 3d) 0.00432 1.72800 52 N 2 dx2y2 Ryd( 4d) 0.00009 5.17001 53 N 2 dz2 Ryd( 3d) 0.00360 1.43884 54 N 2 dz2 Ryd( 4d) 0.00002 4.94640 55 H 3 S Val( 1S) 0.71453 0.10484 56 H 3 S Ryd( 2S) 0.00163 0.51831 57 H 3 S Ryd( 3S) 0.00027 2.36525 58 H 3 px Ryd( 2p) 0.00046 2.70738 59 H 3 py Ryd( 2p) 0.00025 2.09588 60 H 3 pz Ryd( 2p) 0.00077 1.89760 61 H 4 S Val( 1S) 0.59770 0.03125 62 H 4 S Ryd( 2S) 0.00145 0.56313 63 H 4 S Ryd( 3S) 0.00011 2.18857 64 H 4 px Ryd( 2p) 0.00027 2.69126 65 H 4 py Ryd( 2p) 0.00013 2.04177 66 H 4 pz Ryd( 2p) 0.00017 1.91226 67 H 5 S Val( 1S) 0.63753 0.00360 68 H 5 S Ryd( 2S) 0.00382 0.54082 69 H 5 S Ryd( 3S) 0.00011 2.22646 70 H 5 px Ryd( 2p) 0.00016 2.04431 71 H 5 py Ryd( 2p) 0.00026 2.15618 72 H 5 pz Ryd( 2p) 0.00022 2.44573 73 H 6 S Val( 1S) 0.63753 0.00360 74 H 6 S Ryd( 2S) 0.00382 0.54082 75 H 6 S Ryd( 3S) 0.00011 2.22646 76 H 6 px Ryd( 2p) 0.00016 2.04431 77 H 6 py Ryd( 2p) 0.00026 2.15618 78 H 6 pz Ryd( 2p) 0.00022 2.44573 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 -0.52428 1.99954 5.50277 0.02196 7.52428 N 2 -0.87376 1.99971 5.83360 0.04045 7.87376 H 3 0.28209 0.00000 0.71453 0.00338 0.71791 H 4 0.40017 0.00000 0.59770 0.00214 0.59983 H 5 0.35789 0.00000 0.63753 0.00457 0.64211 H 6 0.35789 0.00000 0.63753 0.00457 0.64211 ======================================================================= * Total * 0.00000 3.99925 13.92367 0.07709 18.00000 Natural Population -------------------------------------------------------- Core 3.99925 ( 99.9812% of 4) Valence 13.92367 ( 99.4548% of 14) Natural Minimal Basis 17.92291 ( 99.5717% of 18) Natural Rydberg Basis 0.07709 ( 0.4283% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.36)2p( 4.14)3S( 0.01)3d( 0.01) N 2 [core]2S( 1.66)2p( 4.17)3S( 0.01)3p( 0.02)3d( 0.01) H 3 1S( 0.71) H 4 1S( 0.60) H 5 1S( 0.64) H 6 1S( 0.64) 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 17.85561 0.14439 2 5 0 2 0 0 0.07 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99925 ( 99.981% of 4) Valence Lewis 13.85636 ( 98.974% of 14) ================== ============================ Total Lewis 17.85561 ( 99.198% of 18) ----------------------------------------------------- Valence non-Lewis 0.11612 ( 0.645% of 18) Rydberg non-Lewis 0.02827 ( 0.157% of 18) ================== ============================ Total non-Lewis 0.14439 ( 0.802% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99764) BD ( 1) N 1 - N 2 ( 64.55%) 0.8034* N 1 s( 31.96%)p 2.13( 67.98%)d 0.00( 0.06%) 0.0001 0.5629 -0.0525 -0.0024 -0.0000 -0.0781 -0.0060 -0.0026 -0.0008 0.8207 -0.0085 -0.0002 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0005 -0.0007 -0.0000 0.0000 -0.0000 0.0000 -0.0189 0.0003 -0.0158 0.0011 ( 35.45%) 0.5954* N 2 s( 14.36%)p 5.93( 85.12%)d 0.04( 0.52%) 0.0000 0.3712 -0.0759 0.0070 0.0003 -0.0387 -0.0215 0.0136 0.0043 -0.9169 0.0903 0.0121 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0182 0.0013 0.0000 0.0000 0.0000 0.0000 -0.0472 -0.0080 -0.0507 0.0023 2. (1.99458) BD ( 1) N 1 - H 4 ( 70.58%) 0.8401* N 1 s( 22.18%)p 3.50( 77.62%)d 0.01( 0.20%) -0.0000 0.4706 0.0198 -0.0002 0.0001 0.8476 0.0015 0.0023 0.0001 -0.2404 -0.0037 0.0007 0.0004 -0.0000 0.0000 -0.0000 0.0000 -0.0288 0.0016 0.0000 0.0000 0.0000 -0.0000 0.0295 0.0010 -0.0162 -0.0023 ( 29.42%) 0.5424* H 4 s( 99.97%)p 0.00( 0.03%) 0.9998 -0.0044 0.0001 -0.0170 0.0013 0.0000 3. (1.99730) BD ( 1) N 1 - H 5 ( 69.71%) 0.8350* N 1 s( 23.11%)p 3.32( 76.70%)d 0.01( 0.19%) -0.0001 0.4804 0.0188 0.0009 -0.0000 -0.3693 -0.0004 -0.0001 -0.0005 -0.3632 -0.0043 -0.0005 0.0017 0.7062 -0.0017 0.0008 0.0006 0.0168 -0.0008 -0.0157 -0.0026 -0.0331 0.0003 -0.0010 -0.0005 0.0163 0.0009 ( 30.29%) 0.5503* H 5 s( 99.97%)p 0.00( 0.03%) 0.9997 -0.0174 0.0001 0.0065 0.0069 -0.0156 4. (1.99730) BD ( 1) N 1 - H 6 ( 69.71%) 0.8350* N 1 s( 23.11%)p 3.32( 76.70%)d 0.01( 0.19%) -0.0001 0.4804 0.0188 0.0009 -0.0000 -0.3693 -0.0004 -0.0001 -0.0005 -0.3632 -0.0043 -0.0005 0.0017 -0.7062 0.0017 -0.0008 -0.0006 0.0168 -0.0008 0.0157 0.0026 0.0331 -0.0003 -0.0010 -0.0005 0.0163 0.0009 ( 30.29%) 0.5503* H 6 s( 99.97%)p 0.00( 0.03%) 0.9997 -0.0174 0.0001 0.0065 0.0069 0.0156 5. (1.98512) BD ( 1) N 2 - H 3 ( 64.11%) 0.8007* N 2 s( 21.84%)p 3.56( 77.80%)d 0.02( 0.36%) 0.0000 -0.4671 0.0160 0.0024 0.0006 0.8519 -0.0405 -0.0013 -0.0024 -0.2209 0.0416 -0.0078 -0.0018 0.0000 0.0000 0.0000 0.0000 -0.0099 0.0045 0.0000 0.0000 0.0000 0.0000 -0.0478 -0.0056 0.0335 -0.0004 ( 35.89%) 0.5991* H 3 s( 99.93%)p 0.00( 0.07%) -0.9996 0.0013 -0.0011 -0.0247 0.0097 0.0000 6. (1.99954) CR ( 1) N 1 s(100.00%)p 0.00( 0.00%) 1.0000 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 0.0000 -0.0000 0.0000 -0.0000 7. (1.99971) CR ( 1) N 2 s(100.00%) 1.0000 -0.0001 -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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 8. (1.97016) LP ( 1) N 2 s( 64.22%)p 0.56( 35.69%)d 0.00( 0.09%) 0.0001 0.8011 0.0201 -0.0003 0.0002 0.5165 0.0134 0.0002 0.0037 0.2999 -0.0007 -0.0072 0.0018 0.0000 0.0000 0.0000 0.0000 -0.0284 0.0022 0.0000 0.0000 0.0000 0.0000 -0.0040 0.0003 0.0048 0.0015 9. (1.91427) LP ( 2) N 2 s( 0.00%)p 1.00( 99.81%)d 0.00( 0.19%) 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 0.9977 0.0511 0.0062 -0.0012 0.0000 0.0000 -0.0354 0.0032 -0.0260 -0.0003 0.0000 0.0000 0.0000 0.0000 10. (0.00397) RY*( 1) N 1 s( 12.00%)p 3.04( 36.54%)d 4.29( 51.46%) -0.0000 -0.0021 0.3369 -0.0808 -0.0038 0.0249 0.3888 -0.1182 0.0268 0.0145 -0.2378 -0.3756 0.0321 -0.0000 0.0000 0.0000 -0.0000 0.6239 -0.0328 0.0000 0.0000 0.0000 0.0000 -0.2963 -0.0323 -0.1694 0.0817 11. (0.00379) RY*( 2) N 1 s( 0.00%)p 1.00( 19.24%)d 4.20( 80.76%) -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 0.0382 0.2817 -0.3327 -0.0299 -0.0000 0.0000 -0.1777 0.1503 0.8668 0.0460 -0.0000 0.0000 -0.0000 0.0000 12. (0.00087) RY*( 3) N 1 s( 25.54%)p 1.76( 44.99%)d 1.15( 29.47%) 0.0000 -0.0027 -0.2041 0.4623 -0.0026 0.0264 -0.5528 -0.3319 -0.0401 -0.0142 0.0647 0.1360 0.0945 0.0000 -0.0000 0.0000 0.0000 0.5000 0.0452 -0.0000 -0.0000 -0.0000 0.0000 -0.1200 0.1048 0.0411 0.1250 13. (0.00009) RY*( 4) N 1 s( 22.36%)p 3.21( 71.82%)d 0.26( 5.82%) 14. (0.00000) RY*( 5) N 1 s( 1.47%)p58.89( 86.35%)d 8.31( 12.18%) 15. (0.00000) RY*( 6) N 1 s( 0.08%)p99.99( 99.91%)d 0.10( 0.01%) 16. (0.00000) RY*( 7) N 1 s( 71.39%)p 0.27( 19.60%)d 0.13( 9.01%) 17. (0.00000) RY*( 8) N 1 s( 12.82%)p 6.50( 83.37%)d 0.30( 3.81%) 18. (0.00000) RY*( 9) N 1 s( 0.74%)p99.99( 98.72%)d 0.72( 0.54%) 19. (0.00000) RY*(10) N 1 s( 0.00%)p 1.00(100.00%) 20. (0.00000) RY*(11) N 1 s( 0.00%)p 1.00( 58.84%)d 0.70( 41.16%) 21. (0.00000) RY*(12) N 1 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 22. (0.00000) RY*(13) N 1 s( 99.98%)p 0.00( 0.01%)d 0.00( 0.00%) 23. (0.00000) RY*(14) N 1 s( 0.10%)p 2.12( 0.21%)d99.99( 99.70%) 24. (0.00000) RY*(15) N 1 s( 0.00%)p 1.00( 14.29%)d 6.00( 85.71%) 25. (0.00000) RY*(16) N 1 s( 0.00%)p 1.00( 7.93%)d11.61( 92.07%) 26. (0.00000) RY*(17) N 1 s( 52.10%)p 0.84( 43.60%)d 0.08( 4.30%) 27. (0.00000) RY*(18) N 1 s( 0.00%)p 1.00( 0.04%)d99.99( 99.96%) 28. (0.00000) RY*(19) N 1 s( 0.18%)p47.38( 8.60%)d99.99( 91.22%) 29. (0.00000) RY*(20) N 1 s( 0.52%)p 1.61( 0.84%)d99.99( 98.64%) 30. (0.00000) RY*(21) N 1 s( 0.13%)p45.84( 5.74%)d99.99( 94.13%) 31. (0.00000) RY*(22) N 1 s( 0.21%)p 2.10( 0.44%)d99.99( 99.34%) 32. (0.00274) RY*( 1) N 2 s( 0.00%)p 1.00( 95.98%)d 0.04( 4.02%) 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 -0.0506 0.9630 -0.1695 0.0335 0.0000 0.0000 0.0119 -0.0095 -0.1098 0.1670 0.0000 0.0000 0.0000 0.0000 33. (0.00178) RY*( 2) N 2 s( 29.35%)p 2.14( 62.76%)d 0.27( 7.89%) -0.0000 0.0034 0.4792 0.2527 -0.0029 0.0031 0.7105 -0.2365 0.0258 -0.0912 -0.2212 0.0299 0.0895 0.0000 0.0000 0.0000 0.0000 -0.0875 0.1565 0.0000 0.0000 0.0000 0.0000 0.0036 -0.0324 0.2110 -0.0344 34. (0.00096) RY*( 3) N 2 s( 27.20%)p 2.16( 58.73%)d 0.52( 14.07%) -0.0000 0.0294 0.3247 0.4070 -0.0049 -0.0011 -0.5247 0.1191 -0.0663 -0.0717 -0.5207 -0.0048 0.1306 0.0000 0.0000 0.0000 0.0000 0.0169 -0.1930 0.0000 0.0000 0.0000 0.0000 0.2502 -0.0508 0.1763 -0.0830 35. (0.00007) RY*( 4) N 2 s( 37.03%)p 1.60( 59.12%)d 0.10( 3.85%) 36. (0.00003) RY*( 5) N 2 s( 6.10%)p 6.36( 38.75%)d 9.05( 55.15%) 37. (0.00000) RY*( 6) N 2 s( 0.16%)p99.99( 93.48%)d39.02( 6.36%) 38. (0.00000) RY*( 7) N 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 39. (0.00000) RY*( 8) N 2 s( 16.16%)p 4.44( 71.79%)d 0.75( 12.06%) 40. (0.00000) RY*( 9) N 2 s( 5.94%)p14.00( 83.07%)d 1.85( 10.99%) 41. (0.00000) RY*(10) N 2 s( 72.54%)p 0.38( 27.23%)d 0.00( 0.23%) 42. (0.00000) RY*(11) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 43. (0.00000) RY*(12) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 44. (0.00000) RY*(13) N 2 s( 0.85%)p 6.52( 5.52%)d99.99( 93.64%) 45. (0.00000) RY*(14) N 2 s( 0.35%)p17.67( 6.18%)d99.99( 93.47%) 46. (0.00000) RY*(15) N 2 s( 0.00%)p 1.00( 0.14%)d99.99( 99.86%) 47. (0.00000) RY*(16) N 2 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 48. (0.00000) RY*(17) N 2 s( 0.00%)p 1.00( 1.31%)d75.48( 98.69%) 49. (0.00000) RY*(18) N 2 s( 0.00%)p 1.00( 2.75%)d35.32( 97.25%) 50. (0.00000) RY*(19) N 2 s( 1.28%)p 6.08( 7.80%)d70.85( 90.91%) 51. (0.00000) RY*(20) N 2 s( 0.78%)p 0.37( 0.28%)d99.99( 98.94%) 52. (0.00000) RY*(21) N 2 s( 1.39%)p61.68( 86.03%)d 9.01( 12.57%) 53. (0.00000) RY*(22) N 2 s( 0.45%)p 1.41( 0.63%)d99.99( 98.92%) 54. (0.00171) RY*( 1) H 3 s( 95.02%)p 0.05( 4.98%) 0.0016 0.9745 0.0223 -0.0957 -0.2016 0.0000 55. (0.00077) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 56. (0.00037) RY*( 3) H 3 s( 72.32%)p 0.38( 27.68%) -0.0056 -0.1301 0.8404 -0.0227 -0.5256 0.0000 57. (0.00003) RY*( 4) H 3 s( 27.41%)p 2.65( 72.59%) 58. (0.00000) RY*( 5) H 3 s( 5.32%)p17.81( 94.68%) 59. (0.00153) RY*( 1) H 4 s( 95.20%)p 0.05( 4.80%) 0.0052 0.9757 -0.0002 0.0370 -0.2159 0.0000 60. (0.00017) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 61. (0.00012) RY*( 3) H 4 s( 74.57%)p 0.34( 25.43%) 0.0083 -0.0339 0.8628 0.4996 -0.0681 0.0000 62. (0.00008) RY*( 4) H 4 s( 21.20%)p 3.72( 78.80%) 63. (0.00005) RY*( 5) H 4 s( 9.05%)p10.05( 90.95%) 64. (0.00411) RY*( 1) H 5 s( 97.64%)p 0.02( 2.36%) 0.0181 0.9879 0.0004 -0.0003 -0.1534 -0.0104 65. (0.00015) RY*( 2) H 5 s( 0.04%)p99.99( 99.96%) 0.0008 0.0046 0.0181 0.9062 -0.0002 0.4225 66. (0.00016) RY*( 3) H 5 s( 16.79%)p 4.95( 83.21%) 0.0052 -0.1406 0.3849 -0.0398 -0.9086 0.0700 67. (0.00011) RY*( 4) H 5 s( 76.84%)p 0.30( 23.16%) 0.0032 0.0621 0.8744 -0.1357 0.3862 0.2530 68. (0.00004) RY*( 5) H 5 s( 8.73%)p10.46( 91.27%) 69. (0.00411) RY*( 1) H 6 s( 97.64%)p 0.02( 2.36%) 0.0181 0.9879 0.0004 -0.0003 -0.1534 0.0104 70. (0.00015) RY*( 2) H 6 s( 0.04%)p99.99( 99.96%) 0.0008 0.0046 0.0181 0.9062 -0.0002 -0.4225 71. (0.00016) RY*( 3) H 6 s( 16.79%)p 4.95( 83.21%) 0.0052 -0.1406 0.3849 -0.0398 -0.9086 -0.0700 72. (0.00011) RY*( 4) H 6 s( 76.84%)p 0.30( 23.16%) 0.0032 0.0621 0.8744 -0.1357 0.3862 -0.2530 73. (0.00004) RY*( 5) H 6 s( 8.73%)p10.46( 91.27%) 74. (0.00261) BD*( 1) N 1 - N 2 ( 35.45%) 0.5954* N 1 s( 31.96%)p 2.13( 67.98%)d 0.00( 0.06%) -0.0001 -0.5629 0.0525 0.0024 0.0000 0.0781 0.0060 0.0026 0.0008 -0.8207 0.0085 0.0002 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0005 0.0007 0.0000 -0.0000 0.0000 -0.0000 0.0189 -0.0003 0.0158 -0.0011 ( 64.55%) -0.8034* N 2 s( 14.36%)p 5.93( 85.12%)d 0.04( 0.52%) -0.0000 -0.3712 0.0759 -0.0070 -0.0003 0.0387 0.0215 -0.0136 -0.0043 0.9169 -0.0903 -0.0121 0.0002 -0.0000 -0.0000 -0.0000 -0.0000 -0.0182 -0.0013 -0.0000 -0.0000 -0.0000 -0.0000 0.0472 0.0080 0.0507 -0.0023 75. (0.01575) BD*( 1) N 1 - H 4 ( 29.42%) 0.5424* N 1 s( 22.18%)p 3.50( 77.62%)d 0.01( 0.20%) 0.0000 -0.4706 -0.0198 0.0002 -0.0001 -0.8476 -0.0015 -0.0023 -0.0001 0.2404 0.0037 -0.0007 -0.0004 0.0000 -0.0000 0.0000 -0.0000 0.0288 -0.0016 -0.0000 -0.0000 -0.0000 0.0000 -0.0295 -0.0010 0.0162 0.0023 ( 70.58%) -0.8401* H 4 s( 99.97%)p 0.00( 0.03%) -0.9998 0.0044 -0.0001 0.0170 -0.0013 -0.0000 76. (0.04683) BD*( 1) N 1 - H 5 ( 30.29%) 0.5503* N 1 s( 23.11%)p 3.32( 76.70%)d 0.01( 0.19%) 0.0001 -0.4804 -0.0188 -0.0009 0.0000 0.3693 0.0004 0.0001 0.0005 0.3632 0.0043 0.0005 -0.0017 -0.7062 0.0017 -0.0008 -0.0006 -0.0168 0.0008 0.0157 0.0026 0.0331 -0.0003 0.0010 0.0005 -0.0163 -0.0009 ( 69.71%) -0.8350* H 5 s( 99.97%)p 0.00( 0.03%) -0.9997 0.0174 -0.0001 -0.0065 -0.0069 0.0156 77. (0.04683) BD*( 1) N 1 - H 6 ( 30.29%) 0.5503* N 1 s( 23.11%)p 3.32( 76.70%)d 0.01( 0.19%) 0.0001 -0.4804 -0.0188 -0.0009 0.0000 0.3693 0.0004 0.0001 0.0005 0.3632 0.0043 0.0005 -0.0017 0.7062 -0.0017 0.0008 0.0006 -0.0168 0.0008 -0.0157 -0.0026 -0.0331 0.0003 0.0010 0.0005 -0.0163 -0.0009 ( 69.71%) -0.8350* H 6 s( 99.97%)p 0.00( 0.03%) -0.9997 0.0174 -0.0001 -0.0065 -0.0069 -0.0156 78. (0.00409) BD*( 1) N 2 - H 3 ( 35.89%) 0.5991* N 2 s( 21.84%)p 3.56( 77.80%)d 0.02( 0.36%) -0.0000 0.4671 -0.0160 -0.0024 -0.0006 -0.8519 0.0405 0.0013 0.0024 0.2209 -0.0416 0.0078 0.0018 -0.0000 -0.0000 -0.0000 -0.0000 0.0099 -0.0045 -0.0000 -0.0000 -0.0000 -0.0000 0.0478 0.0056 -0.0335 0.0004 ( 64.11%) -0.8007* H 3 s( 99.93%)p 0.00( 0.07%) 0.9996 -0.0013 0.0011 0.0247 -0.0097 -0.0000 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 - N 2 90.0 90.0 90.0 96.1 6.1 90.0 267.0 3.0 2. BD ( 1) N 1 - H 4 90.0 345.3 90.0 344.1 1.2 -- -- -- 3. BD ( 1) N 1 - H 5 36.8 227.5 36.4 224.7 1.7 -- -- -- 4. BD ( 1) N 1 - H 6 143.2 227.5 143.6 224.7 1.7 -- -- -- 8. LP ( 1) N 2 -- -- 90.0 28.8 -- -- -- -- 9. LP ( 2) N 2 -- -- 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 2. BD ( 1) N 1 - H 4 / 34. RY*( 3) N 2 1.04 1.56 0.036 2. BD ( 1) N 1 - H 4 / 78. BD*( 1) N 2 - H 3 1.55 1.17 0.038 3. BD ( 1) N 1 - H 5 / 32. RY*( 1) N 2 0.91 1.35 0.031 3. BD ( 1) N 1 - H 5 / 33. RY*( 2) N 2 0.80 1.33 0.029 4. BD ( 1) N 1 - H 6 / 32. RY*( 1) N 2 0.91 1.35 0.031 4. BD ( 1) N 1 - H 6 / 33. RY*( 2) N 2 0.80 1.33 0.029 5. BD ( 1) N 2 - H 3 / 12. RY*( 3) N 1 0.80 1.47 0.031 5. BD ( 1) N 2 - H 3 / 74. BD*( 1) N 1 - N 2 1.17 0.80 0.027 5. BD ( 1) N 2 - H 3 / 75. BD*( 1) N 1 - H 4 1.93 0.88 0.037 6. CR ( 1) N 1 / 35. RY*( 4) N 2 0.63 15.17 0.087 6. CR ( 1) N 1 / 67. RY*( 4) H 5 0.50 16.36 0.081 6. CR ( 1) N 1 / 72. RY*( 4) H 6 0.50 16.36 0.081 7. CR ( 1) N 2 / 13. RY*( 4) N 1 0.82 14.89 0.099 7. CR ( 1) N 2 / 56. RY*( 3) H 3 0.64 16.28 0.091 8. LP ( 1) N 2 / 10. RY*( 1) N 1 1.58 1.40 0.042 8. LP ( 1) N 2 / 54. RY*( 1) H 3 0.83 1.07 0.027 8. LP ( 1) N 2 / 75. BD*( 1) N 1 - H 4 1.22 0.79 0.028 8. LP ( 1) N 2 / 76. BD*( 1) N 1 - H 5 1.70 0.76 0.032 8. LP ( 1) N 2 / 77. BD*( 1) N 1 - H 6 1.70 0.76 0.032 9. LP ( 2) N 2 / 11. RY*( 2) N 1 1.88 1.64 0.051 9. LP ( 2) N 2 / 55. RY*( 2) H 3 1.03 2.06 0.042 9. LP ( 2) N 2 / 76. BD*( 1) N 1 - H 5 7.50 0.47 0.054 9. LP ( 2) N 2 / 77. BD*( 1) N 1 - H 6 7.50 0.47 0.054 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H4N2) 1. BD ( 1) N 1 - N 2 1.99764 -0.74763 2. BD ( 1) N 1 - H 4 1.99458 -0.69509 78(v),34(v) 3. BD ( 1) N 1 - H 5 1.99730 -0.69880 32(v),33(v) 4. BD ( 1) N 1 - H 6 1.99730 -0.69880 32(v),33(v) 5. BD ( 1) N 2 - H 3 1.98512 -0.54166 75(v),74(g),12(v) 6. CR ( 1) N 1 1.99954 -14.26152 35(v),67(v),72(v) 7. CR ( 1) N 2 1.99971 -14.10253 13(v),56(v) 8. LP ( 1) N 2 1.97016 -0.44455 76(v),77(v),10(v),75(v) 54(v) 9. LP ( 2) N 2 1.91427 -0.15880 76(v),77(v),11(v),55(v) 10. RY*( 1) N 1 0.00397 0.95597 11. RY*( 2) N 1 0.00379 1.48403 12. RY*( 3) N 1 0.00087 0.92408 13. RY*( 4) N 1 0.00009 0.79200 14. RY*( 5) N 1 0.00000 1.13591 15. RY*( 6) N 1 0.00000 3.48889 16. RY*( 7) N 1 0.00000 0.91960 17. RY*( 8) N 1 0.00000 0.84759 18. RY*( 9) N 1 0.00000 3.72171 19. RY*( 10) N 1 0.00000 0.30197 20. RY*( 11) N 1 0.00000 1.57231 21. RY*( 12) N 1 0.00000 3.44992 22. RY*( 13) N 1 0.00000 35.01654 23. RY*( 14) N 1 0.00000 4.64808 24. RY*( 15) N 1 0.00000 1.29326 25. RY*( 16) N 1 0.00000 4.52593 26. RY*( 17) N 1 0.00000 0.60354 27. RY*( 18) N 1 0.00000 4.65316 28. RY*( 19) N 1 0.00000 1.60103 29. RY*( 20) N 1 0.00000 4.78468 30. RY*( 21) N 1 0.00000 1.54763 31. RY*( 22) N 1 0.00000 4.71697 32. RY*( 1) N 2 0.00274 0.65258 33. RY*( 2) N 2 0.00178 0.62755 34. RY*( 3) N 2 0.00096 0.86604 35. RY*( 4) N 2 0.00007 0.90622 36. RY*( 5) N 2 0.00003 1.54371 37. RY*( 6) N 2 0.00000 3.98952 38. RY*( 7) N 2 0.00000 35.15893 39. RY*( 8) N 2 0.00000 0.81811 40. RY*( 9) N 2 0.00000 3.81579 41. RY*( 10) N 2 0.00000 1.01436 42. RY*( 11) N 2 0.00000 0.53853 43. RY*( 12) N 2 0.00000 3.89362 44. RY*( 13) N 2 0.00000 1.35726 45. RY*( 14) N 2 0.00000 4.68223 46. RY*( 15) N 2 0.00000 1.17026 47. RY*( 16) N 2 0.00000 4.74948 48. RY*( 17) N 2 0.00000 1.40827 49. RY*( 18) N 2 0.00000 4.81838 50. RY*( 19) N 2 0.00000 1.69749 51. RY*( 20) N 2 0.00000 5.11408 52. RY*( 21) N 2 0.00000 0.64368 53. RY*( 22) N 2 0.00000 4.97426 54. RY*( 1) H 3 0.00171 0.62360 55. RY*( 2) H 3 0.00077 1.89760 56. RY*( 3) H 3 0.00037 2.17858 57. RY*( 4) H 3 0.00003 2.16618 58. RY*( 5) H 3 0.00000 2.71396 59. RY*( 1) H 4 0.00153 0.67531 60. RY*( 2) H 4 0.00017 1.91226 61. RY*( 3) H 4 0.00012 2.36717 62. RY*( 4) H 4 0.00008 2.32804 63. RY*( 5) H 4 0.00005 2.10994 64. RY*( 1) H 5 0.00411 0.59034 65. RY*( 2) H 5 0.00015 1.90534 66. RY*( 3) H 5 0.00016 2.24283 67. RY*( 4) H 5 0.00011 2.10079 68. RY*( 5) H 5 0.00004 2.56391 69. RY*( 1) H 6 0.00411 0.59034 70. RY*( 2) H 6 0.00015 1.90534 71. RY*( 3) H 6 0.00016 2.24283 72. RY*( 4) H 6 0.00011 2.10079 73. RY*( 5) H 6 0.00004 2.56391 74. BD*( 1) N 1 - N 2 0.00261 0.25449 75. BD*( 1) N 1 - H 4 0.01575 0.34058 76. BD*( 1) N 1 - H 5 0.04683 0.31541 77. BD*( 1) N 1 - H 6 0.04683 0.31541 78. BD*( 1) N 2 - H 3 0.00409 0.47522 ------------------------------- Total Lewis 17.85561 ( 99.1978%) Valence non-Lewis 0.11612 ( 0.6451%) Rydberg non-Lewis 0.02827 ( 0.1571%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-13\SP\RB3LYP\6-311+G(2d,p)\H4N2\ESSELMAN\13-Aug-202 6\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\H4N2 HN-NH3 \\0,1\N\N,1,1.466366\H,2,1.02467746,1,102.5122686\H,1,1.018553003,2,10 4.705646,3,180.,0\H,1,1.032073394,2,116.2000344,3,-63.24878452,0\H,1,1 .032073394,2,116.2000344,3,63.24878452,0\\Version=ES64L-G16RevC.01\Sta te=1-A'\HF=-111.8420619\RMSD=5.483e-09\Dipole=0.4261334,0.,-2.1403285\ Quadrupole=1.2513269,-0.6556695,-0.5956574,0.,1.675421,0.\PG=CS [SG(H2 N2),X(H2)]\\@ The archive entry for this job was punched. FIREWORKS ENDED AND SPECTATORS GONE AWAY.... AH, HOW VAST AND DARK SHIKI Job cpu time: 0 days 0 hours 1 minutes 13.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Thu Aug 13 07:42:49 2026.