Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/395646/Gau-81776.inp" -scrdir="/scratch/webmo-1704971/395646/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 81777. 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; ------------------------------------------------- H4N2 hydrazine conformer lone pairs at 180 TS C2h ------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N N 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 1 B4 2 A3 3 D2 0 H 1 B5 2 A4 3 D3 0 Variables: B1 1.48248 B2 1.01866 B3 1.01866 B4 1.01866 B5 1.01866 A1 104.2787 A2 104.2787 A3 104.2787 A4 104.2787 D1 107.9066 D2 72.0934 D3 180. 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 1.482482 3 1 0 0.987191 0.000000 1.733723 4 1 0 -0.303528 0.939370 1.733723 5 1 0 0.303528 -0.939370 -0.251241 6 1 0 -0.987191 0.000000 -0.251241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.482482 0.000000 3 H 1.995079 1.018660 0.000000 4 H 1.995079 1.018660 1.596362 0.000000 5 H 1.018660 1.995079 2.299977 2.799690 0.000000 6 H 1.018660 1.995079 2.799690 2.299977 1.596362 6 6 H 0.000000 Stoichiometry H4N2 Framework group C2H[SGH(N2),X(H4)] Deg. of freedom 4 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.000000 0.741241 0.000000 2 7 0 0.000000 -0.741241 0.000000 3 1 0 -0.580907 -0.992482 0.798181 4 1 0 -0.580907 -0.992482 -0.798181 5 1 0 0.580907 0.992482 0.798181 6 1 0 0.580907 0.992482 -0.798181 --------------------------------------------------------------------- Rotational constants (GHZ): 139.0928053 24.3921319 22.7421122 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 27 symmetry adapted cartesian basis functions of AG symmetry. There are 14 symmetry adapted cartesian basis functions of BG symmetry. There are 14 symmetry adapted cartesian basis functions of AU symmetry. There are 27 symmetry adapted cartesian basis functions of BU symmetry. There are 25 symmetry adapted basis functions of AG symmetry. There are 14 symmetry adapted basis functions of BG symmetry. There are 14 symmetry adapted basis functions of AU symmetry. There are 25 symmetry adapted basis functions of BU symmetry. 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9641848034 Hartrees. NAtoms= 6 NActive= 6 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= 78 RedAO= T EigKep= 3.20D-04 NBF= 25 14 14 25 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 25 14 14 25 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 (AG) (BU) (AG) (BU) (AU) (AG) (BG) (BU) (AG) Virtual (AG) (BU) (AU) (BU) (BG) (BU) (AG) (BG) (AG) (AU) (BU) (AG) (BU) (BG) (AU) (AG) (BU) (BG) (BU) (AU) (AG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (BG) (BU) (BG) (AG) (AU) (AG) (AU) (BG) (BU) (BU) (AU) (AG) (BG) (AG) (BU) (BG) (BU) (AG) (AU) (BG) (BU) (AU) (AG) (AG) (BU) (AG) (BG) (AU) (AG) (BU) (AU) (BU) (AG) (BU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=19250819. 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) = -111.908099178 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0039 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (AG) (BU) (AG) (BU) (AU) (AG) (BG) (BU) (AG) Virtual (AG) (BU) (AU) (BU) (AG) (BG) (BG) (AG) (BU) (AU) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (BG) (BU) (AU) (AG) (BU) (AG) (AU) (BU) (AG) (AG) (BU) (BG) (BU) (BG) (AG) (AU) (AG) (AU) (BG) (BU) (BU) (AU) (AG) (BG) (AG) (BU) (BG) (BU) (AU) (AG) (BG) (BU) (AU) (AG) (AG) (BU) (AG) (BG) (AU) (AG) (BU) (AU) (BU) (AG) (BU) (BG) (AG) (BU) (BG) (AU) (BU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -14.32555 -14.32544 -0.94785 -0.76285 -0.52470 Alpha occ. eigenvalues -- -0.45065 -0.41642 -0.36348 -0.21714 Alpha virt. eigenvalues -- 0.02018 0.03159 0.06805 0.08523 0.11539 Alpha virt. eigenvalues -- 0.12681 0.12872 0.14517 0.18525 0.19180 Alpha virt. eigenvalues -- 0.21028 0.22065 0.26104 0.48481 0.49381 Alpha virt. eigenvalues -- 0.58542 0.60416 0.69310 0.70471 0.71407 Alpha virt. eigenvalues -- 0.71871 0.77246 0.80509 0.85686 0.86866 Alpha virt. eigenvalues -- 0.88916 1.05772 1.07527 1.28972 1.31515 Alpha virt. eigenvalues -- 1.36217 1.46029 1.49682 1.58789 1.64091 Alpha virt. eigenvalues -- 1.65102 1.80733 1.88073 1.89461 2.03712 Alpha virt. eigenvalues -- 2.05904 2.21503 2.29208 2.39657 2.47274 Alpha virt. eigenvalues -- 2.54368 2.54700 2.59437 2.72534 2.75869 Alpha virt. eigenvalues -- 2.84006 3.69184 4.00858 4.28908 4.53528 Alpha virt. eigenvalues -- 4.67437 4.76781 4.86685 4.90180 4.93812 Alpha virt. eigenvalues -- 4.98541 5.04365 5.10884 5.20795 5.21768 Alpha virt. eigenvalues -- 5.23157 5.23432 35.50626 35.59568 Molecular Orbital Coefficients: 1 2 3 4 5 (AG)--O (BU)--O (AG)--O (BU)--O (AU)--O Eigenvalues -- -14.32555 -14.32544 -0.94785 -0.76285 -0.52470 1 1 N 1S 0.39414 0.39414 -0.08137 -0.07502 0.00000 2 2S 0.32936 0.32940 -0.12782 -0.11843 0.00000 3 2PX 0.00080 0.00091 0.02507 0.05452 0.00000 4 2PY -0.00082 -0.00071 -0.03722 0.04223 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.15802 6 3S 0.01058 0.01109 0.35213 0.33442 0.00000 7 3PX 0.00113 0.00062 0.03541 0.07983 0.00000 8 3PY 0.00040 0.00086 -0.06532 0.05822 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.22569 10 4S -0.00069 -0.01024 0.20434 0.23664 0.00000 11 4PX 0.00173 0.00030 0.00442 0.03287 0.00000 12 4PY 0.00110 0.00458 -0.02934 0.02769 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.14471 14 5S -0.00171 0.01440 0.02117 0.06254 0.00000 15 5PX -0.00157 -0.00001 0.01264 0.00838 0.00000 16 5PY -0.00053 -0.00494 0.00647 -0.00719 0.00000 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.01245 18 6D 0 0.00001 0.00012 -0.00079 0.00416 0.00000 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00892 20 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00119 21 6D+2 -0.00020 -0.00004 -0.00361 0.00455 0.00000 22 6D-2 0.00008 0.00011 0.00116 0.00156 0.00000 23 7D 0 0.00098 0.00070 -0.00586 0.00290 0.00000 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.01373 25 7D-1 0.00000 0.00000 0.00000 0.00000 -0.01579 26 7D+2 0.00104 0.00101 -0.01262 0.00766 0.00000 27 7D-2 0.00055 0.00017 -0.00106 0.00183 0.00000 28 2 N 1S 0.39414 -0.39414 -0.08137 0.07502 0.00000 29 2S 0.32936 -0.32940 -0.12782 0.11843 0.00000 30 2PX -0.00080 0.00091 -0.02507 0.05452 0.00000 31 2PY 0.00082 -0.00071 0.03722 0.04223 0.00000 32 2PZ 0.00000 0.00000 0.00000 0.00000 0.15802 33 3S 0.01058 -0.01109 0.35213 -0.33442 0.00000 34 3PX -0.00113 0.00062 -0.03541 0.07983 0.00000 35 3PY -0.00040 0.00086 0.06532 0.05822 0.00000 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.22569 37 4S -0.00069 0.01024 0.20434 -0.23664 0.00000 38 4PX -0.00173 0.00030 -0.00442 0.03287 0.00000 39 4PY -0.00110 0.00458 0.02934 0.02769 0.00000 40 4PZ 0.00000 0.00000 0.00000 0.00000 0.14471 41 5S -0.00171 -0.01440 0.02117 -0.06254 0.00000 42 5PX 0.00157 -0.00001 -0.01264 0.00838 0.00000 43 5PY 0.00053 -0.00494 -0.00647 -0.00719 0.00000 44 5PZ 0.00000 0.00000 0.00000 0.00000 0.01245 45 6D 0 0.00001 -0.00012 -0.00079 -0.00416 0.00000 46 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00892 47 6D-1 0.00000 0.00000 0.00000 0.00000 0.00119 48 6D+2 -0.00020 0.00004 -0.00361 -0.00455 0.00000 49 6D-2 0.00008 -0.00011 0.00116 -0.00156 0.00000 50 7D 0 0.00098 -0.00070 -0.00586 -0.00290 0.00000 51 7D+1 0.00000 0.00000 0.00000 0.00000 -0.01373 52 7D-1 0.00000 0.00000 0.00000 0.00000 0.01579 53 7D+2 0.00104 -0.00101 -0.01262 -0.00766 0.00000 54 7D-2 0.00055 -0.00017 -0.00106 -0.00183 0.00000 55 3 H 1S -0.00012 0.00008 0.05835 -0.08565 0.09794 56 2S -0.00309 0.00070 0.06370 -0.09356 0.12644 57 3S 0.00206 0.00019 -0.01535 0.00878 0.02950 58 4PX -0.00083 0.00064 0.00731 -0.00843 0.01311 59 4PY -0.00022 0.00015 0.00509 -0.00243 0.00516 60 4PZ 0.00133 -0.00090 -0.01303 0.01594 -0.00666 61 4 H 1S -0.00012 0.00008 0.05835 -0.08565 -0.09794 62 2S -0.00309 0.00070 0.06370 -0.09356 -0.12644 63 3S 0.00206 0.00019 -0.01535 0.00878 -0.02950 64 4PX -0.00083 0.00064 0.00731 -0.00843 -0.01311 65 4PY -0.00022 0.00015 0.00509 -0.00243 -0.00516 66 4PZ -0.00133 0.00090 0.01303 -0.01594 -0.00666 67 5 H 1S -0.00012 -0.00008 0.05835 0.08565 0.09794 68 2S -0.00309 -0.00070 0.06370 0.09356 0.12644 69 3S 0.00206 -0.00019 -0.01535 -0.00878 0.02950 70 4PX 0.00083 0.00064 -0.00731 -0.00843 -0.01311 71 4PY 0.00022 0.00015 -0.00509 -0.00243 -0.00516 72 4PZ 0.00133 0.00090 -0.01303 -0.01594 -0.00666 73 6 H 1S -0.00012 -0.00008 0.05835 0.08565 -0.09794 74 2S -0.00309 -0.00070 0.06370 0.09356 -0.12644 75 3S 0.00206 -0.00019 -0.01535 -0.00878 -0.02950 76 4PX 0.00083 0.00064 -0.00731 -0.00843 0.01311 77 4PY 0.00022 0.00015 -0.00509 -0.00243 0.00516 78 4PZ -0.00133 -0.00090 0.01303 0.01594 -0.00666 6 7 8 9 10 (AG)--O (BG)--O (BU)--O (AG)--O (AG)--V Eigenvalues -- -0.45065 -0.41642 -0.36348 -0.21714 0.02018 1 1 N 1S 0.00202 0.00000 0.03612 0.02577 0.02999 2 2S 0.00350 0.00000 0.05817 0.04156 0.04812 3 2PX 0.06583 0.00000 0.16826 0.18021 -0.04448 4 2PY 0.17766 0.00000 -0.03089 -0.08657 -0.04460 5 2PZ 0.00000 0.16360 0.00000 0.00000 0.00000 6 3S -0.01232 0.00000 -0.17050 -0.11804 -0.12037 7 3PX 0.09114 0.00000 0.24151 0.25528 -0.09324 8 3PY 0.26512 0.00000 -0.04387 -0.13374 -0.05999 9 3PZ 0.00000 0.22809 0.00000 0.00000 0.00000 10 4S -0.01255 0.00000 -0.23147 -0.23003 -0.68619 11 4PX 0.06791 0.00000 0.20920 0.26457 -0.10568 12 4PY 0.18769 0.00000 -0.04538 -0.12281 -0.13284 13 4PZ 0.00000 0.14722 0.00000 0.00000 0.00000 14 5S 0.02339 0.00000 0.26922 0.01039 1.56800 15 5PX 0.02618 0.00000 0.05485 0.16278 0.74046 16 5PY 0.00940 0.00000 -0.09203 -0.04971 0.12359 17 5PZ 0.00000 0.01911 0.00000 0.00000 0.00000 18 6D 0 0.00601 0.00000 -0.00134 -0.00150 0.00134 19 6D+1 0.00000 0.01158 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00527 0.00000 0.00000 0.00000 21 6D+2 0.00940 0.00000 0.00245 0.00270 0.00262 22 6D-2 0.00484 0.00000 -0.00495 0.00198 -0.00074 23 7D 0 0.00857 0.00000 -0.01290 -0.01232 -0.00561 24 7D+1 0.00000 0.01277 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00671 0.00000 0.00000 0.00000 26 7D+2 0.02460 0.00000 0.01260 0.01118 -0.01146 27 7D-2 0.01877 0.00000 -0.02295 0.00007 -0.01760 28 2 N 1S 0.00202 0.00000 -0.03612 0.02577 0.02999 29 2S 0.00350 0.00000 -0.05817 0.04156 0.04812 30 2PX -0.06583 0.00000 0.16826 -0.18021 0.04448 31 2PY -0.17766 0.00000 -0.03089 0.08657 0.04460 32 2PZ 0.00000 -0.16360 0.00000 0.00000 0.00000 33 3S -0.01232 0.00000 0.17050 -0.11804 -0.12037 34 3PX -0.09114 0.00000 0.24151 -0.25528 0.09324 35 3PY -0.26512 0.00000 -0.04387 0.13374 0.05999 36 3PZ 0.00000 -0.22809 0.00000 0.00000 0.00000 37 4S -0.01255 0.00000 0.23147 -0.23003 -0.68619 38 4PX -0.06791 0.00000 0.20920 -0.26457 0.10568 39 4PY -0.18769 0.00000 -0.04538 0.12281 0.13284 40 4PZ 0.00000 -0.14722 0.00000 0.00000 0.00000 41 5S 0.02339 0.00000 -0.26922 0.01039 1.56800 42 5PX -0.02618 0.00000 0.05485 -0.16278 -0.74046 43 5PY -0.00940 0.00000 -0.09203 0.04971 -0.12359 44 5PZ 0.00000 -0.01911 0.00000 0.00000 0.00000 45 6D 0 0.00601 0.00000 0.00134 -0.00150 0.00134 46 6D+1 0.00000 0.01158 0.00000 0.00000 0.00000 47 6D-1 0.00000 0.00527 0.00000 0.00000 0.00000 48 6D+2 0.00940 0.00000 -0.00245 0.00270 0.00262 49 6D-2 0.00484 0.00000 0.00495 0.00198 -0.00074 50 7D 0 0.00857 0.00000 0.01290 -0.01232 -0.00561 51 7D+1 0.00000 0.01277 0.00000 0.00000 0.00000 52 7D-1 0.00000 0.00671 0.00000 0.00000 0.00000 53 7D+2 0.02460 0.00000 -0.01260 0.01118 -0.01146 54 7D-2 0.01877 0.00000 0.02295 0.00007 -0.01760 55 3 H 1S 0.06942 -0.11689 -0.03322 0.04427 0.00384 56 2S 0.09232 -0.17058 -0.06007 0.08460 0.14287 57 3S 0.02318 -0.07235 0.01954 -0.01668 -0.51897 58 4PX 0.00345 -0.01461 0.00770 -0.00980 -0.00117 59 4PY -0.00726 -0.00538 -0.00588 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0.00003 -0.00002 0.00014 0.00000 66 4PZ 0.00004 -0.00000 0.00009 0.00000 0.00016 67 5 H 1S 0.00000 0.00016 -0.00003 0.00009 -0.00000 68 2S 0.00003 0.00065 -0.00019 0.00043 -0.00004 69 3S 0.00002 0.00012 -0.00011 0.00000 -0.00052 70 4PX -0.00000 0.00003 0.00001 0.00000 -0.00000 71 4PY -0.00000 0.00002 0.00004 -0.00000 -0.00000 72 4PZ 0.00000 0.00000 0.00000 0.00003 -0.00000 73 6 H 1S 0.00000 0.00016 -0.00003 0.00009 0.00000 74 2S 0.00003 0.00065 -0.00019 0.00043 0.00001 75 3S 0.00002 0.00012 -0.00011 0.00000 0.00036 76 4PX -0.00000 0.00003 0.00001 0.00000 0.00000 77 4PY -0.00000 0.00002 0.00004 -0.00000 -0.00000 78 4PZ 0.00000 0.00000 0.00000 0.00003 0.00000 56 57 58 59 60 56 2S 0.15439 57 3S 0.02181 0.01524 58 4PX 0.00000 0.00000 0.00136 59 4PY 0.00000 0.00000 -0.00000 0.00050 60 4PZ 0.00000 0.00000 0.00000 -0.00000 0.00165 61 4 H 1S -0.00114 -0.00403 -0.00000 0.00000 0.00016 62 2S -0.00589 -0.01420 -0.00000 0.00000 0.00080 63 3S -0.01420 -0.00575 -0.00000 0.00000 -0.00038 64 4PX -0.00000 -0.00000 -0.00001 0.00000 0.00000 65 4PY 0.00000 0.00000 0.00000 0.00001 0.00000 66 4PZ 0.00080 -0.00038 -0.00000 -0.00000 0.00022 67 5 H 1S -0.00004 -0.00052 -0.00000 -0.00000 -0.00000 68 2S -0.00053 -0.00248 -0.00003 -0.00002 0.00000 69 3S -0.00248 -0.00286 -0.00005 -0.00007 -0.00000 70 4PX -0.00003 -0.00005 -0.00000 -0.00000 0.00000 71 4PY -0.00002 -0.00007 -0.00000 0.00000 0.00000 72 4PZ 0.00000 -0.00000 -0.00000 -0.00000 0.00000 73 6 H 1S 0.00001 0.00036 0.00000 -0.00000 0.00000 74 2S 0.00043 0.00183 0.00000 0.00000 0.00001 75 3S 0.00183 0.00236 0.00003 -0.00000 0.00003 76 4PX 0.00000 0.00003 0.00000 -0.00000 -0.00000 77 4PY 0.00000 -0.00000 -0.00000 0.00000 0.00000 78 4PZ 0.00001 0.00003 -0.00000 0.00000 0.00000 61 62 63 64 65 61 4 H 1S 0.08376 62 2S 0.07940 0.15439 63 3S 0.00741 0.02181 0.01524 64 4PX 0.00000 0.00000 0.00000 0.00136 65 4PY 0.00000 0.00000 0.00000 -0.00000 0.00050 66 4PZ 0.00000 0.00000 0.00000 -0.00000 -0.00000 67 5 H 1S 0.00000 0.00001 0.00036 0.00000 -0.00000 68 2S 0.00001 0.00043 0.00183 0.00000 0.00000 69 3S 0.00036 0.00183 0.00236 0.00003 -0.00000 70 4PX 0.00000 0.00000 0.00003 0.00000 -0.00000 71 4PY -0.00000 0.00000 -0.00000 -0.00000 0.00000 72 4PZ 0.00000 0.00001 0.00003 -0.00000 0.00000 73 6 H 1S -0.00000 -0.00004 -0.00052 -0.00000 -0.00000 74 2S -0.00004 -0.00053 -0.00248 -0.00003 -0.00002 75 3S -0.00052 -0.00248 -0.00286 -0.00005 -0.00007 76 4PX -0.00000 -0.00003 -0.00005 -0.00000 -0.00000 77 4PY -0.00000 -0.00002 -0.00007 -0.00000 0.00000 78 4PZ -0.00000 0.00000 -0.00000 0.00000 0.00000 66 67 68 69 70 66 4PZ 0.00165 67 5 H 1S 0.00000 0.08376 68 2S 0.00001 0.07940 0.15439 69 3S 0.00003 0.00741 0.02181 0.01524 70 4PX -0.00000 0.00000 0.00000 0.00000 0.00136 71 4PY 0.00000 0.00000 0.00000 0.00000 -0.00000 72 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00000 73 6 H 1S -0.00000 -0.00003 -0.00114 -0.00403 -0.00000 74 2S 0.00000 -0.00114 -0.00589 -0.01420 -0.00000 75 3S -0.00000 -0.00403 -0.01420 -0.00575 -0.00000 76 4PX -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 77 4PY -0.00000 0.00000 0.00000 0.00000 0.00000 78 4PZ 0.00000 0.00016 0.00080 -0.00038 0.00000 71 72 73 74 75 71 4PY 0.00050 72 4PZ -0.00000 0.00165 73 6 H 1S 0.00000 0.00016 0.08376 74 2S 0.00000 0.00080 0.07940 0.15439 75 3S 0.00000 -0.00038 0.00741 0.02181 0.01524 76 4PX 0.00000 -0.00000 0.00000 0.00000 0.00000 77 4PY 0.00001 -0.00000 0.00000 0.00000 0.00000 78 4PZ 0.00000 0.00022 0.00000 0.00000 0.00000 76 77 78 76 4PX 0.00136 77 4PY -0.00000 0.00050 78 4PZ 0.00000 -0.00000 0.00165 Gross orbital populations: 1 1 1 N 1S 1.09478 2 2S 0.89634 3 2PX 0.31721 4 2PY 0.20994 5 2PZ 0.24962 6 3S 0.89136 7 3PX 0.66155 8 3PY 0.49812 9 3PZ 0.54837 10 4S 0.68529 11 4PX 0.53826 12 4PY 0.30148 13 4PZ 0.34039 14 5S 0.01854 15 5PX 0.10601 16 5PY 0.02361 17 5PZ 0.01814 18 6D 0 0.00081 19 6D+1 0.00266 20 6D-1 0.00055 21 6D+2 0.00175 22 6D-2 0.00081 23 7D 0 0.00359 24 7D+1 0.00956 25 7D-1 0.00712 26 7D+2 0.01477 27 7D-2 0.01244 28 2 N 1S 1.09478 29 2S 0.89634 30 2PX 0.31721 31 2PY 0.20994 32 2PZ 0.24962 33 3S 0.89136 34 3PX 0.66155 35 3PY 0.49812 36 3PZ 0.54837 37 4S 0.68529 38 4PX 0.53826 39 4PY 0.30148 40 4PZ 0.34039 41 5S 0.01854 42 5PX 0.10601 43 5PY 0.02361 44 5PZ 0.01814 45 6D 0 0.00081 46 6D+1 0.00266 47 6D-1 0.00055 48 6D+2 0.00175 49 6D-2 0.00081 50 7D 0 0.00359 51 7D+1 0.00956 52 7D-1 0.00712 53 7D+2 0.01477 54 7D-2 0.01244 55 3 H 1S 0.27985 56 2S 0.43238 57 3S 0.01998 58 4PX 0.01637 59 4PY 0.00742 60 4PZ 0.01746 61 4 H 1S 0.27985 62 2S 0.43238 63 3S 0.01998 64 4PX 0.01637 65 4PY 0.00742 66 4PZ 0.01746 67 5 H 1S 0.27985 68 2S 0.43238 69 3S 0.01998 70 4PX 0.01637 71 4PY 0.00742 72 4PZ 0.01746 73 6 H 1S 0.27985 74 2S 0.43238 75 3S 0.01998 76 4PX 0.01637 77 4PY 0.00742 78 4PZ 0.01746 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.698041 0.053353 -0.045542 -0.045542 0.396385 0.396385 2 N 0.053353 6.698041 0.396385 0.396385 -0.045542 -0.045542 3 H -0.045542 0.396385 0.474138 -0.049027 -0.009832 0.007339 4 H -0.045542 0.396385 -0.049027 0.474138 0.007339 -0.009832 5 H 0.396385 -0.045542 -0.009832 0.007339 0.474138 -0.049027 6 H 0.396385 -0.045542 0.007339 -0.009832 -0.049027 0.474138 Mulliken charges: 1 1 N -0.453079 2 N -0.453079 3 H 0.226540 4 H 0.226540 5 H 0.226540 6 H 0.226540 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 2 N -0.000000 Electronic spatial extent (au): = 85.1349 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.4903 YY= -14.6067 ZZ= -10.8166 XY= 4.5264 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1858 YY= -1.3021 ZZ= 2.4879 XY= 4.5264 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= -0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.7998 YYYY= -71.1435 ZZZZ= -18.6402 XXXY= -0.8087 XXXZ= 0.0000 YYYX= 3.8628 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -16.1258 XXZZ= -5.9717 YYZZ= -12.4205 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.6334 N-N= 4.096418480338D+01 E-N=-3.436523828474D+02 KE= 1.114762082264D+02 Symmetry AG KE= 5.483245206235D+01 Symmetry BG KE= 2.960798161471D+00 Symmetry AU KE= 2.565439713544D+00 Symmetry BU KE= 5.111751828902D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (AG)--O -14.325546 22.055119 2 (BU)--O -14.325441 22.056265 3 (AG)--O -0.947846 1.875445 4 (BU)--O -0.762846 1.914400 5 (AU)--O -0.524698 1.282720 6 (AG)--O -0.450650 1.644836 7 (BG)--O -0.416417 1.480399 8 (BU)--O -0.363480 1.588095 9 (AG)--O -0.217138 1.840826 10 (AG)--V 0.020183 0.575539 11 (BU)--V 0.031595 0.666949 12 (AU)--V 0.068049 0.473483 13 (BU)--V 0.085231 0.471397 14 (AG)--V 0.115392 0.348736 15 (BG)--V 0.126809 0.639213 16 (BG)--V 0.128722 0.452286 17 (AG)--V 0.145167 0.442158 18 (BU)--V 0.185254 1.913931 19 (AU)--V 0.191802 0.750954 20 (BU)--V 0.210281 1.178086 21 (AG)--V 0.220654 0.686247 22 (BU)--V 0.261045 0.574322 23 (AU)--V 0.484810 1.076994 24 (BG)--V 0.493812 1.285836 25 (AG)--V 0.585424 1.232681 26 (BU)--V 0.604158 1.547727 27 (BG)--V 0.693098 1.926062 28 (BU)--V 0.704712 2.005576 29 (AU)--V 0.714071 2.145372 30 (AG)--V 0.718707 2.282521 31 (BU)--V 0.772459 2.231594 32 (AG)--V 0.805089 1.801618 33 (AU)--V 0.856861 1.573684 34 (BU)--V 0.868660 1.646693 35 (AG)--V 0.889160 2.293375 36 (AG)--V 1.057721 2.032276 37 (BU)--V 1.075274 2.125869 38 (BG)--V 1.289715 1.975444 39 (BU)--V 1.315152 2.645036 40 (BG)--V 1.362167 2.042433 41 (AG)--V 1.460294 2.135752 42 (AU)--V 1.496824 2.245016 43 (AG)--V 1.587892 2.927719 44 (AU)--V 1.640914 2.292488 45 (BG)--V 1.651018 2.304852 46 (BU)--V 1.807325 3.027504 47 (BU)--V 1.880734 2.580633 48 (AU)--V 1.894606 2.657186 49 (AG)--V 2.037118 2.732178 50 (BG)--V 2.059038 2.802746 51 (AG)--V 2.215031 3.134638 52 (BU)--V 2.292078 3.065646 53 (BG)--V 2.396567 4.576901 54 (BU)--V 2.472741 4.628718 55 (AU)--V 2.543680 4.089360 56 (AG)--V 2.546996 4.609078 57 (BG)--V 2.594373 3.719979 58 (BU)--V 2.725343 4.118846 59 (AU)--V 2.758685 4.715209 60 (AG)--V 2.840060 4.484704 61 (AG)--V 3.691838 8.867970 62 (BU)--V 4.008583 8.849999 63 (AG)--V 4.289085 8.997158 64 (BG)--V 4.535275 8.409889 65 (AU)--V 4.674371 9.104187 66 (AG)--V 4.767807 7.286010 67 (BU)--V 4.866849 7.995473 68 (AU)--V 4.901802 7.339936 69 (BU)--V 4.938121 7.371196 70 (AG)--V 4.985414 7.469038 71 (BU)--V 5.043646 8.039036 72 (BG)--V 5.108841 7.538239 73 (AG)--V 5.207949 7.635363 74 (BU)--V 5.217681 8.999046 75 (BG)--V 5.231569 8.554356 76 (AU)--V 5.234318 7.742281 77 (BU)--V 35.506265 88.987681 78 (AG)--V 35.595681 89.037722 Total kinetic energy from orbitals= 1.114762082264D+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 hydrazine conformer lone pairs at 180 TS C2h 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) 1.99958 -14.16737 2 N 1 S Val( 2S) 1.49476 -0.61020 3 N 1 S Ryd( 3S) 0.00394 0.63122 4 N 1 S Ryd( 4S) 0.00033 1.20401 5 N 1 S Ryd( 5S) 0.00000 35.03542 6 N 1 px Val( 2p) 1.70993 -0.22043 7 N 1 px Ryd( 3p) 0.00851 0.42117 8 N 1 px Ryd( 4p) 0.00030 1.00441 9 N 1 px Ryd( 5p) 0.00002 3.55375 10 N 1 py Val( 2p) 1.10678 -0.18509 11 N 1 py Ryd( 3p) 0.00426 0.42837 12 N 1 py Ryd( 4p) 0.00012 1.00184 13 N 1 py Ryd( 5p) 0.00004 3.79150 14 N 1 pz Val( 2p) 1.33342 -0.18929 15 N 1 pz Ryd( 3p) 0.00148 0.43971 16 N 1 pz Ryd( 4p) 0.00001 1.03903 17 N 1 pz Ryd( 5p) 0.00000 3.79990 18 N 1 dxy Ryd( 3d) 0.00229 1.34550 19 N 1 dxy Ryd( 4d) 0.00004 4.80469 20 N 1 dxz Ryd( 3d) 0.00496 1.66583 21 N 1 dxz Ryd( 4d) 0.00004 4.96041 22 N 1 dyz Ryd( 3d) 0.00017 1.33906 23 N 1 dyz Ryd( 4d) 0.00004 4.82558 24 N 1 dx2y2 Ryd( 3d) 0.00563 1.51854 25 N 1 dx2y2 Ryd( 4d) 0.00006 4.92969 26 N 1 dz2 Ryd( 3d) 0.00186 1.35331 27 N 1 dz2 Ryd( 4d) 0.00008 4.79428 28 N 2 S Cor( 1S) 1.99958 -14.16737 29 N 2 S Val( 2S) 1.49476 -0.61020 30 N 2 S Ryd( 3S) 0.00394 0.63122 31 N 2 S Ryd( 4S) 0.00033 1.20401 32 N 2 S Ryd( 5S) 0.00000 35.03542 33 N 2 px Val( 2p) 1.70993 -0.22043 34 N 2 px Ryd( 3p) 0.00851 0.42117 35 N 2 px Ryd( 4p) 0.00030 1.00441 36 N 2 px Ryd( 5p) 0.00002 3.55375 37 N 2 py Val( 2p) 1.10678 -0.18509 38 N 2 py Ryd( 3p) 0.00426 0.42837 39 N 2 py Ryd( 4p) 0.00012 1.00184 40 N 2 py Ryd( 5p) 0.00004 3.79150 41 N 2 pz Val( 2p) 1.33342 -0.18929 42 N 2 pz Ryd( 3p) 0.00148 0.43971 43 N 2 pz Ryd( 4p) 0.00001 1.03903 44 N 2 pz Ryd( 5p) 0.00000 3.79990 45 N 2 dxy Ryd( 3d) 0.00229 1.34550 46 N 2 dxy Ryd( 4d) 0.00004 4.80469 47 N 2 dxz Ryd( 3d) 0.00496 1.66583 48 N 2 dxz Ryd( 4d) 0.00004 4.96041 49 N 2 dyz Ryd( 3d) 0.00017 1.33906 50 N 2 dyz Ryd( 4d) 0.00004 4.82558 51 N 2 dx2y2 Ryd( 3d) 0.00563 1.51854 52 N 2 dx2y2 Ryd( 4d) 0.00006 4.92969 53 N 2 dz2 Ryd( 3d) 0.00186 1.35331 54 N 2 dz2 Ryd( 4d) 0.00008 4.79428 55 H 3 S Val( 1S) 0.65869 0.06949 56 H 3 S Ryd( 2S) 0.00101 0.54473 57 H 3 S Ryd( 3S) 0.00019 2.27588 58 H 3 px Ryd( 2p) 0.00043 2.16878 59 H 3 py Ryd( 2p) 0.00013 2.06271 60 H 3 pz Ryd( 2p) 0.00022 2.48439 61 H 4 S Val( 1S) 0.65869 0.06949 62 H 4 S Ryd( 2S) 0.00101 0.54473 63 H 4 S Ryd( 3S) 0.00019 2.27588 64 H 4 px Ryd( 2p) 0.00043 2.16878 65 H 4 py Ryd( 2p) 0.00013 2.06271 66 H 4 pz Ryd( 2p) 0.00022 2.48439 67 H 5 S Val( 1S) 0.65869 0.06949 68 H 5 S Ryd( 2S) 0.00101 0.54473 69 H 5 S Ryd( 3S) 0.00019 2.27588 70 H 5 px Ryd( 2p) 0.00043 2.16878 71 H 5 py Ryd( 2p) 0.00013 2.06271 72 H 5 pz Ryd( 2p) 0.00022 2.48439 73 H 6 S Val( 1S) 0.65869 0.06949 74 H 6 S Ryd( 2S) 0.00101 0.54473 75 H 6 S Ryd( 3S) 0.00019 2.27588 76 H 6 px Ryd( 2p) 0.00043 2.16878 77 H 6 py Ryd( 2p) 0.00013 2.06271 78 H 6 pz Ryd( 2p) 0.00022 2.48439 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.67866 1.99958 5.64488 0.03420 7.67866 N 2 -0.67866 1.99958 5.64488 0.03420 7.67866 H 3 0.33933 0.00000 0.65869 0.00198 0.66067 H 4 0.33933 0.00000 0.65869 0.00198 0.66067 H 5 0.33933 0.00000 0.65869 0.00198 0.66067 H 6 0.33933 0.00000 0.65869 0.00198 0.66067 ======================================================================= * Total * 0.00000 3.99916 13.92452 0.07632 18.00000 Natural Population -------------------------------------------------------- Core 3.99916 ( 99.9789% of 4) Valence 13.92452 ( 99.4609% of 14) Natural Minimal Basis 17.92368 ( 99.5760% of 18) Natural Rydberg Basis 0.07632 ( 0.4240% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.49)2p( 4.15)3p( 0.01)3d( 0.01) N 2 [core]2S( 1.49)2p( 4.15)3p( 0.01)3d( 0.01) H 3 1S( 0.66) H 4 1S( 0.66) H 5 1S( 0.66) H 6 1S( 0.66) 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 17.95578 0.04422 2 5 0 2 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99915 ( 99.979% of 4) Valence Lewis 13.95663 ( 99.690% of 14) ================== ============================ Total Lewis 17.95578 ( 99.754% of 18) ----------------------------------------------------- Valence non-Lewis 0.02850 ( 0.158% of 18) Rydberg non-Lewis 0.01572 ( 0.087% of 18) ================== ============================ Total non-Lewis 0.04422 ( 0.246% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99739) BD ( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 21.75%)p 3.59( 77.97%)d 0.01( 0.28%) -0.0001 -0.4633 0.0530 -0.0024 -0.0002 0.0191 -0.0233 0.0154 -0.0007 0.8811 -0.0467 -0.0044 0.0031 -0.0000 0.0000 -0.0000 0.0000 0.0201 -0.0019 -0.0000 -0.0000 0.0000 -0.0000 0.0473 0.0008 0.0110 0.0044 ( 50.00%) 0.7071* N 2 s( 21.75%)p 3.59( 77.97%)d 0.01( 0.28%) -0.0001 -0.4633 0.0530 -0.0024 -0.0002 -0.0191 0.0233 -0.0154 0.0007 -0.8811 0.0467 0.0044 -0.0031 -0.0000 0.0000 -0.0000 0.0000 0.0201 -0.0019 0.0000 0.0000 -0.0000 0.0000 0.0473 0.0008 0.0110 0.0044 2. (1.99273) BD ( 1) N 1 - H 5 ( 67.16%) 0.8195* N 1 s( 23.25%)p 3.29( 76.47%)d 0.01( 0.27%) -0.0000 0.4822 0.0050 0.0008 -0.0005 0.4563 0.0010 -0.0038 -0.0015 0.2406 -0.0217 0.0025 -0.0002 0.7055 -0.0211 0.0013 -0.0001 0.0136 0.0000 0.0431 0.0035 -0.0009 0.0030 0.0240 0.0003 0.0093 0.0028 ( 32.84%) 0.5731* H 5 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0026 0.0001 -0.0146 -0.0042 -0.0138 3. (1.99273) BD ( 1) N 1 - H 6 ( 67.16%) 0.8195* N 1 s( 23.25%)p 3.29( 76.47%)d 0.01( 0.27%) -0.0000 0.4822 0.0050 0.0008 -0.0005 0.4563 0.0010 -0.0038 -0.0015 0.2406 -0.0217 0.0025 -0.0002 -0.7055 0.0211 -0.0013 0.0001 0.0136 0.0000 -0.0431 -0.0035 0.0009 -0.0030 0.0240 0.0003 0.0093 0.0028 ( 32.84%) 0.5731* H 6 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0026 0.0001 -0.0146 -0.0042 0.0138 4. (1.99273) BD ( 1) N 2 - H 3 ( 67.16%) 0.8195* N 2 s( 23.25%)p 3.29( 76.47%)d 0.01( 0.27%) -0.0000 0.4822 0.0050 0.0008 -0.0005 -0.4563 -0.0010 0.0038 0.0015 -0.2406 0.0217 -0.0025 0.0002 0.7055 -0.0211 0.0013 -0.0001 0.0136 0.0000 -0.0431 -0.0035 0.0009 -0.0030 0.0240 0.0003 0.0093 0.0028 ( 32.84%) 0.5731* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0026 0.0001 0.0146 0.0042 -0.0138 5. (1.99273) BD ( 1) N 2 - H 4 ( 67.16%) 0.8195* N 2 s( 23.25%)p 3.29( 76.47%)d 0.01( 0.27%) -0.0000 0.4822 0.0050 0.0008 -0.0005 -0.4563 -0.0010 0.0038 0.0015 -0.2406 0.0217 -0.0025 0.0002 -0.7055 0.0211 -0.0013 0.0001 0.0136 0.0000 0.0431 0.0035 -0.0009 0.0030 0.0240 0.0003 0.0093 0.0028 ( 32.84%) 0.5731* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0026 0.0001 0.0146 0.0042 0.0138 6. (1.99958) 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 0.0001 -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. (1.99958) CR ( 1) N 2 s(100.00%) 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 8. (1.99416) LP ( 1) N 1 s( 31.89%)p 2.13( 67.89%)d 0.01( 0.22%) -0.0000 0.5645 0.0165 -0.0017 0.0005 -0.7602 -0.0543 -0.0018 -0.0003 0.3127 0.0198 0.0030 -0.0017 0.0000 -0.0000 0.0000 -0.0000 0.0228 -0.0026 0.0000 0.0000 -0.0000 0.0000 -0.0292 0.0046 0.0274 -0.0041 9. (1.99416) LP ( 1) N 2 s( 31.89%)p 2.13( 67.89%)d 0.01( 0.22%) -0.0000 0.5645 0.0165 -0.0017 0.0005 0.7602 0.0543 0.0018 0.0003 -0.3127 -0.0198 -0.0030 0.0017 0.0000 -0.0000 0.0000 -0.0000 0.0228 -0.0026 -0.0000 -0.0000 0.0000 -0.0000 -0.0292 0.0046 0.0274 -0.0041 10. (0.00325) RY*( 1) N 1 s( 12.78%)p 5.39( 68.90%)d 1.43( 18.32%) -0.0000 -0.0120 0.3553 -0.0382 -0.0013 0.0522 -0.8057 0.0038 -0.0514 -0.0197 0.1618 0.0865 -0.0195 -0.0000 0.0000 -0.0000 0.0000 -0.3219 -0.0885 -0.0000 -0.0000 0.0000 -0.0000 -0.2593 0.0492 -0.0452 0.0065 11. (0.00060) RY*( 2) N 1 s( 72.83%)p 0.16( 11.94%)d 0.21( 15.24%) -0.0000 0.0151 0.4567 0.7207 0.0042 -0.0170 0.2294 -0.0243 -0.0056 -0.0122 0.0097 0.1608 0.1993 0.0000 -0.0000 0.0000 -0.0000 -0.3042 0.0558 0.0000 0.0000 -0.0000 0.0000 0.1731 -0.1496 0.0251 -0.0611 12. (0.00046) RY*( 3) N 1 s( 0.00%)p 1.00( 52.90%)d 0.89( 47.10%) -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 0.0079 0.7108 0.1376 0.0693 -0.0000 -0.0000 0.2006 0.1568 0.5991 0.2173 -0.0000 -0.0000 -0.0000 -0.0000 13. (0.00009) RY*( 4) N 1 s( 13.63%)p 5.56( 75.73%)d 0.78( 10.64%) 14. (0.00003) RY*( 5) N 1 s( 2.06%)p22.38( 46.15%)d25.12( 51.79%) 15. (0.00000) RY*( 6) N 1 s( 0.11%)p99.99( 98.77%)d10.27( 1.12%) 16. (0.00000) RY*( 7) N 1 s( 52.23%)p 0.53( 27.73%)d 0.38( 20.04%) 17. (0.00000) RY*( 8) N 1 s( 14.15%)p 4.88( 69.07%)d 1.19( 16.78%) 18. (0.00000) RY*( 9) N 1 s( 5.10%)p18.55( 94.69%)d 0.04( 0.20%) 19. (0.00000) RY*(10) N 1 s( 99.99%)p 0.00( 0.01%)d 0.00( 0.00%) 20. (0.00000) RY*(11) N 1 s( 0.00%)p 1.00( 99.09%)d 0.01( 0.91%) 21. (0.00000) RY*(12) N 1 s( 0.00%)p 1.00( 99.78%)d 0.00( 0.22%) 22. (0.00000) RY*(13) N 1 s( 17.21%)p 1.98( 34.02%)d 2.83( 48.77%) 23. (0.00000) RY*(14) N 1 s( 1.91%)p 1.11( 2.12%)d50.29( 95.98%) 24. (0.00000) RY*(15) N 1 s( 0.00%)p 1.00( 2.72%)d35.73( 97.28%) 25. (0.00000) RY*(16) N 1 s( 0.00%)p 1.00( 1.34%)d73.86( 98.66%) 26. (0.00000) RY*(17) N 1 s( 0.00%)p 1.00( 41.51%)d 1.41( 58.49%) 27. (0.00000) RY*(18) N 1 s( 0.00%)p 1.00( 3.03%)d31.96( 96.97%) 28. (0.00000) RY*(19) N 1 s( 4.55%)p12.30( 56.00%)d 8.67( 39.45%) 29. (0.00000) RY*(20) N 1 s( 1.93%)p 0.28( 0.53%)d50.55( 97.54%) 30. (0.00000) RY*(21) N 1 s( 1.05%)p14.12( 14.77%)d80.48( 84.19%) 31. (0.00000) RY*(22) N 1 s( 0.34%)p 1.11( 0.38%)d99.99( 99.28%) 32. (0.00325) RY*( 1) N 2 s( 12.78%)p 5.39( 68.90%)d 1.43( 18.32%) -0.0000 -0.0120 0.3553 -0.0382 -0.0013 -0.0522 0.8057 -0.0038 0.0514 0.0197 -0.1618 -0.0865 0.0195 -0.0000 0.0000 -0.0000 0.0000 -0.3219 -0.0885 0.0000 0.0000 -0.0000 0.0000 -0.2593 0.0492 -0.0452 0.0065 33. (0.00060) RY*( 2) N 2 s( 72.83%)p 0.16( 11.94%)d 0.21( 15.24%) -0.0000 0.0151 0.4567 0.7207 0.0042 0.0170 -0.2294 0.0243 0.0056 0.0122 -0.0097 -0.1608 -0.1993 0.0000 -0.0000 0.0000 -0.0000 -0.3042 0.0558 -0.0000 -0.0000 0.0000 -0.0000 0.1731 -0.1496 0.0251 -0.0611 34. (0.00046) RY*( 3) N 2 s( 0.00%)p 1.00( 52.90%)d 0.89( 47.10%) -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 0.0079 0.7108 0.1376 0.0693 -0.0000 -0.0000 -0.2006 -0.1568 -0.5991 -0.2173 -0.0000 -0.0000 -0.0000 -0.0000 35. (0.00009) RY*( 4) N 2 s( 13.63%)p 5.56( 75.73%)d 0.78( 10.64%) 36. (0.00003) RY*( 5) N 2 s( 2.06%)p22.38( 46.15%)d25.12( 51.79%) 37. (0.00000) RY*( 6) N 2 s( 0.11%)p99.99( 98.77%)d10.27( 1.12%) 38. (0.00000) RY*( 7) N 2 s( 52.23%)p 0.53( 27.73%)d 0.38( 20.04%) 39. (0.00000) RY*( 8) N 2 s( 14.15%)p 4.88( 69.07%)d 1.19( 16.78%) 40. (0.00000) RY*( 9) N 2 s( 5.10%)p18.55( 94.69%)d 0.04( 0.20%) 41. (0.00000) RY*(10) N 2 s( 99.99%)p 0.00( 0.01%)d 0.00( 0.00%) 42. (0.00000) RY*(11) N 2 s( 0.00%)p 1.00( 99.09%)d 0.01( 0.91%) 43. (0.00000) RY*(12) N 2 s( 0.00%)p 1.00( 99.78%)d 0.00( 0.22%) 44. (0.00000) RY*(13) N 2 s( 17.21%)p 1.98( 34.02%)d 2.83( 48.77%) 45. (0.00000) RY*(14) N 2 s( 1.91%)p 1.11( 2.12%)d50.29( 95.98%) 46. (0.00000) RY*(15) N 2 s( 0.00%)p 1.00( 2.72%)d35.73( 97.28%) 47. (0.00000) RY*(16) N 2 s( 0.00%)p 1.00( 1.34%)d73.86( 98.66%) 48. (0.00000) RY*(17) N 2 s( 0.00%)p 1.00( 41.51%)d 1.41( 58.49%) 49. (0.00000) RY*(18) N 2 s( 0.00%)p 1.00( 3.03%)d31.96( 96.97%) 50. (0.00000) RY*(19) N 2 s( 4.55%)p12.30( 56.00%)d 8.67( 39.45%) 51. (0.00000) RY*(20) N 2 s( 1.93%)p 0.28( 0.53%)d50.55( 97.54%) 52. (0.00000) RY*(21) N 2 s( 1.05%)p14.12( 14.77%)d80.48( 84.19%) 53. (0.00000) RY*(22) N 2 s( 0.34%)p 1.11( 0.38%)d99.99( 99.28%) 54. (0.00106) RY*( 1) H 3 s( 95.90%)p 0.04( 4.10%) 0.0053 0.9792 -0.0095 -0.0677 -0.1758 0.0740 55. (0.00040) RY*( 2) H 3 s( 18.35%)p 4.45( 81.65%) 0.0062 0.0240 0.4277 -0.7985 0.2881 -0.3096 56. (0.00018) RY*( 3) H 3 s( 56.07%)p 0.78( 43.93%) -0.0005 0.0599 0.7464 0.3537 0.3434 0.4431 57. (0.00005) RY*( 4) H 3 s( 26.78%)p 2.73( 73.22%) 58. (0.00002) RY*( 5) H 3 s( 2.94%)p33.01( 97.06%) 59. (0.00106) RY*( 1) H 4 s( 95.90%)p 0.04( 4.10%) 0.0053 0.9792 -0.0095 -0.0677 -0.1758 -0.0740 60. (0.00040) RY*( 2) H 4 s( 18.35%)p 4.45( 81.65%) 0.0062 0.0240 0.4277 -0.7985 0.2881 0.3096 61. (0.00018) RY*( 3) H 4 s( 56.07%)p 0.78( 43.93%) -0.0005 0.0599 0.7464 0.3537 0.3434 -0.4431 62. (0.00005) RY*( 4) H 4 s( 26.78%)p 2.73( 73.22%) 63. (0.00002) RY*( 5) H 4 s( 2.94%)p33.01( 97.06%) 64. (0.00106) RY*( 1) H 5 s( 95.90%)p 0.04( 4.10%) 0.0053 0.9792 -0.0095 0.0677 0.1758 0.0740 65. (0.00040) RY*( 2) H 5 s( 18.35%)p 4.45( 81.65%) 0.0062 0.0240 0.4277 0.7985 -0.2881 -0.3096 66. (0.00018) RY*( 3) H 5 s( 56.07%)p 0.78( 43.93%) -0.0005 0.0599 0.7464 -0.3537 -0.3434 0.4431 67. (0.00005) RY*( 4) H 5 s( 26.78%)p 2.73( 73.22%) 68. (0.00002) RY*( 5) H 5 s( 2.94%)p33.01( 97.06%) 69. (0.00106) RY*( 1) H 6 s( 95.90%)p 0.04( 4.10%) 0.0053 0.9792 -0.0095 0.0677 0.1758 -0.0740 70. (0.00040) RY*( 2) H 6 s( 18.35%)p 4.45( 81.65%) 0.0062 0.0240 0.4277 0.7985 -0.2881 0.3096 71. (0.00018) RY*( 3) H 6 s( 56.07%)p 0.78( 43.93%) -0.0005 0.0599 0.7464 -0.3537 -0.3434 -0.4431 72. (0.00005) RY*( 4) H 6 s( 26.78%)p 2.73( 73.22%) 73. (0.00002) RY*( 5) H 6 s( 2.94%)p33.01( 97.06%) 74. (0.00136) BD*( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 21.75%)p 3.59( 77.97%)d 0.01( 0.28%) -0.0001 -0.4633 0.0530 -0.0024 -0.0002 0.0191 -0.0233 0.0154 -0.0007 0.8811 -0.0467 -0.0044 0.0031 -0.0000 0.0000 -0.0000 0.0000 0.0201 -0.0019 -0.0000 -0.0000 0.0000 -0.0000 0.0473 0.0008 0.0110 0.0044 ( 50.00%) -0.7071* N 2 s( 21.75%)p 3.59( 77.97%)d 0.01( 0.28%) -0.0001 -0.4633 0.0530 -0.0024 -0.0002 -0.0191 0.0233 -0.0154 0.0007 -0.8811 0.0467 0.0044 -0.0031 -0.0000 0.0000 -0.0000 0.0000 0.0201 -0.0019 0.0000 0.0000 -0.0000 0.0000 0.0473 0.0008 0.0110 0.0044 75. (0.00679) BD*( 1) N 1 - H 5 ( 32.84%) 0.5731* N 1 s( 23.25%)p 3.29( 76.47%)d 0.01( 0.27%) 0.0000 -0.4822 -0.0050 -0.0008 0.0005 -0.4563 -0.0010 0.0038 0.0015 -0.2406 0.0217 -0.0025 0.0002 -0.7055 0.0211 -0.0013 0.0001 -0.0136 -0.0000 -0.0431 -0.0035 0.0009 -0.0030 -0.0240 -0.0003 -0.0093 -0.0028 ( 67.16%) -0.8195* H 5 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0026 -0.0001 0.0146 0.0042 0.0138 76. (0.00679) BD*( 1) N 1 - H 6 ( 32.84%) 0.5731* N 1 s( 23.25%)p 3.29( 76.47%)d 0.01( 0.27%) 0.0000 -0.4822 -0.0050 -0.0008 0.0005 -0.4563 -0.0010 0.0038 0.0015 -0.2406 0.0217 -0.0025 0.0002 0.7055 -0.0211 0.0013 -0.0001 -0.0136 -0.0000 0.0431 0.0035 -0.0009 0.0030 -0.0240 -0.0003 -0.0093 -0.0028 ( 67.16%) -0.8195* H 6 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0026 -0.0001 0.0146 0.0042 -0.0138 77. (0.00679) BD*( 1) N 2 - H 3 ( 32.84%) 0.5731* N 2 s( 23.25%)p 3.29( 76.47%)d 0.01( 0.27%) 0.0000 -0.4822 -0.0050 -0.0008 0.0005 0.4563 0.0010 -0.0038 -0.0015 0.2406 -0.0217 0.0025 -0.0002 -0.7055 0.0211 -0.0013 0.0001 -0.0136 -0.0000 0.0431 0.0035 -0.0009 0.0030 -0.0240 -0.0003 -0.0093 -0.0028 ( 67.16%) -0.8195* H 3 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0026 -0.0001 -0.0146 -0.0042 0.0138 78. (0.00679) BD*( 1) N 2 - H 4 ( 32.84%) 0.5731* N 2 s( 23.25%)p 3.29( 76.47%)d 0.01( 0.27%) 0.0000 -0.4822 -0.0050 -0.0008 0.0005 0.4563 0.0010 -0.0038 -0.0015 0.2406 -0.0217 0.0025 -0.0002 0.7055 -0.0211 0.0013 -0.0001 -0.0136 -0.0000 -0.0431 -0.0035 0.0009 -0.0030 -0.0240 -0.0003 -0.0093 -0.0028 ( 67.16%) -0.8195* H 4 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0026 -0.0001 -0.0146 -0.0042 -0.0138 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 ======================================================================================== 2. BD ( 1) N 1 - H 5 38.4 23.4 36.3 26.1 2.7 -- -- -- 3. BD ( 1) N 1 - H 6 141.6 23.4 143.7 26.1 2.7 -- -- -- 4. BD ( 1) N 2 - H 3 38.4 203.4 36.3 206.1 2.7 -- -- -- 5. BD ( 1) N 2 - H 4 141.6 203.4 143.7 206.1 2.7 -- -- -- 8. LP ( 1) N 1 -- -- 90.0 157.8 -- -- -- -- 9. LP ( 1) N 2 -- -- 90.0 337.8 -- -- -- -- 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 5 / 78. BD*( 1) N 2 - H 4 1.75 1.03 0.038 3. BD ( 1) N 1 - H 6 / 77. BD*( 1) N 2 - H 3 1.75 1.03 0.038 4. BD ( 1) N 2 - H 3 / 76. BD*( 1) N 1 - H 6 1.75 1.03 0.038 5. BD ( 1) N 2 - H 4 / 75. BD*( 1) N 1 - H 5 1.75 1.03 0.038 6. CR ( 1) N 1 / 35. RY*( 4) N 2 0.84 14.99 0.100 6. CR ( 1) N 1 / 74. BD*( 1) N 1 - N 2 0.71 14.40 0.090 7. CR ( 1) N 2 / 13. RY*( 4) N 1 0.84 14.99 0.100 7. CR ( 1) N 2 / 74. BD*( 1) N 1 - N 2 0.71 14.40 0.090 8. LP ( 1) N 1 / 32. RY*( 1) N 2 0.97 1.00 0.028 8. LP ( 1) N 1 / 65. RY*( 2) H 5 0.61 2.36 0.034 8. LP ( 1) N 1 / 70. RY*( 2) H 6 0.61 2.36 0.034 8. LP ( 1) N 1 / 77. BD*( 1) N 2 - H 3 0.57 0.79 0.019 8. LP ( 1) N 1 / 78. BD*( 1) N 2 - H 4 0.57 0.79 0.019 9. LP ( 1) N 2 / 10. RY*( 1) N 1 0.97 1.00 0.028 9. LP ( 1) N 2 / 55. RY*( 2) H 3 0.61 2.36 0.034 9. LP ( 1) N 2 / 60. RY*( 2) H 4 0.61 2.36 0.034 9. LP ( 1) N 2 / 75. BD*( 1) N 1 - H 5 0.57 0.79 0.019 9. LP ( 1) N 2 / 76. BD*( 1) N 1 - H 6 0.57 0.79 0.019 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H4N2) 1. BD ( 1) N 1 - N 2 1.99739 -0.72309 2. BD ( 1) N 1 - H 5 1.99273 -0.62146 78(v) 3. BD ( 1) N 1 - H 6 1.99273 -0.62146 77(v) 4. BD ( 1) N 2 - H 3 1.99273 -0.62146 76(v) 5. BD ( 1) N 2 - H 4 1.99273 -0.62146 75(v) 6. CR ( 1) N 1 1.99958 -14.16729 35(v),74(g) 7. CR ( 1) N 2 1.99958 -14.16729 13(v),74(g) 8. LP ( 1) N 1 1.99416 -0.38194 32(v),65(v),70(v),77(v) 78(v) 9. LP ( 1) N 2 1.99416 -0.38194 10(v),55(v),60(v),75(v) 76(v) 10. RY*( 1) N 1 0.00325 0.61866 11. RY*( 2) N 1 0.00060 0.97444 12. RY*( 3) N 1 0.00046 1.39261 13. RY*( 4) N 1 0.00009 0.82071 14. RY*( 5) N 1 0.00003 1.32118 15. RY*( 6) N 1 0.00000 3.28834 16. RY*( 7) N 1 0.00000 1.41586 17. RY*( 8) N 1 0.00000 0.85207 18. RY*( 9) N 1 0.00000 3.58681 19. RY*( 10) N 1 0.00000 35.07550 20. RY*( 11) N 1 0.00000 1.07223 21. RY*( 12) N 1 0.00000 3.72653 22. RY*( 13) N 1 0.00000 1.23509 23. RY*( 14) N 1 0.00000 4.32770 24. RY*( 15) N 1 0.00000 1.59495 25. RY*( 16) N 1 0.00000 4.83521 26. RY*( 17) N 1 0.00000 0.99153 27. RY*( 18) N 1 0.00000 4.45190 28. RY*( 19) N 1 0.00000 1.26094 29. RY*( 20) N 1 0.00000 4.91544 30. RY*( 21) N 1 0.00000 1.32490 31. RY*( 22) N 1 0.00000 4.79269 32. RY*( 1) N 2 0.00325 0.61866 33. RY*( 2) N 2 0.00060 0.97444 34. RY*( 3) N 2 0.00046 1.39261 35. RY*( 4) N 2 0.00009 0.82071 36. RY*( 5) N 2 0.00003 1.32118 37. RY*( 6) N 2 0.00000 3.28834 38. RY*( 7) N 2 0.00000 1.41586 39. RY*( 8) N 2 0.00000 0.85207 40. RY*( 9) N 2 0.00000 3.58681 41. RY*( 10) N 2 0.00000 35.07550 42. RY*( 11) N 2 0.00000 1.07223 43. RY*( 12) N 2 0.00000 3.72653 44. RY*( 13) N 2 0.00000 1.23509 45. RY*( 14) N 2 0.00000 4.32770 46. RY*( 15) N 2 0.00000 1.59495 47. RY*( 16) N 2 0.00000 4.83521 48. RY*( 17) N 2 0.00000 0.99153 49. RY*( 18) N 2 0.00000 4.45190 50. RY*( 19) N 2 0.00000 1.26094 51. RY*( 20) N 2 0.00000 4.91544 52. RY*( 21) N 2 0.00000 1.32490 53. RY*( 22) N 2 0.00000 4.79269 54. RY*( 1) H 3 0.00106 0.67479 55. RY*( 2) H 3 0.00040 1.98007 56. RY*( 3) H 3 0.00018 2.11225 57. RY*( 4) H 3 0.00005 2.11402 58. RY*( 5) H 3 0.00002 2.65137 59. RY*( 1) H 4 0.00106 0.67479 60. RY*( 2) H 4 0.00040 1.98007 61. RY*( 3) H 4 0.00018 2.11225 62. RY*( 4) H 4 0.00005 2.11402 63. RY*( 5) H 4 0.00002 2.65137 64. RY*( 1) H 5 0.00106 0.67479 65. RY*( 2) H 5 0.00040 1.98007 66. RY*( 3) H 5 0.00018 2.11225 67. RY*( 4) H 5 0.00005 2.11402 68. RY*( 5) H 5 0.00002 2.65137 69. RY*( 1) H 6 0.00106 0.67479 70. RY*( 2) H 6 0.00040 1.98007 71. RY*( 3) H 6 0.00018 2.11225 72. RY*( 4) H 6 0.00005 2.11402 73. RY*( 5) H 6 0.00002 2.65137 74. BD*( 1) N 1 - N 2 0.00136 0.23091 75. BD*( 1) N 1 - H 5 0.00679 0.41236 76. BD*( 1) N 1 - H 6 0.00679 0.41236 77. BD*( 1) N 2 - H 3 0.00679 0.41236 78. BD*( 1) N 2 - H 4 0.00679 0.41236 ------------------------------- Total Lewis 17.95578 ( 99.7543%) Valence non-Lewis 0.02850 ( 0.1583%) Rydberg non-Lewis 0.01572 ( 0.0873%) ------------------------------- 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 hydraz ine conformer lone pairs at 180 TS C2h\\0,1\N\N,1,1.482482\H,2,1.01865 9851,1,104.2786999\H,2,1.018659851,1,104.2786999,3,107.9066016,0\H,1,1 .018659851,2,104.2786999,3,72.09339841,0\H,1,1.018659851,2,104.2786999 ,3,180.,0\\Version=ES64L-G16RevC.01\State=1-AG\HF=-111.9080992\RMSD=3. 745e-09\Dipole=0.,0.,0.\Quadrupole=0.9039454,0.064157,-0.9681024,-1.29 95056,1.9802663,2.7209362\PG=C02H [SGH(N2),X(H4)]\\@ The archive entry for this job was punched. 10 WHATSOEVER THY HAND FINDETH TO DO, DO IT WITH THY MIGHT. FOR THERE IS NO WORK, NOR DEVICE, NOR KNOWLEDGE, NOR WISDOM, IN THE GRAVE, WHITHER THOU GOEST. 11 I RETURNED AND SAW UNDER THE SUN, THAT THE RACE IS NOT TO THE SWIFT, NOR THE BATTLE TO THE STRONG, NEITHER YET BREAD TO THE WISE, NOR YET RICHES TO MEN OF UNDERSTANDING, NOR YET FAVOR TO MEN OF SKILL. BUT TIME AND CHANCE HAPPEN TO THEM ALL. 12 FOR MAN ALSO KNOWETH NOT HIS TIME. AS THE FISHES THAT ARE TAKEN IN AN EVIL NET, AND AS THE BIRDS THAT ARE CAUGHT IN THE SNARE. SO ARE THE SONS OF MEN SNARED IN AN EVIL TIME, WHEN IT FALLETH SUDDENLY UPON THEM. ECCLESIASTES 9 Job cpu time: 0 days 0 hours 1 minutes 11.4 seconds. Elapsed time: 0 days 0 hours 0 minutes 4.8 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Thu Aug 13 07:41:39 2026.