Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/395648/Gau-82343.inp" -scrdir="/scratch/webmo-1704971/395648/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 82344. 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 0 TS C2v ----------------------------------------------- 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 1.47889 B2 1.01784 B3 1.01784 B4 1.01784 B5 1.01784 A1 108.34574 A2 108.34574 A3 108.34574 A4 108.34574 D1 113.15438 D2 -113.15438 D3 0. 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 1.478888 3 1 0 0.966106 0.000000 1.799253 4 1 0 -0.379883 0.888285 1.799253 5 1 0 -0.379883 0.888285 -0.320365 6 1 0 0.966106 0.000000 -0.320365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.478888 0.000000 3 H 2.042223 1.017838 0.000000 4 H 2.042223 1.017838 1.612680 0.000000 5 H 1.017838 2.042223 2.663366 2.119618 0.000000 6 H 1.017838 2.042223 2.119618 2.663366 1.612680 6 6 H 0.000000 Stoichiometry H4N2 Framework group C2V[SGV(N2),X(H4)] Deg. of freedom 4 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.739444 -0.118254 2 7 0 -0.000000 -0.739444 -0.118254 3 1 0 0.806340 -1.059809 0.413890 4 1 0 -0.806340 -1.059809 0.413890 5 1 0 -0.806340 1.059809 0.413890 6 1 0 0.806340 1.059809 0.413890 --------------------------------------------------------------------- Rotational constants (GHZ): 139.6454578 24.2516034 22.4991339 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 A1 symmetry. There are 14 symmetry adapted cartesian basis functions of A2 symmetry. There are 14 symmetry adapted cartesian basis functions of B1 symmetry. There are 27 symmetry adapted cartesian basis functions of B2 symmetry. There are 25 symmetry adapted basis functions of A1 symmetry. There are 14 symmetry adapted basis functions of A2 symmetry. There are 14 symmetry adapted basis functions of B1 symmetry. There are 25 symmetry adapted basis functions of B2 symmetry. 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.8987834018 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= 2.73D-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 (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) Virtual (A1) (B2) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A2) (B2) (B1) (A2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (A2) (B1) (B2) (B2) (A2) (A1) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (B2) (B2) (B1) (A1) (A2) (B2) (A2) (B2) (A1) The electronic state of the initial guess is 1-A1. 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) = -111.898615943 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0039 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) Virtual (A1) (B2) (B1) (A1) (A1) (A2) (B2) (B1) (B2) (A1) (B2) (A2) (B2) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (A2) (B1) (B2) (B2) (A2) (A1) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (B2) (B2) (B1) (A1) (A2) (B2) (A2) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.32745 -14.32734 -0.94861 -0.76192 -0.53043 Alpha occ. eigenvalues -- -0.48164 -0.42246 -0.33183 -0.21671 Alpha virt. eigenvalues -- 0.00563 0.02768 0.06480 0.10705 0.12092 Alpha virt. eigenvalues -- 0.12198 0.12602 0.13003 0.18880 0.19224 Alpha virt. eigenvalues -- 0.20904 0.22179 0.28181 0.44981 0.55336 Alpha virt. eigenvalues -- 0.55597 0.61664 0.69295 0.70206 0.71992 Alpha virt. eigenvalues -- 0.72115 0.74107 0.78578 0.81291 0.85291 Alpha virt. eigenvalues -- 0.89629 1.09467 1.10657 1.28954 1.31832 Alpha virt. eigenvalues -- 1.35841 1.45666 1.54752 1.58912 1.61520 Alpha virt. eigenvalues -- 1.66414 1.81364 1.86652 1.89158 2.07819 Alpha virt. eigenvalues -- 2.09502 2.18871 2.34620 2.40582 2.47146 Alpha virt. eigenvalues -- 2.50035 2.53460 2.58051 2.65418 2.76064 Alpha virt. eigenvalues -- 2.90291 3.68254 4.05233 4.15747 4.40662 Alpha virt. eigenvalues -- 4.68658 4.77116 4.86978 4.89864 4.93245 Alpha virt. eigenvalues -- 4.96043 5.02244 5.15599 5.18531 5.20418 Alpha virt. eigenvalues -- 5.26102 5.33717 35.50205 35.58441 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (B2)--O (A1)--O (B2)--O (B1)--O Eigenvalues -- -14.32745 -14.32734 -0.94861 -0.76192 -0.53043 1 1 N 1S 0.39414 0.39415 -0.08120 -0.07655 0.00000 2 2S 0.32936 0.32940 -0.12752 -0.12086 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.15681 4 2PY -0.00078 -0.00066 -0.03386 0.04726 0.00000 5 2PZ 0.00089 0.00098 0.02929 0.04291 0.00000 6 3S 0.01060 0.01101 0.35094 0.34170 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.22374 8 3PY 0.00053 0.00094 -0.06052 0.06505 0.00000 9 3PZ 0.00097 0.00057 0.04233 0.06135 0.00000 10 4S -0.00087 -0.00964 0.20424 0.23946 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.13580 12 4PY 0.00117 0.00432 -0.02847 0.03283 0.00000 13 4PZ 0.00124 0.00006 0.01483 0.02676 0.00000 14 5S -0.00130 0.01217 0.02056 0.07860 0.00000 15 5PX 0.00000 0.00000 0.00000 0.00000 0.00222 16 5PY -0.00066 -0.00443 0.00728 -0.00964 0.00000 17 5PZ -0.00077 -0.00024 0.00665 0.01754 0.00000 18 6D 0 -0.00020 -0.00011 -0.00308 0.00093 0.00000 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00883 20 6D-1 0.00009 0.00007 0.00065 0.00346 0.00000 21 6D+2 -0.00009 0.00009 -0.00248 0.00563 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 0.00027 0.00039 -0.00713 0.00406 0.00000 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.01658 25 7D-1 0.00056 0.00048 -0.00490 0.00690 0.00000 26 7D+2 0.00133 0.00097 -0.01135 0.00580 0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 -0.01471 28 2 N 1S 0.39414 -0.39415 -0.08120 0.07655 0.00000 29 2S 0.32936 -0.32940 -0.12752 0.12086 0.00000 30 2PX 0.00000 0.00000 0.00000 0.00000 0.15681 31 2PY 0.00078 -0.00066 0.03386 0.04726 0.00000 32 2PZ 0.00089 -0.00098 0.02929 -0.04291 0.00000 33 3S 0.01060 -0.01101 0.35094 -0.34170 0.00000 34 3PX 0.00000 0.00000 0.00000 0.00000 0.22374 35 3PY -0.00053 0.00094 0.06052 0.06505 0.00000 36 3PZ 0.00097 -0.00057 0.04233 -0.06135 0.00000 37 4S -0.00087 0.00964 0.20424 -0.23946 0.00000 38 4PX 0.00000 0.00000 0.00000 0.00000 0.13580 39 4PY -0.00117 0.00432 0.02847 0.03283 0.00000 40 4PZ 0.00124 -0.00006 0.01483 -0.02676 0.00000 41 5S -0.00130 -0.01217 0.02056 -0.07860 0.00000 42 5PX 0.00000 0.00000 0.00000 0.00000 0.00222 43 5PY 0.00066 -0.00443 -0.00728 -0.00964 0.00000 44 5PZ -0.00077 0.00024 0.00665 -0.01754 0.00000 45 6D 0 -0.00020 0.00011 -0.00308 -0.00093 0.00000 46 6D+1 0.00000 0.00000 0.00000 0.00000 0.00883 47 6D-1 -0.00009 0.00007 -0.00065 0.00346 0.00000 48 6D+2 -0.00009 -0.00009 -0.00248 -0.00563 0.00000 49 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00000 50 7D 0 0.00027 -0.00039 -0.00713 -0.00406 0.00000 51 7D+1 0.00000 0.00000 0.00000 0.00000 0.01658 52 7D-1 -0.00056 0.00048 0.00490 0.00690 0.00000 53 7D+2 0.00133 -0.00097 -0.01135 -0.00580 0.00000 54 7D-2 0.00000 0.00000 0.00000 0.00000 0.01471 55 3 H 1S -0.00013 0.00006 0.05878 -0.08509 0.09889 56 2S -0.00290 0.00088 0.06348 -0.09382 0.13057 57 3S 0.00175 -0.00027 -0.01426 0.01171 0.04683 58 4PX 0.00128 -0.00094 -0.01303 0.01593 -0.00719 59 4PY -0.00042 0.00016 0.00649 -0.00404 0.00810 60 4PZ 0.00074 -0.00062 -0.00636 0.00797 -0.01182 61 4 H 1S -0.00013 0.00006 0.05878 -0.08509 -0.09889 62 2S -0.00290 0.00088 0.06348 -0.09382 -0.13057 63 3S 0.00175 -0.00027 -0.01426 0.01171 -0.04683 64 4PX -0.00128 0.00094 0.01303 -0.01593 -0.00719 65 4PY -0.00042 0.00016 0.00649 -0.00404 -0.00810 66 4PZ 0.00074 -0.00062 -0.00636 0.00797 0.01182 67 5 H 1S -0.00013 -0.00006 0.05878 0.08509 -0.09889 68 2S -0.00290 -0.00088 0.06348 0.09382 -0.13057 69 3S 0.00175 0.00027 -0.01426 -0.01171 -0.04683 70 4PX -0.00128 -0.00094 0.01303 0.01593 -0.00719 71 4PY 0.00042 0.00016 -0.00649 -0.00404 0.00810 72 4PZ 0.00074 0.00062 -0.00636 -0.00797 0.01182 73 6 H 1S -0.00013 -0.00006 0.05878 0.08509 0.09889 74 2S -0.00290 -0.00088 0.06348 0.09382 0.13057 75 3S 0.00175 0.00027 -0.01426 -0.01171 0.04683 76 4PX 0.00128 0.00094 -0.01303 -0.01593 -0.00719 77 4PY 0.00042 0.00016 -0.00649 -0.00404 -0.00810 78 4PZ 0.00074 0.00062 -0.00636 -0.00797 -0.01182 6 7 8 9 10 (A1)--O (A2)--O (A1)--O (B2)--O (A1)--V Eigenvalues -- -0.48164 -0.42246 -0.33183 -0.21671 0.00563 1 1 N 1S 0.00916 0.00000 0.02278 0.03356 0.02751 2 2S 0.01504 0.00000 0.03674 0.05443 0.04417 3 2PX 0.00000 0.16396 0.00000 0.00000 0.00000 4 2PY 0.15997 0.00000 -0.11003 -0.02905 -0.04318 5 2PZ 0.09037 0.00000 0.15254 0.19071 -0.05651 6 3S -0.04744 0.00000 -0.10806 -0.16225 -0.10669 7 3PX 0.00000 0.22839 0.00000 0.00000 0.00000 8 3PY 0.24030 0.00000 -0.16513 -0.04021 -0.06297 9 3PZ 0.13068 0.00000 0.22026 0.26921 -0.10389 10 4S -0.04990 0.00000 -0.15263 -0.26998 -0.66710 11 4PX 0.00000 0.14262 0.00000 0.00000 0.00000 12 4PY 0.15276 0.00000 -0.14269 -0.05411 -0.13327 13 4PZ 0.08811 0.00000 0.20395 0.28539 -0.17274 14 5S 0.02866 0.00000 0.04756 0.65926 1.33528 15 5PX 0.00000 0.01725 0.00000 0.00000 0.00000 16 5PY 0.00442 0.00000 -0.03354 -0.20608 0.13410 17 5PZ 0.01578 0.00000 0.06140 0.20324 0.46440 18 6D 0 0.00501 0.00000 0.00188 0.00308 0.00117 19 6D+1 0.00000 0.01052 0.00000 0.00000 0.00000 20 6D-1 0.00234 0.00000 -0.00634 0.00353 0.00100 21 6D+2 0.00951 0.00000 -0.00246 0.00082 0.00269 22 6D-2 0.00000 0.00643 0.00000 0.00000 0.00000 23 7D 0 0.01932 0.00000 0.01471 0.02336 -0.00591 24 7D+1 0.00000 0.01120 0.00000 0.00000 0.00000 25 7D-1 0.00681 0.00000 -0.02681 0.00871 -0.01033 26 7D+2 0.01621 0.00000 -0.00978 -0.00371 -0.01489 27 7D-2 0.00000 0.00761 0.00000 0.00000 0.00000 28 2 N 1S 0.00916 0.00000 0.02278 -0.03356 0.02751 29 2S 0.01504 0.00000 0.03674 -0.05443 0.04417 30 2PX 0.00000 -0.16396 0.00000 0.00000 0.00000 31 2PY -0.15997 0.00000 0.11003 -0.02905 0.04318 32 2PZ 0.09037 0.00000 0.15254 -0.19071 -0.05651 33 3S -0.04744 0.00000 -0.10806 0.16225 -0.10669 34 3PX 0.00000 -0.22839 0.00000 0.00000 0.00000 35 3PY -0.24030 0.00000 0.16513 -0.04021 0.06297 36 3PZ 0.13068 0.00000 0.22026 -0.26921 -0.10389 37 4S -0.04990 0.00000 -0.15263 0.26998 -0.66710 38 4PX 0.00000 -0.14262 0.00000 0.00000 0.00000 39 4PY -0.15276 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4PY 0.00006 0.00011 -0.00013 0.00004 -0.00000 66 4PZ -0.00012 -0.00003 0.00004 -0.00002 0.00000 67 5 H 1S 0.00001 0.00004 -0.00001 0.00013 0.00000 68 2S 0.00001 0.00020 -0.00008 0.00061 0.00001 69 3S -0.00000 -0.00016 -0.00010 0.00015 0.00043 70 4PX 0.00000 0.00002 0.00001 0.00000 0.00000 71 4PY 0.00000 0.00005 0.00003 0.00003 -0.00000 72 4PZ -0.00000 0.00001 0.00000 0.00002 -0.00000 73 6 H 1S 0.00001 0.00004 -0.00001 0.00013 -0.00000 74 2S 0.00001 0.00020 -0.00008 0.00061 -0.00020 75 3S -0.00000 -0.00016 -0.00010 0.00015 -0.00022 76 4PX 0.00000 0.00002 0.00001 0.00000 -0.00000 77 4PY 0.00000 0.00005 0.00003 0.00003 -0.00000 78 4PZ -0.00000 0.00001 0.00000 0.00002 0.00000 56 57 58 59 60 56 2S 0.15585 57 3S 0.02236 0.02315 58 4PX 0.00000 0.00000 0.00162 59 4PY 0.00000 0.00000 0.00000 0.00067 60 4PZ 0.00000 0.00000 0.00000 0.00000 0.00135 61 4 H 1S -0.00124 -0.00489 0.00013 -0.00000 -0.00000 62 2S -0.00682 -0.01758 0.00063 -0.00000 -0.00000 63 3S -0.01758 -0.00411 -0.00051 -0.00000 -0.00000 64 4PX 0.00063 -0.00051 0.00019 -0.00000 -0.00000 65 4PY -0.00000 -0.00000 0.00000 0.00001 0.00000 66 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 5 H 1S 0.00001 0.00043 0.00000 -0.00000 0.00000 68 2S 0.00029 0.00220 0.00000 -0.00001 0.00000 69 3S 0.00220 0.00265 0.00004 -0.00003 0.00000 70 4PX 0.00000 0.00004 0.00000 -0.00000 0.00000 71 4PY -0.00001 -0.00003 -0.00000 0.00000 -0.00000 72 4PZ -0.00000 -0.00000 -0.00000 0.00000 0.00000 73 6 H 1S -0.00020 -0.00022 -0.00000 -0.00000 -0.00000 74 2S -0.00239 -0.00119 -0.00000 -0.00010 -0.00000 75 3S -0.00119 -0.00109 -0.00000 -0.00013 -0.00000 76 4PX -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 77 4PY -0.00010 -0.00013 0.00000 0.00001 -0.00000 78 4PZ 0.00000 0.00000 -0.00000 0.00000 -0.00000 61 62 63 64 65 61 4 H 1S 0.08362 62 2S 0.07977 0.15585 63 3S 0.00780 0.02236 0.02315 64 4PX 0.00000 0.00000 0.00000 0.00162 65 4PY 0.00000 0.00000 0.00000 0.00000 0.00067 66 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00000 67 5 H 1S -0.00000 -0.00020 -0.00022 -0.00000 -0.00000 68 2S -0.00020 -0.00239 -0.00119 -0.00000 -0.00010 69 3S -0.00022 -0.00119 -0.00109 -0.00000 -0.00013 70 4PX -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 71 4PY -0.00000 -0.00010 -0.00013 0.00000 0.00001 72 4PZ 0.00000 0.00000 0.00000 -0.00000 0.00000 73 6 H 1S 0.00000 0.00001 0.00043 0.00000 -0.00000 74 2S 0.00001 0.00029 0.00220 0.00000 -0.00001 75 3S 0.00043 0.00220 0.00265 0.00004 -0.00003 76 4PX 0.00000 0.00000 0.00004 0.00000 -0.00000 77 4PY -0.00000 -0.00001 -0.00003 -0.00000 0.00000 78 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00000 66 67 68 69 70 66 4PZ 0.00135 67 5 H 1S -0.00000 0.08362 68 2S -0.00000 0.07977 0.15585 69 3S -0.00000 0.00780 0.02236 0.02315 70 4PX -0.00000 0.00000 0.00000 0.00000 0.00162 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 -0.00124 -0.00489 0.00013 74 2S -0.00000 -0.00124 -0.00682 -0.01758 0.00063 75 3S -0.00000 -0.00489 -0.01758 -0.00411 -0.00051 76 4PX -0.00000 0.00013 0.00063 -0.00051 0.00019 77 4PY 0.00000 -0.00000 -0.00000 -0.00000 0.00000 78 4PZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 71 72 73 74 75 71 4PY 0.00067 72 4PZ -0.00000 0.00135 73 6 H 1S 0.00000 0.00000 0.08362 74 2S 0.00000 0.00000 0.07977 0.15585 75 3S 0.00000 0.00000 0.00780 0.02236 0.02315 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 0.00000 0.00000 0.00000 0.00000 76 77 78 76 4PX 0.00162 77 4PY 0.00000 0.00067 78 4PZ 0.00000 -0.00000 0.00135 Gross orbital populations: 1 1 1 N 1S 1.09477 2 2S 0.89635 3 2PX 0.24860 4 2PY 0.20511 5 2PZ 0.32395 6 3S 0.89099 7 3PX 0.54630 8 3PY 0.49073 9 3PZ 0.67289 10 4S 0.66618 11 4PX 0.32399 12 4PY 0.29042 13 4PZ 0.56620 14 5S -0.01364 15 5PX 0.00735 16 5PY 0.03232 17 5PZ 0.12612 18 6D 0 0.00054 19 6D+1 0.00235 20 6D-1 0.00101 21 6D+2 0.00188 22 6D-2 0.00074 23 7D 0 0.00537 24 7D+1 0.00940 25 7D-1 0.01477 26 7D+2 0.01143 27 7D-2 0.00689 28 2 N 1S 1.09477 29 2S 0.89635 30 2PX 0.24860 31 2PY 0.20511 32 2PZ 0.32395 33 3S 0.89099 34 3PX 0.54630 35 3PY 0.49073 36 3PZ 0.67289 37 4S 0.66618 38 4PX 0.32399 39 4PY 0.29042 40 4PZ 0.56620 41 5S -0.01364 42 5PX 0.00735 43 5PY 0.03232 44 5PZ 0.12612 45 6D 0 0.00054 46 6D+1 0.00235 47 6D-1 0.00101 48 6D+2 0.00188 49 6D-2 0.00074 50 7D 0 0.00537 51 7D+1 0.00940 52 7D-1 0.01477 53 7D+2 0.01143 54 7D-2 0.00689 55 3 H 1S 0.27974 56 2S 0.43639 57 3S 0.02955 58 4PX 0.01732 59 4PY 0.00883 60 4PZ 0.01665 61 4 H 1S 0.27974 62 2S 0.43639 63 3S 0.02955 64 4PX 0.01732 65 4PY 0.00883 66 4PZ 0.01665 67 5 H 1S 0.27974 68 2S 0.43639 69 3S 0.02955 70 4PX 0.01732 71 4PY 0.00883 72 4PZ 0.01665 73 6 H 1S 0.27974 74 2S 0.43639 75 3S 0.02955 76 4PX 0.01732 77 4PY 0.00883 78 4PZ 0.01665 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.118033 -0.412938 -0.071477 -0.071477 0.430446 0.430446 2 N -0.412938 7.118033 0.430446 0.430446 -0.071477 -0.071477 3 H -0.071477 0.430446 0.486101 -0.057680 0.008241 -0.007149 4 H -0.071477 0.430446 -0.057680 0.486101 -0.007149 0.008241 5 H 0.430446 -0.071477 0.008241 -0.007149 0.486101 -0.057680 6 H 0.430446 -0.071477 -0.007149 0.008241 -0.057680 0.486101 Mulliken charges: 1 1 N -0.423034 2 N -0.423034 3 H 0.211517 4 H 0.211517 5 H 0.211517 6 H 0.211517 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): = 85.8436 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= 3.1139 Tot= 3.1139 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.7405 YY= -13.7494 ZZ= -15.9016 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7233 YY= -0.2856 ZZ= -2.4377 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 2.7517 XYY= 0.0000 XXY= 0.0000 XXZ= 2.1705 XZZ= 0.0000 YZZ= -0.0000 YYZ= 5.2409 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -18.7040 YYYY= -70.3434 ZZZZ= -23.8152 XXXY= 0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -12.0862 XXZZ= -6.7107 YYZZ= -18.0592 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 4.089878340179D+01 E-N=-3.434679620289D+02 KE= 1.114688568478D+02 Symmetry A1 KE= 5.418243582603D+01 Symmetry A2 KE= 2.970257432667D+00 Symmetry B1 KE= 2.546599965570D+00 Symmetry B2 KE= 5.176956362356D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.327446 22.055241 2 (B2)--O -14.327343 22.056478 3 (A1)--O -0.948612 1.868649 4 (B2)--O -0.761919 1.948581 5 (B1)--O -0.530431 1.273300 6 (A1)--O -0.481640 1.577642 7 (A2)--O -0.422455 1.485129 8 (A1)--O -0.331832 1.589686 9 (B2)--O -0.216709 1.879722 10 (A1)--V 0.005631 0.578280 11 (B2)--V 0.027676 0.686384 12 (B1)--V 0.064801 0.641203 13 (A1)--V 0.107050 0.422495 14 (A1)--V 0.120920 0.386860 15 (A2)--V 0.121985 0.493443 16 (B2)--V 0.126017 0.524848 17 (B1)--V 0.130028 0.420338 18 (B2)--V 0.188804 2.094633 19 (A1)--V 0.192238 0.581228 20 (B2)--V 0.209043 0.904810 21 (A2)--V 0.221793 0.778660 22 (B2)--V 0.281814 0.713273 23 (B1)--V 0.449808 1.147130 24 (A2)--V 0.553357 1.358623 25 (A1)--V 0.555970 1.179873 26 (B2)--V 0.616636 1.625910 27 (B1)--V 0.692946 2.064284 28 (A1)--V 0.702062 2.141955 29 (B2)--V 0.719924 2.057163 30 (A2)--V 0.721151 1.884030 31 (A1)--V 0.741068 1.928797 32 (B2)--V 0.785780 2.099683 33 (B1)--V 0.812914 1.529089 34 (A1)--V 0.852913 1.674462 35 (A1)--V 0.896285 2.356323 36 (B2)--V 1.094671 2.234013 37 (A1)--V 1.106569 1.886435 38 (A2)--V 1.289539 2.029220 39 (B1)--V 1.318318 1.988329 40 (B2)--V 1.358411 2.602239 41 (B2)--V 1.456663 2.251060 42 (A2)--V 1.547522 2.297325 43 (A1)--V 1.589121 3.041902 44 (B1)--V 1.615199 2.270607 45 (A2)--V 1.664135 2.327266 46 (B2)--V 1.813636 2.993399 47 (A1)--V 1.866519 2.506995 48 (B1)--V 1.891579 2.653702 49 (B2)--V 2.078195 2.827455 50 (A1)--V 2.095019 2.821740 51 (A2)--V 2.188709 3.036575 52 (B2)--V 2.346199 3.130149 53 (B1)--V 2.405821 4.554391 54 (A1)--V 2.471461 4.731130 55 (B2)--V 2.500350 4.508594 56 (A2)--V 2.534604 4.040617 57 (B1)--V 2.580509 3.747305 58 (A1)--V 2.654179 4.191855 59 (A2)--V 2.760640 4.572444 60 (B2)--V 2.902909 4.365127 61 (A1)--V 3.682544 8.866149 62 (A1)--V 4.052333 8.892993 63 (B2)--V 4.157466 8.936202 64 (B1)--V 4.406625 8.762967 65 (A2)--V 4.686582 8.457062 66 (A1)--V 4.771161 7.277876 67 (B1)--V 4.869776 7.366539 68 (B2)--V 4.898636 8.030698 69 (A1)--V 4.932445 7.377415 70 (B2)--V 4.960427 7.391575 71 (B2)--V 5.022436 8.072890 72 (B1)--V 5.155985 7.861874 73 (A1)--V 5.185312 7.616897 74 (A2)--V 5.204177 7.642455 75 (B2)--V 5.261016 9.015400 76 (A2)--V 5.337169 8.650374 77 (B2)--V 35.502054 88.986975 78 (A1)--V 35.584408 89.039030 Total kinetic energy from orbitals= 1.114688568478D+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 0 TS C2v 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) 1.99957 -14.17321 2 N 1 S Val( 2S) 1.46916 -0.60310 3 N 1 S Ryd( 3S) 0.00280 0.63597 4 N 1 S Ryd( 4S) 0.00048 1.15537 5 N 1 S Ryd( 5S) 0.00000 35.05072 6 N 1 px Val( 2p) 1.32888 -0.18659 7 N 1 px Ryd( 3p) 0.00238 0.46387 8 N 1 px Ryd( 4p) 0.00000 1.05886 9 N 1 px Ryd( 5p) 0.00000 3.77544 10 N 1 py Val( 2p) 1.08957 -0.18352 11 N 1 py Ryd( 3p) 0.00510 0.42767 12 N 1 py Ryd( 4p) 0.00007 1.01213 13 N 1 py Ryd( 5p) 0.00003 3.79564 14 N 1 pz Val( 2p) 1.74349 -0.22275 15 N 1 pz Ryd( 3p) 0.01006 0.41110 16 N 1 pz Ryd( 4p) 0.00031 1.00710 17 N 1 pz Ryd( 5p) 0.00003 3.51529 18 N 1 dxy Ryd( 3d) 0.00022 1.35767 19 N 1 dxy Ryd( 4d) 0.00007 4.86447 20 N 1 dxz Ryd( 3d) 0.00525 1.58710 21 N 1 dxz Ryd( 4d) 0.00003 4.96003 22 N 1 dyz Ryd( 3d) 0.00245 1.33935 23 N 1 dyz Ryd( 4d) 0.00004 4.82716 24 N 1 dx2y2 Ryd( 3d) 0.00236 1.61116 25 N 1 dx2y2 Ryd( 4d) 0.00008 4.99330 26 N 1 dz2 Ryd( 3d) 0.00580 1.23690 27 N 1 dz2 Ryd( 4d) 0.00010 4.76475 28 N 2 S Cor( 1S) 1.99957 -14.17321 29 N 2 S Val( 2S) 1.46916 -0.60310 30 N 2 S Ryd( 3S) 0.00280 0.63597 31 N 2 S Ryd( 4S) 0.00048 1.15537 32 N 2 S Ryd( 5S) 0.00000 35.05072 33 N 2 px Val( 2p) 1.32888 -0.18659 34 N 2 px Ryd( 3p) 0.00238 0.46387 35 N 2 px Ryd( 4p) 0.00000 1.05886 36 N 2 px Ryd( 5p) 0.00000 3.77544 37 N 2 py Val( 2p) 1.08957 -0.18352 38 N 2 py Ryd( 3p) 0.00510 0.42767 39 N 2 py Ryd( 4p) 0.00007 1.01213 40 N 2 py Ryd( 5p) 0.00003 3.79564 41 N 2 pz Val( 2p) 1.74349 -0.22275 42 N 2 pz Ryd( 3p) 0.01006 0.41110 43 N 2 pz Ryd( 4p) 0.00031 1.00710 44 N 2 pz Ryd( 5p) 0.00003 3.51529 45 N 2 dxy Ryd( 3d) 0.00022 1.35767 46 N 2 dxy Ryd( 4d) 0.00007 4.86447 47 N 2 dxz Ryd( 3d) 0.00525 1.58710 48 N 2 dxz Ryd( 4d) 0.00003 4.96003 49 N 2 dyz Ryd( 3d) 0.00245 1.33935 50 N 2 dyz Ryd( 4d) 0.00004 4.82716 51 N 2 dx2y2 Ryd( 3d) 0.00236 1.61116 52 N 2 dx2y2 Ryd( 4d) 0.00008 4.99330 53 N 2 dz2 Ryd( 3d) 0.00580 1.23690 54 N 2 dz2 Ryd( 4d) 0.00010 4.76475 55 H 3 S Val( 1S) 0.66360 0.06042 56 H 3 S Ryd( 2S) 0.00120 0.48315 57 H 3 S Ryd( 3S) 0.00017 2.34077 58 H 3 px Ryd( 2p) 0.00021 2.49112 59 H 3 py Ryd( 2p) 0.00021 2.10699 60 H 3 pz Ryd( 2p) 0.00046 2.11444 61 H 4 S Val( 1S) 0.66360 0.06042 62 H 4 S Ryd( 2S) 0.00120 0.48315 63 H 4 S Ryd( 3S) 0.00017 2.34077 64 H 4 px Ryd( 2p) 0.00021 2.49112 65 H 4 py Ryd( 2p) 0.00021 2.10699 66 H 4 pz Ryd( 2p) 0.00046 2.11444 67 H 5 S Val( 1S) 0.66360 0.06042 68 H 5 S Ryd( 2S) 0.00120 0.48315 69 H 5 S Ryd( 3S) 0.00017 2.34077 70 H 5 px Ryd( 2p) 0.00021 2.49112 71 H 5 py Ryd( 2p) 0.00021 2.10699 72 H 5 pz Ryd( 2p) 0.00046 2.11444 73 H 6 S Val( 1S) 0.66360 0.06042 74 H 6 S Ryd( 2S) 0.00120 0.48315 75 H 6 S Ryd( 3S) 0.00017 2.34077 76 H 6 px Ryd( 2p) 0.00021 2.49112 77 H 6 py Ryd( 2p) 0.00021 2.10699 78 H 6 pz Ryd( 2p) 0.00046 2.11444 WARNING: Population inversion found on atom N 1 Population inversion found on atom N 2 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.66831 1.99957 5.63110 0.03765 7.66831 N 2 -0.66831 1.99957 5.63110 0.03765 7.66831 H 3 0.33416 0.00000 0.66360 0.00225 0.66584 H 4 0.33416 0.00000 0.66360 0.00225 0.66584 H 5 0.33416 0.00000 0.66360 0.00225 0.66584 H 6 0.33416 0.00000 0.66360 0.00225 0.66584 ======================================================================= * Total * 0.00000 3.99913 13.91658 0.08429 18.00000 Natural Population -------------------------------------------------------- Core 3.99913 ( 99.9783% of 4) Valence 13.91658 ( 99.4041% of 14) Natural Minimal Basis 17.91571 ( 99.5317% of 18) Natural Rydberg Basis 0.08429 ( 0.4683% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.47)2p( 4.16)3p( 0.02)3d( 0.02) N 2 [core]2S( 1.47)2p( 4.16)3p( 0.02)3d( 0.02) 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 17.95247 0.04753 2 5 0 2 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99913 ( 99.978% of 4) Valence Lewis 13.95334 ( 99.667% of 14) ================== ============================ Total Lewis 17.95247 ( 99.736% of 18) ----------------------------------------------------- Valence non-Lewis 0.02848 ( 0.158% of 18) Rydberg non-Lewis 0.01905 ( 0.106% of 18) ================== ============================ Total non-Lewis 0.04753 ( 0.264% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99722) BD ( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 23.87%)p 3.18( 75.85%)d 0.01( 0.28%) -0.0001 -0.4862 0.0473 -0.0040 0.0001 0.0000 -0.0000 -0.0000 0.0000 0.8689 -0.0523 -0.0024 0.0021 -0.0142 -0.0197 0.0126 -0.0015 0.0000 0.0000 0.0000 0.0000 0.0226 -0.0004 0.0331 0.0050 0.0341 -0.0006 ( 50.00%) 0.7071* N 2 s( 23.87%)p 3.18( 75.85%)d 0.01( 0.28%) -0.0001 -0.4862 0.0473 -0.0040 0.0001 -0.0000 0.0000 0.0000 -0.0000 -0.8689 0.0523 0.0024 -0.0021 -0.0142 -0.0197 0.0126 -0.0015 0.0000 0.0000 -0.0000 -0.0000 -0.0226 0.0004 0.0331 0.0050 0.0341 -0.0006 2. (1.99516) BD ( 1) N 1 - H 5 ( 66.94%) 0.8182* N 1 s( 24.17%)p 3.13( 75.55%)d 0.01( 0.28%) -0.0000 0.4915 0.0139 0.0030 -0.0003 -0.7053 0.0231 0.0009 -0.0010 0.2782 -0.0239 0.0022 -0.0006 0.4236 0.0014 -0.0041 -0.0016 -0.0021 -0.0042 -0.0442 -0.0031 0.0172 0.0005 0.0183 0.0032 0.0128 -0.0012 ( 33.06%) 0.5750* H 5 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0031 0.0003 0.0141 -0.0071 -0.0125 3. (1.99516) BD ( 1) N 1 - H 6 ( 66.94%) 0.8182* N 1 s( 24.17%)p 3.13( 75.55%)d 0.01( 0.28%) -0.0000 0.4915 0.0139 0.0030 -0.0003 0.7053 -0.0231 -0.0009 0.0010 0.2782 -0.0239 0.0022 -0.0006 0.4236 0.0014 -0.0041 -0.0016 0.0021 0.0042 0.0442 0.0031 0.0172 0.0005 0.0183 0.0032 0.0128 -0.0012 ( 33.06%) 0.5750* H 6 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0031 0.0003 -0.0141 -0.0071 -0.0125 4. (1.99516) BD ( 1) N 2 - H 3 ( 66.94%) 0.8182* N 2 s( 24.17%)p 3.13( 75.55%)d 0.01( 0.28%) -0.0000 0.4915 0.0139 0.0030 -0.0003 0.7053 -0.0231 -0.0009 0.0010 -0.2782 0.0239 -0.0022 0.0006 0.4236 0.0014 -0.0041 -0.0016 -0.0021 -0.0042 0.0442 0.0031 -0.0172 -0.0005 0.0183 0.0032 0.0128 -0.0012 ( 33.06%) 0.5750* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0031 0.0003 -0.0141 0.0071 -0.0125 5. (1.99516) BD ( 1) N 2 - H 4 ( 66.94%) 0.8182* N 2 s( 24.17%)p 3.13( 75.55%)d 0.01( 0.28%) -0.0000 0.4915 0.0139 0.0030 -0.0003 -0.7053 0.0231 0.0009 -0.0010 -0.2782 0.0239 -0.0022 0.0006 0.4236 0.0014 -0.0041 -0.0016 0.0021 0.0042 -0.0442 -0.0031 -0.0172 -0.0005 0.0183 0.0032 0.0128 -0.0012 ( 33.06%) 0.5750* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0031 0.0003 0.0141 0.0071 -0.0125 6. (1.99956) CR ( 1) N 1 s(100.00%) 1.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 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. (1.99956) 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 -0.0000 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. (1.98774) LP ( 1) N 1 s( 27.86%)p 2.58( 71.88%)d 0.01( 0.26%) 0.0000 0.5278 0.0058 -0.0051 0.0004 -0.0000 0.0000 0.0000 -0.0000 0.2830 0.0215 0.0006 -0.0009 -0.7967 -0.0583 -0.0043 0.0006 -0.0000 -0.0000 -0.0000 -0.0000 0.0176 -0.0013 0.0114 -0.0022 -0.0459 0.0067 9. (1.98774) LP ( 1) N 2 s( 27.86%)p 2.58( 71.88%)d 0.01( 0.26%) 0.0000 0.5278 0.0058 -0.0051 0.0004 0.0000 -0.0000 -0.0000 0.0000 -0.2830 -0.0215 -0.0006 0.0009 -0.7967 -0.0583 -0.0043 0.0006 -0.0000 -0.0000 0.0000 0.0000 -0.0176 0.0013 0.0114 -0.0022 -0.0459 0.0067 10. (0.00332) RY*( 1) N 1 s( 0.35%)p99.99( 84.61%)d43.12( 15.04%) 0.0000 0.0136 0.0566 0.0096 0.0017 -0.0000 0.0000 0.0000 -0.0000 0.0249 -0.0315 0.0114 0.0092 -0.0422 0.9145 -0.0445 0.0651 -0.0000 -0.0000 -0.0000 -0.0000 0.3044 0.1004 -0.1932 0.0814 -0.0589 0.0128 11. (0.00113) RY*( 2) N 1 s( 0.00%)p 1.00( 78.21%)d 0.28( 21.79%) -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0318 0.8817 -0.0433 0.0425 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.4275 0.1372 -0.0891 0.0917 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 12. (0.00094) RY*( 3) N 1 s( 45.49%)p 0.39( 17.52%)d 0.81( 36.98%) -0.0000 -0.0038 0.2137 0.6396 0.0108 -0.0000 0.0000 0.0000 -0.0000 -0.0484 -0.1872 0.1883 0.1523 -0.0099 -0.2097 0.1849 0.0304 -0.0000 -0.0000 -0.0000 -0.0000 0.5802 -0.0193 -0.0484 -0.0393 0.1478 -0.0838 13. (0.00009) RY*( 4) N 1 s( 22.49%)p 3.01( 67.79%)d 0.43( 9.71%) 14. (0.00004) RY*( 5) N 1 s( 0.84%)p50.86( 42.54%)d67.68( 56.62%) 15. (0.00000) RY*( 6) N 1 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 16. (0.00000) RY*( 7) N 1 s( 19.39%)p 1.00( 19.38%)d 3.16( 61.24%) 17. (0.00000) RY*( 8) N 1 s( 7.97%)p 9.86( 78.64%)d 1.68( 13.39%) 18. (0.00000) RY*( 9) N 1 s( 5.26%)p18.00( 94.65%)d 0.02( 0.09%) 19. (0.00000) RY*(10) N 1 s( 99.98%)p 0.00( 0.01%)d 0.00( 0.01%) 20. (0.00000) RY*(11) N 1 s( 0.42%)p99.99( 60.05%)d94.15( 39.53%) 21. (0.00000) RY*(12) N 1 s( 0.20%)p99.99( 98.89%)d 4.56( 0.91%) 22. (0.00000) RY*(13) N 1 s( 0.00%)p 1.00( 19.02%)d 4.26( 80.98%) 23. (0.00000) RY*(14) N 1 s( 0.00%)p 1.00( 1.56%)d63.05( 98.44%) 24. (0.00000) RY*(15) N 1 s( 0.00%)p 1.00( 1.02%)d96.84( 98.98%) 25. (0.00000) RY*(16) N 1 s( 0.00%)p 1.00( 0.67%)d99.99( 99.33%) 26. (0.00000) RY*(17) N 1 s( 80.22%)p 0.23( 18.43%)d 0.02( 1.35%) 27. (0.00000) RY*(18) N 1 s( 0.01%)p 1.00( 1.15%)d85.69( 98.84%) 28. (0.00000) RY*(19) N 1 s( 14.19%)p 1.13( 16.02%)d 4.92( 69.78%) 29. (0.00000) RY*(20) N 1 s( 2.72%)p 0.11( 0.29%)d35.61( 96.99%) 30. (0.00000) RY*(21) N 1 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 31. (0.00000) RY*(22) N 1 s( 0.38%)p 2.10( 0.80%)d99.99( 98.82%) 32. (0.00332) RY*( 1) N 2 s( 0.35%)p99.99( 84.61%)d43.12( 15.04%) 0.0000 0.0136 0.0566 0.0096 0.0017 0.0000 -0.0000 -0.0000 0.0000 -0.0249 0.0315 -0.0114 -0.0092 -0.0422 0.9145 -0.0445 0.0651 -0.0000 -0.0000 0.0000 0.0000 -0.3044 -0.1004 -0.1932 0.0814 -0.0589 0.0128 33. (0.00113) RY*( 2) N 2 s( 0.00%)p 1.00( 78.21%)d 0.28( 21.79%) 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0318 0.8817 -0.0433 0.0425 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.4275 -0.1372 -0.0891 0.0917 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 34. (0.00094) RY*( 3) N 2 s( 45.49%)p 0.39( 17.52%)d 0.81( 36.98%) -0.0000 -0.0038 0.2137 0.6396 0.0108 0.0000 -0.0000 -0.0000 0.0000 0.0484 0.1872 -0.1883 -0.1523 -0.0099 -0.2097 0.1849 0.0304 -0.0000 -0.0000 0.0000 0.0000 -0.5802 0.0193 -0.0484 -0.0393 0.1478 -0.0838 35. (0.00009) RY*( 4) N 2 s( 22.49%)p 3.01( 67.79%)d 0.43( 9.71%) 36. (0.00004) RY*( 5) N 2 s( 0.84%)p50.86( 42.54%)d67.68( 56.62%) 37. (0.00000) RY*( 6) N 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 38. (0.00000) RY*( 7) N 2 s( 19.39%)p 1.00( 19.38%)d 3.16( 61.24%) 39. (0.00000) RY*( 8) N 2 s( 7.97%)p 9.86( 78.64%)d 1.68( 13.39%) 40. (0.00000) RY*( 9) N 2 s( 5.26%)p18.00( 94.65%)d 0.02( 0.09%) 41. (0.00000) RY*(10) N 2 s( 99.98%)p 0.00( 0.01%)d 0.00( 0.01%) 42. (0.00000) RY*(11) N 2 s( 0.42%)p99.99( 60.05%)d94.15( 39.53%) 43. (0.00000) RY*(12) N 2 s( 0.20%)p99.99( 98.89%)d 4.56( 0.91%) 44. (0.00000) RY*(13) N 2 s( 0.00%)p 1.00( 19.02%)d 4.26( 80.98%) 45. (0.00000) RY*(14) N 2 s( 0.00%)p 1.00( 1.56%)d63.05( 98.44%) 46. (0.00000) RY*(15) N 2 s( 0.00%)p 1.00( 1.02%)d96.84( 98.98%) 47. (0.00000) RY*(16) N 2 s( 0.00%)p 1.00( 0.67%)d99.99( 99.33%) 48. (0.00000) RY*(17) N 2 s( 80.22%)p 0.23( 18.43%)d 0.02( 1.35%) 49. (0.00000) RY*(18) N 2 s( 0.01%)p 1.00( 1.15%)d85.69( 98.84%) 50. (0.00000) RY*(19) N 2 s( 14.19%)p 1.13( 16.02%)d 4.92( 69.78%) 51. (0.00000) RY*(20) N 2 s( 2.72%)p 0.11( 0.29%)d35.61( 96.99%) 52. (0.00000) RY*(21) N 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 53. (0.00000) RY*(22) N 2 s( 0.38%)p 2.10( 0.80%)d99.99( 98.82%) 54. (0.00130) RY*( 1) H 3 s( 92.18%)p 0.08( 7.82%) 0.0072 0.9601 -0.0014 0.0237 -0.1875 0.2062 55. (0.00044) RY*( 2) H 3 s( 15.45%)p 5.47( 84.55%) 0.0032 -0.0822 0.3844 -0.2386 0.4114 0.7870 56. (0.00018) RY*( 3) H 3 s( 44.14%)p 1.27( 55.86%) -0.0017 0.1654 0.6435 0.4360 0.4545 -0.4024 57. (0.00006) RY*( 4) H 3 s( 44.44%)p 1.25( 55.56%) 58. (0.00001) RY*( 5) H 3 s( 3.83%)p25.11( 96.17%) 59. (0.00130) RY*( 1) H 4 s( 92.18%)p 0.08( 7.82%) 0.0072 0.9601 -0.0014 -0.0237 -0.1875 0.2062 60. (0.00044) RY*( 2) H 4 s( 15.45%)p 5.47( 84.55%) 0.0032 -0.0822 0.3844 0.2386 0.4114 0.7870 61. (0.00018) RY*( 3) H 4 s( 44.14%)p 1.27( 55.86%) -0.0017 0.1654 0.6435 -0.4360 0.4545 -0.4024 62. (0.00006) RY*( 4) H 4 s( 44.44%)p 1.25( 55.56%) 63. (0.00001) RY*( 5) H 4 s( 3.83%)p25.11( 96.17%) 64. (0.00130) RY*( 1) H 5 s( 92.18%)p 0.08( 7.82%) 0.0072 0.9601 -0.0014 -0.0237 0.1875 0.2062 65. (0.00044) RY*( 2) H 5 s( 15.45%)p 5.47( 84.55%) 0.0032 -0.0822 0.3844 0.2386 -0.4114 0.7870 66. (0.00018) RY*( 3) H 5 s( 44.14%)p 1.27( 55.86%) -0.0017 0.1654 0.6435 -0.4360 -0.4545 -0.4024 67. (0.00006) RY*( 4) H 5 s( 44.44%)p 1.25( 55.56%) 68. (0.00001) RY*( 5) H 5 s( 3.83%)p25.11( 96.17%) 69. (0.00130) RY*( 1) H 6 s( 92.18%)p 0.08( 7.82%) 0.0072 0.9601 -0.0014 0.0237 0.1875 0.2062 70. (0.00044) RY*( 2) H 6 s( 15.45%)p 5.47( 84.55%) 0.0032 -0.0822 0.3844 -0.2386 -0.4114 0.7870 71. (0.00018) RY*( 3) H 6 s( 44.14%)p 1.27( 55.86%) -0.0017 0.1654 0.6435 0.4360 -0.4545 -0.4024 72. (0.00006) RY*( 4) H 6 s( 44.44%)p 1.25( 55.56%) 73. (0.00001) RY*( 5) H 6 s( 3.83%)p25.11( 96.17%) 74. (0.00305) BD*( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 23.87%)p 3.18( 75.85%)d 0.01( 0.28%) -0.0001 -0.4862 0.0473 -0.0040 0.0001 0.0000 -0.0000 -0.0000 0.0000 0.8689 -0.0523 -0.0024 0.0021 -0.0142 -0.0197 0.0126 -0.0015 0.0000 0.0000 0.0000 0.0000 0.0226 -0.0004 0.0331 0.0050 0.0341 -0.0006 ( 50.00%) -0.7071* N 2 s( 23.87%)p 3.18( 75.85%)d 0.01( 0.28%) -0.0001 -0.4862 0.0473 -0.0040 0.0001 -0.0000 0.0000 0.0000 -0.0000 -0.8689 0.0523 0.0024 -0.0021 -0.0142 -0.0197 0.0126 -0.0015 0.0000 0.0000 -0.0000 -0.0000 -0.0226 0.0004 0.0331 0.0050 0.0341 -0.0006 75. (0.00636) BD*( 1) N 1 - H 5 ( 33.06%) 0.5750* N 1 s( 24.17%)p 3.13( 75.55%)d 0.01( 0.28%) 0.0000 -0.4915 -0.0139 -0.0030 0.0003 0.7053 -0.0231 -0.0009 0.0010 -0.2782 0.0239 -0.0022 0.0006 -0.4236 -0.0014 0.0041 0.0016 0.0021 0.0042 0.0442 0.0031 -0.0172 -0.0005 -0.0183 -0.0032 -0.0128 0.0012 ( 66.94%) -0.8182* H 5 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0031 -0.0003 -0.0141 0.0071 0.0125 76. (0.00636) BD*( 1) N 1 - H 6 ( 33.06%) 0.5750* N 1 s( 24.17%)p 3.13( 75.55%)d 0.01( 0.28%) 0.0000 -0.4915 -0.0139 -0.0030 0.0003 -0.7053 0.0231 0.0009 -0.0010 -0.2782 0.0239 -0.0022 0.0006 -0.4236 -0.0014 0.0041 0.0016 -0.0021 -0.0042 -0.0442 -0.0031 -0.0172 -0.0005 -0.0183 -0.0032 -0.0128 0.0012 ( 66.94%) -0.8182* H 6 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0031 -0.0003 0.0141 0.0071 0.0125 77. (0.00636) BD*( 1) N 2 - H 3 ( 33.06%) 0.5750* N 2 s( 24.17%)p 3.13( 75.55%)d 0.01( 0.28%) 0.0000 -0.4915 -0.0139 -0.0030 0.0003 -0.7053 0.0231 0.0009 -0.0010 0.2782 -0.0239 0.0022 -0.0006 -0.4236 -0.0014 0.0041 0.0016 0.0021 0.0042 -0.0442 -0.0031 0.0172 0.0005 -0.0183 -0.0032 -0.0128 0.0012 ( 66.94%) -0.8182* H 3 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0031 -0.0003 0.0141 -0.0071 0.0125 78. (0.00636) BD*( 1) N 2 - H 4 ( 33.06%) 0.5750* N 2 s( 24.17%)p 3.13( 75.55%)d 0.01( 0.28%) 0.0000 -0.4915 -0.0139 -0.0030 0.0003 0.7053 -0.0231 -0.0009 0.0010 0.2782 -0.0239 0.0022 -0.0006 -0.4236 -0.0014 0.0041 0.0016 -0.0021 -0.0042 0.0442 0.0031 0.0172 0.0005 -0.0183 -0.0032 -0.0128 0.0012 ( 66.94%) -0.8182* H 4 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0031 -0.0003 -0.0141 -0.0071 0.0125 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 90.0 270.0 88.4 270.0 1.6 88.4 90.0 1.6 2. BD ( 1) N 1 - H 5 58.5 158.3 60.1 159.4 1.9 -- -- -- 3. BD ( 1) N 1 - H 6 58.5 21.7 60.1 20.6 1.9 -- -- -- 4. BD ( 1) N 2 - H 3 58.5 338.3 60.1 339.4 1.9 -- -- -- 5. BD ( 1) N 2 - H 4 58.5 201.7 60.1 200.6 1.9 -- -- -- 8. LP ( 1) N 1 -- -- 160.5 90.0 -- -- -- -- 9. LP ( 1) N 2 -- -- 160.5 270.0 -- -- -- -- 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 5 / 74. BD*( 1) N 1 - N 2 0.78 0.86 0.023 2. BD ( 1) N 1 - H 5 / 77. BD*( 1) N 2 - H 3 0.51 1.04 0.021 2. BD ( 1) N 1 - H 5 / 78. BD*( 1) N 2 - H 4 0.54 1.04 0.021 3. BD ( 1) N 1 - H 6 / 74. BD*( 1) N 1 - N 2 0.78 0.86 0.023 3. BD ( 1) N 1 - H 6 / 77. BD*( 1) N 2 - H 3 0.54 1.04 0.021 3. BD ( 1) N 1 - H 6 / 78. BD*( 1) N 2 - H 4 0.51 1.04 0.021 4. BD ( 1) N 2 - H 3 / 74. BD*( 1) N 1 - N 2 0.78 0.86 0.023 4. BD ( 1) N 2 - H 3 / 75. BD*( 1) N 1 - H 5 0.51 1.04 0.021 4. BD ( 1) N 2 - H 3 / 76. BD*( 1) N 1 - H 6 0.54 1.04 0.021 5. BD ( 1) N 2 - H 4 / 74. BD*( 1) N 1 - N 2 0.78 0.86 0.023 5. BD ( 1) N 2 - H 4 / 75. BD*( 1) N 1 - H 5 0.54 1.04 0.021 5. BD ( 1) N 2 - H 4 / 76. BD*( 1) N 1 - H 6 0.51 1.04 0.021 6. CR ( 1) N 1 / 35. RY*( 4) N 2 0.84 15.00 0.100 6. CR ( 1) N 1 / 74. BD*( 1) N 1 - N 2 0.93 14.41 0.104 7. CR ( 1) N 2 / 13. RY*( 4) N 1 0.84 15.00 0.100 7. CR ( 1) N 2 / 74. BD*( 1) N 1 - N 2 0.93 14.41 0.104 8. LP ( 1) N 1 / 32. RY*( 1) N 2 0.95 1.03 0.028 8. LP ( 1) N 1 / 65. RY*( 2) H 5 0.62 2.30 0.034 8. LP ( 1) N 1 / 70. RY*( 2) H 6 0.62 2.30 0.034 8. LP ( 1) N 1 / 77. BD*( 1) N 2 - H 3 1.04 0.76 0.025 8. LP ( 1) N 1 / 78. BD*( 1) N 2 - H 4 1.04 0.76 0.025 9. LP ( 1) N 2 / 10. RY*( 1) N 1 0.95 1.03 0.028 9. LP ( 1) N 2 / 55. RY*( 2) H 3 0.62 2.30 0.034 9. LP ( 1) N 2 / 60. RY*( 2) H 4 0.62 2.30 0.034 9. LP ( 1) N 2 / 75. BD*( 1) N 1 - H 5 1.04 0.76 0.025 9. LP ( 1) N 2 / 76. BD*( 1) N 1 - H 6 1.04 0.76 0.025 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H4N2) 1. BD ( 1) N 1 - N 2 1.99722 -0.73975 2. BD ( 1) N 1 - H 5 1.99516 -0.63030 74(g),78(v),77(v) 3. BD ( 1) N 1 - H 6 1.99516 -0.63030 74(g),77(v),78(v) 4. BD ( 1) N 2 - H 3 1.99516 -0.63030 74(g),76(v),75(v) 5. BD ( 1) N 2 - H 4 1.99516 -0.63030 74(g),75(v),76(v) 6. CR ( 1) N 1 1.99956 -14.17312 74(g),35(v) 7. CR ( 1) N 2 1.99956 -14.17312 74(g),13(v) 8. LP ( 1) N 1 1.98774 -0.35676 77(v),78(v),32(v),65(v) 70(v) 9. LP ( 1) N 2 1.98774 -0.35676 75(v),76(v),10(v),55(v) 60(v) 10. RY*( 1) N 1 0.00332 0.66850 11. RY*( 2) N 1 0.00113 0.79485 12. RY*( 3) N 1 0.00094 1.12483 13. RY*( 4) N 1 0.00009 0.82385 14. RY*( 5) N 1 0.00004 1.22048 15. RY*( 6) N 1 0.00000 3.75058 16. RY*( 7) N 1 0.00000 1.61972 17. RY*( 8) N 1 0.00000 0.79947 18. RY*( 9) N 1 0.00000 3.62474 19. RY*( 10) N 1 0.00000 35.11965 20. RY*( 11) N 1 0.00000 1.04565 21. RY*( 12) N 1 0.00000 3.22935 22. RY*( 13) N 1 0.00000 1.21779 23. RY*( 14) N 1 0.00000 4.71666 24. RY*( 15) N 1 0.00000 1.60788 25. RY*( 16) N 1 0.00000 4.92963 26. RY*( 17) N 1 0.00000 0.68719 27. RY*( 18) N 1 0.00000 4.77207 28. RY*( 19) N 1 0.00000 1.41124 29. RY*( 20) N 1 0.00000 4.82197 30. RY*( 21) N 1 0.00000 1.04649 31. RY*( 22) N 1 0.00000 4.80642 32. RY*( 1) N 2 0.00332 0.66850 33. RY*( 2) N 2 0.00113 0.79485 34. RY*( 3) N 2 0.00094 1.12483 35. RY*( 4) N 2 0.00009 0.82385 36. RY*( 5) N 2 0.00004 1.22048 37. RY*( 6) N 2 0.00000 3.75058 38. RY*( 7) N 2 0.00000 1.61972 39. RY*( 8) N 2 0.00000 0.79947 40. RY*( 9) N 2 0.00000 3.62474 41. RY*( 10) N 2 0.00000 35.11965 42. RY*( 11) N 2 0.00000 1.04565 43. RY*( 12) N 2 0.00000 3.22935 44. RY*( 13) N 2 0.00000 1.21779 45. RY*( 14) N 2 0.00000 4.71666 46. RY*( 15) N 2 0.00000 1.60788 47. RY*( 16) N 2 0.00000 4.92963 48. RY*( 17) N 2 0.00000 0.68719 49. RY*( 18) N 2 0.00000 4.77207 50. RY*( 19) N 2 0.00000 1.41124 51. RY*( 20) N 2 0.00000 4.82197 52. RY*( 21) N 2 0.00000 1.04649 53. RY*( 22) N 2 0.00000 4.80642 54. RY*( 1) H 3 0.00130 0.70439 55. RY*( 2) H 3 0.00044 1.94784 56. RY*( 3) H 3 0.00018 2.07606 57. RY*( 4) H 3 0.00006 2.18031 58. RY*( 5) H 3 0.00001 2.62384 59. RY*( 1) H 4 0.00130 0.70439 60. RY*( 2) H 4 0.00044 1.94784 61. RY*( 3) H 4 0.00018 2.07606 62. RY*( 4) H 4 0.00006 2.18031 63. RY*( 5) H 4 0.00001 2.62384 64. RY*( 1) H 5 0.00130 0.70439 65. RY*( 2) H 5 0.00044 1.94784 66. RY*( 3) H 5 0.00018 2.07606 67. RY*( 4) H 5 0.00006 2.18031 68. RY*( 5) H 5 0.00001 2.62384 69. RY*( 1) H 6 0.00130 0.70439 70. RY*( 2) H 6 0.00044 1.94784 71. RY*( 3) H 6 0.00018 2.07606 72. RY*( 4) H 6 0.00006 2.18031 73. RY*( 5) H 6 0.00001 2.62384 74. BD*( 1) N 1 - N 2 0.00305 0.23339 75. BD*( 1) N 1 - H 5 0.00636 0.40770 76. BD*( 1) N 1 - H 6 0.00636 0.40770 77. BD*( 1) N 2 - H 3 0.00636 0.40770 78. BD*( 1) N 2 - H 4 0.00636 0.40770 ------------------------------- Total Lewis 17.95247 ( 99.7359%) Valence non-Lewis 0.02848 ( 0.1582%) Rydberg non-Lewis 0.01905 ( 0.1058%) ------------------------------- 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 0 TS C2v\\0,1\N\N,1,1.478888\H,2,1.0178384 77,1,108.3457423\H,2,1.017838477,1,108.3457423,3,113.154377,0\H,1,1.01 7838477,2,108.3457423,3,-113.154377,0\H,1,1.017838477,2,108.3457423,3, 0.,0\\Version=ES64L-G16RevC.01\State=1-A1\HF=-111.8986159\RMSD=3.171e- 09\Dipole=0.6747948,1.022494,0.\Quadrupole=0.8605602,-0.6482343,-0.212 3259,-1.7640186,0.,0.\PG=C02V [SGV(N2),X(H4)]\\@ The archive entry for this job was punched. WHAT, THEN, IS TIME? IF NO ONE ASKS ME, I KNOW WHAT IT IS. IF I WISH TO EXPLAIN WHAT IT IS TO HIM WHO ASKS ME, I DO NOT KNOW. -- ST. AUGUSTINE (FIFTH CENTURY) Job cpu time: 0 days 0 hours 1 minutes 11.0 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 07:42:07 2026.