Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/395649/Gau-82638.inp" -scrdir="/scratch/webmo-1704971/395649/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 82639. 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 TS3 -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N N 1 B1 H 2 B2 1 A1 H 1 B3 2 A2 3 D1 0 H 1 B4 2 A3 3 D2 0 H 1 B5 2 A4 3 D3 0 Variables: B1 1.6373 B2 1.02578 B3 1.01009 B4 1.01058 B5 1.10346 A1 99.8226 A2 108.36301 A3 115.78103 A4 57.54093 D1 -138.48931 D2 -8.80101 D3 103.52581 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 1.637295 3 1 0 1.010744 0.000000 1.812292 4 1 0 -0.717875 0.635361 -0.318216 5 1 0 0.899276 0.139232 -0.439535 6 1 0 -0.217762 -0.905248 0.592223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.637295 0.000000 3 H 2.075092 1.025782 0.000000 4 H 1.010093 2.177855 2.816180 0.000000 5 H 1.010581 2.267445 2.258879 1.695889 0.000000 6 H 1.103460 1.399668 1.953783 1.858087 1.844787 6 6 H 0.000000 Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.729371 0.003914 0.035773 2 7 0 -0.900306 -0.127025 -0.052227 3 1 0 -1.151360 0.864212 -0.133769 4 1 0 1.138293 -0.727134 -0.528709 5 1 0 1.106704 0.924115 -0.143458 6 1 0 0.102909 -0.199416 0.921112 --------------------------------------------------------------------- Rotational constants (GHZ): 141.2135664 21.1425314 20.1792278 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 82 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 39.4804971015 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+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= 8.02D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 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. Keep R1 ints in memory in canonical form, NReq=19242809. 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) = -111.806577439 A.U. after 13 cycles NFock= 13 Conv=0.50D-08 -V/T= 2.0038 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.37778 -14.28696 -0.95268 -0.73713 -0.55527 Alpha occ. eigenvalues -- -0.53682 -0.37358 -0.29723 -0.19893 Alpha virt. eigenvalues -- -0.00703 0.01883 0.05959 0.07021 0.10512 Alpha virt. eigenvalues -- 0.11808 0.12520 0.13619 0.15278 0.15573 Alpha virt. eigenvalues -- 0.19665 0.21500 0.25131 0.44633 0.46667 Alpha virt. eigenvalues -- 0.52183 0.58189 0.63821 0.64833 0.71858 Alpha virt. eigenvalues -- 0.76764 0.78965 0.81947 0.83418 0.87618 Alpha virt. eigenvalues -- 0.96554 1.06364 1.10836 1.23564 1.26662 Alpha virt. eigenvalues -- 1.31626 1.38687 1.43222 1.45292 1.48507 Alpha virt. eigenvalues -- 1.78145 1.82499 1.85096 1.90823 1.98188 Alpha virt. eigenvalues -- 2.03609 2.17721 2.22628 2.34932 2.43521 Alpha virt. eigenvalues -- 2.45865 2.52779 2.68386 2.77753 2.83602 Alpha virt. eigenvalues -- 2.98341 3.68767 3.94598 4.15311 4.37270 Alpha virt. eigenvalues -- 4.60899 4.78100 4.79540 4.85393 4.90960 Alpha virt. eigenvalues -- 4.98679 5.01958 5.04723 5.08880 5.17299 Alpha virt. eigenvalues -- 5.21013 5.46541 35.48150 35.56627 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.37778 -14.28696 -0.95268 -0.73713 -0.55527 1 1 N 1S 0.55738 -0.00016 -0.10316 0.05019 0.00440 2 2S 0.46571 -0.00016 -0.16226 0.07954 0.00719 3 2PX -0.00038 0.00003 -0.01627 -0.08585 0.06275 4 2PY 0.00011 0.00000 0.00159 -0.00788 0.19565 5 2PZ -0.00037 0.00004 -0.00358 0.03345 -0.04145 6 3S 0.01561 -0.00052 0.44943 -0.22846 -0.02239 7 3PX 0.00082 -0.00031 -0.03410 -0.12614 0.09256 8 3PY 0.00011 -0.00001 0.00149 -0.01093 0.27533 9 3PZ -0.00047 -0.00021 -0.00371 0.04560 -0.06021 10 4S -0.00472 0.00578 0.27513 -0.17605 -0.02896 11 4PX 0.00345 -0.00229 -0.01817 -0.07145 0.05427 12 4PY 0.00041 -0.00011 0.00373 -0.00378 0.16890 13 4PZ -0.00088 -0.00113 0.00888 0.02268 -0.04261 14 5S 0.00221 -0.01264 0.05216 -0.00556 -0.01480 15 5PX -0.00254 0.00345 0.00280 -0.00736 0.00486 16 5PY -0.00025 0.00033 0.00019 -0.00299 0.02634 17 5PZ 0.00040 0.00076 -0.00535 0.00639 -0.00257 18 6D 0 -0.00016 0.00001 -0.00205 -0.00022 -0.00401 19 6D+1 -0.00026 -0.00006 -0.00397 0.00213 0.00301 20 6D-1 0.00006 -0.00005 0.00093 -0.00145 -0.00463 21 6D+2 0.00002 0.00011 -0.00022 0.00631 -0.00462 22 6D-2 0.00007 0.00005 0.00109 -0.00032 0.00445 23 7D 0 0.00006 -0.00064 -0.00290 -0.00343 -0.00021 24 7D+1 -0.00092 0.00026 -0.00357 0.00394 0.00049 25 7D-1 0.00039 0.00036 -0.00245 -0.00148 0.00018 26 7D+2 -0.00175 -0.00008 0.01026 0.01259 -0.00409 27 7D-2 0.00006 -0.00009 0.00094 -0.00187 -0.00790 28 2 N 1S 0.00016 0.55739 -0.04733 -0.09448 -0.01240 29 2S 0.00011 0.46603 -0.07420 -0.14918 -0.01949 30 2PX -0.00009 0.00117 0.03377 0.00288 -0.04797 31 2PY -0.00004 0.00120 0.01497 0.04912 0.06421 32 2PZ -0.00006 0.00020 0.00666 0.00695 -0.02361 33 3S -0.00036 0.01481 0.20088 0.41956 0.05482 34 3PX 0.00055 -0.00043 0.05702 0.01100 -0.07189 35 3PY 0.00016 0.00098 0.02131 0.07024 0.09226 36 3PZ 0.00022 -0.00012 0.01040 0.01322 -0.03445 37 4S 0.00379 -0.00971 0.12730 0.31686 0.04869 38 4PX 0.00186 -0.00404 0.02903 0.01488 -0.03164 39 4PY 0.00064 0.00075 0.00558 0.02859 0.05355 40 4PZ -0.00009 -0.00059 0.00603 0.01267 -0.01857 41 5S -0.00573 0.01070 -0.00097 0.01814 0.00338 42 5PX -0.00197 0.00423 -0.00601 -0.00417 0.00138 43 5PY -0.00055 -0.00010 0.00336 0.00846 -0.00580 44 5PZ -0.00044 0.00003 0.00440 -0.00116 -0.00214 45 6D 0 0.00001 -0.00025 -0.00295 -0.00320 -0.00128 46 6D+1 0.00004 0.00012 0.00155 0.00146 -0.00212 47 6D-1 -0.00000 -0.00004 -0.00016 -0.00064 -0.00058 48 6D+2 0.00009 0.00011 0.00266 -0.00330 -0.00639 49 6D-2 0.00000 -0.00005 0.00030 -0.00154 0.00039 50 7D 0 -0.00040 0.00009 -0.00670 -0.00443 -0.00197 51 7D+1 0.00004 -0.00033 0.00320 0.00550 -0.00433 52 7D-1 -0.00003 -0.00009 0.00070 0.00098 -0.00037 53 7D+2 0.00019 -0.00189 0.01230 0.00175 -0.01171 54 7D-2 0.00005 -0.00066 0.00518 0.00136 0.00656 55 3 H 1S -0.00004 -0.00027 0.03505 0.10440 0.07092 56 2S -0.00096 -0.00233 0.03807 0.11381 0.08800 57 3S 0.00105 0.00074 -0.00936 -0.00389 0.03227 58 4PX -0.00009 -0.00021 0.00358 0.00619 0.00253 59 4PY 0.00012 0.00188 -0.00892 -0.02141 -0.00998 60 4PZ 0.00001 -0.00012 0.00103 0.00222 -0.00055 61 4 H 1S -0.00009 -0.00001 0.07293 -0.07501 -0.07790 62 2S -0.00365 -0.00167 0.08326 -0.07835 -0.10771 63 3S 0.00232 0.00196 -0.02314 -0.00124 -0.00463 64 4PX 0.00073 0.00029 -0.00918 0.00105 0.01060 65 4PY -0.00156 -0.00013 0.01472 -0.01293 -0.00296 66 4PZ -0.00117 -0.00020 0.01120 -0.00770 -0.01420 67 5 H 1S -0.00005 0.00005 0.07459 -0.07389 0.15923 68 2S -0.00375 -0.00149 0.08219 -0.07861 0.21375 69 3S 0.00241 0.00178 -0.02211 -0.00231 0.03998 70 4PX 0.00071 0.00038 -0.00908 0.00052 -0.00932 71 4PY 0.00192 0.00020 -0.01831 0.01452 -0.02282 72 4PZ -0.00035 -0.00011 0.00349 -0.00106 0.00362 73 6 H 1S 0.00041 0.00028 0.07768 0.02971 -0.08153 74 2S -0.00118 0.00102 0.07097 0.03193 -0.10894 75 3S 0.00168 0.00077 -0.01858 -0.00756 -0.00820 76 4PX -0.00047 -0.00040 0.00606 -0.01127 -0.00556 77 4PY -0.00023 -0.00002 0.00413 0.00179 0.00625 78 4PZ 0.00091 -0.00025 -0.01834 -0.00690 0.01722 6 7 8 9 10 O O O O V Eigenvalues -- -0.53682 -0.37358 -0.29723 -0.19893 -0.00703 1 1 N 1S -0.00764 -0.00239 0.01401 0.01600 0.05490 2 2S -0.01230 -0.00372 0.02271 0.02585 0.08973 3 2PX -0.08720 0.15037 0.08834 -0.00221 0.00917 4 2PY 0.10223 -0.05956 0.03763 0.01516 -0.01928 5 2PZ 0.15997 0.15251 0.00903 -0.11706 0.02272 6 3S 0.03539 0.01136 -0.06679 -0.07239 -0.26856 7 3PX -0.12491 0.23264 0.13454 -0.00302 0.01618 8 3PY 0.14204 -0.08470 0.05259 0.02173 -0.03143 9 3PZ 0.22829 0.22197 0.01376 -0.17097 0.04193 10 4S 0.05383 -0.00276 -0.13324 -0.21093 -0.87166 11 4PX -0.08567 0.22167 0.14554 0.00656 -0.13531 12 4PY 0.08328 -0.06276 0.00035 0.04854 -0.08574 13 4PZ 0.15651 0.19807 -0.00193 -0.18325 0.10641 14 5S 0.00769 -0.02134 -0.15315 -0.27231 0.62640 15 5PX -0.01166 0.03457 0.06910 0.05811 0.77357 16 5PY 0.01590 -0.00613 -0.00828 0.05016 0.22791 17 5PZ 0.02413 0.04862 -0.00449 -0.07961 -0.14301 18 6D 0 0.00063 0.00241 -0.00206 -0.00048 -0.00106 19 6D+1 -0.00166 -0.00420 -0.00048 -0.00490 0.00066 20 6D-1 -0.00654 0.00085 -0.00192 0.00092 0.00040 21 6D+2 0.00188 -0.00187 -0.00118 0.00006 0.00004 22 6D-2 0.00522 -0.00185 0.00504 -0.00105 0.00050 23 7D 0 -0.00006 0.00433 0.00237 0.00071 0.00009 24 7D+1 -0.00437 -0.00651 -0.00121 -0.02484 0.01015 25 7D-1 0.00020 0.00361 0.00483 -0.00341 -0.00808 26 7D+2 0.00306 -0.01544 -0.00451 0.00261 0.04451 27 7D-2 0.00054 -0.00826 0.01947 -0.00413 0.00205 28 2 N 1S 0.03223 0.00290 -0.05590 0.00525 -0.00204 29 2S 0.05115 0.00481 -0.08985 0.00847 -0.00407 30 2PX 0.05074 -0.12172 -0.06331 0.01289 0.10426 31 2PY -0.03186 0.07678 -0.20459 0.03124 0.00196 32 2PZ 0.04627 0.04466 0.03179 0.25875 -0.02496 33 3S -0.14695 -0.01186 0.26103 -0.02773 0.03463 34 3PX 0.07291 -0.18304 -0.09329 0.02031 0.15021 35 3PY -0.04448 0.10544 -0.28650 0.04409 -0.00276 36 3PZ 0.06771 0.06538 0.04787 0.37585 -0.03782 37 4S -0.14383 -0.03257 0.40842 -0.01091 -0.17054 38 4PX 0.03295 -0.12965 -0.07032 0.03354 0.13835 39 4PY -0.02036 0.07582 -0.22427 0.05598 -0.01479 40 4PZ 0.04134 0.04974 0.04056 0.39623 -0.03956 41 5S 0.00341 0.04505 0.20332 0.16516 0.90341 42 5PX 0.00750 0.00395 0.00677 0.05722 0.42883 43 5PY 0.00004 0.01716 -0.04152 0.02457 0.02572 44 5PZ 0.00227 0.00875 0.00590 0.16042 0.09010 45 6D 0 0.00153 0.00049 0.00606 0.00139 0.00143 46 6D+1 0.00412 0.00287 0.00032 0.00204 0.00022 47 6D-1 0.00122 0.00033 0.00085 0.00408 -0.00054 48 6D+2 0.00544 -0.00870 0.00416 -0.00067 -0.00208 49 6D-2 0.00305 -0.00435 -0.00146 0.00065 0.00099 50 7D 0 0.00233 0.00755 0.00954 0.00457 0.01265 51 7D+1 0.00979 0.00389 0.00252 0.01298 0.00241 52 7D-1 0.00373 0.00550 -0.00490 0.02312 -0.00200 53 7D+2 0.00601 -0.02113 0.00607 -0.00244 -0.01242 54 7D-2 0.00739 -0.00953 -0.02066 0.00422 0.00499 55 3 H 1S -0.06740 0.08950 -0.10924 -0.00095 0.00295 56 2S -0.08079 0.13088 -0.19126 -0.00875 0.03419 57 3S -0.03392 0.05761 -0.12217 -0.02161 -0.04205 58 4PX -0.00031 -0.00391 -0.01314 0.00067 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-0.00112 -0.00349 -0.00004 -0.00005 0.00022 75 3S -0.00598 -0.00764 -0.00014 -0.00014 0.00033 76 4PX -0.00019 -0.00035 0.00000 -0.00000 0.00003 77 4PY 0.00016 0.00012 0.00001 0.00000 0.00000 78 4PZ -0.00008 -0.00013 0.00000 -0.00000 0.00000 61 62 63 64 65 61 4 H 1S 0.08298 62 2S 0.07667 0.14547 63 3S 0.00743 0.02687 0.03829 64 4PX 0.00000 0.00000 0.00000 0.00095 65 4PY 0.00000 0.00000 0.00000 0.00000 0.00173 66 4PZ 0.00000 0.00000 0.00000 -0.00000 -0.00000 67 5 H 1S -0.00003 -0.00137 -0.00084 -0.00000 0.00005 68 2S -0.00138 -0.00869 -0.00234 -0.00001 0.00022 69 3S -0.00174 -0.00664 0.00060 -0.00001 -0.00011 70 4PX 0.00000 0.00001 0.00000 0.00001 -0.00000 71 4PY 0.00001 -0.00011 -0.00013 -0.00000 0.00010 72 4PZ 0.00002 0.00019 0.00008 0.00000 0.00002 73 6 H 1S -0.00001 -0.00044 -0.00017 0.00000 -0.00001 74 2S -0.00040 -0.00216 0.00327 -0.00007 -0.00011 75 3S 0.00067 0.00327 0.01339 -0.00009 0.00003 76 4PX -0.00001 -0.00022 -0.00054 -0.00001 -0.00001 77 4PY 0.00001 0.00011 0.00000 0.00000 -0.00000 78 4PZ -0.00001 -0.00011 -0.00015 0.00002 -0.00001 66 67 68 69 70 66 4PZ 0.00139 67 5 H 1S -0.00002 0.08280 68 2S -0.00018 0.07778 0.15049 69 3S -0.00007 0.00797 0.02833 0.02196 70 4PX 0.00000 0.00000 0.00000 0.00000 0.00099 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 0.00002 -0.00001 -0.00054 -0.00132 0.00000 74 2S 0.00029 -0.00055 -0.00328 -0.00282 -0.00008 75 3S -0.00005 0.00055 0.00362 0.00706 -0.00008 76 4PX 0.00004 -0.00001 -0.00022 -0.00028 -0.00001 77 4PY 0.00000 0.00002 0.00015 -0.00008 0.00001 78 4PZ 0.00002 -0.00002 -0.00024 -0.00019 0.00001 71 72 73 74 75 71 4PY 0.00229 72 4PZ 0.00000 0.00084 73 6 H 1S -0.00001 0.00003 0.06242 74 2S -0.00014 0.00029 0.05769 0.11546 75 3S 0.00003 -0.00007 0.00169 0.01442 0.02709 76 4PX 0.00000 0.00004 0.00000 0.00000 0.00000 77 4PY 0.00001 0.00001 0.00000 0.00000 0.00000 78 4PZ -0.00001 0.00001 0.00000 0.00000 0.00000 76 77 78 76 4PX 0.00362 77 4PY -0.00000 0.00046 78 4PZ -0.00000 0.00000 0.00212 Gross orbital populations: 1 1 1 N 1S 1.09455 2 2S 0.89652 3 2PX 0.23839 4 2PY 0.26064 5 2PZ 0.30569 6 3S 0.86462 7 3PX 0.55294 8 3PY 0.56826 9 3PZ 0.65039 10 4S 0.59563 11 4PX 0.38294 12 4PY 0.33889 13 4PZ 0.46269 14 5S 0.03194 15 5PX 0.00846 16 5PY 0.03868 17 5PZ 0.03665 18 6D 0 0.00048 19 6D+1 0.00121 20 6D-1 0.00094 21 6D+2 0.00107 22 6D-2 0.00127 23 7D 0 0.00116 24 7D+1 0.01726 25 7D-1 -0.00028 26 7D+2 0.00969 27 7D-2 0.01112 28 2 N 1S 1.09529 29 2S 0.89598 30 2PX 0.12377 31 2PY 0.26628 32 2PZ 0.33017 33 3S 0.95217 34 3PX 0.31156 35 3PY 0.57002 36 3PZ 0.68637 37 4S 0.85272 38 4PX 0.19965 39 4PY 0.41307 40 4PZ 0.64077 41 5S 0.09511 42 5PX -0.00303 43 5PY 0.03814 44 5PZ 0.13322 45 6D 0 0.00078 46 6D+1 0.00052 47 6D-1 0.00017 48 6D+2 0.00231 49 6D-2 0.00045 50 7D 0 0.00536 51 7D+1 0.00529 52 7D-1 0.00149 53 7D+2 0.01684 54 7D-2 0.00479 55 3 H 1S 0.27849 56 2S 0.44357 57 3S 0.05272 58 4PX 0.00649 59 4PY 0.02134 60 4PZ 0.01629 61 4 H 1S 0.27592 62 2S 0.42164 63 3S -0.00624 64 4PX 0.01153 65 4PY 0.01727 66 4PZ 0.01590 67 5 H 1S 0.27616 68 2S 0.42855 69 3S 0.00948 70 4PX 0.01185 71 4PY 0.02214 72 4PZ 0.01127 73 6 H 1S 0.21622 74 2S 0.36402 75 3S 0.02384 76 4PX 0.04204 77 4PY 0.00669 78 4PZ 0.02178 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.156720 -0.477595 0.067033 0.257465 0.275863 0.092307 2 N -0.477595 7.675561 0.188345 -0.013266 0.040232 0.225973 3 H 0.067033 0.188345 0.603310 0.004840 -0.023683 -0.020935 4 H 0.257465 -0.013266 0.004840 0.492729 -0.022364 0.016610 5 H 0.275863 0.040232 -0.023683 -0.022364 0.487521 0.001881 6 H 0.092307 0.225973 -0.020935 0.016610 0.001881 0.358748 Mulliken charges: 1 1 N -0.371793 2 N -0.639249 3 H 0.181089 4 H 0.263987 5 H 0.240550 6 H 0.325417 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.458160 2 N -0.458160 Electronic spatial extent (au): = 90.7516 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.3213 Y= 1.6444 Z= -0.0600 Tot= 3.7066 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.7416 YY= -12.1662 ZZ= -14.7920 XY= -1.8280 XZ= -1.3186 YZ= -0.1201 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8417 YY= 1.7338 ZZ= -0.8921 XY= -1.8280 XZ= -1.3186 YZ= -0.1201 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.3395 YYY= 2.9965 ZZZ= 0.7279 XYY= 3.6726 XXY= 3.2216 XXZ= -2.3972 XZZ= 3.3527 YZZ= 0.0843 YYZ= -0.8675 XYZ= 0.9748 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -77.1788 YYYY= -20.4152 ZZZZ= -21.8707 XXXY= -3.7760 XXXZ= -2.8855 YYYX= -2.0122 YYYZ= -0.1052 ZZZX= -1.3425 ZZZY= -0.3036 XXYY= -14.3473 XXZZ= -19.4803 YYZZ= -7.4233 XXYZ= 0.2899 YYXZ= -1.1150 ZZXY= -1.2399 N-N= 3.948049710145D+01 E-N=-3.404588892989D+02 KE= 1.113807631936D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.377784 22.052456 2 O -14.286960 22.059846 3 O -0.952683 1.814861 4 O -0.737125 1.931609 5 O -0.555271 1.352015 6 O -0.536820 1.449361 7 O -0.373580 1.580324 8 O -0.297228 1.728373 9 O -0.198929 1.721536 10 V -0.007033 0.841720 11 V 0.018835 1.151088 12 V 0.059587 0.547985 13 V 0.070212 0.429476 14 V 0.105117 0.969391 15 V 0.118080 0.692645 16 V 0.125196 0.736258 17 V 0.136189 0.803743 18 V 0.152776 0.491908 19 V 0.155732 0.562930 20 V 0.196652 0.744658 21 V 0.214996 0.688115 22 V 0.251307 0.565428 23 V 0.446328 1.027626 24 V 0.466673 1.107309 25 V 0.521833 1.295629 26 V 0.581886 1.433223 27 V 0.638210 2.089784 28 V 0.648330 2.149111 29 V 0.718577 2.033956 30 V 0.767642 1.975267 31 V 0.789649 1.784714 32 V 0.819473 1.995731 33 V 0.834180 1.700245 34 V 0.876183 2.427428 35 V 0.965538 1.588066 36 V 1.063635 2.541139 37 V 1.108359 2.155073 38 V 1.235643 2.055075 39 V 1.266618 2.104644 40 V 1.316262 2.119280 41 V 1.386869 2.170787 42 V 1.432221 2.258838 43 V 1.452922 2.406834 44 V 1.485068 2.469825 45 V 1.781453 2.476515 46 V 1.824988 2.686549 47 V 1.850956 2.752443 48 V 1.908227 2.742865 49 V 1.981879 2.828411 50 V 2.036093 3.043931 51 V 2.177205 2.995802 52 V 2.226277 3.204590 53 V 2.349317 3.787653 54 V 2.435211 4.421083 55 V 2.458646 4.293371 56 V 2.527792 4.595580 57 V 2.683860 4.155284 58 V 2.777529 4.331193 59 V 2.836017 4.277275 60 V 2.983414 4.780468 61 V 3.687666 8.762646 62 V 3.945982 8.836804 63 V 4.153108 8.949575 64 V 4.372702 8.898711 65 V 4.608990 8.666702 66 V 4.780998 7.595530 67 V 4.795397 7.507999 68 V 4.853934 7.452950 69 V 4.909600 7.694895 70 V 4.986789 7.451704 71 V 5.019585 7.835648 72 V 5.047232 7.721496 73 V 5.088798 7.597277 74 V 5.172989 8.507086 75 V 5.210132 8.125203 76 V 5.465408 8.058008 77 V 35.481504 89.008424 78 V 35.566269 89.014468 Total kinetic energy from orbitals= 1.113807631936D+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 TS3 Storage needed: 18684 in NPA, 24633 in NBO (********** available) GSVD: LWork= 1092 too small for GESVD, short by 8460 words or 8460 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 -14.22006 2 N 1 S Val( 2S) 1.41358 -0.66685 3 N 1 S Ryd( 3S) 0.00250 0.46394 4 N 1 S Ryd( 4S) 0.00068 1.00003 5 N 1 S Ryd( 5S) 0.00000 35.20614 6 N 1 px Val( 2p) 1.28691 -0.27156 7 N 1 px Ryd( 3p) 0.00073 0.44419 8 N 1 px Ryd( 4p) 0.00060 0.84734 9 N 1 px Ryd( 5p) 0.00001 3.77682 10 N 1 py Val( 2p) 1.40096 -0.26359 11 N 1 py Ryd( 3p) 0.00232 0.41877 12 N 1 py Ryd( 4p) 0.00022 0.83477 13 N 1 py Ryd( 5p) 0.00001 3.93655 14 N 1 pz Val( 2p) 1.62841 -0.29130 15 N 1 pz Ryd( 3p) 0.00410 0.36978 16 N 1 pz Ryd( 4p) 0.00021 0.83175 17 N 1 pz Ryd( 5p) 0.00000 3.73989 18 N 1 dxy Ryd( 3d) 0.00233 1.23628 19 N 1 dxy Ryd( 4d) 0.00005 4.83631 20 N 1 dxz Ryd( 3d) 0.00438 1.21587 21 N 1 dxz Ryd( 4d) 0.00006 4.81116 22 N 1 dyz Ryd( 3d) 0.00191 1.23495 23 N 1 dyz Ryd( 4d) 0.00005 4.80724 24 N 1 dx2y2 Ryd( 3d) 0.00426 1.45068 25 N 1 dx2y2 Ryd( 4d) 0.00006 5.03008 26 N 1 dz2 Ryd( 3d) 0.00135 1.19277 27 N 1 dz2 Ryd( 4d) 0.00003 4.77657 28 N 2 S Cor( 1S) 1.99975 -14.15161 29 N 2 S Val( 2S) 1.72355 -0.63523 30 N 2 S Ryd( 4S) 0.00240 1.00177 31 N 2 S Ryd( 3S) 0.00040 0.91010 32 N 2 S Ryd( 5S) 0.00000 35.13026 33 N 2 px Val( 2p) 0.73274 -0.12784 34 N 2 px Ryd( 3p) 0.00424 0.46907 35 N 2 px Ryd( 4p) 0.00021 0.58168 36 N 2 px Ryd( 5p) 0.00004 4.09679 37 N 2 py Val( 2p) 1.48212 -0.14956 38 N 2 py Ryd( 3p) 0.00323 0.46134 39 N 2 py Ryd( 4p) 0.00017 0.56074 40 N 2 py Ryd( 5p) 0.00007 4.10663 41 N 2 pz Val( 2p) 1.84113 -0.19110 42 N 2 pz Ryd( 3p) 0.00414 0.44940 43 N 2 pz Ryd( 4p) 0.00018 0.59636 44 N 2 pz Ryd( 5p) 0.00002 3.84105 45 N 2 dxy Ryd( 3d) 0.00106 1.70241 46 N 2 dxy Ryd( 4d) 0.00004 4.91562 47 N 2 dxz Ryd( 3d) 0.00092 1.61837 48 N 2 dxz Ryd( 4d) 0.00005 4.86871 49 N 2 dyz Ryd( 3d) 0.00216 1.41566 50 N 2 dyz Ryd( 4d) 0.00008 4.66266 51 N 2 dx2y2 Ryd( 3d) 0.00118 1.94115 52 N 2 dx2y2 Ryd( 4d) 0.00024 5.13392 53 N 2 dz2 Ryd( 3d) 0.00148 1.66243 54 N 2 dz2 Ryd( 4d) 0.00001 4.87260 55 H 3 S Val( 1S) 0.69696 0.08289 56 H 3 S Ryd( 2S) 0.00115 0.58942 57 H 3 S Ryd( 3S) 0.00027 2.22720 58 H 3 px Ryd( 2p) 0.00035 1.86924 59 H 3 py Ryd( 2p) 0.00085 2.61207 60 H 3 pz Ryd( 2p) 0.00153 1.70254 61 H 4 S Val( 1S) 0.60597 0.05814 62 H 4 S Ryd( 2S) 0.00184 0.48481 63 H 4 S Ryd( 3S) 0.00019 2.25754 64 H 4 px Ryd( 2p) 0.00040 2.11888 65 H 4 py Ryd( 2p) 0.00027 2.38519 66 H 4 pz Ryd( 2p) 0.00039 2.14556 67 H 5 S Val( 1S) 0.61601 0.04376 68 H 5 S Ryd( 2S) 0.00087 0.49378 69 H 5 S Ryd( 3S) 0.00017 2.25809 70 H 5 px Ryd( 2p) 0.00034 2.10334 71 H 5 py Ryd( 2p) 0.00027 2.58260 72 H 5 pz Ryd( 2p) 0.00042 1.94714 73 H 6 S Val( 1S) 0.50717 0.01916 74 H 6 S Ryd( 2S) 0.00526 0.89260 75 H 6 S Ryd( 3S) 0.00025 1.98516 76 H 6 px Ryd( 2p) 0.00110 2.20964 77 H 6 py Ryd( 2p) 0.00029 1.99623 78 H 6 pz Ryd( 2p) 0.00072 2.53242 WARNING: Population inversion found on atom N 2 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.75530 1.99957 5.72986 0.02588 7.75530 N 2 -0.80165 1.99975 5.77955 0.02234 7.80165 H 3 0.29889 0.00000 0.69696 0.00415 0.70111 H 4 0.39094 0.00000 0.60597 0.00309 0.60906 H 5 0.38191 0.00000 0.61601 0.00208 0.61809 H 6 0.48521 0.00000 0.50717 0.00762 0.51479 ======================================================================= * Total * -0.00000 3.99932 13.93552 0.06516 18.00000 Natural Population -------------------------------------------------------- Core 3.99932 ( 99.9830% of 4) Valence 13.93552 ( 99.5394% of 14) Natural Minimal Basis 17.93484 ( 99.6380% of 18) Natural Rydberg Basis 0.06516 ( 0.3620% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.41)2p( 4.32)3p( 0.01)3d( 0.01) N 2 [core]2S( 1.72)2p( 4.06)3p( 0.01)3d( 0.01) H 3 1S( 0.70) H 4 1S( 0.61) H 5 1S( 0.62) H 6 1S( 0.51)2S( 0.01) 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 16.79244 1.20756 2 6 0 1 3 3 0.25 2(2) 1.90 16.61557 1.38443 2 6 0 1 3 3 0.52 3(3) 1.90 16.79244 1.20756 2 6 0 1 3 3 0.25 4(1) 1.80 17.75514 0.24486 2 5 0 2 0 1 0.25 5(2) 1.80 17.75514 0.24486 2 5 0 2 0 1 0.25 6(1) 1.70 17.41793 0.58207 2 4 0 3 0 1 0.52 7(2) 1.70 17.41793 0.58207 2 4 0 3 0 1 0.52 8(1) 1.60 17.41793 0.58207 2 4 0 3 0 1 0.52 9(2) 1.60 17.41793 0.58207 2 4 0 3 0 1 0.52 10(1) 1.50 17.41793 0.58207 2 4 0 3 0 1 0.52 11(2) 1.50 17.41793 0.58207 2 4 0 3 0 1 0.52 12(1) 1.80 17.75514 0.24486 2 5 0 2 0 1 0.25 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 3.99932 ( 99.983% of 4) Valence Lewis 13.75582 ( 98.256% of 14) ================== ============================ Total Lewis 17.75514 ( 98.640% of 18) ----------------------------------------------------- Valence non-Lewis 0.21545 ( 1.197% of 18) Rydberg non-Lewis 0.02941 ( 0.163% of 18) ================== ============================ Total non-Lewis 0.24486 ( 1.360% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98032) BD ( 1) N 1 - N 2 ( 66.78%) 0.8172* N 1 s( 10.55%)p 8.46( 89.21%)d 0.02( 0.24%) -0.0001 -0.3224 0.0390 0.0045 0.0001 0.8649 0.0004 -0.0153 0.0003 -0.0559 -0.0121 -0.0024 -0.0001 0.3747 0.0034 0.0115 -0.0005 -0.0045 0.0009 0.0236 -0.0061 0.0108 -0.0026 -0.0407 0.0025 0.0056 0.0015 ( 33.22%) 0.5764* N 2 s( 8.84%)p10.28( 90.90%)d 0.03( 0.26%) -0.0001 -0.2955 0.0324 -0.0092 0.0004 -0.9424 0.0570 0.0146 0.0017 -0.1244 -0.0218 0.0084 0.0032 -0.0112 -0.0308 0.0149 -0.0011 -0.0264 -0.0015 -0.0142 0.0073 0.0007 -0.0010 -0.0290 -0.0065 0.0271 -0.0009 2. (1.99766) BD ( 1) N 1 - H 4 ( 70.13%) 0.8375* N 1 s( 30.04%)p 2.32( 69.77%)d 0.01( 0.19%) -0.0001 0.5481 0.0021 0.0051 0.0002 0.3555 -0.0051 0.0039 -0.0013 -0.6131 0.0145 -0.0056 -0.0002 -0.4417 0.0056 -0.0001 -0.0000 -0.0165 -0.0038 -0.0176 -0.0018 0.0321 0.0033 -0.0151 -0.0006 -0.0037 0.0014 ( 29.87%) 0.5465* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 -0.0055 -0.0001 -0.0039 0.0159 0.0135 3. (1.99770) BD ( 1) N 1 - H 5 ( 69.51%) 0.8337* N 1 s( 29.76%)p 2.35( 70.05%)d 0.01( 0.19%) -0.0001 0.5455 0.0036 0.0047 0.0000 0.3105 -0.0091 0.0034 -0.0015 0.7650 -0.0173 0.0048 0.0002 -0.1358 -0.0016 0.0020 -0.0001 0.0194 0.0044 -0.0064 -0.0002 -0.0113 -0.0029 -0.0280 -0.0028 -0.0229 -0.0010 ( 30.49%) 0.5522* H 5 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0039 -0.0003 -0.0058 -0.0198 0.0042 4. (1.96659) BD ( 1) N 1 - H 6 ( 80.56%) 0.8976* N 1 s( 29.60%)p 2.37( 70.22%)d 0.01( 0.18%) -0.0000 0.5440 0.0086 -0.0033 -0.0001 -0.1553 0.0062 0.0104 0.0004 -0.1821 -0.0052 0.0001 -0.0002 0.8027 0.0201 -0.0018 0.0008 0.0104 -0.0010 -0.0347 0.0013 -0.0079 -0.0001 0.0171 -0.0005 0.0107 0.0007 ( 19.44%) 0.4409* H 6 s( 99.87%)p 0.00( 0.13%) 0.9993 0.0014 0.0074 0.0294 0.0045 -0.0215 5. (1.99044) BD ( 1) N 2 - H 3 ( 65.01%) 0.8063* N 2 s( 22.06%)p 3.53( 77.83%)d 0.01( 0.12%) -0.0001 0.4691 -0.0224 -0.0051 -0.0000 -0.2544 0.0414 -0.0041 -0.0021 0.8386 -0.0371 0.0019 -0.0007 -0.0846 0.0071 0.0027 -0.0006 0.0020 -0.0050 0.0014 -0.0007 0.0015 -0.0022 -0.0205 -0.0128 -0.0235 -0.0005 ( 34.99%) 0.5916* H 3 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0011 0.0008 0.0098 -0.0297 0.0035 6. (1.99957) CR ( 1) N 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0002 -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. (1.99975) CR ( 1) N 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 -0.0000 -0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0001 -0.0000 0.0000 0.0000 -0.0002 -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. (1.98574) LP ( 1) N 2 s( 60.60%)p 0.65( 39.34%)d 0.00( 0.06%) 0.0001 0.7784 0.0080 0.0023 0.0001 -0.1712 -0.0063 -0.0011 -0.0009 -0.5182 -0.0139 -0.0041 -0.0040 -0.3083 -0.0156 -0.0034 -0.0001 -0.0150 0.0008 -0.0019 -0.0008 -0.0170 0.0035 0.0072 0.0006 -0.0005 0.0019 9. (1.83736) LP ( 2) N 2 s( 8.59%)p10.63( 91.28%)d 0.02( 0.13%) 0.0002 0.2924 0.0178 -0.0026 -0.0002 -0.0903 0.0040 0.0017 -0.0031 -0.0953 0.0022 0.0028 -0.0030 0.9457 0.0342 0.0009 -0.0026 -0.0061 0.0008 0.0176 -0.0003 0.0292 -0.0049 -0.0020 0.0004 0.0099 -0.0007 10. (0.00657) RY*( 1) N 1 s( 7.30%)p 7.80( 56.96%)d 4.89( 35.74%) 0.0000 -0.0159 -0.1588 0.2181 0.0024 0.0263 0.1222 0.0022 -0.0243 0.0073 0.3292 0.0553 -0.0292 0.0131 -0.6635 -0.0226 -0.0120 0.0476 0.0061 -0.5284 -0.0155 0.0772 -0.0400 0.1958 -0.0406 -0.1589 0.0535 11. (0.00309) RY*( 2) N 1 s( 1.80%)p20.49( 36.82%)d34.16( 61.39%) 0.0000 0.0018 0.1143 0.0694 -0.0090 0.0060 0.3038 0.1881 0.0099 -0.0265 -0.4160 0.1965 0.0291 -0.0114 -0.1327 0.0944 0.0213 0.6497 -0.0132 0.2326 -0.0071 0.0559 -0.0514 0.2663 -0.0425 -0.2427 0.0067 12. (0.00086) RY*( 3) N 1 s( 26.48%)p 1.68( 44.37%)d 1.10( 29.15%) -0.0000 -0.0194 -0.0335 0.5130 -0.0107 -0.0036 0.3973 0.1816 -0.0535 0.0054 -0.4050 -0.0605 -0.0476 -0.0112 0.2825 -0.0020 0.0039 -0.2300 -0.0623 -0.4097 0.0838 -0.0035 0.0427 -0.1447 0.1673 0.0441 -0.0847 13. (0.00004) RY*( 4) N 1 s( 6.84%)p 9.04( 61.83%)d 4.58( 31.33%) 14. (0.00000) RY*( 5) N 1 s( 4.70%)p14.53( 68.25%)d 5.76( 27.06%) 15. (0.00000) RY*( 6) N 1 s( 0.05%)p99.99( 99.57%)d 7.14( 0.38%) 16. (0.00000) RY*( 7) N 1 s( 16.38%)p 3.40( 55.74%)d 1.70( 27.88%) 17. (0.00000) RY*( 8) N 1 s( 0.14%)p99.99( 96.15%)d25.91( 3.71%) 18. (0.00000) RY*( 9) N 1 s( 0.08%)p99.99( 99.63%)d 3.40( 0.29%) 19. (0.00000) RY*(10) N 1 s( 85.76%)p 0.16( 14.12%)d 0.00( 0.13%) 20. (0.00000) RY*(11) N 1 s( 0.13%)p99.99( 99.03%)d 6.47( 0.84%) 21. (0.00000) RY*(12) N 1 s( 0.01%)p99.99( 99.93%)d 4.25( 0.06%) 22. (0.00000) RY*(13) N 1 s( 99.98%)p 0.00( 0.02%)d 0.00( 0.00%) 23. (0.00000) RY*(14) N 1 s( 0.13%)p 2.54( 0.34%)d99.99( 99.53%) 24. (0.00000) RY*(15) N 1 s( 48.82%)p 0.94( 45.69%)d 0.11( 5.49%) 25. (0.00000) RY*(16) N 1 s( 0.06%)p 8.97( 0.56%)d99.99( 99.38%) 26. (0.00000) RY*(17) N 1 s( 0.03%)p32.47( 1.13%)d99.99( 98.83%) 27. (0.00000) RY*(18) N 1 s( 0.01%)p38.07( 0.45%)d99.99( 99.54%) 28. (0.00000) RY*(19) N 1 s( 0.43%)p29.21( 12.70%)d99.99( 86.86%) 29. (0.00000) RY*(20) N 1 s( 0.57%)p 3.25( 1.86%)d99.99( 97.57%) 30. (0.00000) RY*(21) N 1 s( 0.24%)p20.49( 4.84%)d99.99( 94.93%) 31. (0.00000) RY*(22) N 1 s( 0.09%)p 8.64( 0.80%)d99.99( 99.11%) 32. (0.00172) RY*( 1) N 2 s( 9.15%)p 8.70( 79.58%)d 1.23( 11.27%) 0.0000 -0.0094 0.2248 0.2021 -0.0068 -0.0090 0.0106 0.0200 -0.0725 -0.0131 -0.2501 0.0881 -0.0420 -0.0316 0.8455 -0.0182 0.0379 0.1135 0.0254 -0.2595 -0.1327 0.1034 -0.0282 -0.0213 -0.0221 0.0097 -0.0410 33. (0.00090) RY*( 2) N 2 s( 5.70%)p14.43( 82.25%)d 2.11( 12.04%) -0.0000 -0.0092 0.1789 -0.1579 -0.0019 0.0440 0.1451 -0.0865 0.0390 -0.0167 -0.8013 0.2149 -0.1170 0.0126 -0.2966 0.0087 -0.0107 0.3235 0.0464 0.0474 0.0482 0.0164 -0.0063 -0.0487 0.0307 0.0737 -0.0041 34. (0.00045) RY*( 3) N 2 s( 65.02%)p 0.35( 22.61%)d 0.19( 12.36%) 0.0000 -0.0053 -0.1748 0.7872 0.0012 -0.0415 -0.4225 -0.0580 0.0567 0.0059 -0.0858 0.0593 -0.0596 0.0078 -0.1487 -0.0153 -0.0493 0.2238 0.0385 0.2195 -0.1263 0.0181 -0.0000 -0.0554 -0.0438 -0.0206 0.0465 35. (0.00004) RY*( 4) N 2 s( 15.26%)p 5.30( 80.80%)d 0.26( 3.94%) 36. (0.00000) RY*( 5) N 2 s( 10.87%)p 8.05( 87.53%)d 0.15( 1.60%) 37. (0.00000) RY*( 6) N 2 s( 0.10%)p99.99( 99.82%)d 0.72( 0.07%) 38. (0.00000) RY*( 7) N 2 s( 99.99%)p 0.00( 0.01%)d 0.00( 0.00%) 39. (0.00000) RY*( 8) N 2 s( 0.27%)p99.99( 99.50%)d 0.90( 0.24%) 40. (0.00000) RY*( 9) N 2 s( 0.46%)p99.99( 99.47%)d 0.13( 0.06%) 41. (0.00000) RY*(10) N 2 s( 26.60%)p 0.73( 19.53%)d 2.03( 53.87%) 42. (0.00000) RY*(11) N 2 s( 0.01%)p 1.00( 99.98%)d 0.00( 0.01%) 43. (0.00000) RY*(12) N 2 s( 0.19%)p99.99( 99.77%)d 0.21( 0.04%) 44. (0.00000) RY*(13) N 2 s( 59.65%)p 0.25( 14.71%)d 0.43( 25.64%) 45. (0.00000) RY*(14) N 2 s( 0.06%)p 5.40( 0.32%)d99.99( 99.62%) 46. (0.00000) RY*(15) N 2 s( 2.12%)p 4.56( 9.66%)d41.62( 88.22%) 47. (0.00000) RY*(16) N 2 s( 2.30%)p 0.57( 1.32%)d41.97( 96.39%) 48. (0.00000) RY*(17) N 2 s( 0.12%)p 8.89( 1.04%)d99.99( 98.84%) 49. (0.00000) RY*(18) N 2 s( 0.01%)p 1.00( 0.07%)d99.99( 99.92%) 50. (0.00000) RY*(19) N 2 s( 1.26%)p 1.28( 1.61%)d76.96( 97.13%) 51. (0.00000) RY*(20) N 2 s( 0.43%)p 0.53( 0.23%)d99.99( 99.34%) 52. (0.00000) RY*(21) N 2 s( 0.15%)p 3.82( 0.59%)d99.99( 99.26%) 53. (0.00000) RY*(22) N 2 s( 0.18%)p 1.41( 0.26%)d99.99( 99.56%) 54. (0.00181) RY*( 1) H 3 s( 28.89%)p 2.46( 71.11%) 0.0017 0.5354 -0.0475 0.0677 0.1555 0.8260 55. (0.00098) RY*( 2) H 3 s( 62.43%)p 0.60( 37.57%) 0.0028 0.7676 0.1875 0.2900 0.1033 -0.5300 56. (0.00053) RY*( 3) H 3 s( 43.97%)p 1.27( 56.03%) 0.0075 -0.3373 0.5709 0.5632 0.4793 0.1151 57. (0.00010) RY*( 4) H 3 s( 64.44%)p 0.55( 35.56%) 58. (0.00003) RY*( 5) H 3 s( 0.36%)p99.99( 99.64%) 59. (0.00195) RY*( 1) H 4 s( 93.98%)p 0.06( 6.02%) 0.0060 0.9694 0.0017 0.2439 -0.0025 0.0266 60. (0.00048) RY*( 2) H 4 s( 3.43%)p28.11( 96.57%) 0.0022 0.1608 0.0922 -0.5582 0.3869 -0.7102 61. (0.00023) RY*( 3) H 4 s( 49.66%)p 1.01( 50.34%) 0.0040 -0.1439 0.6898 0.6056 0.1452 -0.3399 62. (0.00015) RY*( 4) H 4 s( 50.97%)p 0.96( 49.03%) 0.0001 0.1168 0.7043 -0.5080 -0.3590 0.3215 63. (0.00002) RY*( 5) H 4 s( 2.00%)p48.97( 98.00%) 64. (0.00102) RY*( 1) H 5 s( 80.82%)p 0.24( 19.18%) 0.0051 0.8989 -0.0128 0.4174 -0.0119 0.1320 65. (0.00046) RY*( 2) H 5 s( 10.66%)p 8.38( 89.34%) 0.0036 0.2776 0.1720 -0.3094 0.0257 -0.8927 66. (0.00017) RY*( 3) H 5 s( 91.18%)p 0.10( 8.82%) 0.0023 -0.1266 0.9465 0.2891 0.0514 0.0443 67. (0.00015) RY*( 4) H 5 s( 14.90%)p 5.71( 85.10%) 0.0010 0.3029 0.2393 -0.7677 0.2989 0.4150 68. (0.00002) RY*( 5) H 5 s( 2.47%)p39.42( 97.53%) 69. (0.00530) RY*( 1) H 6 s( 98.96%)p 0.01( 1.04%) -0.0048 0.9948 0.0064 0.0993 -0.0057 -0.0212 70. (0.00178) RY*( 2) H 6 s( 4.95%)p19.20( 95.05%) -0.0209 -0.0854 0.2044 0.9128 -0.0210 0.3418 71. (0.00033) RY*( 3) H 6 s( 25.30%)p 2.95( 74.70%) 0.0006 0.0204 0.5026 -0.1535 0.8342 0.1658 72. (0.00018) RY*( 4) H 6 s( 68.59%)p 0.46( 31.41%) -0.0091 -0.0078 0.8281 -0.0726 -0.4463 -0.3312 73. (0.00003) RY*( 5) H 6 s( 2.33%)p41.95( 97.67%) 74. (0.03483) BD*( 1) N 1 - N 2 ( 33.22%) 0.5764* N 1 s( 10.55%)p 8.46( 89.21%)d 0.02( 0.24%) 0.0001 0.3224 -0.0390 -0.0045 -0.0001 -0.8649 -0.0004 0.0153 -0.0003 0.0559 0.0121 0.0024 0.0001 -0.3747 -0.0034 -0.0115 0.0005 0.0045 -0.0009 -0.0236 0.0061 -0.0108 0.0026 0.0407 -0.0025 -0.0056 -0.0015 ( 66.78%) -0.8172* N 2 s( 8.84%)p10.28( 90.90%)d 0.03( 0.26%) 0.0001 0.2955 -0.0324 0.0092 -0.0004 0.9424 -0.0570 -0.0146 -0.0017 0.1244 0.0218 -0.0084 -0.0032 0.0112 0.0308 -0.0149 0.0011 0.0264 0.0015 0.0142 -0.0073 -0.0007 0.0010 0.0290 0.0065 -0.0271 0.0009 75. (0.01367) BD*( 1) N 1 - H 4 ( 29.87%) 0.5465* N 1 s( 30.04%)p 2.32( 69.77%)d 0.01( 0.19%) 0.0001 -0.5481 -0.0021 -0.0051 -0.0002 -0.3555 0.0051 -0.0039 0.0013 0.6131 -0.0145 0.0056 0.0002 0.4417 -0.0056 0.0001 0.0000 0.0165 0.0038 0.0176 0.0018 -0.0321 -0.0033 0.0151 0.0006 0.0037 -0.0014 ( 70.13%) -0.8375* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 0.0055 0.0001 0.0039 -0.0159 -0.0135 76. (0.01019) BD*( 1) N 1 - H 5 ( 30.49%) 0.5522* N 1 s( 29.76%)p 2.35( 70.05%)d 0.01( 0.19%) 0.0001 -0.5455 -0.0036 -0.0047 -0.0000 -0.3105 0.0091 -0.0034 0.0015 -0.7650 0.0173 -0.0048 -0.0002 0.1358 0.0016 -0.0020 0.0001 -0.0194 -0.0044 0.0064 0.0002 0.0113 0.0029 0.0280 0.0028 0.0229 0.0010 ( 69.51%) -0.8337* H 5 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0039 0.0003 0.0058 0.0198 -0.0042 77. (0.15504) BD*( 1) N 1 - H 6 ( 19.44%) 0.4409* N 1 s( 29.60%)p 2.37( 70.22%)d 0.01( 0.18%) 0.0000 -0.5440 -0.0086 0.0033 0.0001 0.1553 -0.0062 -0.0104 -0.0004 0.1821 0.0052 -0.0001 0.0002 -0.8027 -0.0201 0.0018 -0.0008 -0.0104 0.0010 0.0347 -0.0013 0.0079 0.0001 -0.0171 0.0005 -0.0107 -0.0007 ( 80.56%) -0.8976* H 6 s( 99.87%)p 0.00( 0.13%) -0.9993 -0.0014 -0.0074 -0.0294 -0.0045 0.0215 78. (0.00173) BD*( 1) N 2 - H 3 ( 34.99%) 0.5916* N 2 s( 22.06%)p 3.53( 77.83%)d 0.01( 0.12%) 0.0001 -0.4691 0.0224 0.0051 0.0000 0.2544 -0.0414 0.0041 0.0021 -0.8386 0.0371 -0.0019 0.0007 0.0846 -0.0071 -0.0027 0.0006 -0.0020 0.0050 -0.0014 0.0007 -0.0015 0.0022 0.0205 0.0128 0.0235 0.0005 ( 65.01%) -0.8063* H 3 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0011 -0.0008 -0.0098 0.0297 -0.0035 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 93.1 184.6 114.5 175.3 23.3 88.2 8.8 4.4 2. BD ( 1) N 1 - H 4 124.0 299.2 121.9 300.3 2.2 -- -- -- 4. BD ( 1) N 1 - H 6 36.6 198.0 15.8 233.6 25.3 -- -- -- 5. BD ( 1) N 2 - H 3 94.6 104.2 95.2 105.3 1.2 -- -- -- 8. LP ( 1) N 2 -- -- 119.9 251.6 -- -- -- -- 9. LP ( 2) N 2 -- -- 7.5 226.8 -- -- -- -- 77. BD*( 1) N 1 - H 6 36.6 198.0 15.8 233.6 25.3 -- -- -- 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 1. BD ( 1) N 1 - N 2 / 69. RY*( 1) H 6 2.28 1.48 0.052 1. BD ( 1) N 1 - N 2 / 74. BD*( 1) N 1 - N 2 1.90 0.62 0.031 1. BD ( 1) N 1 - N 2 / 77. BD*( 1) N 1 - H 6 12.03 0.76 0.089 2. BD ( 1) N 1 - H 4 / 69. RY*( 1) H 6 0.67 1.64 0.030 3. BD ( 1) N 1 - H 5 / 69. RY*( 1) H 6 0.66 1.65 0.030 4. BD ( 1) N 1 - H 6 / 32. RY*( 1) N 2 1.12 1.41 0.036 4. BD ( 1) N 1 - H 6 / 74. BD*( 1) N 1 - N 2 13.92 0.69 0.088 4. BD ( 1) N 1 - H 6 / 77. BD*( 1) N 1 - H 6 2.95 0.84 0.046 5. BD ( 1) N 2 - H 3 / 12. RY*( 3) N 1 0.82 1.61 0.032 5. BD ( 1) N 2 - H 3 / 74. BD*( 1) N 1 - N 2 1.88 0.66 0.032 5. BD ( 1) N 2 - H 3 / 75. BD*( 1) N 1 - H 4 0.62 0.97 0.022 6. CR ( 1) N 1 / 66. RY*( 3) H 5 0.82 16.51 0.104 6. CR ( 1) N 1 / 69. RY*( 1) H 6 0.78 15.16 0.097 7. CR ( 1) N 2 / 57. RY*( 4) H 3 0.69 16.28 0.095 7. CR ( 1) N 2 / 74. BD*( 1) N 1 - N 2 0.81 14.23 0.097 7. CR ( 1) N 2 / 77. BD*( 1) N 1 - H 6 0.85 14.38 0.103 8. LP ( 1) N 2 / 11. RY*( 2) N 1 1.21 1.41 0.037 8. LP ( 1) N 2 / 54. RY*( 1) H 3 0.73 1.84 0.033 8. LP ( 1) N 2 / 74. BD*( 1) N 1 - N 2 0.52 0.56 0.015 8. LP ( 1) N 2 / 75. BD*( 1) N 1 - H 4 0.81 0.87 0.024 8. LP ( 1) N 2 / 76. BD*( 1) N 1 - H 5 1.33 0.86 0.030 8. LP ( 1) N 2 / 77. BD*( 1) N 1 - H 6 2.64 0.70 0.040 9. LP ( 2) N 2 / 10. RY*( 1) N 1 0.96 0.88 0.027 9. LP ( 2) N 2 / 54. RY*( 1) H 3 1.20 1.60 0.041 9. LP ( 2) N 2 / 55. RY*( 2) H 3 1.22 1.47 0.039 9. LP ( 2) N 2 / 70. RY*( 2) H 6 1.75 2.34 0.060 9. LP ( 2) N 2 / 74. BD*( 1) N 1 - N 2 1.60 0.31 0.021 9. LP ( 2) N 2 / 75. BD*( 1) N 1 - H 4 0.54 0.62 0.017 9. LP ( 2) N 2 / 77. BD*( 1) N 1 - H 6 42.17 0.46 0.124 77. BD*( 1) N 1 - H 6 / 10. RY*( 1) N 1 2.89 0.42 0.110 77. BD*( 1) N 1 - H 6 / 30. RY*( 21) N 1 0.51 0.92 0.069 77. BD*( 1) N 1 - H 6 / 69. RY*( 1) H 6 7.85 0.72 0.237 77. BD*( 1) N 1 - H 6 / 75. BD*( 1) N 1 - H 4 1.16 0.16 0.042 77. BD*( 1) N 1 - H 6 / 76. BD*( 1) N 1 - H 5 0.80 0.15 0.034 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H4N2) 1. BD ( 1) N 1 - N 2 1.98032 -0.53931 77(g),69(v),74(g) 2. BD ( 1) N 1 - H 4 1.99766 -0.70123 69(v) 3. BD ( 1) N 1 - H 5 1.99770 -0.70865 69(v) 4. BD ( 1) N 1 - H 6 1.96659 -0.61826 74(g),77(g),32(v) 5. BD ( 1) N 2 - H 3 1.99044 -0.58107 74(g),12(v),75(v) 6. CR ( 1) N 1 1.99957 -14.22017 66(v),69(v) 7. CR ( 1) N 2 1.99975 -14.15129 77(v),74(g),57(v) 8. LP ( 1) N 2 1.98574 -0.47922 77(v),76(v),11(v),75(v) 54(v),74(g) 9. LP ( 2) N 2 1.83736 -0.23458 77(v),70(r),74(g),55(v) 54(v),10(v),75(v) 10. RY*( 1) N 1 0.00657 0.64799 11. RY*( 2) N 1 0.00309 0.92849 12. RY*( 3) N 1 0.00086 1.02923 13. RY*( 4) N 1 0.00004 1.02834 14. RY*( 5) N 1 0.00000 0.88333 15. RY*( 6) N 1 0.00000 3.83597 16. RY*( 7) N 1 0.00000 0.76844 17. RY*( 8) N 1 0.00000 0.82652 18. RY*( 9) N 1 0.00000 3.91029 19. RY*( 10) N 1 0.00000 0.34194 20. RY*( 11) N 1 0.00000 0.83695 21. RY*( 12) N 1 0.00000 3.72833 22. RY*( 13) N 1 0.00000 35.18997 23. RY*( 14) N 1 0.00000 4.80617 24. RY*( 15) N 1 0.00000 0.68367 25. RY*( 16) N 1 0.00000 4.81106 26. RY*( 17) N 1 0.00000 1.25285 27. RY*( 18) N 1 0.00000 4.78955 28. RY*( 19) N 1 0.00000 1.38980 29. RY*( 20) N 1 0.00000 4.88465 30. RY*( 21) N 1 0.00000 1.14530 31. RY*( 22) N 1 0.00000 4.73260 32. RY*( 1) N 2 0.00172 0.79179 33. RY*( 2) N 2 0.00090 0.70396 34. RY*( 3) N 2 0.00045 0.96291 35. RY*( 4) N 2 0.00004 0.89001 36. RY*( 5) N 2 0.00000 0.32633 37. RY*( 6) N 2 0.00000 4.06559 38. RY*( 7) N 2 0.00000 35.14430 39. RY*( 8) N 2 0.00000 0.40491 40. RY*( 9) N 2 0.00000 4.05456 41. RY*( 10) N 2 0.00000 1.41651 42. RY*( 11) N 2 0.00000 0.58407 43. RY*( 12) N 2 0.00000 3.83804 44. RY*( 13) N 2 0.00000 1.14617 45. RY*( 14) N 2 0.00000 4.88433 46. RY*( 15) N 2 0.00000 1.48306 47. RY*( 16) N 2 0.00000 4.70662 48. RY*( 17) N 2 0.00000 1.41241 49. RY*( 18) N 2 0.00000 4.66560 50. RY*( 19) N 2 0.00000 1.89788 51. RY*( 20) N 2 0.00000 5.08450 52. RY*( 21) N 2 0.00000 1.66086 53. RY*( 22) N 2 0.00000 4.85892 54. RY*( 1) H 3 0.00181 1.36206 55. RY*( 2) H 3 0.00098 1.23079 56. RY*( 3) H 3 0.00053 1.66737 57. RY*( 4) H 3 0.00010 2.13319 58. RY*( 5) H 3 0.00003 2.60214 59. RY*( 1) H 4 0.00195 0.61616 60. RY*( 2) H 4 0.00048 1.82613 61. RY*( 3) H 4 0.00023 2.26851 62. RY*( 4) H 4 0.00015 2.08079 63. RY*( 5) H 4 0.00002 2.59497 64. RY*( 1) H 5 0.00102 0.83418 65. RY*( 2) H 5 0.00046 1.76533 66. RY*( 3) H 5 0.00017 2.29339 67. RY*( 4) H 5 0.00015 1.86042 68. RY*( 5) H 5 0.00002 2.62700 69. RY*( 1) H 6 0.00530 0.94270 70. RY*( 2) H 6 0.00178 2.10433 71. RY*( 3) H 6 0.00033 1.98758 72. RY*( 4) H 6 0.00018 1.89548 73. RY*( 5) H 6 0.00003 2.68132 74. BD*( 1) N 1 - N 2 0.03483 0.07594 75. BD*( 1) N 1 - H 4 0.01367 0.38611 76. BD*( 1) N 1 - H 5 0.01019 0.37732 77. BD*( 1) N 1 - H 6 0.15504 0.22379 69(g),10(g),75(g),76(g) 30(g) 78. BD*( 1) N 2 - H 3 0.00173 0.45130 ------------------------------- Total Lewis 17.75514 ( 98.6397%) Valence non-Lewis 0.21545 ( 1.1969%) Rydberg non-Lewis 0.02941 ( 0.1634%) ------------------------------- 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 TS3\\0 ,1\N\N,1,1.637295375\H,2,1.025781653,1,99.82260418\H,1,1.010093218,2,1 08.3630064,3,-138.4893087,0\H,1,1.010581112,2,115.7810287,3,-8.8010128 5,0\H,1,1.103459501,2,57.54092635,3,103.5258058,0\\Version=ES64L-G16Re vC.01\State=1-A\HF=-111.8065774\RMSD=4.959e-09\Dipole=0.5457483,0.0575 003,-1.3510848\Quadrupole=1.4756126,-0.5399624,-0.9356503,-0.1991242,1 .1152473,-1.0521187\PG=C01 [X(H4N2)]\\@ The archive entry for this job was punched. THE MORE POWERFUL THE METHOD, THE MORE CATASTROPHIC THE ERRORS. -- M.D. KAMEN Job cpu time: 0 days 0 hours 1 minutes 15.9 seconds. Elapsed time: 0 days 0 hours 0 minutes 5.2 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Thu Aug 13 07:42:27 2026.