Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/395651/Gau-83225.inp" -scrdir="/scratch/webmo-1704971/395651/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 83226. 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; -------- H6N2 TS4 -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N H 1 B1 H 1 B2 2 A1 H 1 B3 2 A2 3 D1 0 N 1 B4 2 A3 3 D2 0 H 5 B5 1 A4 2 D3 0 H 5 B6 6 A5 1 D4 0 H 5 B7 6 A6 1 D5 0 Variables: B1 1.01145 B2 1.01376 B3 1.0139 B4 1.95066 B5 1.03068 B6 1.70895 B7 1.48293 A1 109.81419 A2 109.9172 A3 96.91816 A4 91.19567 A5 84.60967 A6 90.13327 D1 121.97479 D2 -117.72623 D3 -177.634 D4 171.78533 D5 -160.43176 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.011453 3 1 0 0.953742 0.000000 -0.343635 4 1 0 -0.504793 -0.808629 -0.345397 5 7 0 -0.900933 1.714119 -0.234961 6 1 0 -0.890825 1.603451 -1.259631 7 1 0 -1.462051 3.292650 -0.572463 8 1 0 -1.987158 2.717028 -0.350524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.011453 0.000000 3 H 1.013759 1.657072 0.000000 4 H 1.013901 1.658234 1.667695 0.000000 5 N 1.950664 2.302918 2.527812 2.556047 0.000000 6 H 2.225150 2.919323 2.610082 2.608251 1.030679 7 H 3.647856 3.935470 4.090227 4.217628 1.708953 8 H 3.384362 3.631256 4.003896 3.824617 1.482925 6 7 8 6 H 0.000000 7 H 1.910992 0.000000 8 H 1.807893 0.810145 0.000000 Stoichiometry H6N2 Framework group C1[X(H6N2)] Deg. of freedom 18 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 1.083772 0.003256 0.005568 2 1 0 1.244731 0.998812 -0.071877 3 1 0 1.482459 -0.472667 -0.795840 4 1 0 1.488537 -0.346084 0.867033 5 7 0 -0.865078 0.076399 -0.035952 6 1 0 -0.927577 -0.944882 0.088055 7 1 0 -2.551390 -0.014237 -0.297980 8 1 0 -2.267614 0.221475 0.423300 --------------------------------------------------------------------- Rotational constants (GHZ): 124.3748975 10.7118708 10.5608715 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.6293480000D+04 0.1969788147D-02 0.9490440000D+03 0.1496128592D-01 0.2187760000D+03 0.7350053084D-01 0.6369160000D+02 0.2489367658D+00 0.1882820000D+02 0.6024594331D+00 0.2720230000D+01 0.2562017589D+00 SP 3 1.00 0.000000000000 0.3063310000D+02 0.1119060795D+00 0.3831191864D-01 0.7026140000D+01 0.9216666549D+00 0.2374031155D+00 0.2112050000D+01 -0.2569191826D-02 0.8175923978D+00 SP 1 1.00 0.000000000000 0.6840090000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2008780000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.6390000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1826000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.4565000000D+00 0.1000000000D+01 **** 2 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 3 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 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 **** 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 **** 7 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 **** 8 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 94 symmetry adapted cartesian basis functions of A symmetry. There are 90 symmetry adapted basis functions of A symmetry. 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 44.3907470304 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 90 RedAO= T EigKep= 7.35D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 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=23081820. 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) = -112.990496047 A.U. after 13 cycles NFock= 13 Conv=0.74D-08 -V/T= 2.0042 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.35454 -14.30073 -0.90947 -0.75016 -0.52028 Alpha occ. eigenvalues -- -0.51968 -0.44776 -0.35077 -0.27307 -0.20928 Alpha virt. eigenvalues -- -0.02359 0.01740 0.06363 0.07067 0.07295 Alpha virt. eigenvalues -- 0.10202 0.11700 0.12666 0.14338 0.15127 Alpha virt. eigenvalues -- 0.18852 0.20732 0.24041 0.24978 0.34956 Alpha virt. eigenvalues -- 0.46291 0.47114 0.50409 0.55396 0.58381 Alpha virt. eigenvalues -- 0.66250 0.66496 0.73581 0.76286 0.78452 Alpha virt. eigenvalues -- 0.80230 0.89262 0.92989 0.97770 0.98647 Alpha virt. eigenvalues -- 1.06279 1.12354 1.19133 1.23210 1.33817 Alpha virt. eigenvalues -- 1.37670 1.38932 1.46340 1.48932 1.52820 Alpha virt. eigenvalues -- 1.64320 1.71681 1.74484 1.80947 1.90691 Alpha virt. eigenvalues -- 1.95611 2.01667 2.08514 2.16886 2.23432 Alpha virt. eigenvalues -- 2.29917 2.34246 2.45123 2.46354 2.47207 Alpha virt. eigenvalues -- 2.53147 2.59728 2.64261 2.74413 2.82639 Alpha virt. eigenvalues -- 2.86315 3.07155 3.85270 3.96803 4.06598 Alpha virt. eigenvalues -- 4.34609 4.55040 4.56075 4.74685 4.75129 Alpha virt. eigenvalues -- 4.84284 5.00308 5.05416 5.12383 5.15414 Alpha virt. eigenvalues -- 5.17504 5.22116 5.56935 35.47331 35.61566 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.35454 -14.30073 -0.90947 -0.75016 -0.52028 1 1 N 1S 0.55737 -0.00006 -0.11198 0.01877 0.00025 2 2S 0.46569 -0.00001 -0.17606 0.02972 0.00041 3 2PX 0.00076 0.00003 0.03239 -0.03586 0.02435 4 2PY 0.00009 -0.00002 0.00569 -0.00207 -0.10607 5 2PZ -0.00001 0.00000 -0.00060 -0.00023 0.19905 6 3S 0.01569 -0.00072 0.48766 -0.08495 -0.00129 7 3PX 0.00089 0.00017 0.04337 -0.05449 0.03526 8 3PY 0.00019 0.00004 0.00828 -0.00295 -0.14986 9 3PZ -0.00002 -0.00001 -0.00093 -0.00035 0.28135 10 4S -0.00307 0.00323 0.30588 -0.05988 -0.00262 11 4PX 0.00302 -0.00219 0.01807 -0.03395 0.02259 12 4PY -0.00023 0.00027 0.00009 -0.00318 -0.09985 13 4PZ 0.00010 -0.00009 0.00023 -0.00033 0.17866 14 5S -0.00339 -0.01548 0.09047 0.03917 -0.04402 15 5PX -0.00148 0.00410 -0.00051 -0.01566 0.01288 16 5PY 0.00004 -0.00045 0.00159 0.00121 -0.01510 17 5PZ 0.00005 0.00031 -0.00044 -0.00262 0.02441 18 6D 0 0.00002 0.00009 0.00192 -0.00113 0.00495 19 6D+1 0.00001 -0.00001 0.00014 -0.00001 0.00875 20 6D-1 0.00000 0.00000 0.00002 -0.00003 -0.00525 21 6D+2 -0.00008 -0.00010 -0.00300 0.00154 0.00422 22 6D-2 -0.00008 0.00001 -0.00119 0.00036 -0.00294 23 7D 0 0.00099 -0.00045 -0.00161 -0.00288 0.00112 24 7D+1 0.00001 0.00006 -0.00006 -0.00013 0.01279 25 7D-1 0.00002 -0.00001 -0.00013 0.00003 0.00031 26 7D+2 -0.00126 0.00054 0.00104 0.00423 0.00234 27 7D-2 -0.00022 -0.00015 0.00068 0.00122 -0.00618 28 2 H 1S -0.00002 0.00010 0.08881 -0.02007 -0.09360 29 2S -0.00263 -0.00103 0.09309 -0.01958 -0.12147 30 3S 0.00235 0.00261 -0.02502 -0.00307 -0.01639 31 4PX 0.00009 0.00024 -0.00148 -0.00214 0.00416 32 4PY 0.00182 0.00009 -0.02154 0.00440 0.01404 33 4PZ -0.00015 -0.00001 0.00167 -0.00037 0.01121 34 3 H 1S 0.00001 0.00017 0.08894 -0.02391 -0.07953 35 2S -0.00333 -0.00076 0.09377 -0.02309 -0.10774 36 3S 0.00284 0.00253 -0.02629 -0.00688 -0.01848 37 4PX 0.00067 0.00017 -0.00713 -0.00071 0.00846 38 4PY -0.00091 -0.00004 0.01100 -0.00259 -0.01517 39 4PZ -0.00152 -0.00010 0.01775 -0.00411 -0.00182 40 4 H 1S 0.00001 0.00014 0.08897 -0.02440 0.17505 41 2S -0.00342 -0.00065 0.09366 -0.02377 0.23209 42 3S 0.00277 0.00223 -0.02599 -0.00378 0.06156 43 4PX 0.00070 0.00013 -0.00728 -0.00061 -0.01341 44 4PY -0.00068 -0.00003 0.00819 -0.00195 0.00666 45 4PZ 0.00164 0.00011 -0.01916 0.00442 -0.02096 46 5 N 1S 0.00005 0.55736 -0.01941 -0.10898 0.00225 47 2S 0.00009 0.46615 -0.03032 -0.17204 0.00357 48 2PX -0.00003 -0.00001 0.01020 -0.01355 -0.00895 49 2PY 0.00002 -0.00108 -0.00645 -0.05401 -0.01241 50 2PZ -0.00001 0.00024 0.00124 0.00988 0.01233 51 3S -0.00064 0.01443 0.08105 0.48583 -0.00940 52 3PX -0.00005 0.00011 0.01645 -0.02323 -0.01508 53 3PY -0.00007 -0.00084 -0.00904 -0.07712 -0.01768 54 3PZ 0.00002 0.00007 0.00191 0.01528 0.01837 55 4S 0.00224 -0.00878 0.06401 0.36486 -0.01591 56 4PX 0.00197 -0.00146 0.00909 -0.01350 -0.00472 57 4PY -0.00031 -0.00069 -0.00354 -0.03019 -0.01090 58 4PZ 0.00005 -0.00001 0.00147 0.00719 0.01237 59 5S -0.00109 0.01073 -0.02475 -0.01054 0.02410 60 5PX -0.00012 0.00643 -0.01914 -0.02709 0.01827 61 5PY 0.00013 0.00003 0.00092 -0.00512 -0.00021 62 5PZ -0.00008 -0.00004 -0.00058 0.00241 -0.00543 63 6D 0 0.00007 -0.00031 -0.00087 -0.00430 -0.00010 64 6D+1 -0.00001 -0.00003 0.00006 -0.00054 0.00052 65 6D-1 0.00001 -0.00005 -0.00020 -0.00140 -0.00028 66 6D+2 -0.00007 0.00009 -0.00007 -0.00370 -0.00068 67 6D-2 0.00002 0.00002 0.00001 0.00049 -0.00027 68 7D 0 -0.00048 0.00038 -0.00457 -0.00929 0.00109 69 7D+1 0.00005 0.00007 -0.00021 -0.00154 0.00349 70 7D-1 -0.00004 -0.00015 -0.00020 -0.00154 -0.00177 71 7D+2 0.00049 -0.00175 0.00630 0.00432 -0.00261 72 7D-2 -0.00012 0.00013 -0.00146 0.00229 -0.00119 73 6 H 1S 0.00001 -0.00020 0.01750 0.11887 0.00991 74 2S -0.00057 -0.00157 0.01544 0.12339 0.01480 75 3S 0.00053 0.00030 0.00051 0.00283 0.00204 76 4PX -0.00015 -0.00005 0.00069 0.00051 -0.00050 77 4PY -0.00005 -0.00162 0.00363 0.02459 0.00130 78 4PZ 0.00001 0.00021 -0.00047 -0.00270 0.00105 79 7 H 1S 0.00002 -0.00003 0.00301 0.03844 0.00383 80 2S 0.00013 0.00048 0.00307 0.04467 0.00486 81 3S 0.00010 0.00100 -0.00469 0.00186 0.00189 82 4PX 0.00004 0.00046 -0.00005 0.00661 0.00046 83 4PY 0.00001 0.00007 -0.00002 -0.00019 -0.00028 84 4PZ -0.00002 0.00017 0.00033 0.00400 0.00043 85 8 H 1S -0.00003 0.00005 0.00413 0.05080 0.00496 86 2S 0.00012 0.00012 0.00205 0.05982 0.00917 87 3S 0.00020 0.00100 -0.00147 -0.00190 0.01055 88 4PX -0.00002 0.00046 -0.00033 0.00882 0.00166 89 4PY 0.00003 0.00006 -0.00024 -0.00434 -0.00106 90 4PZ 0.00008 0.00006 0.00017 -0.00672 -0.00086 6 7 8 9 10 O O O O O Eigenvalues -- -0.51968 -0.44776 -0.35077 -0.27307 -0.20928 1 1 N 1S -0.00030 0.00462 -0.01501 0.02710 0.00134 2 2S -0.00050 0.00734 -0.02429 0.04404 0.00220 3 2PX -0.03421 0.09752 -0.14014 0.17269 0.00800 4 2PY 0.19556 0.02150 -0.05503 0.00867 -0.00139 5 2PZ 0.10959 -0.00618 0.00516 0.00088 -0.01971 6 3S 0.00176 -0.01727 0.07190 -0.13529 -0.00708 7 3PX -0.04944 0.14424 -0.20507 0.25262 0.01135 8 3PY 0.27634 0.02995 -0.07790 0.01264 -0.00197 9 3PZ 0.15488 -0.00865 0.00729 0.00123 -0.02876 10 4S 0.00156 -0.04559 0.10458 -0.18244 -0.01074 11 4PX -0.03112 0.13828 -0.20320 0.25759 0.01229 12 4PY 0.18327 0.03010 -0.05609 0.03629 0.00060 13 4PZ 0.09791 -0.00551 0.00585 -0.00449 0.00240 14 5S 0.05668 0.00943 0.01280 -0.26888 -0.04784 15 5PX -0.01718 0.01265 -0.05086 0.15764 0.02198 16 5PY 0.02885 0.01377 -0.01923 0.00185 -0.00081 17 5PZ 0.01470 -0.00405 0.00456 0.00830 -0.01645 18 6D 0 -0.00593 -0.00014 0.00179 -0.00033 -0.00020 19 6D+1 0.00508 -0.00025 0.00027 0.00031 -0.00304 20 6D-1 -0.00530 0.00010 0.00029 0.00007 0.00164 21 6D+2 -0.00545 -0.00046 0.00089 0.00345 -0.00002 22 6D-2 0.00590 0.00017 -0.00230 -0.00081 -0.00026 23 7D 0 -0.00171 0.00538 0.00065 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0.00001 -0.00000 0.00000 0.00381 0.00456 81 82 83 84 85 81 3S 0.08757 82 4PX 0.00000 0.00043 83 4PY 0.00000 0.00000 0.00012 84 4PZ 0.00000 0.00000 -0.00000 0.00075 85 8 H 1S 0.01620 0.00037 0.00019 0.00325 0.07158 86 2S 0.04641 0.00032 0.00022 0.00389 0.07307 87 3S 0.03658 -0.00002 0.00004 0.00072 0.02042 88 4PX 0.00034 0.00003 -0.00000 0.00003 0.00000 89 4PY 0.00013 0.00001 0.00003 0.00008 0.00000 90 4PZ 0.00093 0.00010 0.00003 0.00012 0.00000 86 87 88 89 90 86 2S 0.15268 87 3S 0.06609 0.05475 88 4PX 0.00000 0.00000 0.00108 89 4PY 0.00000 0.00000 0.00000 0.00043 90 4PZ 0.00000 0.00000 0.00000 -0.00000 0.00106 Gross orbital populations: 1 1 1 N 1S 1.09459 2 2S 0.89641 3 2PX 0.29316 4 2PY 0.25679 5 2PZ 0.25259 6 3S 0.87381 7 3PX 0.63033 8 3PY 0.56459 9 3PZ 0.55773 10 4S 0.61842 11 4PX 0.55714 12 4PY 0.36968 13 4PZ 0.34573 14 5S 0.10440 15 5PX 0.10920 16 5PY 0.03165 17 5PZ 0.02016 18 6D 0 0.00096 19 6D+1 0.00151 20 6D-1 0.00086 21 6D+2 0.00098 22 6D-2 0.00066 23 7D 0 0.00188 24 7D+1 0.01070 25 7D-1 -0.00003 26 7D+2 0.00522 27 7D-2 0.00706 28 2 H 1S 0.27509 29 2S 0.40674 30 3S -0.00642 31 4PX 0.01131 32 4PY 0.02374 33 4PZ 0.00719 34 3 H 1S 0.27508 35 2S 0.41415 36 3S 0.00997 37 4PX 0.01433 38 4PY 0.01095 39 4PZ 0.01766 40 4 H 1S 0.27523 41 2S 0.41548 42 3S 0.01194 43 4PX 0.01448 44 4PY 0.00922 45 4PZ 0.01930 46 5 N 1S 1.09572 47 2S 0.89557 48 2PX 0.08000 49 2PY 0.26256 50 2PZ 0.33450 51 3S 1.01927 52 3PX 0.21569 53 3PY 0.56110 54 3PZ 0.69054 55 4S 0.84232 56 4PX 0.19944 57 4PY 0.40105 58 4PZ 0.66572 59 5S -0.08502 60 5PX 0.01648 61 5PY 0.04975 62 5PZ 0.17348 63 6D 0 0.00056 64 6D+1 0.00006 65 6D-1 0.00024 66 6D+2 0.00216 67 6D-2 0.00009 68 7D 0 0.00584 69 7D+1 0.00153 70 7D-1 0.00184 71 7D+2 0.02175 72 7D-2 0.00206 73 6 H 1S 0.27601 74 2S 0.43074 75 3S 0.06844 76 4PX 0.00506 77 4PY 0.02216 78 4PZ 0.01725 79 7 H 1S 0.24318 80 2S 0.48622 81 3S 0.24148 82 4PX 0.00491 83 4PY 0.00154 84 4PZ 0.00954 85 8 H 1S 0.24173 86 2S 0.47753 87 3S 0.17844 88 4PX 0.01317 89 4PY 0.00396 90 4PZ 0.01271 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.048013 0.371024 0.294430 0.300014 -0.552839 0.046459 2 H 0.371024 0.398998 -0.019132 -0.019748 -0.013864 0.002456 3 H 0.294430 -0.019132 0.454049 -0.015204 0.036458 -0.006473 4 H 0.300014 -0.019748 -0.015204 0.455987 0.031222 -0.004971 5 N -0.552839 -0.013864 0.036458 0.031222 7.958050 0.183890 6 H 0.046459 0.002456 -0.006473 -0.004971 0.183890 0.596487 7 H 0.052059 -0.000926 -0.001317 -0.000487 -0.129092 0.010043 8 H 0.047008 -0.001166 -0.000673 -0.001162 -0.059508 -0.008222 7 8 1 N 0.052059 0.047008 2 H -0.000926 -0.001166 3 H -0.001317 -0.000673 4 H -0.000487 -0.001162 5 N -0.129092 -0.059508 6 H 0.010043 -0.008222 7 H 0.706065 0.350525 8 H 0.350525 0.600739 Mulliken charges: 1 1 N -0.606170 2 H 0.282358 3 H 0.257861 4 H 0.254349 5 N -0.454318 6 H 0.180329 7 H 0.013130 8 H 0.072459 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.188398 5 N -0.188398 Electronic spatial extent (au): = 160.9822 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.4317 Y= -0.9615 Z= 0.3838 Tot= 3.5845 Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.1274 YY= -14.3449 ZZ= -16.4540 XY= 0.9476 XZ= -0.5273 YZ= -0.0632 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5147 YY= 0.2972 ZZ= -1.8119 XY= 0.9476 XZ= -0.5273 YZ= -0.0632 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.1279 YYY= -0.1579 ZZZ= 0.9180 XYY= 4.8179 XXY= -1.2610 XXZ= 0.7333 XZZ= 7.0317 YZZ= -1.2904 YYZ= -0.0052 XYZ= -0.0577 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -180.0471 YYYY= -22.8866 ZZZZ= -26.8047 XXXY= -1.6002 XXXZ= -0.5453 YYYX= 3.3450 YYYZ= -0.3833 ZZZX= -0.7123 ZZZY= -0.1217 XXYY= -31.6743 XXZZ= -31.4121 YYZZ= -8.7053 XXYZ= 0.5123 YYXZ= -0.7546 ZZXY= -1.2294 N-N= 4.439074703038D+01 E-N=-3.527478150700D+02 KE= 1.125200550720D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.354540 22.051466 2 O -14.300725 22.061022 3 O -0.909467 1.859274 4 O -0.750156 1.846071 5 O -0.520283 1.370507 6 O -0.519680 1.370280 7 O -0.447757 0.929219 8 O -0.350766 1.492736 9 O -0.273069 1.773387 10 O -0.209285 1.506065 11 V -0.023585 1.194931 12 V 0.017404 1.355941 13 V 0.063630 0.463844 14 V 0.070665 0.428723 15 V 0.072952 0.525490 16 V 0.102018 0.642465 17 V 0.117004 0.365733 18 V 0.126657 0.709064 19 V 0.143382 0.672961 20 V 0.151274 0.572416 21 V 0.188521 0.508912 22 V 0.207324 0.744550 23 V 0.240408 0.638176 24 V 0.249784 0.615020 25 V 0.349557 0.759569 26 V 0.462914 1.062816 27 V 0.471144 1.063464 28 V 0.504088 1.214887 29 V 0.553964 1.256873 30 V 0.583813 1.420460 31 V 0.662498 2.136952 32 V 0.664959 2.121070 33 V 0.735811 1.849608 34 V 0.762861 2.265155 35 V 0.784517 1.730531 36 V 0.802305 1.713114 37 V 0.892624 1.993901 38 V 0.929887 2.235383 39 V 0.977703 1.641817 40 V 0.986471 2.910962 41 V 1.062787 1.844410 42 V 1.123545 1.964241 43 V 1.191331 2.514533 44 V 1.232101 1.934452 45 V 1.338168 2.037713 46 V 1.376696 2.084236 47 V 1.389320 2.087491 48 V 1.463396 2.163453 49 V 1.489320 2.183870 50 V 1.528195 2.370545 51 V 1.643197 2.333803 52 V 1.716814 2.418988 53 V 1.744841 2.411562 54 V 1.809467 2.403875 55 V 1.906907 2.553130 56 V 1.956105 2.730965 57 V 2.016671 2.857850 58 V 2.085136 2.873892 59 V 2.168856 3.191408 60 V 2.234317 3.075580 61 V 2.299167 3.373173 62 V 2.342455 3.419234 63 V 2.451226 4.553486 64 V 2.463542 4.442069 65 V 2.472069 4.520811 66 V 2.531471 4.587018 67 V 2.597277 3.779678 68 V 2.642608 3.945718 69 V 2.744128 4.057164 70 V 2.826390 4.558823 71 V 2.863154 4.405471 72 V 3.071546 4.157758 73 V 3.852697 8.869342 74 V 3.968031 8.639758 75 V 4.065979 9.021727 76 V 4.346085 8.898606 77 V 4.550401 8.562416 78 V 4.560745 8.616298 79 V 4.746852 7.285304 80 V 4.751289 7.290542 81 V 4.842844 7.287476 82 V 5.003081 7.536400 83 V 5.054155 7.666109 84 V 5.123832 7.508521 85 V 5.154141 7.765765 86 V 5.175044 8.152575 87 V 5.221164 7.978348 88 V 5.569347 8.027534 89 V 35.473315 88.997012 90 V 35.615663 89.027129 Total kinetic energy from orbitals= 1.125200550720D+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: H6N2 TS4 Storage needed: 24780 in NPA, 32761 in NBO (********** available) GSVD: LWork= 420 too small for GESVD, short by 14400 words or 14400 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99954 -14.18576 2 N 1 S Val( 2S) 1.43934 -0.65079 3 N 1 S Ryd( 3S) 0.00225 0.62701 4 N 1 S Ryd( 4S) 0.00019 0.73595 5 N 1 S Ryd( 5S) 0.00000 35.29144 6 N 1 px Val( 2p) 1.57983 -0.25892 7 N 1 px Ryd( 4p) 0.00520 0.53377 8 N 1 px Ryd( 3p) 0.00064 0.44840 9 N 1 px Ryd( 5p) 0.00004 3.92010 10 N 1 py Val( 2p) 1.39974 -0.24326 11 N 1 py Ryd( 4p) 0.00153 0.46321 12 N 1 py Ryd( 3p) 0.00001 0.40881 13 N 1 py Ryd( 5p) 0.00001 4.22483 14 N 1 pz Val( 2p) 1.37567 -0.23677 15 N 1 pz Ryd( 4p) 0.00133 0.51642 16 N 1 pz Ryd( 3p) 0.00003 0.40129 17 N 1 pz Ryd( 5p) 0.00002 4.23602 18 N 1 dxy Ryd( 3d) 0.00125 1.89291 19 N 1 dxy Ryd( 4d) 0.00004 4.34146 20 N 1 dxz Ryd( 3d) 0.00154 2.01212 21 N 1 dxz Ryd( 4d) 0.00001 4.39690 22 N 1 dyz Ryd( 3d) 0.00008 2.03136 23 N 1 dyz Ryd( 4d) 0.00014 4.41897 24 N 1 dx2y2 Ryd( 3d) 0.00070 2.01451 25 N 1 dx2y2 Ryd( 4d) 0.00005 4.61367 26 N 1 dz2 Ryd( 3d) 0.00032 2.07727 27 N 1 dz2 Ryd( 4d) 0.00011 4.63191 28 H 2 S Val( 1S) 0.60818 0.07257 29 H 2 S Ryd( 2S) 0.00071 0.87256 30 H 2 S Ryd( 3S) 0.00011 1.86871 31 H 2 px Ryd( 2p) 0.00033 1.75904 32 H 2 py Ryd( 2p) 0.00059 2.68305 33 H 2 pz Ryd( 2p) 0.00021 1.79282 34 H 3 S Val( 1S) 0.62103 0.06062 35 H 3 S Ryd( 2S) 0.00063 0.67762 36 H 3 S Ryd( 3S) 0.00013 2.05666 37 H 3 px Ryd( 2p) 0.00053 1.88486 38 H 3 py Ryd( 2p) 0.00028 1.97537 39 H 3 pz Ryd( 2p) 0.00045 2.34290 40 H 4 S Val( 1S) 0.62295 0.05953 41 H 4 S Ryd( 2S) 0.00060 0.68403 42 H 4 S Ryd( 3S) 0.00013 2.04537 43 H 4 px Ryd( 2p) 0.00056 1.88484 44 H 4 py Ryd( 2p) 0.00026 1.87700 45 H 4 pz Ryd( 2p) 0.00047 2.43167 46 N 5 S Cor( 1S) 1.99985 -14.14311 47 N 5 S Val( 2S) 1.82361 -0.67838 48 N 5 S Ryd( 4S) 0.00591 0.93406 49 N 5 S Ryd( 3S) 0.00077 0.89248 50 N 5 S Ryd( 5S) 0.00000 35.13150 51 N 5 px Val( 2p) 0.64544 -0.12394 52 N 5 px Ryd( 3p) 0.00107 0.71450 53 N 5 px Ryd( 4p) 0.00034 0.82089 54 N 5 px Ryd( 5p) 0.00004 3.70465 55 N 5 py Val( 2p) 1.45049 -0.14146 56 N 5 py Ryd( 3p) 0.00649 0.40898 57 N 5 py Ryd( 4p) 0.00015 0.80427 58 N 5 py Ryd( 5p) 0.00008 3.81353 59 N 5 pz Val( 2p) 1.91410 -0.19122 60 N 5 pz Ryd( 3p) 0.00234 0.46816 61 N 5 pz Ryd( 4p) 0.00004 0.75917 62 N 5 pz Ryd( 5p) 0.00006 3.66193 63 N 5 dxy Ryd( 3d) 0.00046 1.53148 64 N 5 dxy Ryd( 4d) 0.00002 4.78243 65 N 5 dxz Ryd( 3d) 0.00013 1.54028 66 N 5 dxz Ryd( 4d) 0.00001 4.85330 67 N 5 dyz Ryd( 3d) 0.00169 1.45190 68 N 5 dyz Ryd( 4d) 0.00006 4.60133 69 N 5 dx2y2 Ryd( 3d) 0.00135 1.98219 70 N 5 dx2y2 Ryd( 4d) 0.00024 5.18616 71 N 5 dz2 Ryd( 3d) 0.00095 1.67243 72 N 5 dz2 Ryd( 4d) 0.00003 4.90162 73 H 6 S Val( 1S) 0.69824 0.08890 74 H 6 S Ryd( 3S) 0.00121 2.09352 75 H 6 S Ryd( 2S) 0.00034 0.68593 76 H 6 px Ryd( 2p) 0.00042 1.82850 77 H 6 py Ryd( 2p) 0.00084 2.68098 78 H 6 pz Ryd( 2p) 0.00159 1.68511 79 H 7 S Val( 1S) 0.90674 -0.06402 80 H 7 S Ryd( 2S) 0.00318 0.54391 81 H 7 S Ryd( 3S) 0.00004 2.14280 82 H 7 px Ryd( 2p) 0.00044 2.00517 83 H 7 py Ryd( 2p) 0.00022 1.55730 84 H 7 pz Ryd( 2p) 0.00106 2.13588 85 H 8 S Val( 1S) 0.85837 -0.03410 86 H 8 S Ryd( 2S) 0.00149 0.43783 87 H 8 S Ryd( 3S) 0.00011 2.29277 88 H 8 px Ryd( 2p) 0.00049 2.07198 89 H 8 py Ryd( 2p) 0.00057 1.63447 90 H 8 pz Ryd( 2p) 0.00116 2.25559 WARNING: Population inversion found on atom N 1 Population inversion found on atom N 5 Population inversion found on atom H 6 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.80962 1.99954 5.79458 0.01550 7.80962 H 2 0.38987 0.00000 0.60818 0.00195 0.61013 H 3 0.37695 0.00000 0.62103 0.00202 0.62305 H 4 0.37503 0.00000 0.62295 0.00202 0.62497 N 5 -0.85574 1.99985 5.83365 0.02224 7.85574 H 6 0.29737 0.00000 0.69824 0.00439 0.70263 H 7 0.08832 0.00000 0.90674 0.00493 0.91168 H 8 0.13781 0.00000 0.85837 0.00381 0.86219 ======================================================================= * Total * -0.00000 3.99939 15.94375 0.05686 20.00000 Natural Population -------------------------------------------------------- Core 3.99939 ( 99.9847% of 4) Valence 15.94375 ( 99.6484% of 16) Natural Minimal Basis 19.94314 ( 99.7157% of 20) Natural Rydberg Basis 0.05686 ( 0.2843% of 20) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.44)2p( 4.36)4p( 0.01) H 2 1S( 0.61) H 3 1S( 0.62) H 4 1S( 0.62) N 5 [core]2S( 1.82)2p( 4.01)3p( 0.01)4S( 0.01) H 6 1S( 0.70) H 7 1S( 0.91) H 8 1S( 0.86) 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 18.79148 1.20852 2 5 0 3 1 2 0.64 2(2) 1.90 18.79148 1.20852 2 5 0 3 1 2 0.64 3(1) 1.80 18.79148 1.20852 2 5 0 3 1 2 0.64 4(2) 1.80 18.79148 1.20852 2 5 0 3 1 2 0.64 5(1) 1.70 18.79148 1.20852 2 5 0 3 1 2 0.64 6(2) 1.70 18.79148 1.20852 2 5 0 3 1 2 0.64 7(1) 1.60 19.22742 0.77258 2 5 0 3 0 1 0.47 8(2) 1.60 19.22742 0.77258 2 5 0 3 0 1 0.47 9(1) 1.50 19.22742 0.77258 2 5 0 3 0 1 0.47 10(2) 1.50 19.22742 0.77258 2 5 0 3 0 1 0.47 11(1) 1.60 19.22742 0.77258 2 5 0 3 0 1 0.47 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 3.99936 ( 99.984% of 4) Valence Lewis 15.22806 ( 95.175% of 16) ================== ============================ Total Lewis 19.22742 ( 96.137% of 20) ----------------------------------------------------- Valence non-Lewis 0.74409 ( 3.720% of 20) Rydberg non-Lewis 0.02849 ( 0.142% of 20) ================== ============================ Total non-Lewis 0.77258 ( 3.863% of 20) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99404) BD ( 1) N 1 - H 2 ( 69.59%) 0.8342* N 1 s( 29.47%)p 2.39( 70.45%)d 0.00( 0.08%) 0.0002 0.5427 0.0125 -0.0006 0.0002 0.0767 -0.0001 0.0038 -0.0027 0.8331 -0.0219 0.0008 0.0004 -0.0637 0.0014 0.0001 -0.0001 0.0201 -0.0029 -0.0014 0.0001 -0.0020 -0.0012 -0.0162 -0.0043 -0.0054 -0.0061 ( 30.41%) 0.5514* H 2 s( 99.92%)p 0.00( 0.08%) 0.9996 0.0012 -0.0003 0.0022 -0.0284 0.0025 2. (1.99778) BD ( 1) N 1 - H 3 ( 69.03%) 0.8309* N 1 s( 24.92%)p 3.01( 75.00%)d 0.00( 0.07%) -0.0001 0.4991 0.0095 0.0006 -0.0001 0.3498 0.0028 0.0046 -0.0025 -0.4087 0.0136 -0.0004 -0.0007 -0.6782 0.0203 -0.0008 -0.0008 -0.0134 0.0011 -0.0206 -0.0006 0.0060 0.0073 0.0011 0.0008 0.0061 0.0028 ( 30.97%) 0.5565* H 3 s( 99.92%)p 0.00( 0.08%) 0.9996 0.0011 -0.0001 -0.0061 0.0138 0.0237 3. (1.99757) BD ( 1) N 1 - H 4 ( 68.96%) 0.8304* N 1 s( 24.60%)p 3.06( 75.33%)d 0.00( 0.07%) -0.0002 0.4959 0.0085 0.0001 -0.0001 0.3597 0.0038 0.0043 -0.0025 -0.2997 0.0107 -0.0002 -0.0006 0.7303 -0.0223 0.0012 0.0009 -0.0100 0.0010 0.0224 0.0006 -0.0039 -0.0061 0.0020 0.0019 0.0073 0.0045 ( 31.04%) 0.5572* H 4 s( 99.92%)p 0.00( 0.08%) 0.9996 0.0012 -0.0001 -0.0065 0.0102 -0.0253 4. (1.99769) BD ( 1) N 5 - H 6 ( 65.08%) 0.8067* N 5 s( 22.51%)p 3.44( 77.35%)d 0.01( 0.14%) 0.0000 -0.4739 0.0103 0.0186 -0.0001 0.0380 -0.0014 0.0029 -0.0007 0.8718 -0.0524 0.0074 0.0013 -0.0957 0.0046 -0.0012 0.0002 -0.0074 0.0006 0.0028 -0.0013 0.0100 0.0007 0.0248 0.0096 0.0227 0.0003 ( 34.92%) 0.5910* H 6 s( 99.89%)p 0.00( 0.11%) -0.9994 -0.0009 -0.0007 -0.0010 -0.0336 0.0040 5. (1.68255) BD ( 1) H 7 - H 8 ( 51.51%) 0.7177* H 7 s( 99.86%)p 0.00( 0.14%) 0.9993 -0.0101 0.0004 0.0150 0.0055 0.0331 ( 48.49%) 0.6964* H 8 s( 99.83%)p 0.00( 0.17%) 0.9992 -0.0010 0.0009 -0.0021 -0.0173 -0.0369 6. (1.99952) CR ( 1) N 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0008 0.0000 0.0000 -0.0000 0.0016 0.0001 -0.0000 0.0000 0.0001 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 7. (1.99985) CR ( 1) N 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -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. (1.65854) LP ( 1) N 1 s( 21.05%)p 3.75( 78.93%)d 0.00( 0.01%) 0.0017 0.4580 -0.0284 -0.0000 -0.0000 -0.8595 -0.0498 0.0055 -0.0002 -0.2173 -0.0140 -0.0013 -0.0000 0.0239 0.0014 -0.0000 0.0001 -0.0058 0.0008 0.0009 -0.0002 0.0001 0.0001 -0.0082 0.0014 0.0063 -0.0005 9. (1.99204) LP ( 1) N 5 s( 66.23%)p 0.51( 33.73%)d 0.00( 0.04%) 0.0000 0.8138 0.0033 0.0062 -0.0000 0.0189 0.0009 0.0006 0.0020 0.3957 0.0171 0.0056 0.0053 -0.4240 -0.0148 -0.0018 0.0008 -0.0025 0.0010 0.0006 0.0000 0.0134 -0.0024 0.0109 -0.0022 -0.0077 0.0029 10. (1.90784) LP ( 2) N 5 s( 11.10%)p 8.00( 88.82%)d 0.01( 0.08%) 0.0002 0.3331 0.0029 0.0023 0.0000 0.0033 0.0026 0.0017 -0.0003 0.2799 0.0084 0.0016 0.0023 0.8996 0.0216 -0.0029 -0.0053 -0.0015 0.0001 -0.0065 0.0006 -0.0252 0.0048 0.0072 -0.0014 0.0065 -0.0005 11. (0.64470) LP*( 3) N 5 s( 0.03%)p99.99( 99.91%)d 1.77( 0.06%) -0.0000 -0.0013 0.0184 -0.0019 -0.0002 -0.9984 0.0125 0.0166 -0.0046 0.0412 -0.0099 0.0023 -0.0011 -0.0086 -0.0017 0.0031 -0.0004 0.0228 -0.0038 -0.0059 -0.0006 0.0002 0.0006 0.0046 -0.0016 -0.0030 0.0022 12. (0.00194) RY*( 1) N 1 s( 13.42%)p 4.75( 63.81%)d 1.70( 22.77%) -0.0000 0.0123 0.3565 0.0829 -0.0107 -0.0447 0.6270 0.4638 0.0438 0.0040 0.1261 -0.0539 -0.0637 0.0005 0.0270 0.0484 0.0032 -0.2395 0.0590 0.0302 -0.0055 -0.0018 0.0042 0.3433 -0.0560 -0.1960 0.0808 13. (0.00069) RY*( 2) N 1 s( 20.88%)p 2.34( 48.84%)d 1.45( 30.27%) 0.0000 -0.0177 0.2112 0.4046 0.0155 0.0217 -0.6167 0.2987 -0.0451 0.0151 -0.0654 -0.0134 -0.0764 -0.0046 0.0140 0.0647 0.0383 -0.4688 0.1622 0.1686 -0.0424 0.0122 -0.0249 -0.0247 -0.0658 -0.0422 0.1375 14. (0.00047) RY*( 3) N 1 s( 48.27%)p 0.68( 32.61%)d 0.40( 19.13%) -0.0000 0.0011 0.5914 -0.3643 0.0126 -0.0180 -0.1977 -0.2592 0.1295 0.0021 0.4219 -0.0395 0.0282 -0.0127 -0.0372 0.0970 0.1066 0.1297 -0.0119 0.3844 -0.0603 0.0639 -0.1016 0.0466 0.0672 -0.0419 -0.0058 15. (0.00040) RY*( 4) N 1 s( 11.23%)p 2.56( 28.70%)d 5.35( 60.07%) -0.0000 -0.0022 0.3171 -0.1083 0.0062 -0.0072 -0.1600 -0.0318 0.0505 0.0060 0.1895 0.0022 -0.0229 0.0131 -0.3660 -0.2193 -0.1978 -0.1255 0.0502 -0.7253 0.1030 -0.1010 0.1803 -0.0062 0.0435 -0.0001 -0.0321 16. (0.00000) RY*( 5) N 1 s( 99.95%)p 0.00( 0.04%)d 0.00( 0.00%) 17. (0.00000) RY*( 6) N 1 s( 1.57%)p62.60( 98.28%)d 0.09( 0.15%) 18. (0.00000) RY*( 7) N 1 s( 35.02%)p 1.85( 64.91%)d 0.00( 0.07%) 19. (0.00000) RY*( 8) N 1 s( 0.41%)p99.99( 99.54%)d 0.14( 0.06%) 20. (0.00000) RY*( 9) N 1 s( 0.58%)p99.99( 99.14%)d 0.48( 0.28%) 21. (0.00000) RY*(10) N 1 s( 2.48%)p34.51( 85.50%)d 4.85( 12.02%) 22. (0.00000) RY*(11) N 1 s( 0.17%)p99.99( 93.47%)d37.58( 6.36%) 23. (0.00000) RY*(12) N 1 s( 0.01%)p99.99( 95.36%)d99.99( 4.63%) 24. (0.00000) RY*(13) N 1 s( 9.32%)p 2.81( 26.19%)d 6.92( 64.49%) 25. (0.00000) RY*(14) N 1 s( 0.56%)p 3.21( 1.81%)d99.99( 97.63%) 26. (0.00000) RY*(15) N 1 s( 17.20%)p 1.87( 32.24%)d 2.94( 50.56%) 27. (0.00000) RY*(16) N 1 s( 0.03%)p10.28( 0.36%)d99.99( 99.61%) 28. (0.00000) RY*(17) N 1 s( 0.01%)p24.87( 0.32%)d99.99( 99.67%) 29. (0.00000) RY*(18) N 1 s( 0.02%)p59.86( 1.04%)d99.99( 98.94%) 30. (0.00000) RY*(19) N 1 s( 29.84%)p 0.68( 20.33%)d 1.67( 49.82%) 31. (0.00000) RY*(20) N 1 s( 0.32%)p 2.57( 0.82%)d99.99( 98.87%) 32. (0.00000) RY*(21) N 1 s( 1.07%)p 2.08( 2.23%)d90.36( 96.70%) 33. (0.00000) RY*(22) N 1 s( 7.59%)p 0.63( 4.75%)d11.56( 87.67%) 34. (0.00093) RY*( 1) H 2 s( 71.87%)p 0.39( 28.13%) -0.0048 0.8462 -0.0513 -0.5019 -0.1712 0.0056 35. (0.00020) RY*( 2) H 2 s( 56.64%)p 0.77( 43.36%) 0.0041 0.4493 0.6037 0.6259 0.2047 -0.0003 36. (0.00020) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0004 0.0021 0.0053 0.0161 -0.0711 -0.9973 37. (0.00009) RY*( 4) H 2 s( 34.35%)p 1.91( 65.65%) 38. (0.00003) RY*( 5) H 2 s( 37.22%)p 1.69( 62.78%) 39. (0.00104) RY*( 1) H 3 s( 56.33%)p 0.78( 43.67%) -0.0053 0.7474 -0.0690 -0.6606 0.0150 0.0102 40. (0.00023) RY*( 2) H 3 s( 4.15%)p23.09( 95.85%) 0.0029 0.1215 0.1635 0.1299 0.7961 -0.5548 41. (0.00019) RY*( 3) H 3 s( 73.78%)p 0.36( 26.22%) -0.0001 0.4629 0.7235 0.4475 -0.1587 0.1917 42. (0.00005) RY*( 4) H 3 s( 51.99%)p 0.92( 48.01%) 43. (0.00001) RY*( 5) H 3 s( 13.83%)p 6.23( 86.17%) 44. (0.00104) RY*( 1) H 4 s( 53.23%)p 0.88( 46.77%) -0.0056 0.7258 -0.0748 -0.6838 0.0003 -0.0096 45. (0.00023) RY*( 2) H 4 s( 1.94%)p50.47( 98.06%) 0.0023 0.0858 0.1098 0.0734 0.8884 0.4312 46. (0.00019) RY*( 3) H 4 s( 77.81%)p 0.29( 22.19%) -0.0001 0.4856 0.7364 0.4368 -0.1053 -0.1416 47. (0.00005) RY*( 4) H 4 s( 54.33%)p 0.84( 45.67%) 48. (0.00001) RY*( 5) H 4 s( 12.76%)p 6.84( 87.24%) 49. (0.00877) RY*( 1) N 5 s( 61.86%)p 0.55( 34.02%)d 0.07( 4.12%) -0.0000 -0.0200 0.7853 -0.0395 0.0008 0.0150 0.3230 0.0622 -0.0103 0.0121 0.4778 0.0171 0.0105 -0.0032 -0.0389 -0.0349 -0.0098 0.0065 0.0159 -0.0163 0.0132 0.0027 -0.0116 -0.1459 -0.1083 0.0783 0.0337 50. (0.00101) RY*( 2) N 5 s( 0.24%)p99.99( 98.44%)d 5.54( 1.32%) 0.0000 0.0040 0.0383 -0.0301 -0.0012 -0.0014 -0.0874 0.0304 -0.0165 -0.0013 0.0703 0.0043 0.0058 -0.0249 0.9824 -0.0030 0.0693 0.0022 -0.0059 -0.0928 -0.0644 0.0122 -0.0141 -0.0033 0.0073 -0.0060 0.0003 51. (0.00050) RY*( 3) N 5 s( 38.55%)p 1.39( 53.55%)d 0.21( 7.90%) -0.0000 -0.0205 -0.3090 0.5380 0.0086 -0.0253 0.0666 -0.4352 0.1764 0.0117 0.5473 -0.0540 0.0839 -0.0017 0.0156 -0.0098 0.0008 -0.2481 -0.0090 0.0389 -0.0103 0.0204 -0.0099 0.0009 -0.0396 0.1145 -0.0241 52. (0.00026) RY*( 4) N 5 s( 40.60%)p 0.97( 39.47%)d 0.49( 19.92%) 0.0000 0.0235 0.3380 0.5397 0.0027 0.0033 -0.2308 -0.2659 0.1119 -0.0205 -0.4754 0.0283 -0.1640 0.0023 0.0265 -0.0576 0.0098 0.1822 0.0770 -0.0178 0.0192 -0.0133 -0.0184 -0.3708 -0.0913 0.1142 0.0087 53. (0.00002) RY*( 5) N 5 s( 1.17%)p79.85( 93.35%)d 4.69( 5.48%) 54. (0.00000) RY*( 6) N 5 s( 3.19%)p30.37( 96.80%)d 0.01( 0.02%) 55. (0.00000) RY*( 7) N 5 s( 99.99%)p 0.00( 0.01%)d 0.00( 0.00%) 56. (0.00000) RY*( 8) N 5 s( 0.28%)p99.99( 99.59%)d 0.45( 0.13%) 57. (0.00000) RY*( 9) N 5 s( 0.63%)p99.99( 98.59%)d 1.24( 0.78%) 58. (0.00000) RY*(10) N 5 s( 34.16%)p 1.89( 64.50%)d 0.04( 1.35%) 59. (0.00000) RY*(11) N 5 s( 0.38%)p99.99( 99.48%)d 0.38( 0.14%) 60. (0.00000) RY*(12) N 5 s( 0.01%)p 1.00( 99.99%)d 0.00( 0.01%) 61. (0.00000) RY*(13) N 5 s( 3.22%)p 2.23( 7.18%)d27.85( 89.60%) 62. (0.00000) RY*(14) N 5 s( 0.32%)p 0.97( 0.31%)d99.99( 99.36%) 63. (0.00000) RY*(15) N 5 s( 0.17%)p 6.12( 1.03%)d99.99( 98.80%) 64. (0.00000) RY*(16) N 5 s( 0.04%)p12.10( 0.52%)d99.99( 99.44%) 65. (0.00000) RY*(17) N 5 s( 0.01%)p15.49( 0.20%)d99.99( 99.79%) 66. (0.00000) RY*(18) N 5 s( 0.04%)p 1.30( 0.05%)d99.99( 99.91%) 67. (0.00000) RY*(19) N 5 s( 12.33%)p 0.56( 6.88%)d 6.55( 80.79%) 68. (0.00000) RY*(20) N 5 s( 1.40%)p 1.02( 1.42%)d69.48( 97.18%) 69. (0.00001) RY*(21) N 5 s( 1.38%)p 3.39( 4.67%)d68.22( 93.95%) 70. (0.00000) RY*(22) N 5 s( 0.18%)p 0.69( 0.12%)d99.99( 99.70%) 71. (0.00162) RY*( 1) H 6 s( 3.32%)p29.12( 96.68%) 0.0005 0.1655 0.0762 -0.0141 0.0956 0.9785 72. (0.00122) RY*( 2) H 6 s( 94.53%)p 0.06( 5.47%) 0.0003 0.9719 -0.0246 -0.1636 -0.0482 -0.1601 73. (0.00041) RY*( 3) H 6 s( 20.09%)p 3.98( 79.91%) 0.0018 0.1493 0.4226 0.8877 -0.0989 -0.0357 74. (0.00032) RY*( 4) H 6 s( 81.70%)p 0.22( 18.30%) -0.0002 -0.0595 0.9019 -0.4227 -0.0063 -0.0657 75. (0.00002) RY*( 5) H 6 s( 0.48%)p99.99( 99.52%) 76. (0.00331) RY*( 1) H 7 s( 98.67%)p 0.01( 1.33%) 0.0115 0.9933 0.0020 -0.0987 -0.0585 0.0111 77. (0.00035) RY*( 2) H 7 s( 11.00%)p 8.09( 89.00%) -0.0067 -0.0956 0.3175 -0.5903 -0.5170 0.5238 78. (0.00016) RY*( 3) H 7 s( 0.73%)p99.99( 99.27%) 0.0061 -0.0188 0.0829 -0.6413 0.7622 -0.0239 79. (0.00000) RY*( 4) H 7 s( 72.10%)p 0.39( 27.90%) 80. (0.00000) RY*( 5) H 7 s( 17.65%)p 4.67( 82.35%) 81. (0.00171) RY*( 1) H 8 s( 83.69%)p 0.19( 16.31%) 0.0016 0.9141 0.0372 -0.2997 -0.2287 0.1446 82. (0.00049) RY*( 2) H 8 s( 23.00%)p 3.35( 77.00%) -0.0150 -0.3209 0.3561 -0.7976 -0.3061 -0.2001 83. (0.00025) RY*( 3) H 8 s( 4.08%)p23.53( 95.92%) -0.0008 0.1649 -0.1164 -0.3364 0.8288 -0.3989 84. (0.00005) RY*( 4) H 8 s( 76.85%)p 0.30( 23.15%) 85. (0.00000) RY*( 5) H 8 s( 12.55%)p 6.97( 87.45%) 86. (0.00333) BD*( 1) N 1 - H 2 ( 30.41%) 0.5514* N 1 s( 29.47%)p 2.39( 70.45%)d 0.00( 0.08%) -0.0002 -0.5427 -0.0125 0.0006 -0.0002 -0.0767 0.0001 -0.0038 0.0027 -0.8331 0.0219 -0.0008 -0.0004 0.0637 -0.0014 -0.0001 0.0001 -0.0201 0.0029 0.0014 -0.0001 0.0020 0.0012 0.0162 0.0043 0.0054 0.0061 ( 69.59%) -0.8342* H 2 s( 99.92%)p 0.00( 0.08%) -0.9996 -0.0012 0.0003 -0.0022 0.0284 -0.0025 87. (0.00414) BD*( 1) N 1 - H 3 ( 30.97%) 0.5565* N 1 s( 24.92%)p 3.01( 75.00%)d 0.00( 0.07%) 0.0001 -0.4991 -0.0095 -0.0006 0.0001 -0.3498 -0.0028 -0.0046 0.0025 0.4087 -0.0136 0.0004 0.0007 0.6782 -0.0203 0.0008 0.0008 0.0134 -0.0011 0.0206 0.0006 -0.0060 -0.0073 -0.0011 -0.0008 -0.0061 -0.0028 ( 69.03%) -0.8309* H 3 s( 99.92%)p 0.00( 0.08%) -0.9996 -0.0011 0.0001 0.0061 -0.0138 -0.0237 88. (0.00485) BD*( 1) N 1 - H 4 ( 31.04%) 0.5572* N 1 s( 24.60%)p 3.06( 75.33%)d 0.00( 0.07%) 0.0002 -0.4959 -0.0085 -0.0001 0.0001 -0.3597 -0.0038 -0.0043 0.0025 0.2997 -0.0107 0.0002 0.0006 -0.7303 0.0223 -0.0012 -0.0009 0.0100 -0.0010 -0.0224 -0.0006 0.0039 0.0061 -0.0020 -0.0019 -0.0073 -0.0045 ( 68.96%) -0.8304* H 4 s( 99.92%)p 0.00( 0.08%) -0.9996 -0.0012 0.0001 0.0065 -0.0102 0.0253 89. (0.00209) BD*( 1) N 5 - H 6 ( 34.92%) 0.5910* N 5 s( 22.51%)p 3.44( 77.35%)d 0.01( 0.14%) -0.0000 0.4739 -0.0103 -0.0186 0.0001 -0.0380 0.0014 -0.0029 0.0007 -0.8718 0.0524 -0.0074 -0.0013 0.0957 -0.0046 0.0012 -0.0002 0.0074 -0.0006 -0.0028 0.0013 -0.0100 -0.0007 -0.0248 -0.0096 -0.0227 -0.0003 ( 65.08%) -0.8067* H 6 s( 99.89%)p 0.00( 0.11%) 0.9994 0.0009 0.0007 0.0010 0.0336 -0.0040 90. (0.08497) BD*( 1) H 7 - H 8 ( 48.49%) 0.6964* H 7 s( 99.86%)p 0.00( 0.14%) -0.9993 0.0101 -0.0004 -0.0150 -0.0055 -0.0331 ( 51.51%) -0.7177* H 8 s( 99.83%)p 0.00( 0.17%) -0.9992 0.0010 -0.0009 0.0021 0.0173 0.0369 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) N 1 - H 2 94.4 80.8 94.4 84.5 3.7 -- -- -- 2. BD ( 1) N 1 - H 3 142.2 310.0 141.1 311.8 1.6 -- -- -- 3. BD ( 1) N 1 - H 4 31.8 319.2 33.3 321.6 1.9 -- -- -- 8. LP ( 1) N 1 -- -- 88.4 194.4 -- -- -- -- 9. LP ( 1) N 5 -- -- 136.0 87.0 -- -- -- -- 10. LP ( 2) N 5 -- -- 17.8 88.5 -- -- -- -- 11. LP*( 3) N 5 -- -- 90.4 178.1 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol (Intermolecular threshold: 0.05 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 6. CR ( 1) N 1 / 35. RY*( 2) H 2 0.52 16.38 0.083 6. CR ( 1) N 1 / 41. RY*( 3) H 3 0.76 16.33 0.099 6. CR ( 1) N 1 / 46. RY*( 3) H 4 0.80 16.34 0.102 8. LP ( 1) N 1 / 13. RY*( 2) N 1 0.59 1.60 0.030 8. LP ( 1) N 1 / 35. RY*( 2) H 2 0.89 2.54 0.047 8. LP ( 1) N 1 / 39. RY*( 1) H 3 0.70 1.54 0.032 8. LP ( 1) N 1 / 44. RY*( 1) H 4 0.75 1.57 0.034 from unit 1 to unit 2 1. BD ( 1) N 1 - H 2 / 11. LP*( 3) N 5 7.92 0.56 0.072 1. BD ( 1) N 1 - H 2 / 49. RY*( 1) N 5 0.13 1.45 0.012 1. BD ( 1) N 1 - H 2 / 51. RY*( 3) N 5 0.39 1.47 0.021 1. BD ( 1) N 1 - H 2 / 89. BD*( 1) N 5 - H 6 0.07 1.14 0.008 2. BD ( 1) N 1 - H 3 / 11. LP*( 3) N 5 2.72 0.55 0.042 2. BD ( 1) N 1 - H 3 / 49. RY*( 1) N 5 0.15 1.44 0.013 2. BD ( 1) N 1 - H 3 / 50. RY*( 2) N 5 0.29 1.22 0.017 3. BD ( 1) N 1 - H 4 / 11. LP*( 3) N 5 2.25 0.55 0.038 3. BD ( 1) N 1 - H 4 / 49. RY*( 1) N 5 0.16 1.44 0.013 3. BD ( 1) N 1 - H 4 / 50. RY*( 2) N 5 0.27 1.22 0.016 6. CR ( 1) N 1 / 11. LP*( 3) N 5 2.34 14.06 0.197 6. CR ( 1) N 1 / 53. RY*( 5) N 5 0.14 15.08 0.041 8. LP ( 1) N 1 / 11. LP*( 3) N 5 130.15 0.23 0.167 8. LP ( 1) N 1 / 49. RY*( 1) N 5 2.86 1.12 0.055 8. LP ( 1) N 1 / 51. RY*( 3) N 5 0.23 1.14 0.016 8. LP ( 1) N 1 / 52. RY*( 4) N 5 0.36 1.48 0.023 8. LP ( 1) N 1 / 53. RY*( 5) N 5 0.62 1.25 0.027 8. LP ( 1) N 1 / 54. RY*( 6) N 5 0.07 4.09 0.016 8. LP ( 1) N 1 / 55. RY*( 7) N 5 0.10 35.45 0.059 8. LP ( 1) N 1 / 68. RY*( 20) N 5 0.06 5.30 0.017 8. LP ( 1) N 1 / 89. BD*( 1) N 5 - H 6 0.22 0.80 0.013 from unit 1 to unit 3 8. LP ( 1) N 1 / 90. BD*( 1) H 7 - H 8 0.08 0.62 0.007 from unit 2 to unit 1 4. BD ( 1) N 5 - H 6 / 13. RY*( 2) N 1 0.29 1.83 0.021 4. BD ( 1) N 5 - H 6 / 14. RY*( 3) N 1 0.10 1.37 0.011 4. BD ( 1) N 5 - H 6 / 86. BD*( 1) N 1 - H 2 0.06 0.99 0.007 9. LP ( 1) N 5 / 12. RY*( 1) N 1 0.51 1.10 0.021 9. LP ( 1) N 5 / 13. RY*( 2) N 1 0.06 1.78 0.009 9. LP ( 1) N 5 / 14. RY*( 3) N 1 0.14 1.32 0.012 9. LP ( 1) N 5 / 86. BD*( 1) N 1 - H 2 0.41 0.94 0.018 9. LP ( 1) N 5 / 87. BD*( 1) N 1 - H 3 0.11 0.93 0.009 9. LP ( 1) N 5 / 88. BD*( 1) N 1 - H 4 1.11 0.93 0.029 10. LP ( 2) N 5 / 12. RY*( 1) N 1 0.11 0.81 0.009 10. LP ( 2) N 5 / 15. RY*( 4) N 1 0.23 1.48 0.017 10. LP ( 2) N 5 / 86. BD*( 1) N 1 - H 2 0.12 0.65 0.008 10. LP ( 2) N 5 / 87. BD*( 1) N 1 - H 3 1.41 0.64 0.028 10. LP ( 2) N 5 / 88. BD*( 1) N 1 - H 4 0.28 0.64 0.012 11. LP*( 3) N 5 / 12. RY*( 1) N 1 0.65 0.69 0.033 11. LP*( 3) N 5 / 13. RY*( 2) N 1 1.13 1.37 0.062 11. LP*( 3) N 5 / 14. RY*( 3) N 1 0.08 0.91 0.013 11. LP*( 3) N 5 / 15. RY*( 4) N 1 0.08 1.35 0.017 11. LP*( 3) N 5 / 16. RY*( 5) N 1 0.13 35.40 0.106 11. LP*( 3) N 5 / 24. RY*( 13) N 1 0.17 1.62 0.026 11. LP*( 3) N 5 / 30. RY*( 19) N 1 0.17 1.52 0.025 11. LP*( 3) N 5 / 35. RY*( 2) H 2 0.06 2.32 0.018 11. LP*( 3) N 5 / 86. BD*( 1) N 1 - H 2 0.06 0.53 0.009 11. LP*( 3) N 5 / 87. BD*( 1) N 1 - H 3 0.10 0.52 0.011 11. LP*( 3) N 5 / 88. BD*( 1) N 1 - H 4 0.20 0.52 0.016 within unit 2 7. CR ( 1) N 5 / 72. RY*( 2) H 6 0.58 16.20 0.087 9. LP ( 1) N 5 / 71. RY*( 1) H 6 0.52 2.23 0.030 9. LP ( 1) N 5 / 72. RY*( 2) H 6 1.09 2.59 0.047 10. LP ( 2) N 5 / 71. RY*( 1) H 6 1.33 1.94 0.046 11. LP*( 3) N 5 / 53. RY*( 5) N 5 1.49 1.02 0.061 from unit 2 to unit 3 4. BD ( 1) N 5 - H 6 / 78. RY*( 3) H 7 0.09 2.28 0.013 4. BD ( 1) N 5 - H 6 / 81. RY*( 1) H 8 0.13 1.25 0.012 4. BD ( 1) N 5 - H 6 / 83. RY*( 3) H 8 0.07 2.20 0.011 4. BD ( 1) N 5 - H 6 / 84. RY*( 4) H 8 0.05 2.89 0.011 4. BD ( 1) N 5 - H 6 / 90. BD*( 1) H 7 - H 8 0.38 0.86 0.016 7. CR ( 1) N 5 / 90. BD*( 1) H 7 - H 8 0.38 14.41 0.068 9. LP ( 1) N 5 / 77. RY*( 2) H 7 0.29 2.33 0.023 9. LP ( 1) N 5 / 81. RY*( 1) H 8 0.22 1.20 0.015 9. LP ( 1) N 5 / 82. RY*( 2) H 8 0.32 2.66 0.026 9. LP ( 1) N 5 / 84. RY*( 4) H 8 0.08 2.84 0.013 9. LP ( 1) N 5 / 90. BD*( 1) H 7 - H 8 0.95 0.81 0.025 10. LP ( 2) N 5 / 76. RY*( 1) H 7 0.75 0.81 0.023 10. LP ( 2) N 5 / 80. RY*( 5) H 7 0.06 2.40 0.011 10. LP ( 2) N 5 / 81. RY*( 1) H 8 1.20 0.91 0.030 10. LP ( 2) N 5 / 83. RY*( 3) H 8 0.18 1.86 0.017 10. LP ( 2) N 5 / 84. RY*( 4) H 8 0.08 2.55 0.013 10. LP ( 2) N 5 / 90. BD*( 1) H 7 - H 8 25.05 0.52 0.102 11. LP*( 3) N 5 / 76. RY*( 1) H 7 0.52 0.69 0.030 11. LP*( 3) N 5 / 78. RY*( 3) H 7 0.06 1.81 0.016 11. LP*( 3) N 5 / 79. RY*( 4) H 7 0.07 2.29 0.020 11. LP*( 3) N 5 / 81. RY*( 1) H 8 1.59 0.79 0.056 11. LP*( 3) N 5 / 83. RY*( 3) H 8 0.18 1.74 0.028 11. LP*( 3) N 5 / 84. RY*( 4) H 8 0.11 2.43 0.026 11. LP*( 3) N 5 / 85. RY*( 5) H 8 0.16 2.10 0.029 11. LP*( 3) N 5 / 90. BD*( 1) H 7 - H 8 2.18 0.40 0.043 from unit 3 to unit 1 5. BD ( 1) H 7 - H 8 / 13. RY*( 2) N 1 0.07 1.61 0.010 5. BD ( 1) H 7 - H 8 / 88. BD*( 1) N 1 - H 4 0.07 0.76 0.007 from unit 3 to unit 2 5. BD ( 1) H 7 - H 8 / 11. LP*( 3) N 5 124.86 0.24 0.168 5. BD ( 1) H 7 - H 8 / 49. RY*( 1) N 5 1.89 1.13 0.045 5. BD ( 1) H 7 - H 8 / 52. RY*( 4) N 5 0.47 1.49 0.026 5. BD ( 1) H 7 - H 8 / 53. RY*( 5) N 5 0.70 1.26 0.029 5. BD ( 1) H 7 - H 8 / 54. RY*( 6) N 5 0.12 4.10 0.022 5. BD ( 1) H 7 - H 8 / 55. RY*( 7) N 5 0.07 35.46 0.049 5. BD ( 1) H 7 - H 8 / 56. RY*( 8) N 5 0.09 1.16 0.010 5. BD ( 1) H 7 - H 8 / 58. RY*( 10) N 5 0.16 1.08 0.013 5. BD ( 1) H 7 - H 8 / 72. RY*( 2) H 6 0.06 2.42 0.012 5. BD ( 1) H 7 - H 8 / 89. BD*( 1) N 5 - H 6 0.33 0.82 0.016 within unit 3 5. BD ( 1) H 7 - H 8 / 81. RY*( 1) H 8 0.51 1.03 0.022 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H3N) 1. BD ( 1) N 1 - H 2 1.99404 -0.68273 11(r),51(r),49(r),89(r) 2. BD ( 1) N 1 - H 3 1.99778 -0.67080 11(r),50(r),49(r) 3. BD ( 1) N 1 - H 4 1.99757 -0.67021 11(r),50(r),49(r) 6. CR ( 1) N 1 1.99952 -14.18368 11(r),46(v),41(v),35(v) 53(r) 8. LP ( 1) N 1 1.65854 -0.35087 11(r),49(r),35(v),44(v) 39(v),53(r),13(g),52(r) 51(r),89(r),55(r),90(r) 54(r),68(r) 12. RY*( 1) N 1 0.00194 0.56406 13. RY*( 2) N 1 0.00069 1.25091 14. RY*( 3) N 1 0.00047 0.78993 15. RY*( 4) N 1 0.00040 1.22933 16. RY*( 5) N 1 0.00000 35.27435 17. RY*( 6) N 1 0.00000 3.79332 18. RY*( 7) N 1 0.00000 0.39679 19. RY*( 8) N 1 0.00000 0.40203 20. RY*( 9) N 1 0.00000 4.18840 21. RY*( 10) N 1 0.00000 0.78322 22. RY*( 11) N 1 0.00000 0.58204 23. RY*( 12) N 1 0.00000 4.17259 24. RY*( 13) N 1 0.00000 1.49840 25. RY*( 14) N 1 0.00000 4.48818 26. RY*( 15) N 1 0.00000 1.94624 27. RY*( 16) N 1 0.00000 4.62821 28. RY*( 17) N 1 0.00000 2.08049 29. RY*( 18) N 1 0.00000 4.31487 30. RY*( 19) N 1 0.00000 1.39614 31. RY*( 20) N 1 0.00000 4.56702 32. RY*( 21) N 1 0.00000 2.00521 33. RY*( 22) N 1 0.00000 3.87588 34. RY*( 1) H 2 0.00093 1.12841 35. RY*( 2) H 2 0.00020 2.19245 36. RY*( 3) H 2 0.00020 1.78767 37. RY*( 4) H 2 0.00009 2.04138 38. RY*( 5) H 2 0.00003 1.82271 39. RY*( 1) H 3 0.00104 1.18736 40. RY*( 2) H 3 0.00023 1.78959 41. RY*( 3) H 3 0.00019 2.14897 42. RY*( 4) H 3 0.00005 1.53709 43. RY*( 5) H 3 0.00001 2.27079 44. RY*( 1) H 4 0.00104 1.22211 45. RY*( 2) H 4 0.00023 1.77662 46. RY*( 3) H 4 0.00019 2.15228 47. RY*( 4) H 4 0.00005 1.45936 48. RY*( 5) H 4 0.00001 2.30889 86. BD*( 1) N 1 - H 2 0.00333 0.40438 87. BD*( 1) N 1 - H 3 0.00414 0.39656 88. BD*( 1) N 1 - H 4 0.00485 0.39610 ------------------------------- Total Lewis 9.64744 ( 99.7898%) Valence non-Lewis 0.01233 ( 0.1275%) Rydberg non-Lewis 0.00800 ( 0.0827%) ------------------------------- Total unit 1 9.66776 (100.0000%) Charge unit 1 0.33224 Molecular unit 2 (HN) 4. BD ( 1) N 5 - H 6 1.99769 -0.58398 90(r),13(r),81(r),14(r) 78(r),83(r),86(r),84(r) 7. CR ( 1) N 5 1.99985 -14.14288 72(v),90(r) 9. LP ( 1) N 5 1.99204 -0.53330 88(r),72(v),90(r),71(v) 12(r),86(r),82(r),77(r) 81(r),14(r),87(r),84(r) 13(r) 10. LP ( 2) N 5 1.90784 -0.24752 90(r),87(r),71(v),81(r) 76(r),88(r),15(r),83(r) 86(r),12(r),84(r),80(r) 11. LP*( 3) N 5 0.64470 -0.12329 90(r),81(r),53(g),13(r) 12(r),76(r),88(r),83(r) 24(r),30(r),85(r),16(r) 84(r),87(r),15(r),14(r) 79(r),86(r),78(r),35(r) 49. RY*( 1) N 5 0.00877 0.76858 50. RY*( 2) N 5 0.00101 0.54714 51. RY*( 3) N 5 0.00050 0.78553 52. RY*( 4) N 5 0.00026 1.13008 53. RY*( 5) N 5 0.00002 0.90050 54. RY*( 6) N 5 0.00000 3.74107 55. RY*( 7) N 5 0.00000 35.10195 56. RY*( 8) N 5 0.00000 0.79954 57. RY*( 9) N 5 0.00000 3.59955 58. RY*( 10) N 5 0.00000 0.71614 59. RY*( 11) N 5 0.00000 0.76950 60. RY*( 12) N 5 0.00000 3.62838 61. RY*( 13) N 5 0.00000 1.43708 62. RY*( 14) N 5 0.00000 4.72923 63. RY*( 15) N 5 0.00000 1.53060 64. RY*( 16) N 5 0.00000 4.82317 65. RY*( 17) N 5 0.00000 1.45131 66. RY*( 18) N 5 0.00000 4.59738 67. RY*( 19) N 5 0.00000 2.01262 68. RY*( 20) N 5 0.00000 4.95071 69. RY*( 21) N 5 0.00001 1.69445 70. RY*( 22) N 5 0.00000 4.89566 71. RY*( 1) H 6 0.00162 1.69284 72. RY*( 2) H 6 0.00122 2.06097 73. RY*( 3) H 6 0.00041 1.70065 74. RY*( 4) H 6 0.00032 0.83890 75. RY*( 5) H 6 0.00002 2.67600 89. BD*( 1) N 5 - H 6 0.00209 0.45350 ------------------------------- Total Lewis 7.89743 ( 92.2772%) Valence non-Lewis 0.64680 ( 7.5575%) Rydberg non-Lewis 0.01415 ( 0.1653%) ------------------------------- Total unit 2 8.55837 (100.0000%) Charge unit 2 -0.55837 Molecular unit 3 (H2) 5. BD ( 1) H 7 - H 8 1.68255 -0.36179 11(r),49(r),53(r),81(g) 52(r),89(r),58(r),54(r) 56(r),88(r),13(r),55(r) 72(r) 76. RY*( 1) H 7 0.00331 0.56685 77. RY*( 2) H 7 0.00035 1.79841 78. RY*( 3) H 7 0.00016 1.69158 79. RY*( 4) H 7 0.00000 2.16651 80. RY*( 5) H 7 0.00000 2.15649 81. RY*( 1) H 8 0.00171 0.66678 82. RY*( 2) H 8 0.00049 2.12273 83. RY*( 3) H 8 0.00025 1.61584 84. RY*( 4) H 8 0.00005 2.30401 85. RY*( 5) H 8 0.00000 1.98032 90. BD*( 1) H 7 - H 8 0.08497 0.27184 ------------------------------- Total Lewis 1.68255 ( 94.8525%) Valence non-Lewis 0.08497 ( 4.7900%) Rydberg non-Lewis 0.00634 ( 0.3575%) ------------------------------- Total unit 3 1.77386 (100.0000%) Charge unit 3 0.22614 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-13\SP\RB3LYP\6-311+G(2d,p)\H6N2\ESSELMAN\13-Aug-202 6\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\H6N2 TS4\\0 ,1\N\H,1,1.011452976\H,1,1.01375927,2,109.8141862\H,1,1.01390127,2,109 .9171993,3,121.9747941,0\N,1,1.950664023,2,96.91816404,3,-117.7262256, 0\H,5,1.030678657,1,91.19566713,2,-177.633998,0\H,5,1.708953399,6,84.6 0967386,1,171.7853316,0\H,5,1.482925253,6,90.13327057,1,-160.431755,0\ \Version=ES64L-G16RevC.01\State=1-A\HF=-112.990496\RMSD=7.367e-09\Dipo le=0.5653793,-1.2808412,-0.169051\Quadrupole=-0.5405528,0.0685243,0.47 20286,-1.120356,0.3857455,-0.7444539\PG=C01 [X(H6N2)]\\@ The archive entry for this job was punched. DEMOCRATS BUY MOST OF THE BOOKS THAT HAVE BEEN BANNED; REPUBLICANS FORM CENSORSHIP COMMITTEES AND READ THEM AS A GROUP. Job cpu time: 0 days 0 hours 1 minutes 20.1 seconds. Elapsed time: 0 days 0 hours 0 minutes 5.5 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Aug 13 07:43:07 2026.