Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/319598/Gau-21617.inp" -scrdir="/scratch/webmo-13362/319598/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 21618. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 4-Dec-2018 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivit y ---------------------------------------------------------------------- 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; ---------------------- CH2N2 diazomethane C2v ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0. N 0. 0. 1.29266 N 0. 0. 2.42605 H 0. 0.95132 -0.50526 H 0. -0.95132 -0.50526 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 7 0 0.000000 0.000000 1.292664 3 7 0 0.000000 0.000000 2.426045 4 1 0 0.000000 0.951319 -0.505259 5 1 0 0.000000 -0.951319 -0.505259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.292664 0.000000 3 N 2.426045 1.133381 0.000000 4 H 1.077170 2.034093 3.081810 0.000000 5 H 1.077170 2.034093 3.081810 1.902638 0.000000 Stoichiometry CH2N2 Framework group C2V[C2(CNN),SGV(H2)] Deg. of freedom 4 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -1.137293 2 7 0 0.000000 0.000000 0.155371 3 7 0 0.000000 0.000000 1.288752 4 1 0 0.000000 0.951319 -1.642552 5 1 0 0.000000 -0.951319 -1.642552 --------------------------------------------------------------------- Rotational constants (GHZ): 277.0446168 11.4077471 10.9565922 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 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+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 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 **** 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 **** There are 50 symmetry adapted cartesian basis functions of A1 symmetry. There are 7 symmetry adapted cartesian basis functions of A2 symmetry. There are 19 symmetry adapted cartesian basis functions of B1 symmetry. There are 23 symmetry adapted cartesian basis functions of B2 symmetry. There are 44 symmetry adapted basis functions of A1 symmetry. There are 7 symmetry adapted basis functions of A2 symmetry. There are 19 symmetry adapted basis functions of B1 symmetry. There are 23 symmetry adapted basis functions of B2 symmetry. 93 basis functions, 142 primitive gaussians, 99 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 61.4522890414 Hartrees. NAtoms= 5 NActive= 5 NUniq= 4 SFac= 1.56D+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. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 93 RedAO= T EigKep= 1.18D-04 NBF= 44 7 19 23 NBsUse= 93 1.00D-06 EigRej= -1.00D+00 NBFU= 44 7 19 23 ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (A1) (A1) (B2) (B1) (A1) (B2) (B1) Virtual (B2) (B1) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (B1) (A1) (A1) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (A1) (A1) (A2) (A1) (B2) (B1) (A1) (B1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (A1) (B1) (B2) (A1) (B2) (B1) (B2) (A1) (A1) (A2) (A1) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=12150306. 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. SCF Done: E(RB3LYP) = -148.789537069 A.U. after 11 cycles NFock= 11 Conv=0.12D-08 -V/T= 2.0037 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (A1) (A1) (A1) (B2) (B1) (A1) (B2) (B1) Virtual (B2) (B1) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (B1) (A2) (B2) (B1) (A1) (A1) (B2) (A1) (A1) (A2) (A1) (A1) (B2) (B1) (A1) (B1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (A1) (B1) (B2) (A1) (B2) (B1) (B2) (A1) (A1) (A2) (A1) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.46239 -14.38999 -10.21075 -1.12266 -0.85886 Alpha occ. eigenvalues -- -0.56655 -0.53060 -0.49098 -0.45733 -0.40804 Alpha occ. eigenvalues -- -0.23407 Alpha virt. eigenvalues -- -0.05941 -0.00310 0.00188 0.04230 0.04248 Alpha virt. eigenvalues -- 0.07719 0.09742 0.12238 0.12973 0.13344 Alpha virt. eigenvalues -- 0.17871 0.20279 0.21235 0.21313 0.22759 Alpha virt. eigenvalues -- 0.25982 0.29177 0.39904 0.50080 0.52049 Alpha virt. eigenvalues -- 0.54254 0.55978 0.62818 0.66233 0.75008 Alpha virt. eigenvalues -- 0.75016 0.75065 0.76924 0.79954 0.85366 Alpha virt. eigenvalues -- 0.85671 0.87307 0.88336 0.95526 0.96920 Alpha virt. eigenvalues -- 0.98387 1.14949 1.24906 1.25061 1.29275 Alpha virt. eigenvalues -- 1.29534 1.39395 1.41552 1.65875 1.70509 Alpha virt. eigenvalues -- 1.81608 1.91860 1.97356 2.04910 2.12170 Alpha virt. eigenvalues -- 2.35688 2.36386 2.58858 2.63466 2.79651 Alpha virt. eigenvalues -- 2.85966 3.21276 3.25717 3.40374 3.42808 Alpha virt. eigenvalues -- 3.56694 3.78514 3.82529 3.95344 3.98558 Alpha virt. eigenvalues -- 3.99467 4.07228 4.48765 4.51874 4.61993 Alpha virt. eigenvalues -- 4.63325 4.71655 4.78626 4.80527 4.84157 Alpha virt. eigenvalues -- 5.20018 5.22393 5.28806 6.13784 24.16521 Alpha virt. eigenvalues -- 35.28095 36.02282 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (A1)--O (A1)--O (A1)--O Eigenvalues -- -14.46239 -14.38999 -10.21075 -1.12266 -0.85886 1 1 C 1S -0.00002 0.00007 0.56298 -0.02101 -0.08376 2 2S 0.00019 -0.00034 0.46281 -0.03212 -0.12864 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00049 -0.00015 0.00081 0.02879 0.07985 6 3S -0.00118 0.00416 0.02376 0.07898 0.33633 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ -0.00364 0.00465 0.00541 0.04094 0.10626 10 4S 0.00314 0.01314 0.01138 0.02419 0.15658 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ -0.00062 0.00488 0.00496 0.00962 0.02798 14 5S -0.00173 -0.00157 -0.00479 0.02578 0.02082 15 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 5PZ -0.00109 -0.00176 -0.00145 0.01163 0.00638 18 6D 0 -0.00064 0.00043 0.00117 0.00668 0.01555 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 6D+2 -0.00008 0.00008 -0.00075 -0.00061 -0.00347 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 -0.00212 0.00095 0.00099 0.00907 0.01199 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 7D+2 -0.00119 -0.00029 -0.00262 0.00130 -0.00202 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 N 1S 0.55724 -0.00475 -0.00008 -0.10026 -0.04386 29 2S 0.46564 -0.00376 -0.00006 -0.15746 -0.06999 30 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 2PZ 0.00007 0.00068 -0.00050 0.07918 -0.18346 33 3S 0.01630 0.00159 0.00347 0.43911 0.19825 34 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 3PZ 0.00187 -0.00300 0.00110 0.09846 -0.25582 37 4S 0.01049 -0.01475 -0.02136 0.16770 0.18313 38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 4PZ 0.00746 0.00922 0.01203 0.00475 -0.05116 41 5S 0.01903 0.00930 0.01613 -0.07555 -0.21132 42 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 5PZ 0.00801 0.00658 0.00252 -0.01488 -0.04638 45 6D 0 0.00080 0.00007 0.00049 0.01819 0.00166 46 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 6D+2 -0.00009 -0.00002 -0.00011 -0.00031 -0.00004 49 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 7D 0 0.00394 -0.00703 -0.00816 0.00691 0.00803 51 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 7D+2 0.00031 0.00008 0.00063 -0.00247 -0.00083 54 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 55 3 N 1S 0.00460 0.55729 0.00001 -0.07961 0.05144 56 2S 0.00418 0.46573 -0.00028 -0.12434 0.08154 57 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 59 2PZ -0.00079 -0.00166 0.00003 -0.10218 0.04762 60 3S -0.00136 0.01850 0.00442 0.34221 -0.23559 61 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 62 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 63 3PZ 0.00440 -0.00425 -0.00260 -0.13700 0.06410 64 4S -0.01591 -0.00983 -0.00293 0.17733 -0.17360 65 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 66 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 67 4PZ 0.00763 0.00248 0.00139 -0.04525 0.03239 68 5S -0.01758 -0.00751 -0.01092 0.03166 0.18072 69 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 70 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 71 5PZ 0.00295 0.00050 0.00272 -0.00222 -0.04960 72 6D 0 -0.00034 0.00098 0.00021 0.01640 -0.00828 73 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 6D+2 0.00001 0.00000 0.00002 -0.00035 0.00019 76 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 77 7D 0 -0.00301 0.00032 -0.00014 0.01508 -0.00166 78 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 79 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 80 7D+2 -0.00008 0.00001 -0.00016 -0.00129 0.00090 81 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 82 4 H 1S -0.00010 0.00002 0.00023 0.00616 0.04004 83 2S -0.00212 -0.00046 -0.00562 0.00813 0.04459 84 3S 0.00099 0.00051 0.00217 -0.00218 -0.00292 85 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4PY 0.00038 -0.00018 0.00177 -0.00108 -0.00671 87 4PZ -0.00051 -0.00006 -0.00143 0.00138 0.00568 88 5 H 1S -0.00010 0.00002 0.00023 0.00616 0.04004 89 2S -0.00212 -0.00046 -0.00562 0.00813 0.04459 90 3S 0.00099 0.00051 0.00217 -0.00218 -0.00292 91 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4PY -0.00038 0.00018 -0.00177 0.00108 0.00671 93 4PZ -0.00051 -0.00006 -0.00143 0.00138 0.00568 6 7 8 9 10 (A1)--O (B2)--O (B1)--O (A1)--O (B2)--O Eigenvalues -- -0.56655 -0.53060 -0.49098 -0.45733 -0.40804 1 1 C 1S -0.06534 0.00000 0.00000 -0.00046 0.00000 2 2S -0.10251 0.00000 0.00000 -0.00047 0.00000 3 2PX 0.00000 0.00000 0.07694 0.00000 0.00000 4 2PY 0.00000 0.14949 0.00000 0.00000 -0.15182 5 2PZ -0.15415 0.00000 0.00000 0.06632 0.00000 6 3S 0.27141 0.00000 0.00000 0.00254 0.00000 7 3PX 0.00000 0.00000 0.11739 0.00000 0.00000 8 3PY 0.00000 0.20119 0.00000 0.00000 -0.18993 9 3PZ -0.19741 0.00000 0.00000 0.08346 0.00000 10 4S 0.23662 0.00000 0.00000 -0.03725 0.00000 11 4PX 0.00000 0.00000 0.06789 0.00000 0.00000 12 4PY 0.00000 0.08668 0.00000 0.00000 -0.13568 13 4PZ -0.08890 0.00000 0.00000 0.03087 0.00000 14 5S 0.01822 0.00000 0.00000 -0.00692 0.00000 15 5PX 0.00000 0.00000 0.00962 0.00000 0.00000 16 5PY 0.00000 0.01242 0.00000 0.00000 -0.01658 17 5PZ -0.00674 0.00000 0.00000 0.00134 0.00000 18 6D 0 -0.01321 0.00000 0.00000 0.00583 0.00000 19 6D+1 0.00000 0.00000 0.01222 0.00000 0.00000 20 6D-1 0.00000 0.00277 0.00000 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0.00000 0.15477 63 3PZ 0.00000 0.00000 0.21467 64 4S 0.00000 0.00000 0.00000 0.76622 65 4PX 0.14238 0.00000 0.00000 0.00000 0.19077 66 4PY 0.00000 0.06922 0.00000 0.00000 0.00000 67 4PZ 0.00000 0.00000 0.06152 0.00000 0.00000 68 5S 0.00000 0.00000 0.00000 -0.11278 0.00000 69 5PX 0.01038 0.00000 0.00000 0.00000 0.02805 70 5PY 0.00000 0.00082 0.00000 0.00000 0.00000 71 5PZ 0.00000 0.00000 0.00390 0.00000 0.00000 72 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 73 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 76 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 77 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 78 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 79 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 80 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 81 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 82 4 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 83 2S 0.00000 -0.00002 0.00002 0.00006 0.00000 84 3S 0.00000 -0.00026 0.00014 0.00010 0.00000 85 4PX 0.00000 0.00000 0.00000 0.00000 -0.00002 86 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 5 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 89 2S 0.00000 -0.00002 0.00002 0.00006 0.00000 90 3S 0.00000 -0.00026 0.00014 0.00010 0.00000 91 4PX 0.00000 0.00000 0.00000 0.00000 -0.00002 92 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 4PY 0.07551 67 4PZ 0.00000 0.04361 68 5S 0.00000 0.00000 0.17816 69 5PX 0.00000 0.00000 0.00000 0.01047 70 5PY 0.00175 0.00000 0.00000 0.00000 0.00012 71 5PZ 0.00000 0.00440 0.00000 0.00000 0.00000 72 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 73 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 76 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 77 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 78 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 79 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 80 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 81 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 82 4 H 1S -0.00005 0.00003 -0.00147 0.00000 -0.00006 83 2S -0.00046 0.00037 -0.00614 0.00000 -0.00022 84 3S -0.00098 0.00042 -0.00414 0.00000 -0.00016 85 4PX 0.00000 0.00000 0.00000 -0.00008 0.00000 86 4PY 0.00000 0.00001 -0.00009 0.00000 0.00000 87 4PZ -0.00003 0.00000 0.00000 0.00000 -0.00001 88 5 H 1S -0.00005 0.00003 -0.00147 0.00000 -0.00006 89 2S -0.00046 0.00037 -0.00614 0.00000 -0.00022 90 3S -0.00098 0.00042 -0.00414 0.00000 -0.00016 91 4PX 0.00000 0.00000 0.00000 -0.00008 0.00000 92 4PY 0.00000 0.00001 -0.00009 0.00000 0.00000 93 4PZ -0.00003 0.00000 0.00000 0.00000 -0.00001 71 72 73 74 75 71 5PZ 0.01462 72 6D 0 0.00000 0.00122 73 6D+1 0.00000 0.00000 0.00054 74 6D-1 0.00000 0.00000 0.00000 0.00057 75 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 76 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 77 7D 0 0.00000 0.00041 0.00000 0.00000 0.00000 78 7D+1 0.00000 0.00000 0.00052 0.00000 0.00000 79 7D-1 0.00000 0.00000 0.00000 0.00054 0.00000 80 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 81 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 82 4 H 1S -0.00083 0.00000 0.00000 0.00000 0.00000 83 2S -0.00302 0.00000 0.00000 0.00000 0.00000 84 3S -0.00154 0.00000 0.00000 0.00000 0.00000 85 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4PY -0.00005 0.00000 0.00000 0.00000 0.00000 87 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 5 H 1S -0.00083 0.00000 0.00000 0.00000 0.00000 89 2S -0.00302 0.00000 0.00000 0.00000 0.00000 90 3S -0.00154 0.00000 0.00000 0.00000 0.00000 91 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4PY -0.00005 0.00000 0.00000 0.00000 0.00000 93 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 6D-2 0.00000 77 7D 0 0.00000 0.00075 78 7D+1 0.00000 0.00000 0.00261 79 7D-1 0.00000 0.00000 0.00000 0.00246 80 7D+2 0.00000 0.00000 0.00000 0.00000 0.00002 81 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 82 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00000 0.00000 84 3S 0.00000 0.00000 0.00000 -0.00005 0.00000 85 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00000 0.00000 0.00000 0.00000 90 3S 0.00000 0.00000 0.00000 -0.00005 0.00000 91 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 7D-2 0.00000 82 4 H 1S 0.00000 0.08113 83 2S 0.00000 0.08227 0.16838 84 3S 0.00000 0.01129 0.03484 0.01391 85 4PX 0.00000 0.00000 0.00000 0.00000 0.00080 86 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 5 H 1S 0.00000 -0.00001 -0.00064 -0.00151 0.00000 89 2S 0.00000 -0.00064 -0.00580 -0.00631 0.00000 90 3S 0.00000 -0.00151 -0.00631 -0.00472 0.00000 91 4PX 0.00000 0.00000 0.00000 0.00000 0.00001 92 4PY 0.00000 0.00000 -0.00003 -0.00011 0.00000 93 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 4PY 0.00150 87 4PZ 0.00000 0.00056 88 5 H 1S 0.00000 0.00000 0.08113 89 2S -0.00003 0.00000 0.08227 0.16838 90 3S -0.00011 0.00000 0.01129 0.03484 0.01391 91 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4PY 0.00002 0.00000 0.00000 0.00000 0.00000 93 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 91 4PX 0.00080 92 4PY 0.00000 0.00150 93 4PZ 0.00000 0.00000 0.00056 Gross orbital populations: 1 1 1 C 1S 1.10304 2 2S 0.88513 3 2PX 0.24443 4 2PY 0.23569 5 2PZ 0.19483 6 3S 0.73114 7 3PX 0.53506 8 3PY 0.49301 9 3PZ 0.41175 10 4S 0.48253 11 4PX 0.48615 12 4PY 0.24591 13 4PZ 0.13137 14 5S 0.04691 15 5PX 0.05175 16 5PY 0.01572 17 5PZ 0.01116 18 6D 0 0.00808 19 6D+1 0.00271 20 6D-1 0.00398 21 6D+2 0.00185 22 6D-2 0.00000 23 7D 0 0.01019 24 7D+1 0.01490 25 7D-1 0.02663 26 7D+2 0.00109 27 7D-2 0.00000 28 2 N 1S 1.09465 29 2S 0.89613 30 2PX 0.25280 31 2PY 0.24641 32 2PZ 0.30327 33 3S 0.91421 34 3PX 0.57338 35 3PY 0.55172 36 3PZ 0.62443 37 4S 0.40393 38 4PX 0.36760 39 4PY 0.33387 40 4PZ 0.02342 41 5S -0.06456 42 5PX -0.00050 43 5PY 0.00952 44 5PZ 0.00179 45 6D 0 0.00453 46 6D+1 0.00645 47 6D-1 0.00295 48 6D+2 0.00000 49 6D-2 0.00000 50 7D 0 0.00087 51 7D+1 0.09077 52 7D-1 0.03696 53 7D+2 0.00005 54 7D-2 0.00000 55 3 N 1S 1.09520 56 2S 0.89547 57 2PX 0.28604 58 2PY 0.16872 59 2PZ 0.28643 60 3S 0.97225 61 3PX 0.59909 62 3PY 0.38411 63 3PZ 0.57517 64 4S 0.95294 65 4PX 0.41864 66 4PY 0.26502 67 4PZ 0.18007 68 5S -0.02906 69 5PX 0.02317 70 5PY 0.00320 71 5PZ 0.04731 72 6D 0 0.00730 73 6D+1 0.00312 74 6D-1 0.00349 75 6D+2 0.00000 76 6D-2 0.00000 77 7D 0 0.00990 78 7D+1 0.02504 79 7D-1 0.02464 80 7D+2 0.00002 81 7D-2 0.00000 82 4 H 1S 0.27289 83 2S 0.49871 84 3S 0.07539 85 4PX 0.00970 86 4PY 0.01439 87 4PZ 0.00545 88 5 H 1S 0.27289 89 2S 0.49871 90 3S 0.07539 91 4PX 0.00970 92 4PY 0.01439 93 4PZ 0.00545 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 5.112898 0.492416 -0.072304 0.421001 0.421001 2 N 0.492416 5.553976 0.670997 -0.021378 -0.021378 3 N -0.072304 0.670997 6.635514 -0.018468 -0.018468 4 H 0.421001 -0.021378 -0.018468 0.523077 -0.027690 5 H 0.421001 -0.021378 -0.018468 -0.027690 0.523077 Mulliken charges: 1 1 C -0.375013 2 N 0.325367 3 N -0.197271 4 H 0.123458 5 H 0.123458 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.128096 2 N 0.325367 3 N -0.197271 Electronic spatial extent (au): = 135.8570 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.6646 Tot= 1.6646 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.4582 YY= -15.6585 ZZ= -19.0734 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3949 YY= 2.4049 ZZ= -1.0101 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -5.6763 XYY= 0.0000 XXY= 0.0000 XXZ= 2.2595 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.3082 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.2276 YYYY= -21.3830 ZZZZ= -145.2102 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.7329 XXZZ= -31.4450 YYZZ= -23.1134 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.145228904137D+01 E-N=-4.696783896712D+02 KE= 1.482429623962D+02 Symmetry A1 KE= 1.364895915272D+02 Symmetry A2 KE= 4.011465845294D-35 Symmetry B1 KE= 6.203809026642D+00 Symmetry B2 KE= 5.549561842302D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.462386 22.044942 2 (A1)--O -14.389990 22.050102 3 (A1)--O -10.210750 15.952228 4 (A1)--O -1.122658 2.501123 5 (A1)--O -0.858863 2.065503 6 (A1)--O -0.566549 1.497360 7 (B2)--O -0.530603 1.340248 8 (B1)--O -0.490976 1.644165 9 (A1)--O -0.457333 2.133537 10 (B2)--O -0.408043 1.434533 11 (B1)--O -0.234067 1.457739 12 (B2)--V -0.059406 1.910679 13 (B1)--V -0.003100 1.431393 14 (A1)--V 0.001878 0.316232 15 (A1)--V 0.042303 0.243240 16 (B2)--V 0.042479 0.303314 17 (B1)--V 0.077187 0.835023 18 (A1)--V 0.097424 0.360484 19 (B2)--V 0.122383 0.425869 20 (A1)--V 0.129734 0.625438 21 (B1)--V 0.133437 0.414833 22 (A1)--V 0.178710 0.828858 23 (B2)--V 0.202786 0.480900 24 (B1)--V 0.212348 0.460353 25 (A1)--V 0.213128 0.480899 26 (B2)--V 0.227586 0.875443 27 (A1)--V 0.259822 1.516209 28 (A1)--V 0.291766 0.947672 29 (A1)--V 0.399040 1.548765 30 (A1)--V 0.500803 1.427890 31 (B2)--V 0.520493 1.409819 32 (B1)--V 0.542535 1.504416 33 (A2)--V 0.559777 1.101917 34 (A1)--V 0.628185 1.653568 35 (B2)--V 0.662333 1.574717 36 (B1)--V 0.750076 1.836190 37 (B2)--V 0.750161 1.888697 38 (A1)--V 0.750650 1.381166 39 (A1)--V 0.769243 2.246545 40 (B1)--V 0.799540 1.814295 41 (A2)--V 0.853656 1.522364 42 (B2)--V 0.856714 1.882777 43 (B1)--V 0.873067 1.760151 44 (A1)--V 0.883365 2.799040 45 (A1)--V 0.955258 2.014944 46 (B2)--V 0.969201 1.698004 47 (A1)--V 0.983870 2.683005 48 (A1)--V 1.149490 2.974696 49 (A2)--V 1.249057 1.912367 50 (A1)--V 1.250608 2.682462 51 (A1)--V 1.292752 2.599414 52 (B2)--V 1.295339 2.222125 53 (B1)--V 1.393955 2.312420 54 (A1)--V 1.415519 2.172942 55 (B1)--V 1.658752 2.324942 56 (B2)--V 1.705088 2.656324 57 (B1)--V 1.816078 2.936051 58 (A2)--V 1.918595 2.546599 59 (A1)--V 1.973557 3.730370 60 (A1)--V 2.049102 3.266060 61 (B2)--V 2.121704 3.765781 62 (A1)--V 2.356878 3.639249 63 (B2)--V 2.363858 3.591110 64 (A1)--V 2.588579 4.520176 65 (B2)--V 2.634660 4.062194 66 (B1)--V 2.796506 6.288392 67 (A1)--V 2.859659 4.708171 68 (A2)--V 3.212760 4.913657 69 (B2)--V 3.257173 6.259075 70 (B1)--V 3.403737 5.916827 71 (A1)--V 3.428082 6.386220 72 (A1)--V 3.566944 5.983218 73 (B1)--V 3.785144 8.324303 74 (B2)--V 3.825295 8.702764 75 (A1)--V 3.953445 6.861497 76 (B2)--V 3.985578 8.777838 77 (B1)--V 3.994670 8.802727 78 (B2)--V 4.072284 6.257794 79 (A1)--V 4.487649 9.166641 80 (A1)--V 4.518741 7.966809 81 (A2)--V 4.619926 7.114011 82 (A1)--V 4.633254 7.143135 83 (B1)--V 4.716547 7.210485 84 (A2)--V 4.786260 7.283947 85 (A1)--V 4.805275 7.367539 86 (B2)--V 4.841574 7.310314 87 (A1)--V 5.200177 9.302511 88 (B1)--V 5.223926 7.863753 89 (B2)--V 5.288055 7.928141 90 (A1)--V 6.137842 9.363978 91 (A1)--V 24.165211 60.509501 92 (A1)--V 35.280951 89.029255 93 (A1)--V 36.022820 89.065164 Total kinetic energy from orbitals= 1.482429623962D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/319598/Gau-21618.EIn" output file "/scratch/webmo-13362/319598/Gau-21618.EOu" message file "/scratch/webmo-13362/319598/Gau-21618.EMs" fchk file "/scratch/webmo-13362/319598/Gau-21618.EFC" mat. el file "/scratch/webmo-13362/319598/Gau-21618.EUF" Writing Wrt12E file "/scratch/webmo-13362/319598/Gau-21618.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 4371 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** 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 ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2017 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: CH2N2 diazomethane C2v NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99998 -10.21061 2 C 1 s Val( 2s) 1.02611 -0.16846 3 C 1 s Ryd( 3s) 0.00162 0.59288 4 C 1 s Ryd( 4s) 0.00004 2.88980 5 C 1 s Ryd( 5s) 0.00000 19.17978 6 C 1 px Val( 2p) 1.34112 -0.16153 7 C 1 px Ryd( 3p) 0.00862 0.43383 8 C 1 px Ryd( 4p) 0.00008 1.16210 9 C 1 px Ryd( 5p) 0.00002 1.56553 10 C 1 py Val( 2p) 1.18959 -0.09131 11 C 1 py Ryd( 3p) 0.00136 0.74844 12 C 1 py Ryd( 4p) 0.00028 1.72816 13 C 1 py Ryd( 5p) 0.00006 1.40797 14 C 1 pz Val( 2p) 0.87320 -0.03886 15 C 1 pz Ryd( 3p) 0.00466 0.46261 16 C 1 pz Ryd( 4p) 0.00042 1.78833 17 C 1 pz Ryd( 5p) 0.00006 2.54708 18 C 1 dxy Ryd( 4d) 0.00000 1.61269 19 C 1 dxy Ryd( 3d) 0.00000 2.31512 20 C 1 dxz Ryd( 3d) 0.00095 1.89616 21 C 1 dxz Ryd( 4d) 0.00002 2.53043 22 C 1 dyz Ryd( 3d) 0.00042 2.34597 23 C 1 dyz Ryd( 4d) 0.00007 2.66363 24 C 1 dx2y2 Ryd( 3d) 0.00108 2.06880 25 C 1 dx2y2 Ryd( 4d) 0.00004 2.63201 26 C 1 dz2 Ryd( 3d) 0.00164 2.69855 27 C 1 dz2 Ryd( 4d) 0.00003 3.00498 28 N 2 s Cor( 1s) 1.99999 -14.46230 29 N 2 s Val( 2s) 1.13705 -0.38336 30 N 2 s Ryd( 3s) 0.00527 0.86916 31 N 2 s Ryd( 4s) 0.00014 3.49544 32 N 2 s Ryd( 5s) 0.00000 29.83125 33 N 2 px Val( 2p) 1.28718 -0.28633 34 N 2 px Ryd( 3p) 0.00030 0.60461 35 N 2 px Ryd( 4p) 0.00002 1.42027 36 N 2 px Ryd( 5p) 0.00000 3.20652 37 N 2 py Val( 2p) 1.23145 -0.28908 38 N 2 py Ryd( 3p) 0.00298 0.62581 39 N 2 py Ryd( 4p) 0.00014 1.44139 40 N 2 py Ryd( 5p) 0.00000 3.25136 41 N 2 pz Val( 2p) 1.26935 -0.21903 42 N 2 pz Ryd( 3p) 0.01135 1.54341 43 N 2 pz Ryd( 4p) 0.00008 5.03222 44 N 2 pz Ryd( 5p) 0.00000 4.09561 45 N 2 dxy Ryd( 4d) 0.00000 1.63516 46 N 2 dxy Ryd( 3d) 0.00000 4.12519 47 N 2 dxz Ryd( 3d) 0.00432 2.18700 48 N 2 dxz Ryd( 4d) 0.00004 4.47359 49 N 2 dyz Ryd( 3d) 0.00128 2.26676 50 N 2 dyz Ryd( 4d) 0.00001 4.65516 51 N 2 dx2y2 Ryd( 3d) 0.00002 1.65179 52 N 2 dx2y2 Ryd( 4d) 0.00000 4.16714 53 N 2 dz2 Ryd( 3d) 0.00157 3.44809 54 N 2 dz2 Ryd( 4d) 0.00016 5.11696 55 N 3 s Cor( 1s) 1.99999 -14.38923 56 N 3 s Val( 2s) 1.60881 -0.43384 57 N 3 s Ryd( 3s) 0.00869 1.51168 58 N 3 s Ryd( 4s) 0.00001 22.75585 59 N 3 s Ryd( 5s) 0.00000 9.87772 60 N 3 px Val( 2p) 1.34369 -0.21224 61 N 3 px Ryd( 3p) 0.00855 0.53139 62 N 3 px Ryd( 5p) 0.00000 2.22903 63 N 3 px Ryd( 4p) 0.00003 1.94624 64 N 3 py Val( 2p) 0.81219 -0.19241 65 N 3 py Ryd( 3p) 0.00127 0.54385 66 N 3 py Ryd( 4p) 0.00003 2.24791 67 N 3 py Ryd( 5p) 0.00001 1.96975 68 N 3 pz Val( 2p) 1.24470 -0.11774 69 N 3 pz Ryd( 3p) 0.00211 0.56605 70 N 3 pz Ryd( 4p) 0.00030 2.49515 71 N 3 pz Ryd( 5p) 0.00006 3.47230 72 N 3 dxy Ryd( 4d) 0.00000 1.47199 73 N 3 dxy Ryd( 3d) 0.00000 4.27214 74 N 3 dxz Ryd( 3d) 0.00430 1.84396 75 N 3 dxz Ryd( 4d) 0.00003 4.42154 76 N 3 dyz Ryd( 3d) 0.00401 1.87135 77 N 3 dyz Ryd( 4d) 0.00001 4.44475 78 N 3 dx2y2 Ryd( 3d) 0.00002 1.47316 79 N 3 dx2y2 Ryd( 4d) 0.00000 4.27599 80 N 3 dz2 Ryd( 3d) 0.00524 2.63123 81 N 3 dz2 Ryd( 4d) 0.00005 4.96529 82 H 4 s Val( 1s) 0.77432 0.02688 83 H 4 s Ryd( 2s) 0.00039 0.68858 84 H 4 s Ryd( 3s) 0.00004 2.08043 85 H 4 px Ryd( 2p) 0.00036 1.71251 86 H 4 py Ryd( 2p) 0.00058 2.36035 87 H 4 pz Ryd( 2p) 0.00017 2.11552 88 H 5 s Val( 1s) 0.77432 0.02688 89 H 5 s Ryd( 2s) 0.00039 0.68858 90 H 5 s Ryd( 3s) 0.00004 2.08043 91 H 5 px Ryd( 2p) 0.00036 1.71251 92 H 5 py Ryd( 2p) 0.00058 2.36035 93 H 5 pz Ryd( 2p) 0.00017 2.11552 Population inversion found on atom C 1 Population inversion found on atom N 2 Population inversion found on atom N 3 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.45145 1.99998 4.43001 0.02146 6.45145 N 2 0.04728 1.99999 4.92503 0.02769 6.95272 N 3 -0.04409 1.99999 5.00940 0.03470 7.04409 H 4 0.22413 0.00000 0.77432 0.00155 0.77587 H 5 0.22413 0.00000 0.77432 0.00155 0.77587 ==================================================================== * Total * 0.00000 5.99996 15.91308 0.08696 22.00000 Natural Population --------------------------------------------------------- Core 5.99996 ( 99.9994% of 6) Valence 15.91308 ( 99.4568% of 16) Natural Minimal Basis 21.91304 ( 99.6047% of 22) Natural Rydberg Basis 0.08696 ( 0.3953% of 22) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.03)2p( 3.40)3p( 0.01) N 2 [core]2s( 1.14)2p( 3.79)3s( 0.01)3p( 0.01)3d( 0.01) N 3 [core]2s( 1.61)2p( 3.40)3s( 0.01)3p( 0.01)3d( 0.01) H 4 1s( 0.77) H 5 1s( 0.77) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 21.21203 0.78797 3 6 0 2 1 1 2 2 1.47 21.21203 0.78797 3 6 0 2 1 1 3 2 1.90 21.21203 0.78797 3 6 0 2 1 1 ---------------------------------------------------------------------------- Strongly delocalized structure accepted ------------------------------------------------------- Core 5.99996 ( 99.999% of 6) Valence Lewis 15.21207 ( 95.075% of 16) ================== ============================= Total Lewis 21.21203 ( 96.418% of 22) ----------------------------------------------------- Valence non-Lewis 0.74720 ( 3.396% of 22) Rydberg non-Lewis 0.04077 ( 0.185% of 22) ================== ============================= Total non-Lewis 0.78797 ( 3.582% of 22) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.99998) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (1.99999) CR ( 1) N 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (1.99999) CR ( 1) N 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.34691) LP ( 1) C 1 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9978 -0.0603 -0.0075 -0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0244 0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.97580) LP ( 1) N 3 s( 66.39%)p 0.51( 33.54%)d 0.00( 0.07%) 0.0000 0.8144 0.0263 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5790 0.0150 -0.0007 0.0035 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0028 0.0006 -0.0261 0.0001 6. (1.99498) BD ( 1) C 1- N 2 ( 35.18%) 0.5932* C 1 s( 30.40%)p 2.28( 69.41%)d 0.01( 0.19%) 0.0000 0.5499 -0.0399 0.0023 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8300 0.0706 -0.0141 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0050 -0.0040 0.0432 -0.0022 ( 64.82%) 0.8051* N 2 s( 53.83%)p 0.86( 46.12%)d 0.00( 0.05%) 0.0000 0.7328 0.0359 0.0010 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6790 0.0097 -0.0063 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0015 0.0001 0.0232 0.0006 7. (1.95955) BD ( 1) C 1- H 4 ( 60.69%) 0.7791* C 1 s( 34.82%)p 1.87( 65.11%)d 0.00( 0.06%) 0.0000 0.5900 0.0103 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.7069 -0.0098 -0.0108 -0.0026 -0.3883 -0.0212 0.0000 -0.0010 0.0000 0.0000 0.0000 0.0000 -0.0095 0.0042 -0.0208 -0.0022 -0.0078 0.0013 ( 39.31%) 0.6269* H 4 s( 99.92%)p 0.00( 0.08%) 0.9996 -0.0016 0.0000 0.0000 -0.0251 0.0147 8. (1.95955) BD ( 1) C 1- H 5 ( 60.69%) 0.7791* C 1 s( 34.82%)p 1.87( 65.11%)d 0.00( 0.06%) 0.0000 0.5900 0.0103 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7069 0.0098 0.0108 0.0026 -0.3883 -0.0212 0.0000 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0095 -0.0042 -0.0208 -0.0022 -0.0078 0.0013 ( 39.31%) 0.6269* H 5 s( 99.92%)p 0.00( 0.08%) 0.9996 -0.0016 0.0000 0.0000 0.0251 0.0147 9. (1.99636) BD ( 1) N 2- N 3 ( 55.59%) 0.7456* N 2 s( 46.23%)p 1.16( 53.67%)d 0.00( 0.10%) 0.0000 0.6785 -0.0444 -0.0023 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7314 0.0417 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0028 0.0014 0.0289 -0.0110 ( 44.41%) 0.6664* N 3 s( 34.16%)p 1.91( 65.40%)d 0.01( 0.44%) 0.0000 0.5782 -0.0855 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8075 0.0431 -0.0048 -0.0057 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0021 0.0002 0.0658 0.0059 10. (1.99609) BD ( 2) N 2- N 3 ( 47.75%) 0.6910* N 2 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 0.0001 -0.0016 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0386 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 52.25%) 0.7228* N 3 s( 0.00%)p 1.00( 99.63%)d 0.00( 0.37%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9981 -0.0104 -0.0007 -0.0053 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0611 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.98283) BD ( 3) N 2- N 3 ( 60.84%) 0.7800* N 2 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0157 -0.0066 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0295 -0.0001 0.0000 0.0000 0.0000 0.0000 ( 39.16%) 0.6258* N 3 s( 0.00%)p 1.00( 99.50%)d 0.01( 0.50%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9968 -0.0371 -0.0021 -0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0708 0.0015 0.0000 0.0000 0.0000 0.0000 ---------------- non-Lewis ---------------------------------------------------- 12. (0.01777) BD*( 1) C 1- N 2 ( 64.82%) 0.8051* C 1 s( 30.40%)p 2.28( 69.41%)d 0.01( 0.19%) 0.0000 0.5499 -0.0399 0.0023 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8300 0.0706 -0.0141 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0050 -0.0040 0.0432 -0.0022 ( 35.18%) -0.5932* N 2 s( 53.83%)p 0.86( 46.12%)d 0.00( 0.05%) 0.0000 0.7328 0.0359 0.0010 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6790 0.0097 -0.0063 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0015 0.0001 0.0232 0.0006 13. (0.00786) BD*( 1) C 1- H 4 ( 39.31%) 0.6269* C 1 s( 34.82%)p 1.87( 65.11%)d 0.00( 0.06%) 0.0000 -0.5900 -0.0103 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7069 0.0098 0.0108 0.0026 0.3883 0.0212 0.0000 0.0010 0.0000 0.0000 0.0000 0.0000 0.0095 -0.0042 0.0208 0.0022 0.0078 -0.0013 ( 60.69%) -0.7791* H 4 s( 99.92%)p 0.00( 0.08%) -0.9996 0.0016 0.0000 0.0000 0.0251 -0.0147 14. (0.00786) BD*( 1) C 1- H 5 ( 39.31%) 0.6269* C 1 s( 34.82%)p 1.87( 65.11%)d 0.00( 0.06%) 0.0000 -0.5900 -0.0103 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.7069 -0.0098 -0.0108 -0.0026 0.3883 0.0212 0.0000 0.0010 0.0000 0.0000 0.0000 0.0000 -0.0095 0.0042 0.0208 0.0022 0.0078 -0.0013 ( 60.69%) -0.7791* H 5 s( 99.92%)p 0.00( 0.08%) -0.9996 0.0016 0.0000 0.0000 -0.0251 -0.0147 15. (0.01069) BD*( 1) N 2- N 3 ( 44.41%) 0.6664* N 2 s( 46.23%)p 1.16( 53.67%)d 0.00( 0.10%) 0.0000 0.6785 -0.0444 -0.0023 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7314 0.0417 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0028 0.0014 0.0289 -0.0110 ( 55.59%) -0.7456* N 3 s( 34.16%)p 1.91( 65.40%)d 0.01( 0.44%) 0.0000 0.5782 -0.0855 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8075 0.0431 -0.0048 -0.0057 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0021 0.0002 0.0658 0.0059 16. (0.63646) BD*( 2) N 2- N 3 ( 52.25%) 0.7228* N 2 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 0.0001 -0.0016 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0386 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 47.75%) -0.6910* N 3 s( 0.00%)p 1.00( 99.63%)d 0.00( 0.37%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9981 -0.0104 -0.0007 -0.0053 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0611 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (0.06655) BD*( 3) N 2- N 3 ( 39.16%) 0.6258* N 2 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9994 0.0157 0.0066 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0295 0.0001 0.0000 0.0000 0.0000 0.0000 ( 60.84%) -0.7800* N 3 s( 0.00%)p 1.00( 99.50%)d 0.01( 0.50%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9968 0.0371 0.0021 0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0708 -0.0015 0.0000 0.0000 0.0000 0.0000 18. (0.00389) RY ( 1) C 1 s( 0.00%)p 1.00( 96.10%)d 0.04( 3.90%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0542 0.9779 -0.0301 -0.0309 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1932 -0.0403 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (0.00139) RY ( 2) C 1 s( 0.00%)p 1.00( 80.76%)d 0.24( 19.24%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0034 0.8737 -0.1063 -0.1814 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4100 0.1559 0.0000 0.0000 0.0000 0.0000 20. (0.00085) RY ( 3) C 1 s( 37.97%)p 1.11( 42.10%)d 0.52( 19.93%) 0.0000 0.0109 0.5828 0.1998 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0184 -0.0471 0.5944 -0.2554 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1717 0.1361 0.3454 0.1787 21. (0.00013) RY ( 4) C 1 s( 1.70%)p54.41( 92.76%)d 3.25( 5.53%) 0.0000 0.0133 0.1162 0.0415 -0.0405 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0850 -0.9564 -0.0670 0.0340 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1008 -0.0928 -0.1717 0.0841 22. (0.00000) RY ( 5) C 1 s( 25.88%)p 0.04( 0.95%)d 2.83( 73.17%) 23. (0.00000) RY ( 6) C 1 s( 24.87%)p 1.97( 49.10%)d 1.05( 26.03%) 24. (0.00000) RY ( 7) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 25. (0.00000) RY ( 8) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 26. (0.00000) RY ( 9) C 1 s( 61.36%)p 0.29( 17.95%)d 0.34( 20.69%) 27. (0.00000) RY (10) C 1 s( 32.75%)p 1.11( 36.31%)d 0.94( 30.94%) 28. (0.00000) RY (11) C 1 s( 7.53%)p 9.13( 68.76%)d 3.15( 23.71%) 29. (0.00000) RY (12) C 1 s( 55.60%)p 0.42( 23.39%)d 0.38( 21.01%) 30. (0.00000) RY (13) C 1 s( 18.13%)p 1.54( 27.87%)d 2.98( 54.00%) 31. (0.00000) RY (14) C 1 s( 2.86%)p 3.35( 9.59%)d30.58( 87.55%) 32. (0.00000) RY (15) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 33. (0.00000) RY (16) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 34. (0.00000) RY (17) C 1 s( 0.00%)p 1.00( 3.81%)d25.27( 96.19%) 35. (0.00000) RY (18) C 1 s( 0.00%)p 1.00( 0.16%)d99.99( 99.84%) 36. (0.00000) RY (19) C 1 s( 6.12%)p 2.60( 15.89%)d12.74( 77.99%) 37. (0.00000) RY (20) C 1 s( 4.78%)p 4.62( 22.09%)d15.29( 73.13%) 38. (0.00000) RY (21) C 1 s( 9.42%)p 7.61( 71.65%)d 2.01( 18.93%) 39. (0.00000) RY (22) C 1 s( 10.97%)p 3.75( 41.19%)d 4.36( 47.84%) 40. (0.01086) RY ( 1) N 2 s( 13.41%)p 6.44( 86.44%)d 0.01( 0.15%) 0.0000 0.0344 0.3597 -0.0594 -0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0428 -0.9277 0.0425 0.0095 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0105 -0.0050 0.0109 0.0353 41. (0.00617) RY ( 2) N 2 s( 0.00%)p 1.00( 5.43%)d17.41( 94.57%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0375 0.2206 -0.0597 0.0264 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9690 0.0825 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 42. (0.00348) RY ( 3) N 2 s( 0.00%)p 1.00( 88.08%)d 0.14( 11.92%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0256 0.9205 0.1800 0.0211 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3390 0.0651 0.0000 0.0000 0.0000 0.0000 43. (0.00023) RY ( 4) N 2 s( 61.55%)p 0.04( 2.65%)d 0.58( 35.80%) 0.0000 0.0175 0.4567 0.6377 -0.0091 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0258 0.1301 0.0844 -0.0419 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1459 -0.0498 -0.5490 -0.1812 44. (0.00001) RY ( 5) N 2 s( 25.88%)p 0.18( 4.70%)d 2.68( 69.42%) 45. (0.00000) RY ( 6) N 2 s( 30.18%)p 1.81( 54.48%)d 0.51( 15.35%) 46. (0.00000) RY ( 7) N 2 s( 18.53%)p 2.86( 53.06%)d 1.53( 28.41%) 47. (0.00000) RY ( 8) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 48. (0.00000) RY ( 9) N 2 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 49. (0.00000) RY (10) N 2 s( 0.10%)p99.99( 99.78%)d 1.20( 0.12%) 50. (0.00000) RY (11) N 2 s( 0.05%)p99.99( 99.90%)d 1.20( 0.06%) 51. (0.00000) RY (12) N 2 s( 90.54%)p 0.04( 3.28%)d 0.07( 6.18%) 52. (0.00000) RY (13) N 2 s( 5.84%)p 8.54( 49.92%)d 7.57( 44.24%) 53. (0.00000) RY (14) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 54. (0.00000) RY (15) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 55. (0.00000) RY (16) N 2 s( 0.00%)p 1.00( 94.75%)d 0.06( 5.25%) 56. (0.00000) RY (17) N 2 s( 0.00%)p 1.00( 0.04%)d99.99( 99.96%) 57. (0.00000) RY (18) N 2 s( 0.00%)p 1.00( 11.63%)d 7.60( 88.37%) 58. (0.00000) RY (19) N 2 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 59. (0.00000) RY (20) N 2 s( 6.39%)p 2.87( 18.32%)d11.78( 75.29%) 60. (0.00000) RY (21) N 2 s( 0.18%)p99.99( 20.83%)d99.99( 78.98%) 61. (0.00000) RY (22) N 2 s( 47.29%)p 0.14( 6.85%)d 0.97( 45.86%) 62. (0.00975) RY ( 1) N 3 s( 0.00%)p 1.00( 97.84%)d 0.02( 2.16%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0189 0.9886 0.0019 0.0283 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1381 0.0502 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 63. (0.00168) RY ( 2) N 3 s( 80.12%)p 0.22( 17.98%)d 0.02( 1.90%) 0.0000 0.0250 0.8932 -0.0536 -0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0729 0.0306 0.4161 -0.0217 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0023 0.0650 -0.1213 64. (0.00051) RY ( 3) N 3 s( 0.00%)p 1.00( 96.81%)d 0.03( 3.19%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0474 0.9503 0.2497 -0.0212 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1632 0.0726 0.0000 0.0000 0.0000 0.0000 65. (0.00002) RY ( 4) N 3 s( 12.36%)p 5.49( 67.87%)d 1.60( 19.77%) 66. (0.00000) RY ( 5) N 3 s( 18.99%)p 2.80( 53.17%)d 1.47( 27.83%) 67. (0.00000) RY ( 6) N 3 s( 42.56%)p 0.94( 39.89%)d 0.41( 17.56%) 68. (0.00000) RY ( 7) N 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 69. (0.00000) RY ( 8) N 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 70. (0.00000) RY ( 9) N 3 s( 64.53%)p 0.30( 19.35%)d 0.25( 16.12%) 71. (0.00000) RY (10) N 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 72. (0.00000) RY (11) N 3 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.00%) 73. (0.00000) RY (12) N 3 s( 4.10%)p12.67( 51.94%)d10.73( 43.96%) 74. (0.00000) RY (13) N 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 75. (0.00000) RY (14) N 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 76. (0.00000) RY (15) N 3 s( 0.00%)p 1.00( 2.29%)d42.74( 97.71%) 77. (0.00000) RY (16) N 3 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 78. (0.00000) RY (17) N 3 s( 0.00%)p 1.00( 3.18%)d30.46( 96.82%) 79. (0.00000) RY (18) N 3 s( 0.03%)p19.12( 0.56%)d99.99( 99.42%) 80. (0.00000) RY (19) N 3 s( 0.36%)p19.04( 6.94%)d99.99( 92.70%) 81. (0.00000) RY (20) N 3 s( 0.32%)p13.92( 4.49%)d99.99( 95.19%) 82. (0.00000) RY (21) N 3 s( 57.76%)p 0.18( 10.31%)d 0.55( 31.92%) 83. (0.00000) RY (22) N 3 s( 18.30%)p 1.59( 29.08%)d 2.87( 52.62%) 84. (0.00041) RY ( 1) H 4 s( 96.79%)p 0.03( 3.21%) 0.0000 0.9837 0.0148 0.0000 -0.1318 -0.1212 85. (0.00036) RY ( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 86. (0.00011) RY ( 3) H 4 s( 31.87%)p 2.14( 68.13%) -0.0215 -0.1135 0.5526 0.0000 -0.8243 0.0430 87. (0.00002) RY ( 4) H 4 s( 69.39%)p 0.44( 30.61%) 88. (0.00000) RY ( 5) H 4 s( 2.04%)p48.08( 97.96%) 89. (0.00041) RY ( 1) H 5 s( 96.79%)p 0.03( 3.21%) 0.0000 0.9837 0.0148 0.0000 0.1318 -0.1212 90. (0.00036) RY ( 2) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 91. (0.00011) RY ( 3) H 5 s( 31.87%)p 2.14( 68.13%) -0.0215 -0.1135 0.5526 0.0000 0.8243 0.0430 92. (0.00002) RY ( 4) H 5 s( 69.39%)p 0.44( 30.61%) 93. (0.00000) RY ( 5) H 5 s( 2.04%)p48.08( 97.96%) NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 4. LP ( 1) C 1 -- -- 88.6 180.0 -- -- -- -- 5. LP ( 1) N 3 -- -- 0.0 0.0 -- -- -- -- 7. BD ( 1) C 1- H 4 118.0 90.0 116.4 90.0 1.5 -- -- -- 8. BD ( 1) C 1- H 5 118.0 270.0 116.4 270.0 1.5 -- -- -- 10. BD ( 2) N 2- N 3 0.0 0.0 88.1 180.0 88.1 92.3 180.0 87.7 11. BD ( 3) N 2- N 3 0.0 0.0 88.5 270.0 88.5 92.6 90.0 87.4 3-Center, 4-Electron A:-B-:C Hyperbonds (A-B :C <=> A: B-C) [threshold for detection: 33.3%] NBOs 3-center hybrids ------------- ---------------- Hyperbond A:-B-:C %A-B/%B-C occ BD(A-B) LP(C) h(A) h(B) h(C) ------------------- --------- ------ ------- ----- ---- ---- ---- 1. N 3:- N 2-: C 1 50.4/49.6 3.9795 10 4 14 15 4 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 4. LP ( 1) C 1 16. BD*( 2) N 2- N 3 183.62 0.13 0.139 4. LP ( 1) C 1 18. RY ( 1) C 1 3.09 0.67 0.041 4. LP ( 1) C 1 34. RY (17) C 1 1.28 2.04 0.046 4. LP ( 1) C 1 41. RY ( 2) N 2 2.23 2.10 0.061 4. LP ( 1) C 1 55. RY (16) N 2 0.91 1.08 0.028 4. LP ( 1) C 1 85. RY ( 2) H 4 0.91 1.88 0.037 4. LP ( 1) C 1 90. RY ( 2) H 5 0.91 1.88 0.037 5. LP ( 1) N 3 12. BD*( 1) C 1- N 2 11.07 1.02 0.095 5. LP ( 1) N 3 23. RY ( 6) C 1 0.84 2.40 0.040 5. LP ( 1) N 3 26. RY ( 9) C 1 0.88 7.97 0.075 5. LP ( 1) N 3 27. RY (10) C 1 0.74 4.43 0.051 5. LP ( 1) N 3 29. RY (12) C 1 0.58 10.25 0.069 5. LP ( 1) N 3 40. RY ( 1) N 2 9.64 1.62 0.112 6. BD ( 1) C 1- N 2 15. BD*( 1) N 2- N 3 3.47 1.63 0.067 6. BD ( 1) C 1- N 2 63. RY ( 2) N 3 2.74 2.87 0.079 7. BD ( 1) C 1- H 4 15. BD*( 1) N 2- N 3 3.71 1.30 0.062 7. BD ( 1) C 1- H 4 17. BD*( 3) N 2- N 3 8.19 0.52 0.058 7. BD ( 1) C 1- H 4 40. RY ( 1) N 2 1.03 1.65 0.037 7. BD ( 1) C 1- H 4 42. RY ( 3) N 2 1.20 1.29 0.035 8. BD ( 1) C 1- H 5 15. BD*( 1) N 2- N 3 3.71 1.30 0.062 8. BD ( 1) C 1- H 5 17. BD*( 3) N 2- N 3 8.19 0.52 0.058 8. BD ( 1) C 1- H 5 40. RY ( 1) N 2 1.03 1.65 0.037 8. BD ( 1) C 1- H 5 42. RY ( 3) N 2 1.20 1.29 0.035 9. BD ( 1) N 2- N 3 12. BD*( 1) C 1- N 2 3.89 1.56 0.070 9. BD ( 1) N 2- N 3 20. RY ( 3) C 1 1.74 3.90 0.074 10. BD ( 2) N 2- N 3 16. BD*( 2) N 2- N 3 6.21 0.42 0.046 10. BD ( 2) N 2- N 3 18. RY ( 1) C 1 2.34 0.96 0.042 11. BD ( 3) N 2- N 3 13. BD*( 1) C 1- H 4 4.23 0.87 0.054 11. BD ( 3) N 2- N 3 14. BD*( 1) C 1- H 5 4.23 0.87 0.054 11. BD ( 3) N 2- N 3 19. RY ( 2) C 1 1.47 1.61 0.043 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (CH2N2) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99998 -10.21061 2. CR ( 1) N 2 1.99999 -14.46230 3. CR ( 1) N 3 1.99999 -14.38923 4. LP ( 1) C 1 1.34691 -0.16599 16(v),18(g),41(v),34(g) 55(v),85(v),90(v) 5. LP ( 1) N 3 1.97580 -0.49418 12(v),40(v),26(r),23(r) 27(r),29(r) 6. BD ( 1) C 1- N 2 1.99498 -0.85047 15(g),63(v) 7. BD ( 1) C 1- H 4 1.95955 -0.52207 17(v),15(v),42(v),40(v) 8. BD ( 1) C 1- H 5 1.95955 -0.52207 17(v),15(v),42(v),40(v) 9. BD ( 1) N 2- N 3 1.99636 -1.03141 12(g),20(v) 10. BD ( 2) N 2- N 3 1.99609 -0.45679 16(g),18(v) 11. BD ( 3) N 2- N 3 1.98283 -0.46691 13(v),14(v),19(v) ------ non-Lewis ---------------------------------- 12. BD*( 1) C 1- N 2 0.01777 0.52822 13. BD*( 1) C 1- H 4 0.00786 0.40209 14. BD*( 1) C 1- H 5 0.00786 0.40209 15. BD*( 1) N 2- N 3 0.01069 0.78104 16. BD*( 2) N 2- N 3 0.63646 -0.03477 17. BD*( 3) N 2- N 3 0.06655 -0.00508 18. RY ( 1) C 1 0.00389 0.49945 19. RY ( 2) C 1 0.00139 1.14245 20. RY ( 3) C 1 0.00085 2.86523 21. RY ( 4) C 1 0.00013 0.64040 22. RY ( 5) C 1 0.00000 1.90076 23. RY ( 6) C 1 0.00000 1.90457 24. RY ( 7) C 1 0.00000 1.14315 25. RY ( 8) C 1 0.00000 1.57013 26. RY ( 9) C 1 0.00000 7.47733 27. RY (10) C 1 0.00000 3.93974 28. RY (11) C 1 0.00000 2.90603 29. RY (12) C 1 0.00000 9.75945 30. RY (13) C 1 0.00000 2.45738 31. RY (14) C 1 0.00000 2.60986 32. RY (15) C 1 0.00000 1.61269 33. RY (16) C 1 0.00000 2.31512 34. RY (17) C 1 0.00000 1.87168 35. RY (18) C 1 0.00000 2.50810 36. RY (19) C 1 0.00000 1.78818 37. RY (20) C 1 0.00000 3.04071 38. RY (21) C 1 0.00000 0.89494 39. RY (22) C 1 0.00000 3.38557 40. RY ( 1) N 2 0.01086 1.12761 41. RY ( 2) N 2 0.00617 1.93739 42. RY ( 3) N 2 0.00348 0.76930 43. RY ( 4) N 2 0.00023 2.60564 44. RY ( 5) N 2 0.00001 3.59106 45. RY ( 6) N 2 0.00000 6.52642 46. RY ( 7) N 2 0.00000 4.37263 47. RY ( 8) N 2 0.00000 1.17847 48. RY ( 9) N 2 0.00000 3.21376 49. RY (10) N 2 0.00000 1.56682 50. RY (11) N 2 0.00000 3.25908 51. RY (12) N 2 0.00000 23.14068 52. RY (13) N 2 0.00000 3.25790 53. RY (14) N 2 0.00000 1.63516 54. RY (15) N 2 0.00000 4.12519 55. RY (16) N 2 0.00000 0.90955 56. RY (17) N 2 0.00000 4.64842 57. RY (18) N 2 0.00000 2.07681 58. RY (19) N 2 0.00000 4.58377 59. RY (20) N 2 0.00000 2.01411 60. RY (21) N 2 0.00000 4.44977 61. RY (22) N 2 0.00000 8.14199 62. RY ( 1) N 3 0.00975 0.54826 63. RY ( 2) N 3 0.00168 2.01780 64. RY ( 3) N 3 0.00051 0.50198 65. RY ( 4) N 3 0.00002 3.45119 66. RY ( 5) N 3 0.00000 3.63546 67. RY ( 6) N 3 0.00000 14.00429 68. RY ( 7) N 3 0.00000 2.23017 69. RY ( 8) N 3 0.00000 1.94031 70. RY ( 9) N 3 0.00000 4.06821 71. RY (10) N 3 0.00000 2.30316 72. RY (11) N 3 0.00000 1.98949 73. RY (12) N 3 0.00000 1.41249 74. RY (13) N 3 0.00000 1.47199 75. RY (14) N 3 0.00000 4.27214 76. RY (15) N 3 0.00000 1.84934 77. RY (16) N 3 0.00000 4.40144 78. RY (17) N 3 0.00000 1.87309 79. RY (18) N 3 0.00000 4.40728 80. RY (19) N 3 0.00000 1.93344 81. RY (20) N 3 0.00000 4.36078 82. RY (21) N 3 0.00000 11.40536 83. RY (22) N 3 0.00000 7.69567 84. RY ( 1) H 4 0.00041 0.72077 85. RY ( 2) H 4 0.00036 1.71251 86. RY ( 3) H 4 0.00011 2.46007 87. RY ( 4) H 4 0.00002 1.98091 88. RY ( 5) H 4 0.00000 2.08069 89. RY ( 1) H 5 0.00041 0.72077 90. RY ( 2) H 5 0.00036 1.71251 91. RY ( 3) H 5 0.00011 2.46007 92. RY ( 4) H 5 0.00002 1.98091 93. RY ( 5) H 5 0.00000 2.08069 ------------------------------- Total Lewis 21.21203 ( 96.4183%) Valence non-Lewis 0.74720 ( 3.3964%) Rydberg non-Lewis 0.04077 ( 0.1853%) ------------------------------- Total unit 1 22.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 1 1 3 1 END BOND S 1 2 S 1 4 S 1 5 T 2 3 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 1206057 words of 99961895 available 6 candidate reference structure(s) calculated by SR LEWIS 0 candidate reference structure(s) added by SR HBRES Initial loops searched 28 bonding pattern(s); 3 were retained Delocalization list threshold set to 5.61 kcal/mol for reference 1 Delocalization list threshold set to 1.84 kcal/mol for reference 2 Delocalization list threshold set to 2.70 kcal/mol for reference 3 Reference 1: rho*=0.84887, f(w)=0.94722 converged after 11 iterations Reference 2: rho*=0.78797, f(w)=0.95201 converged after 20 iterations Reference 3: rho*=0.78988, f(w)=0.95747 converged after 19 iterations Multi-ref( 3): D(W)=0.07540, F(W)=0.39339 converged after 230 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 0.31585 0.84887 0.10388 0.94722 0.95001 0.95001 2 0.34205 0.78797 0.09510 0.95201 0.95567 0.95567 3 0.34210 0.78988 0.09516 0.95747 0.96121 0.96121 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 ---- --- --- --- --- --- 1. C 0 2 0 1 1 2. N 2 0 2 0 0 3. N 0 2 2 0 0 4. H 1 0 0 0 0 5. H 1 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 33.32 2*(2) 33.26 ( C 1- N 2), N 2- N 3, C 1, ( N 3) 3*(2) 28.17 ( C 1- N 2), C 1- N 3, N 2, ( N 3) 4 0.62 C 1- N 3, ( C 1- H 4), ( N 2- N 3), N 2 5 0.62 C 1- N 3, ( C 1- H 5), ( N 2- N 3), N 2 6 0.36 ( C 1- H 4), C 1 7 0.36 ( C 1- H 5), C 1 8 0.36 C 1- N 2, ( C 1- H 4), ( N 2- N 3), N 3 9 0.36 C 1- N 2, ( C 1- H 5), ( N 2- N 3), N 3 10 0.34 ( C 1- N 2), ( C 1- N 2), C 1- N 3, N 2- N 3, C 1, N 2, ( N 3), ( N 3) 11 0.31 ( C 1- N 2), C 1- N 3, ( C 1- H 4), C 1, N 2, ( N 3) 12 0.31 ( C 1- N 2), C 1- N 3, ( C 1- H 5), C 1, N 2, ( N 3) 13 0.26 ( C 1- N 2), C 1- N 3, C 1- N 3, ( C 1- H 4), ( N 2- N 3), N 2, N 2, ( N 3) 14 0.26 ( C 1- N 2), C 1- N 3, C 1- N 3, ( C 1- H 5), ( N 2- N 3), N 2, N 2, ( N 3) 15 0.17 ( C 1- N 2), ( C 1- N 2), C 1- N 3, C 1- N 3, N 2, N 2, ( N 3), ( N 3) 16 0.16 ( C 1- N 2), ( C 1- N 2), N 2- N 3, N 2- N 3, C 1, C 1, ( N 3), ( N 3) 17-26 0.76 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 ---- ------ ------ ------ ------ ------ 1. C t 0.3564 1.3653 0.3222 0.9780 0.9780 c --- 0.9322 0.2127 0.7689 0.7689 i --- 0.4331 0.1095 0.2092 0.2092 2. N t 1.3653 0.3194 2.3107 0.0000 0.0000 c 0.9322 --- 1.8712 0.0000 0.0000 i 0.4331 --- 0.4395 0.0000 0.0000 3. N t 0.3222 2.3107 1.3641 0.0000 0.0000 c 0.2127 1.8712 --- 0.0000 0.0000 i 0.1095 0.4395 --- 0.0000 0.0000 4. H t 0.9780 0.0000 0.0000 0.0029 0.0000 c 0.7689 0.0000 0.0000 --- 0.0000 i 0.2092 0.0000 0.0000 --- 0.0000 5. H t 0.9780 0.0000 0.0000 0.0000 0.0029 c 0.7689 0.0000 0.0000 0.0000 --- i 0.2092 0.0000 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.6436 2.6826 0.9610 2. N 3.6760 2.8034 0.8725 3. N 2.6329 2.0839 0.5490 4. H 0.9780 0.7689 0.2092 5. H 0.9780 0.7689 0.2092 $NRTSTR STR ! Wgt = 33.32% LONE 3 2 END BOND D 1 2 S 1 4 S 1 5 D 2 3 END END STR ! Wgt = 33.26% LONE 1 1 3 1 END BOND S 1 2 S 1 4 S 1 5 T 2 3 END END STR ! Wgt = 28.17% LONE 2 1 3 1 END BOND S 1 2 S 1 3 S 1 4 S 1 5 D 2 3 END END $END Maximum scratch memory used by NBO was 1621550 words (12.37 MB) Maximum scratch memory used by G09NBO was 52234 words (0.40 MB) Read Unf file /scratch/webmo-13362/319598/Gau-21618.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title CH2N2 diazomethane C2v NAtoms= 5 NBasis= 93 NBsUse= 93 ICharg= 0 Multip= 1 NE= 22 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 5 LenBuf= 4000 N= 5 0 0 0 0 Recovered energy= -148.789537069 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-2\SP\RB3LYP\6-311+G(2d,p)\C1H2N2\BESSELMAN\04-Dec-2 018\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom=Conn ectivity\\CH2N2 diazomethane C2v\\0,1\C,0,0.,0.,0.\N,0,0.,0.,1.292664\ N,0,0.,0.,2.426045\H,0,0.,0.951319,-0.505259\H,0,0.,-0.951319,-0.50525 9\\Version=EM64L-G09RevD.01\State=1-A1\HF=-148.7895371\RMSD=1.246e-09\ Dipole=0.,0.,-0.6548959\Quadrupole=-1.0370422,1.7879903,-0.7509481,0., 0.,0.\PG=C02V [C2(C1N1N1),SGV(H2)]\\@ HE THAT RISETH LATE MUST TROT ALL DAY. -- BENJAMIN FRANKLIN Job cpu time: 0 days 0 hours 0 minutes 25.6 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 4 18:09:00 2018.