Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/225173/Gau-2195111.inp" -scrdir="/scratch/webmo-1704971/225173/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2195112. 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 16-Feb-2025 ****************************************** ---------------------------------------------------- #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; ---------------------------- C3H7ON dimethyl formamide Cs ---------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C N 1 B1 C 2 B2 1 A1 O 3 B3 2 A2 1 D1 0 H 3 B4 4 A3 2 D2 0 C 2 B5 3 A4 4 D3 0 H 6 B6 2 A5 3 D4 0 H 6 B7 2 A6 3 D5 0 H 6 B8 2 A7 3 D6 0 H 1 B9 2 A8 3 D7 0 H 1 B10 2 A9 3 D8 0 H 1 B11 2 A10 3 D9 0 Variables: B1 1.45216 B2 1.35911 B3 1.21615 B4 1.10484 B5 1.44863 B6 1.0947 B7 1.0947 B8 1.09014 B9 1.09433 B10 1.08743 B11 1.09433 A1 120.48907 A2 125.75214 A3 122.15894 A4 121.68381 A5 110.95695 A6 110.95695 A7 109.67444 A8 110.5158 A9 108.4189 A10 110.5158 D1 0. D2 180. D3 180. D4 119.76231 D5 -119.76231 D6 0. D7 -119.8889 D8 0. D9 119.8889 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 1.452160 3 6 0 1.171184 0.000000 2.141740 4 8 0 2.284267 0.000000 1.651768 5 1 0 1.009783 0.000000 3.234728 6 6 0 -1.281115 0.000000 2.128391 7 1 0 -1.864263 0.887439 1.862380 8 1 0 -1.864263 -0.887439 1.862380 9 1 0 -1.126520 0.000000 3.207513 10 1 0 -0.510740 0.888603 -0.383526 11 1 0 1.031722 0.000000 -0.343586 12 1 0 -0.510740 -0.888603 -0.383526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.452160 0.000000 3 C 2.441049 1.359115 0.000000 4 O 2.818903 2.292972 1.216152 0.000000 5 H 3.388676 2.048709 1.104841 2.032258 0.000000 6 C 2.484210 1.448634 2.452335 3.597098 2.544051 7 H 2.780555 2.105067 3.174828 4.247612 3.306211 8 H 2.780555 2.105067 3.174828 4.247612 3.306211 9 H 3.399586 2.085740 2.532848 3.748841 2.136477 10 H 1.094332 2.102431 3.161559 3.569888 4.024098 11 H 1.087429 2.071028 2.489236 2.355909 3.578382 12 H 1.094332 2.102431 3.161559 3.569888 4.024098 6 7 8 9 10 6 C 0.000000 7 H 1.094702 0.000000 8 H 1.094702 1.774878 0.000000 9 H 1.090139 1.772342 1.772342 0.000000 10 H 2.773593 2.622235 3.167087 3.750248 0.000000 11 H 3.385245 3.747074 3.747074 4.155516 1.780562 12 H 2.773593 3.167087 2.622235 3.750248 1.777206 11 12 11 H 0.000000 12 H 1.780562 0.000000 Stoichiometry C3H7NO Framework group CS[SG(C3H3NO),X(H4)] Deg. of freedom 19 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.452157 0.341327 0.000000 2 7 0 0.000000 0.344489 -0.000000 3 6 0 -0.692128 -0.825191 -0.000000 4 8 0 -0.204581 -1.939338 -0.000000 5 1 0 -1.784762 -0.661410 -0.000000 6 6 0 -0.673439 1.627073 -0.000000 7 1 0 -0.406159 2.209641 0.887439 8 1 0 -0.406159 2.209641 -0.887439 9 1 0 -1.752895 1.474829 -0.000000 10 1 0 1.836794 0.851231 0.888603 11 1 0 1.793496 -0.691141 0.000000 12 1 0 1.836794 0.851231 -0.888603 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9165454 4.1919559 2.9575081 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 0.4563240000D+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 **** 4 0 S 6 1.00 0.000000000000 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 SP 3 1.00 0.000000000000 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 SP 1 1.00 0.000000000000 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2584000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6460000000D+00 0.1000000000D+01 **** 5 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 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 **** 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 **** 9 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 **** 10 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 **** 11 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 **** 12 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 132 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 122 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.5868437019 Hartrees. NAtoms= 12 NActive= 12 NUniq= 10 SFac= 1.44D+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= 177 RedAO= T EigKep= 3.50D-04 NBF= 122 55 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 122 55 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (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') (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 of the initial guess is 1-A'. 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) = -248.595277764 A.U. after 12 cycles NFock= 12 Conv=0.37D-08 -V/T= 2.0040 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (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') (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 -- -19.09193 -14.35514 -10.26776 -10.21973 -10.20632 Alpha occ. eigenvalues -- -1.04192 -0.95061 -0.74312 -0.71275 -0.57864 Alpha occ. eigenvalues -- -0.52615 -0.48929 -0.47674 -0.42257 -0.42002 Alpha occ. eigenvalues -- -0.41347 -0.39719 -0.38582 -0.26492 -0.25545 Alpha virt. eigenvalues -- -0.00579 0.00264 0.01946 0.02794 0.04263 Alpha virt. eigenvalues -- 0.04489 0.05414 0.06920 0.07263 0.08077 Alpha virt. eigenvalues -- 0.10060 0.11382 0.11505 0.12984 0.14713 Alpha virt. eigenvalues -- 0.16687 0.17030 0.18552 0.20019 0.20703 Alpha virt. eigenvalues -- 0.20837 0.21923 0.24326 0.25234 0.26084 Alpha virt. eigenvalues -- 0.27420 0.27534 0.29318 0.31439 0.36137 Alpha virt. eigenvalues -- 0.37091 0.38762 0.40276 0.44071 0.45083 Alpha virt. eigenvalues -- 0.47566 0.49162 0.50125 0.53205 0.54859 Alpha virt. eigenvalues -- 0.54907 0.57338 0.60323 0.60991 0.61320 Alpha virt. eigenvalues -- 0.64593 0.67318 0.67506 0.67877 0.71281 Alpha virt. eigenvalues -- 0.75057 0.78884 0.79538 0.82646 0.86933 Alpha virt. eigenvalues -- 0.88715 0.93378 0.96606 1.01341 1.04862 Alpha virt. eigenvalues -- 1.07147 1.09622 1.09887 1.13082 1.13823 Alpha virt. eigenvalues -- 1.14348 1.18701 1.22158 1.22955 1.28443 Alpha virt. eigenvalues -- 1.30505 1.35163 1.36033 1.41038 1.43628 Alpha virt. eigenvalues -- 1.44657 1.45914 1.58182 1.61752 1.63822 Alpha virt. eigenvalues -- 1.71150 1.72490 1.77994 1.82609 1.83800 Alpha virt. eigenvalues -- 1.84273 1.90078 1.90314 1.92097 1.95784 Alpha virt. eigenvalues -- 2.01297 2.15000 2.15271 2.16998 2.19016 Alpha virt. eigenvalues -- 2.25258 2.32010 2.32864 2.33565 2.36096 Alpha virt. eigenvalues -- 2.37524 2.42841 2.47118 2.57414 2.59624 Alpha virt. eigenvalues -- 2.62921 2.68743 2.69414 2.73086 2.82058 Alpha virt. eigenvalues -- 2.82379 2.83480 2.99191 3.08654 3.10884 Alpha virt. eigenvalues -- 3.14716 3.24302 3.27976 3.31052 3.32463 Alpha virt. eigenvalues -- 3.34003 3.41626 3.42959 3.49423 3.50997 Alpha virt. eigenvalues -- 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0.00000 0.00000 0.00003 -0.00002 169 4PX -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 170 4PY 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 171 4PZ -0.00000 -0.00000 -0.00000 -0.00000 0.00000 172 12 H 1S 0.00000 -0.00000 0.00000 0.00000 0.00036 173 2S -0.00000 -0.00000 0.00000 0.00009 0.00207 174 3S -0.00001 -0.00000 0.00027 0.00160 0.00485 175 4PX -0.00000 -0.00000 0.00000 0.00000 0.00004 176 4PY -0.00000 -0.00000 0.00000 0.00000 -0.00001 177 4PZ -0.00000 -0.00000 -0.00000 0.00000 0.00000 151 152 153 154 155 151 4PX 0.00030 152 4PY 0.00000 0.00063 153 4PZ 0.00000 0.00000 0.00106 154 9 H 1S 0.00005 0.00000 -0.00001 0.08319 155 2S 0.00052 -0.00001 -0.00014 0.08316 0.16815 156 3S 0.00016 -0.00004 -0.00015 0.01380 0.04328 157 4PX 0.00003 0.00000 0.00000 0.00000 0.00000 158 4PY 0.00000 0.00000 0.00001 0.00000 0.00000 159 4PZ 0.00001 0.00001 0.00000 0.00000 0.00000 160 10 H 1S -0.00000 0.00000 -0.00000 0.00000 0.00000 161 2S -0.00000 -0.00000 -0.00000 0.00000 -0.00000 162 3S -0.00000 -0.00001 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-0.00000 -0.00000 0.08357 162 3S 0.00000 -0.00000 -0.00000 0.00000 0.01578 163 4PX 0.00001 0.00000 -0.00000 -0.00000 0.00000 164 4PY 0.00000 -0.00000 -0.00000 0.00000 0.00000 165 4PZ 0.00000 -0.00000 -0.00000 -0.00000 0.00000 166 11 H 1S -0.00001 0.00000 0.00000 0.00000 -0.00001 167 2S -0.00007 0.00000 0.00000 0.00000 -0.00059 168 3S -0.00017 -0.00000 0.00000 0.00000 -0.00137 169 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4PY -0.00000 0.00000 0.00000 0.00000 0.00001 171 4PZ -0.00000 0.00000 0.00000 -0.00000 0.00003 172 12 H 1S 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 173 2S 0.00004 -0.00000 -0.00000 -0.00000 -0.00074 174 3S 0.00000 -0.00000 -0.00000 0.00000 -0.00294 175 4PX 0.00001 0.00000 -0.00000 -0.00000 0.00000 176 4PY 0.00000 -0.00000 -0.00000 0.00000 0.00000 177 4PZ 0.00000 -0.00000 -0.00000 -0.00000 0.00004 161 162 163 164 165 161 2S 0.16977 162 3S 0.05040 0.03310 163 4PX 0.00000 0.00000 0.00041 164 4PY 0.00000 0.00000 0.00000 0.00053 165 4PZ 0.00000 0.00000 0.00000 0.00000 0.00106 166 11 H 1S -0.00060 -0.00179 -0.00000 0.00005 -0.00001 167 2S -0.00436 -0.00647 -0.00001 0.00048 -0.00012 168 3S -0.00528 -0.00304 -0.00000 0.00008 -0.00011 169 4PX 0.00001 0.00000 -0.00000 -0.00000 0.00000 170 4PY 0.00001 -0.00018 -0.00000 0.00004 0.00001 171 4PZ 0.00032 0.00016 0.00000 0.00002 0.00000 172 12 H 1S -0.00074 -0.00294 0.00000 -0.00000 0.00004 173 2S -0.00569 -0.01187 0.00000 -0.00000 0.00033 174 3S -0.01187 -0.01284 0.00000 -0.00000 -0.00013 175 4PX 0.00000 0.00000 -0.00000 -0.00000 0.00000 176 4PY 0.00000 0.00000 -0.00000 -0.00000 0.00000 177 4PZ 0.00033 -0.00013 0.00000 0.00000 0.00007 166 167 168 169 170 166 11 H 1S 0.08262 167 2S 0.07915 0.15336 168 3S 0.00978 0.02967 0.01289 169 4PX 0.00000 0.00000 0.00000 0.00037 170 4PY 0.00000 0.00000 0.00000 -0.00000 0.00158 171 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 12 H 1S -0.00001 -0.00059 -0.00137 0.00000 0.00001 173 2S -0.00060 -0.00436 -0.00528 0.00001 0.00001 174 3S -0.00179 -0.00647 -0.00304 0.00000 -0.00018 175 4PX -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 176 4PY 0.00005 0.00048 0.00008 -0.00000 0.00004 177 4PZ -0.00001 -0.00012 -0.00011 0.00000 0.00001 171 172 173 174 175 171 4PZ 0.00031 172 12 H 1S 0.00003 0.08322 173 2S 0.00032 0.08357 0.16977 174 3S 0.00016 0.01578 0.05040 0.03310 175 4PX 0.00000 0.00000 0.00000 0.00000 0.00041 176 4PY 0.00002 0.00000 0.00000 0.00000 0.00000 177 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 177 176 4PY 0.00053 177 4PZ 0.00000 0.00106 Gross orbital populations: 1 1 1 C 1S 1.10320 2 2S 0.88531 3 2PX 0.18479 4 2PY 0.24118 5 2PZ 0.22899 6 3S 0.74901 7 3PX 0.43805 8 3PY 0.52223 9 3PZ 0.50514 10 4S 0.44674 11 4PX 0.18529 12 4PY 0.33691 13 4PZ 0.30431 14 5S 0.05957 15 5PX 0.00078 16 5PY 0.01679 17 5PZ 0.01915 18 6D 0 0.00316 19 6D+1 0.00357 20 6D-1 0.00242 21 6D+2 0.00516 22 6D-2 0.00188 23 7D 0 0.00530 24 7D+1 0.02772 25 7D-1 0.00368 26 7D+2 0.01338 27 7D-2 0.01302 28 2 N 1S 1.09449 29 2S 0.89659 30 2PX 0.24321 31 2PY 0.24668 32 2PZ 0.31935 33 3S 0.84992 34 3PX 0.57428 35 3PY 0.57935 36 3PZ 0.69315 37 4S 0.59229 38 4PX 0.23855 39 4PY 0.22922 40 4PZ 0.51392 41 5S -0.11525 42 5PX -0.03878 43 5PY -0.01583 44 5PZ -0.01246 45 6D 0 0.00064 46 6D+1 0.00052 47 6D-1 0.00061 48 6D+2 0.00227 49 6D-2 0.00260 50 7D 0 0.00358 51 7D+1 0.01283 52 7D-1 0.01498 53 7D+2 0.02176 54 7D-2 0.02365 55 3 C 1S 1.10358 56 2S 0.88478 57 2PX 0.23495 58 2PY 0.23889 59 2PZ 0.15832 60 3S 0.78529 61 3PX 0.49804 62 3PY 0.47670 63 3PZ 0.37778 64 4S 0.25281 65 4PX 0.12822 66 4PY 0.03330 67 4PZ 0.24840 68 5S 0.03062 69 5PX 0.00694 70 5PY 0.02583 71 5PZ 0.02455 72 6D 0 0.00314 73 6D+1 0.00120 74 6D-1 0.00904 75 6D+2 0.01408 76 6D-2 0.01424 77 7D 0 0.00181 78 7D+1 0.00385 79 7D-1 0.06089 80 7D+2 0.08488 81 7D-2 0.05397 82 4 O 1S 1.08393 83 2S 0.90907 84 2PX 0.36629 85 2PY 0.31338 86 2PZ 0.29147 87 3S 1.01108 88 3PX 0.74288 89 3PY 0.65758 90 3PZ 0.61462 91 4S 0.89932 92 4PX 0.53540 93 4PY 0.38636 94 4PZ 0.50842 95 5S 0.05417 96 5PX 0.04353 97 5PY 0.01742 98 5PZ 0.02803 99 6D 0 0.00050 100 6D+1 0.00011 101 6D-1 0.00059 102 6D+2 0.00105 103 6D-2 0.00108 104 7D 0 0.00181 105 7D+1 0.00184 106 7D-1 0.01079 107 7D+2 0.00702 108 7D-2 0.00611 109 5 H 1S 0.27878 110 2S 0.51497 111 3S 0.11561 112 4PX 0.01763 113 4PY 0.00291 114 4PZ 0.00361 115 6 C 1S 1.10321 116 2S 0.88535 117 2PX 0.22456 118 2PY 0.19777 119 2PZ 0.23103 120 3S 0.74934 121 3PX 0.49352 122 3PY 0.46118 123 3PZ 0.50829 124 4S 0.43777 125 4PX 0.29023 126 4PY 0.22321 127 4PZ 0.31664 128 5S 0.05662 129 5PX 0.01221 130 5PY 0.00196 131 5PZ 0.01614 132 6D 0 0.00314 133 6D+1 0.00085 134 6D-1 0.00539 135 6D+2 0.00393 136 6D-2 0.00326 137 7D 0 0.00634 138 7D+1 0.00524 139 7D-1 0.03197 140 7D+2 0.01360 141 7D-2 0.01189 142 7 H 1S 0.28021 143 2S 0.49525 144 3S 0.07826 145 4PX 0.00484 146 4PY 0.00673 147 4PZ 0.01174 148 8 H 1S 0.28021 149 2S 0.49525 150 3S 0.07826 151 4PX 0.00484 152 4PY 0.00673 153 4PZ 0.01174 154 9 H 1S 0.27998 155 2S 0.49493 156 3S 0.08646 157 4PX 0.01576 158 4PY 0.00382 159 4PZ 0.00520 160 10 H 1S 0.27997 161 2S 0.49734 162 3S 0.08459 163 4PX 0.00465 164 4PY 0.00706 165 4PZ 0.01169 166 11 H 1S 0.27749 167 2S 0.47044 168 3S 0.05830 169 4PX 0.00459 170 4PY 0.01641 171 4PZ 0.00503 172 12 H 1S 0.27997 173 2S 0.49734 174 3S 0.08459 175 4PX 0.00465 176 4PY 0.00706 177 4PZ 0.01169 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.904801 0.258934 -0.046353 -0.008875 0.013077 -0.056463 2 N 0.258934 6.481345 0.378366 -0.059348 -0.125240 0.311264 3 C -0.046353 0.378366 4.697664 0.380981 0.439505 -0.096225 4 O -0.008875 -0.059348 0.380981 8.200923 -0.048646 0.016520 5 H 0.013077 -0.125240 0.439505 -0.048646 0.642264 -0.002673 6 C -0.056463 0.311264 -0.096225 0.016520 -0.002673 4.894396 7 H 0.001147 -0.045254 -0.002211 0.000710 0.000131 0.410270 8 H 0.001147 -0.045254 -0.002211 0.000710 0.000131 0.410270 9 H 0.006525 -0.056333 0.008699 0.001171 0.014247 0.404298 10 H 0.408464 -0.045560 -0.000122 0.001364 -0.000205 0.000063 11 H 0.415870 -0.035255 -0.001858 0.006980 0.001124 0.002850 12 H 0.408464 -0.045560 -0.000122 0.001364 -0.000205 0.000063 7 8 9 10 11 12 1 C 0.001147 0.001147 0.006525 0.408464 0.415870 0.408464 2 N -0.045254 -0.045254 -0.056333 -0.045560 -0.035255 -0.045560 3 C -0.002211 -0.002211 0.008699 -0.000122 -0.001858 -0.000122 4 O 0.000710 0.000710 0.001171 0.001364 0.006980 0.001364 5 H 0.000131 0.000131 0.014247 -0.000205 0.001124 -0.000205 6 C 0.410270 0.410270 0.404298 0.000063 0.002850 0.000063 7 H 0.586869 -0.054632 -0.025461 0.009310 -0.000034 -0.003823 8 H -0.054632 0.586869 -0.025461 -0.003823 -0.000034 0.009310 9 H -0.025461 -0.025461 0.558744 0.000021 -0.000316 0.000021 10 H 0.009310 -0.003823 0.000021 0.587599 -0.022715 -0.049097 11 H -0.000034 -0.000034 -0.000316 -0.022715 0.488354 -0.022715 12 H -0.003823 0.009310 0.000021 -0.049097 -0.022715 0.587599 Mulliken charges: 1 1 C -0.306738 2 N 0.027895 3 C 0.243886 4 O -0.493854 5 H 0.066490 6 C -0.294629 7 H 0.122979 8 H 0.122979 9 H 0.113845 10 H 0.114700 11 H 0.167748 12 H 0.114700 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.090410 2 N 0.027895 3 C 0.310376 4 O -0.493854 6 C 0.065174 Electronic spatial extent (au): = 444.2822 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1554 Y= 4.1817 Z= -0.0000 Tot= 4.1846 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.9685 YY= -37.7986 ZZ= -31.4022 XY= -0.6150 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.4213 YY= -5.4089 ZZ= 0.9876 XY= -0.6150 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.9199 YYY= 17.0029 ZZZ= -0.0000 XYY= 0.8976 XXY= -1.4425 XXZ= 0.0000 XZZ= 0.7154 YZZ= -0.0200 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -193.3733 YYYY= -375.0104 ZZZZ= -45.6637 XXXY= -4.1981 XXXZ= -0.0000 YYYX= -10.7008 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -89.1429 XXZZ= -41.4829 YYZZ= -61.9829 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 0.3568 N-N= 1.815868437019D+02 E-N=-9.434885868860D+02 KE= 2.475951287073D+02 Symmetry A' KE= 2.363586282839D+02 Symmetry A" KE= 1.123650042344D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.091932 29.128298 2 O -14.355139 22.051992 3 O -10.267762 15.955922 4 O -10.219732 15.956187 5 O -10.206323 15.955720 6 O -1.041917 2.513723 7 O -0.950614 2.102856 8 O -0.743122 1.438069 9 O -0.712753 1.652985 10 O -0.578635 1.500689 11 O -0.526149 1.321949 12 O -0.489291 1.054725 13 O -0.476739 1.723627 14 O -0.422574 1.412571 15 O -0.420023 1.054983 16 O -0.413468 1.810260 17 O -0.397188 1.386774 18 O -0.385817 1.587108 19 O -0.264919 2.267691 20 O -0.255449 1.921435 21 V -0.005794 0.360023 22 V 0.002645 1.336048 23 V 0.019460 0.317171 24 V 0.027944 0.310728 25 V 0.042635 0.403420 26 V 0.044891 0.684324 27 V 0.054143 0.307304 28 V 0.069196 0.258227 29 V 0.072633 0.335748 30 V 0.080766 0.341632 31 V 0.100604 0.346876 32 V 0.113821 0.325833 33 V 0.115054 0.761866 34 V 0.129845 0.344065 35 V 0.147126 0.789404 36 V 0.166865 0.713112 37 V 0.170305 0.848978 38 V 0.185522 1.529973 39 V 0.200192 0.498118 40 V 0.207028 0.840329 41 V 0.208374 0.886963 42 V 0.219234 1.482799 43 V 0.243264 0.780036 44 V 0.252336 0.577257 45 V 0.260845 0.837262 46 V 0.274205 0.916052 47 V 0.275338 0.691894 48 V 0.293182 0.813321 49 V 0.314387 0.776019 50 V 0.361367 1.043403 51 V 0.370909 1.720998 52 V 0.387625 0.798859 53 V 0.402762 1.240016 54 V 0.440715 0.906714 55 V 0.450830 1.374819 56 V 0.475663 1.162959 57 V 0.491619 1.566629 58 V 0.501247 1.257511 59 V 0.532054 1.502103 60 V 0.548588 1.775886 61 V 0.549067 1.717839 62 V 0.573379 1.521889 63 V 0.603226 2.433000 64 V 0.609914 1.294314 65 V 0.613197 1.589855 66 V 0.645925 1.803069 67 V 0.673182 1.895944 68 V 0.675056 1.404131 69 V 0.678770 1.814704 70 V 0.712806 1.757088 71 V 0.750570 1.747240 72 V 0.788840 2.125431 73 V 0.795382 1.688947 74 V 0.826457 2.332225 75 V 0.869335 1.883078 76 V 0.887146 1.514703 77 V 0.933776 1.778175 78 V 0.966056 2.003125 79 V 1.013406 1.664905 80 V 1.048620 1.678075 81 V 1.071473 1.996270 82 V 1.096221 1.756298 83 V 1.098868 2.064009 84 V 1.130819 2.026281 85 V 1.138231 2.027039 86 V 1.143478 2.566259 87 V 1.187011 2.102405 88 V 1.221575 2.056342 89 V 1.229548 2.340249 90 V 1.284431 2.942803 91 V 1.305049 2.596923 92 V 1.351627 2.611201 93 V 1.360332 2.108488 94 V 1.410382 2.240351 95 V 1.436282 2.125675 96 V 1.446574 2.100280 97 V 1.459139 2.648538 98 V 1.581822 3.509005 99 V 1.617518 2.473773 100 V 1.638223 2.829702 101 V 1.711503 2.897699 102 V 1.724897 2.452346 103 V 1.779943 3.271717 104 V 1.826090 3.206963 105 V 1.838003 2.625612 106 V 1.842732 2.655355 107 V 1.900782 2.999284 108 V 1.903141 2.683420 109 V 1.920974 2.894844 110 V 1.957843 2.769184 111 V 2.012970 3.011654 112 V 2.149998 3.921314 113 V 2.152707 3.938438 114 V 2.169976 3.871698 115 V 2.190160 3.769837 116 V 2.252583 4.010960 117 V 2.320103 4.056414 118 V 2.328644 3.108562 119 V 2.335647 3.881814 120 V 2.360960 3.061172 121 V 2.375235 3.858242 122 V 2.428411 3.476924 123 V 2.471180 3.502854 124 V 2.574141 3.844231 125 V 2.596238 3.902914 126 V 2.629210 4.300114 127 V 2.687428 4.106444 128 V 2.694139 4.110818 129 V 2.730856 4.225305 130 V 2.820578 6.169963 131 V 2.823790 4.384879 132 V 2.834799 4.440928 133 V 2.991909 4.613402 134 V 3.086539 5.719250 135 V 3.108839 5.879257 136 V 3.147157 5.903342 137 V 3.243021 5.844839 138 V 3.279764 5.207605 139 V 3.310519 5.854532 140 V 3.324627 5.229836 141 V 3.340027 6.259846 142 V 3.416260 5.122748 143 V 3.429586 5.399370 144 V 3.494230 6.627112 145 V 3.509975 6.115828 146 V 3.572989 5.934728 147 V 3.621583 6.133049 148 V 3.677306 6.465854 149 V 3.759815 6.511760 150 V 3.781435 6.258249 151 V 3.838295 6.257572 152 V 3.920189 8.489403 153 V 3.999782 6.563338 154 V 4.154987 6.172154 155 V 4.227252 6.532919 156 V 4.228783 6.294185 157 V 4.262391 6.471204 158 V 5.010896 9.195128 159 V 5.037394 10.674500 160 V 5.048677 8.416291 161 V 5.095838 10.932610 162 V 5.119559 8.649531 163 V 5.195654 7.649603 164 V 5.351211 9.493605 165 V 5.470470 8.261471 166 V 5.834139 8.637819 167 V 6.065236 12.196195 168 V 6.823139 10.195669 169 V 6.876602 10.257172 170 V 7.039313 10.426905 171 V 7.242609 10.665407 172 V 7.257535 10.609776 173 V 23.975965 60.380797 174 V 24.069757 60.421005 175 V 24.094928 60.464505 176 V 35.498458 89.006173 177 V 50.005492 123.693560 Total kinetic energy from orbitals= 2.475951287073D+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: C3H7ON dimethyl formamide Cs Storage needed: 94815 in NPA, 126018 in NBO ( 104856760 available) GSVD: LWork= 11337 too small for GESVD, short by 27765 words or 27765 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99934 -10.06999 2 C 1 S Val( 2S) 1.06722 -0.25632 3 C 1 S Ryd( 4S) 0.00084 0.88137 4 C 1 S Ryd( 3S) 0.00013 0.63322 5 C 1 S Ryd( 5S) 0.00000 23.24742 6 C 1 px Val( 2p) 0.85334 -0.08240 7 C 1 px Ryd( 4p) 0.00244 0.59447 8 C 1 px Ryd( 3p) 0.00020 0.21135 9 C 1 px Ryd( 5p) 0.00008 3.11157 10 C 1 py Val( 2p) 1.23783 -0.11845 11 C 1 py Ryd( 4p) 0.00280 0.67494 12 C 1 py Ryd( 3p) 0.00018 0.26100 13 C 1 py Ryd( 5p) 0.00002 3.13758 14 C 1 pz Val( 2p) 1.19062 -0.11296 15 C 1 pz Ryd( 4p) 0.00101 0.59017 16 C 1 pz Ryd( 3p) 0.00017 0.19938 17 C 1 pz Ryd( 5p) 0.00005 3.03622 18 C 1 dxy Ryd( 3d) 0.00045 1.87147 19 C 1 dxy Ryd( 4d) 0.00023 2.76059 20 C 1 dxz Ryd( 3d) 0.00077 1.78121 21 C 1 dxz Ryd( 4d) 0.00006 2.57977 22 C 1 dyz Ryd( 3d) 0.00129 1.85389 23 C 1 dyz Ryd( 4d) 0.00008 2.72839 24 C 1 dx2y2 Ryd( 3d) 0.00198 2.06593 25 C 1 dx2y2 Ryd( 4d) 0.00001 3.04883 26 C 1 dz2 Ryd( 3d) 0.00131 1.98548 27 C 1 dz2 Ryd( 4d) 0.00002 2.94621 28 N 2 S Cor( 1S) 1.99935 -14.19367 29 N 2 S Val( 2S) 1.22898 -0.53792 30 N 2 S Ryd( 4S) 0.00098 1.49479 31 N 2 S Ryd( 3S) 0.00022 0.95968 32 N 2 S Ryd( 5S) 0.00000 34.88024 33 N 2 px Val( 2p) 1.29578 -0.25878 34 N 2 px Ryd( 4p) 0.00116 1.30998 35 N 2 px Ryd( 3p) 0.00046 0.74363 36 N 2 px Ryd( 5p) 0.00007 4.18662 37 N 2 py Val( 2p) 1.29905 -0.26256 38 N 2 py Ryd( 4p) 0.00204 1.27974 39 N 2 py Ryd( 3p) 0.00036 0.74437 40 N 2 py Ryd( 5p) 0.00010 4.33650 41 N 2 pz Val( 2p) 1.66197 -0.25831 42 N 2 pz Ryd( 3p) 0.00517 0.56801 43 N 2 pz Ryd( 4p) 0.00067 0.60369 44 N 2 pz Ryd( 5p) 0.00000 3.80495 45 N 2 dxy Ryd( 3d) 0.00140 1.82348 46 N 2 dxy Ryd( 4d) 0.00026 5.17179 47 N 2 dxz Ryd( 3d) 0.00044 1.43064 48 N 2 dxz Ryd( 4d) 0.00018 4.78913 49 N 2 dyz Ryd( 3d) 0.00048 1.40431 50 N 2 dyz Ryd( 4d) 0.00010 4.77696 51 N 2 dx2y2 Ryd( 3d) 0.00086 1.84223 52 N 2 dx2y2 Ryd( 4d) 0.00028 5.18541 53 N 2 dz2 Ryd( 3d) 0.00167 1.64091 54 N 2 dz2 Ryd( 4d) 0.00004 4.83398 55 C 3 S Cor( 1S) 1.99941 -10.14342 56 C 3 S Val( 2S) 0.83768 -0.15269 57 C 3 S Ryd( 4S) 0.00930 0.72793 58 C 3 S Ryd( 3S) 0.00021 0.70670 59 C 3 S Ryd( 5S) 0.00004 22.38722 60 C 3 px Val( 2p) 1.01692 -0.06069 61 C 3 px Ryd( 4p) 0.00435 1.20193 62 C 3 px Ryd( 3p) 0.00039 0.70132 63 C 3 px Ryd( 5p) 0.00021 2.25386 64 C 3 py Val( 2p) 0.77178 0.00683 65 C 3 py Ryd( 4p) 0.01383 1.08163 66 C 3 py Ryd( 3p) 0.00053 0.76471 67 C 3 py Ryd( 5p) 0.00020 2.34518 68 C 3 pz Val( 2p) 0.78680 -0.12113 69 C 3 pz Ryd( 4p) 0.00177 0.73312 70 C 3 pz Ryd( 3p) 0.00060 0.53575 71 C 3 pz Ryd( 5p) 0.00008 2.19636 72 C 3 dxy Ryd( 4d) 0.00183 3.34790 73 C 3 dxy Ryd( 3d) 0.00006 2.87582 74 C 3 dxz Ryd( 4d) 0.00025 2.61799 75 C 3 dxz Ryd( 3d) 0.00002 2.11327 76 C 3 dyz Ryd( 4d) 0.00200 2.81091 77 C 3 dyz Ryd( 3d) 0.00018 2.22264 78 C 3 dx2y2 Ryd( 4d) 0.00170 3.48651 79 C 3 dx2y2 Ryd( 3d) 0.00012 3.10121 80 C 3 dz2 Ryd( 4d) 0.00030 2.84570 81 C 3 dz2 Ryd( 3d) 0.00014 2.68902 82 O 4 S Cor( 1S) 1.99976 -18.83563 83 O 4 S Val( 2S) 1.70502 -0.87100 84 O 4 S Ryd( 3S) 0.00415 0.84048 85 O 4 S Ryd( 4S) 0.00017 1.49120 86 O 4 S Ryd( 5S) 0.00000 49.70748 87 O 4 px Val( 2p) 1.79949 -0.25133 88 O 4 px Ryd( 3p) 0.00225 0.79420 89 O 4 px Ryd( 5p) 0.00002 5.14802 90 O 4 px Ryd( 4p) 0.00006 0.81988 91 O 4 py Val( 2p) 1.60322 -0.27600 92 O 4 py Ryd( 4p) 0.00111 0.93988 93 O 4 py Ryd( 5p) 0.00011 5.52376 94 O 4 py Ryd( 3p) 0.00006 0.87623 95 O 4 pz Val( 2p) 1.49681 -0.23731 96 O 4 pz Ryd( 3p) 0.00096 0.64300 97 O 4 pz Ryd( 5p) 0.00002 4.97531 98 O 4 pz Ryd( 4p) 0.00002 0.79697 99 O 4 dxy Ryd( 3d) 0.00573 1.89443 100 O 4 dxy Ryd( 4d) 0.00006 6.99133 101 O 4 dxz Ryd( 3d) 0.00108 1.53403 102 O 4 dxz Ryd( 4d) 0.00003 6.77539 103 O 4 dyz Ryd( 3d) 0.00461 1.56661 104 O 4 dyz Ryd( 4d) 0.00004 6.86037 105 O 4 dx2y2 Ryd( 3d) 0.00589 1.93284 106 O 4 dx2y2 Ryd( 4d) 0.00007 7.00111 107 O 4 dz2 Ryd( 3d) 0.00219 1.73659 108 O 4 dz2 Ryd( 4d) 0.00001 6.88341 109 H 5 S Val( 1S) 0.88865 -0.02771 110 H 5 S Ryd( 2S) 0.00172 0.79014 111 H 5 S Ryd( 3S) 0.00007 2.05724 112 H 5 px Ryd( 2p) 0.00076 2.79300 113 H 5 py Ryd( 2p) 0.00014 2.15461 114 H 5 pz Ryd( 2p) 0.00009 1.69874 115 C 6 S Cor( 1S) 1.99935 -10.08348 116 C 6 S Val( 2S) 1.06260 -0.26676 117 C 6 S Ryd( 4S) 0.00075 0.84684 118 C 6 S Ryd( 3S) 0.00014 0.70347 119 C 6 S Ryd( 5S) 0.00000 23.11592 120 C 6 px Val( 2p) 1.13453 -0.12098 121 C 6 px Ryd( 4p) 0.00253 0.67946 122 C 6 px Ryd( 3p) 0.00020 0.26730 123 C 6 px Ryd( 5p) 0.00004 3.06958 124 C 6 py Val( 2p) 0.93848 -0.10062 125 C 6 py Ryd( 4p) 0.00222 0.59721 126 C 6 py Ryd( 3p) 0.00021 0.23632 127 C 6 py Ryd( 5p) 0.00006 3.05792 128 C 6 pz Val( 2p) 1.19733 -0.12525 129 C 6 pz Ryd( 4p) 0.00029 0.58702 130 C 6 pz Ryd( 3p) 0.00010 0.23397 131 C 6 pz Ryd( 5p) 0.00002 2.96754 132 C 6 dxy Ryd( 3d) 0.00118 1.90450 133 C 6 dxy Ryd( 4d) 0.00008 2.92215 134 C 6 dxz Ryd( 3d) 0.00051 1.65214 135 C 6 dxz Ryd( 4d) 0.00007 2.57213 136 C 6 dyz Ryd( 3d) 0.00162 1.89916 137 C 6 dyz Ryd( 4d) 0.00002 2.77392 138 C 6 dx2y2 Ryd( 3d) 0.00110 1.96087 139 C 6 dx2y2 Ryd( 4d) 0.00016 2.91503 140 C 6 dz2 Ryd( 3d) 0.00153 1.93126 141 C 6 dz2 Ryd( 4d) 0.00004 2.93031 142 H 7 S Val( 1S) 0.81058 0.00157 143 H 7 S Ryd( 2S) 0.00103 0.54465 144 H 7 S Ryd( 3S) 0.00008 2.21153 145 H 7 px Ryd( 2p) 0.00011 2.01400 146 H 7 py Ryd( 2p) 0.00018 2.31538 147 H 7 pz Ryd( 2p) 0.00024 2.48626 148 H 8 S Val( 1S) 0.81058 0.00157 149 H 8 S Ryd( 2S) 0.00103 0.54465 150 H 8 S Ryd( 3S) 0.00008 2.21153 151 H 8 px Ryd( 2p) 0.00011 2.01400 152 H 8 py Ryd( 2p) 0.00018 2.31538 153 H 8 pz Ryd( 2p) 0.00024 2.48626 154 H 9 S Val( 1S) 0.79729 0.00238 155 H 9 S Ryd( 2S) 0.00121 0.67265 156 H 9 S Ryd( 3S) 0.00007 2.04799 157 H 9 px Ryd( 2p) 0.00032 2.84793 158 H 9 py Ryd( 2p) 0.00011 2.11180 159 H 9 pz Ryd( 2p) 0.00012 1.88450 160 H 10 S Val( 1S) 0.81116 0.00769 161 H 10 S Ryd( 2S) 0.00082 0.54533 162 H 10 S Ryd( 3S) 0.00009 2.21256 163 H 10 px Ryd( 2p) 0.00013 2.22883 164 H 10 py Ryd( 2p) 0.00013 2.13033 165 H 10 pz Ryd( 2p) 0.00024 2.49172 166 H 11 S Val( 1S) 0.76453 0.04171 167 H 11 S Ryd( 2S) 0.00135 0.97975 168 H 11 S Ryd( 3S) 0.00008 1.75669 169 H 11 px Ryd( 2p) 0.00017 2.27093 170 H 11 py Ryd( 2p) 0.00026 2.74136 171 H 11 pz Ryd( 2p) 0.00011 1.91114 172 H 12 S Val( 1S) 0.81116 0.00769 173 H 12 S Ryd( 2S) 0.00082 0.54533 174 H 12 S Ryd( 3S) 0.00009 2.21256 175 H 12 px Ryd( 2p) 0.00013 2.22883 176 H 12 py Ryd( 2p) 0.00013 2.13033 177 H 12 pz Ryd( 2p) 0.00024 2.49172 WARNING: Population inversion found on atom C 1 Population inversion found on atom N 2 Population inversion found on atom C 3 Population inversion found on atom O 4 Population inversion found on atom C 6 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.36249 1.99934 4.34903 0.01412 6.36249 N 2 -0.50208 1.99935 5.48579 0.01693 7.50208 C 3 0.54930 1.99941 3.41318 0.03811 5.45070 O 4 -0.63295 1.99976 6.60455 0.02864 8.63295 H 5 0.10856 0.00000 0.88865 0.00278 0.89144 C 6 -0.34515 1.99935 4.33294 0.01286 6.34515 H 7 0.18777 0.00000 0.81058 0.00165 0.81223 H 8 0.18777 0.00000 0.81058 0.00165 0.81223 H 9 0.20089 0.00000 0.79729 0.00182 0.79911 H 10 0.18743 0.00000 0.81116 0.00141 0.81257 H 11 0.23351 0.00000 0.76453 0.00197 0.76649 H 12 0.18743 0.00000 0.81116 0.00141 0.81257 ======================================================================= * Total * 0.00000 9.99722 29.87943 0.12335 40.00000 Natural Population -------------------------------------------------------- Core 9.99722 ( 99.9722% of 10) Valence 29.87943 ( 99.5981% of 30) Natural Minimal Basis 39.87665 ( 99.6916% of 40) Natural Rydberg Basis 0.12335 ( 0.3084% of 40) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.07)2p( 3.28)3d( 0.01)4p( 0.01) N 2 [core]2S( 1.23)2p( 4.26)3p( 0.01) C 3 [core]2S( 0.84)2p( 2.58)4S( 0.01)4p( 0.02)4d( 0.01) O 4 [core]2S( 1.71)2p( 4.90)3d( 0.02) H 5 1S( 0.89) C 6 [core]2S( 1.06)2p( 3.27)3d( 0.01)4p( 0.01) H 7 1S( 0.81) H 8 1S( 0.81) H 9 1S( 0.80) H 10 1S( 0.81) H 11 1S( 0.76) H 12 1S( 0.81) 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 38.98835 1.01165 5 13 0 2 3 2 0.20 2(2) 1.90 38.77491 1.22509 5 13 0 2 3 2 0.19 3(3) 1.90 38.15020 1.84980 5 14 0 1 2 2 1.20 4(4) 1.90 38.77491 1.22509 5 13 0 2 3 2 0.19 5(5) 1.90 38.15020 1.84980 5 14 0 1 2 2 1.20 6(6) 1.90 38.77491 1.22509 5 13 0 2 3 2 0.19 7(7) 1.90 38.15020 1.84980 5 14 0 1 2 2 1.20 8(8) 1.90 38.77491 1.22509 5 13 0 2 3 2 0.19 9(9) 1.90 38.15020 1.84980 5 14 0 1 2 2 1.20 10(1) 1.80 39.37664 0.62336 5 12 0 3 1 1 0.20 11(2) 1.80 39.16321 0.83679 5 12 0 3 1 1 0.67 12(3) 1.80 39.37664 0.62336 5 12 0 3 1 1 0.20 13(1) 1.70 38.81858 1.18142 5 13 0 2 1 2 0.20 14(2) 1.70 39.16321 0.83679 5 12 0 3 1 1 0.67 15(3) 1.70 38.81858 1.18142 5 13 0 2 1 2 0.20 16(4) 1.70 39.16321 0.83679 5 12 0 3 1 1 0.67 17(5) 1.70 38.81858 1.18142 5 13 0 2 1 2 0.20 18(6) 1.70 39.16321 0.83679 5 12 0 3 1 1 0.67 19(7) 1.70 38.81858 1.18142 5 13 0 2 1 2 0.20 20(8) 1.70 39.16321 0.83679 5 12 0 3 1 1 0.67 21(9) 1.70 38.81858 1.18142 5 13 0 2 1 2 0.20 22(1) 1.60 39.37664 0.62336 5 12 0 3 0 1 0.20 23(2) 1.60 39.37664 0.62336 5 12 0 3 0 1 0.20 24(1) 1.50 38.88128 1.11872 5 11 0 4 0 1 0.67 25(2) 1.50 38.88128 1.11872 5 11 0 4 0 1 0.67 26(1) 1.80 39.37664 0.62336 5 12 0 3 1 1 0.20 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 9.99722 ( 99.972% of 10) Valence Lewis 29.37943 ( 97.931% of 30) ================== ============================ Total Lewis 39.37664 ( 98.442% of 40) ----------------------------------------------------- Valence non-Lewis 0.56030 ( 1.401% of 40) Rydberg non-Lewis 0.06306 ( 0.158% of 40) ================== ============================ Total non-Lewis 0.62336 ( 1.558% of 40) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98845) BD ( 1) C 1 - N 2 ( 36.62%) 0.6052* C 1 s( 23.90%)p 3.18( 75.90%)d 0.01( 0.20%) 0.0001 0.4882 0.0267 -0.0007 0.0003 -0.8699 0.0440 -0.0112 0.0013 0.0114 0.0016 0.0019 -0.0010 -0.0000 -0.0000 0.0000 -0.0000 -0.0019 0.0007 -0.0000 -0.0000 -0.0000 0.0000 0.0368 0.0010 -0.0247 0.0009 ( 63.38%) 0.7961* N 2 s( 31.81%)p 2.14( 68.12%)d 0.00( 0.07%) -0.0001 0.5640 0.0016 -0.0014 -0.0001 0.8252 -0.0110 -0.0122 0.0014 0.0007 -0.0028 -0.0012 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0006 0.0000 0.0000 0.0000 0.0000 0.0150 0.0047 -0.0212 0.0032 2. (1.98900) BD ( 1) C 1 - H 10 ( 59.60%) 0.7720* C 1 s( 25.12%)p 2.98( 74.78%)d 0.00( 0.10%) -0.0001 0.5011 -0.0060 0.0013 0.0000 0.2851 -0.0117 -0.0018 -0.0006 0.4086 0.0103 -0.0002 -0.0006 0.7066 0.0082 -0.0027 0.0018 0.0063 0.0007 0.0122 0.0018 0.0225 -0.0005 -0.0062 0.0005 0.0162 0.0013 ( 40.40%) 0.6356* H 10 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0021 0.0000 -0.0084 -0.0067 -0.0135 3. (1.98933) BD ( 1) C 1 - H 11 ( 61.81%) 0.7862* C 1 s( 25.92%)p 2.85( 73.98%)d 0.00( 0.10%) 0.0001 -0.5091 0.0030 0.0022 0.0002 -0.2741 0.0042 0.0044 -0.0007 0.8151 0.0155 0.0007 -0.0005 -0.0000 -0.0000 0.0000 -0.0000 0.0130 -0.0010 -0.0000 -0.0000 -0.0000 0.0000 0.0256 -0.0006 0.0135 0.0014 ( 38.19%) 0.6180* H 11 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0022 0.0000 0.0071 -0.0160 0.0000 4. (1.98900) BD ( 1) C 1 - H 12 ( 59.60%) 0.7720* C 1 s( 25.12%)p 2.98( 74.78%)d 0.00( 0.10%) -0.0001 0.5011 -0.0060 0.0013 0.0000 0.2851 -0.0117 -0.0018 -0.0006 0.4086 0.0103 -0.0002 -0.0006 -0.7066 -0.0082 0.0027 -0.0018 0.0063 0.0007 -0.0122 -0.0018 -0.0225 0.0005 -0.0062 0.0005 0.0162 0.0013 ( 40.40%) 0.6356* H 12 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0021 0.0000 -0.0084 -0.0067 0.0135 5. (1.98973) BD ( 1) N 2 - C 3 ( 63.99%) 0.7999* N 2 s( 35.74%)p 1.79( 64.14%)d 0.00( 0.12%) -0.0000 0.5978 -0.0017 0.0045 0.0002 -0.4080 0.0099 0.0027 0.0010 -0.6890 0.0093 0.0066 0.0019 0.0000 0.0000 0.0000 0.0000 0.0244 0.0022 0.0000 0.0000 0.0000 0.0000 -0.0152 -0.0003 -0.0188 0.0006 ( 36.01%) 0.6001* C 3 s( 33.22%)p 2.01( 66.67%)d 0.00( 0.11%) 0.0001 0.5762 -0.0119 0.0107 -0.0003 0.4626 -0.0156 -0.0034 0.0023 0.6715 -0.0368 -0.0092 0.0029 0.0000 0.0000 0.0000 0.0000 0.0276 -0.0032 0.0000 0.0000 0.0000 0.0000 -0.0105 0.0037 -0.0116 0.0098 6. (1.99004) BD ( 1) N 2 - C 6 ( 62.92%) 0.7932* N 2 s( 32.32%)p 2.09( 67.60%)d 0.00( 0.08%) -0.0001 0.5684 0.0062 -0.0033 -0.0001 -0.3896 0.0021 0.0048 0.0005 0.7239 -0.0081 -0.0106 0.0009 0.0000 0.0000 0.0000 0.0000 -0.0160 -0.0028 0.0000 0.0000 0.0000 0.0000 -0.0068 -0.0036 -0.0216 0.0038 ( 37.08%) 0.6089* C 6 s( 24.66%)p 3.05( 75.14%)d 0.01( 0.20%) 0.0001 0.4959 0.0266 -0.0030 0.0001 0.4050 -0.0189 -0.0054 -0.0028 -0.7651 0.0384 0.0102 0.0023 0.0000 0.0000 0.0000 0.0000 -0.0294 -0.0019 0.0000 0.0000 0.0000 0.0000 -0.0209 -0.0003 -0.0259 0.0022 7. (1.99773) BD ( 1) C 3 - O 4 ( 29.06%) 0.5390* C 3 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.16%) 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 0.9985 0.0342 0.0158 -0.0056 0.0000 0.0000 0.0152 -0.0034 -0.0366 -0.0046 0.0000 0.0000 0.0000 0.0000 ( 70.94%) 0.8423* O 4 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) 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 0.9982 -0.0068 -0.0029 0.0019 0.0000 0.0000 -0.0230 -0.0001 0.0543 0.0009 0.0000 0.0000 0.0000 0.0000 8. (1.99520) BD ( 2) C 3 - O 4 ( 35.55%) 0.5962* C 3 s( 34.68%)p 1.88( 65.21%)d 0.00( 0.11%) -0.0001 0.5849 -0.0688 -0.0067 -0.0020 0.3364 -0.0093 -0.0078 -0.0002 -0.7306 0.0699 0.0080 0.0011 0.0000 0.0000 0.0000 0.0000 -0.0223 0.0055 0.0000 0.0000 0.0000 0.0000 -0.0158 0.0059 -0.0161 0.0023 ( 64.45%) 0.8028* O 4 s( 40.15%)p 1.48( 59.32%)d 0.01( 0.53%) 0.0000 0.6325 -0.0373 0.0003 -0.0002 -0.3076 0.0096 0.0004 -0.0002 0.7059 -0.0144 -0.0012 -0.0018 0.0000 0.0000 0.0000 0.0000 -0.0444 -0.0032 0.0000 0.0000 0.0000 0.0000 -0.0449 -0.0025 -0.0362 -0.0020 9. (1.98043) BD ( 1) C 3 - H 5 ( 57.05%) 0.7553* C 3 s( 32.55%)p 2.07( 67.40%)d 0.00( 0.06%) 0.0004 -0.5685 -0.0474 0.0031 -0.0012 0.8166 0.0244 -0.0063 0.0017 -0.0769 -0.0232 0.0052 0.0038 0.0000 0.0000 0.0000 0.0000 0.0083 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.0207 0.0054 0.0034 -0.0031 ( 42.95%) 0.6554* H 5 s( 99.93%)p 0.00( 0.07%) -0.9996 -0.0086 0.0004 -0.0260 0.0013 0.0000 10. (1.99022) BD ( 1) C 6 - H 7 ( 59.78%) 0.7732* C 6 s( 25.19%)p 2.97( 74.71%)d 0.00( 0.10%) -0.0001 0.5018 -0.0065 0.0020 0.0002 0.2260 0.0132 -0.0007 0.0001 0.4433 -0.0037 0.0007 -0.0007 0.7066 0.0082 0.0030 0.0020 0.0081 0.0006 0.0118 0.0004 0.0223 0.0010 -0.0010 -0.0017 0.0171 0.0004 ( 40.22%) 0.6342* H 7 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0030 0.0001 -0.0021 -0.0106 -0.0135 11. (1.99022) BD ( 1) C 6 - H 8 ( 59.78%) 0.7732* C 6 s( 25.19%)p 2.97( 74.71%)d 0.00( 0.10%) -0.0001 0.5018 -0.0065 0.0020 0.0002 0.2260 0.0132 -0.0007 0.0001 0.4433 -0.0037 0.0007 -0.0007 -0.7066 -0.0082 -0.0030 -0.0020 0.0081 0.0006 -0.0118 -0.0004 -0.0223 -0.0010 -0.0010 -0.0017 0.0171 0.0004 ( 40.22%) 0.6342* H 8 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0030 0.0001 -0.0021 -0.0106 0.0135 12. (1.98908) BD ( 1) C 6 - H 9 ( 60.12%) 0.7753* C 6 s( 25.03%)p 2.99( 74.87%)d 0.00( 0.10%) 0.0001 -0.5003 0.0027 0.0022 0.0005 0.8553 0.0090 0.0015 -0.0003 0.1298 0.0154 -0.0033 0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.0141 0.0013 -0.0000 -0.0000 -0.0000 -0.0000 -0.0237 -0.0019 0.0153 -0.0001 ( 39.88%) 0.6315* H 9 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0019 -0.0002 -0.0182 0.0016 0.0000 13. (1.99934) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 -0.0000 0.0000 -0.0000 0.0002 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 14. (1.99935) CR ( 1) N 2 s(100.00%) 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 0.0000 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 15. (1.99941) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0000 -0.0003 -0.0000 0.0000 -0.0000 -0.0001 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 16. (1.99976) CR ( 1) O 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0003 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 17. (1.99935) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0001 0.0000 0.0000 0.0000 0.0001 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 18. (1.66412) LP ( 1) N 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 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 0.9994 0.0227 0.0189 0.0008 0.0000 0.0000 -0.0142 0.0040 -0.0142 0.0024 0.0000 0.0000 0.0000 0.0000 19. (1.98481) LP ( 1) O 4 s( 59.94%)p 0.67( 39.98%)d 0.00( 0.08%) -0.0004 0.7740 0.0193 -0.0000 0.0001 0.2411 -0.0038 0.0024 -0.0019 -0.5844 0.0046 -0.0052 0.0013 0.0000 0.0000 0.0000 0.0000 0.0155 0.0008 0.0000 0.0000 0.0000 0.0000 0.0176 0.0005 0.0153 0.0008 20. (1.85205) LP ( 2) O 4 s( 0.02%)p99.99( 99.70%)d15.27( 0.28%) 0.0001 0.0097 0.0059 -0.0074 0.0000 0.9183 0.0110 -0.0003 0.0023 0.3917 0.0085 -0.0024 -0.0017 0.0000 0.0000 0.0000 0.0000 0.0373 -0.0015 0.0000 0.0000 0.0000 0.0000 -0.0375 0.0016 -0.0023 0.0002 21. (0.00255) RY*( 1) C 1 s( 0.05%)p99.99( 94.94%)d96.23( 5.01%) 0.0000 -0.0039 0.0090 0.0199 0.0053 0.0060 0.1139 0.0320 -0.0070 -0.0226 0.9529 0.1544 -0.0552 0.0000 0.0000 0.0000 -0.0000 0.0755 0.1998 0.0000 0.0000 0.0000 -0.0000 0.0446 0.0251 0.0424 -0.0043 22. (0.00149) RY*( 2) C 1 s( 0.00%)p 1.00( 63.81%)d 0.57( 36.19%) -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 -0.0208 0.7804 -0.0439 0.1634 0.0000 -0.0000 0.5683 0.1576 0.0305 0.1143 -0.0000 -0.0000 0.0000 0.0000 23. (0.00121) RY*( 3) C 1 s( 17.64%)p 4.57( 80.68%)d 0.10( 1.68%) 0.0000 -0.0091 0.3936 -0.1461 -0.0008 0.0517 0.8599 -0.0229 -0.1242 0.0109 -0.0629 -0.2034 -0.0579 -0.0000 -0.0000 -0.0000 0.0000 -0.0653 -0.0088 -0.0000 -0.0000 -0.0000 0.0000 -0.0309 0.0496 -0.0849 0.0434 24. (0.00035) RY*( 4) C 1 s( 28.38%)p 0.88( 25.08%)d 1.64( 46.54%) 0.0000 0.0018 0.3276 0.4197 -0.0162 0.0062 -0.0927 0.4037 0.2362 0.0068 -0.0631 -0.1049 -0.0916 -0.0000 -0.0000 0.0000 -0.0000 -0.4766 0.4706 -0.0000 -0.0000 -0.0000 0.0000 0.0789 -0.0645 -0.0198 -0.0778 25. (0.00025) RY*( 5) C 1 s( 0.00%)p 1.00( 40.10%)d 1.49( 59.90%) -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 -0.0181 0.0111 0.6327 -0.0156 0.0000 0.0000 0.0302 0.2248 0.5999 -0.4333 -0.0000 -0.0000 0.0000 0.0000 26. (0.00025) RY*( 6) C 1 s( 23.40%)p 1.15( 26.86%)d 2.13( 49.73%) -0.0000 0.0018 0.4178 0.2425 -0.0251 -0.0182 -0.2250 0.2832 0.0123 -0.0020 0.1377 -0.3437 0.0146 -0.0000 -0.0000 0.0000 -0.0000 0.3537 -0.3850 -0.0000 -0.0000 -0.0000 -0.0000 -0.4149 0.1323 -0.0682 0.1723 27. (0.00009) RY*( 7) C 1 s( 0.00%)p 1.00( 55.44%)d 0.80( 44.56%) 28. (0.00008) RY*( 8) C 1 s( 3.11%)p14.34( 44.60%)d16.81( 52.29%) 29. (0.00005) RY*( 9) C 1 s( 20.26%)p 3.61( 73.16%)d 0.32( 6.58%) 30. (0.00001) RY*(10) C 1 s( 64.58%)p 0.38( 24.55%)d 0.17( 10.88%) 31. (0.00000) RY*(11) C 1 s( 0.34%)p99.99( 97.67%)d 5.77( 1.99%) 32. (0.00000) RY*(12) C 1 s( 0.00%)p 1.00( 99.51%)d 0.00( 0.49%) 33. (0.00001) RY*(13) C 1 s( 0.26%)p19.15( 4.94%)d99.99( 94.80%) 34. (0.00000) RY*(14) C 1 s( 33.24%)p 1.95( 64.66%)d 0.06( 2.10%) 35. (0.00000) RY*(15) C 1 s( 0.00%)p 1.00( 37.17%)d 1.69( 62.83%) 36. (0.00000) RY*(16) C 1 s( 0.00%)p 1.00( 2.83%)d34.32( 97.17%) 37. (0.00000) RY*(17) C 1 s( 96.45%)p 0.03( 3.34%)d 0.00( 0.21%) 38. (0.00000) RY*(18) C 1 s( 0.00%)p 1.00( 1.27%)d77.62( 98.73%) 39. (0.00001) RY*(19) C 1 s( 6.24%)p 7.98( 49.73%)d 7.06( 44.04%) 40. (0.00000) RY*(20) C 1 s( 1.17%)p 3.76( 4.41%)d80.55( 94.42%) 41. (0.00000) RY*(21) C 1 s( 3.77%)p 1.41( 5.34%)d24.08( 90.89%) 42. (0.00000) RY*(22) C 1 s( 1.06%)p 0.45( 0.47%)d93.02( 98.47%) 43. (0.00456) RY*( 1) N 2 s( 0.00%)p 1.00( 96.39%)d 0.04( 3.61%) 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 -0.0234 0.9731 -0.1282 0.0001 0.0000 0.0000 -0.1439 0.0233 -0.1178 -0.0312 0.0000 0.0000 0.0000 0.0000 44. (0.00229) RY*( 2) N 2 s( 3.93%)p21.40( 84.03%)d 3.07( 12.05%) -0.0000 -0.0022 0.1977 0.0124 0.0038 0.0002 0.2721 -0.1629 -0.0648 -0.0070 -0.8431 0.1519 -0.0401 -0.0000 -0.0000 -0.0000 -0.0000 -0.0360 0.2440 -0.0000 -0.0000 -0.0000 -0.0000 -0.1142 0.2151 -0.0176 0.0016 45. (0.00128) RY*( 3) N 2 s( 55.17%)p 0.36( 19.91%)d 0.45( 24.92%) -0.0000 -0.0105 0.7407 -0.0542 -0.0056 -0.0005 0.1326 -0.2283 -0.0983 -0.0133 0.2664 -0.1756 -0.1331 0.0000 0.0000 0.0000 0.0000 -0.3669 -0.1519 0.0000 0.0000 0.0000 0.0000 -0.0859 0.1397 -0.2474 0.0590 46. (0.00099) RY*( 4) N 2 s( 14.08%)p 4.86( 68.46%)d 1.24( 17.46%) -0.0000 0.0029 0.3235 0.1894 0.0139 -0.0027 -0.7731 0.1810 0.0027 -0.0064 -0.1536 0.1264 -0.1208 -0.0000 -0.0000 -0.0000 -0.0000 -0.0864 0.2063 -0.0000 -0.0000 -0.0000 -0.0000 -0.2174 -0.2643 0.0701 -0.0504 47. (0.00032) RY*( 5) N 2 s( 38.45%)p 1.09( 42.05%)d 0.51( 19.50%) 0.0000 0.0016 0.2647 0.5607 -0.0008 0.0109 0.3837 0.2420 -0.1486 0.0205 0.2337 0.3415 -0.1444 0.0000 0.0000 0.0000 0.0000 0.3468 0.2042 0.0000 0.0000 0.0000 0.0000 0.0622 -0.1095 0.0441 -0.1235 48. (0.00022) RY*( 6) N 2 s( 4.17%)p 2.67( 11.12%)d20.33( 84.71%) -0.0000 -0.0064 0.1867 0.0804 -0.0168 -0.0216 -0.2631 0.0811 0.0679 -0.0039 -0.1359 -0.0018 0.1089 0.0000 0.0000 0.0000 0.0000 0.1713 -0.0798 0.0000 0.0000 0.0000 0.0000 0.8262 0.2664 -0.2261 0.0817 49. (0.00019) RY*( 7) N 2 s( 0.00%)p 1.00( 1.93%)d50.87( 98.07%) 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 0.0065 0.0513 -0.1224 -0.0402 0.0000 0.0000 0.0849 0.7897 0.5512 0.2147 0.0000 0.0000 0.0000 0.0000 50. (0.00014) RY*( 8) N 2 s( 0.00%)p 1.00( 0.57%)d99.99( 99.43%) 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 0.0029 0.0418 -0.0559 -0.0281 0.0000 0.0000 -0.2562 -0.4825 0.4350 0.7118 0.0000 0.0000 0.0000 0.0000 51. (0.00015) RY*( 9) N 2 s( 9.52%)p 6.72( 64.03%)d 2.78( 26.45%) 0.0000 -0.0128 -0.1200 0.2825 -0.0289 -0.0051 -0.1724 -0.5364 0.4768 0.0145 0.1323 0.2698 -0.0702 -0.0000 -0.0000 -0.0000 -0.0000 0.2205 -0.0332 -0.0000 -0.0000 -0.0000 -0.0000 -0.2322 0.2940 -0.2704 0.0355 52. (0.00015) RY*(10) N 2 s( 16.16%)p 1.99( 32.12%)d 3.20( 51.72%) -0.0000 -0.0190 -0.1569 0.3674 -0.0412 0.0098 -0.0088 0.4125 -0.1661 -0.0047 -0.1355 -0.0888 0.3114 0.0000 0.0000 0.0000 0.0000 -0.1257 -0.3324 0.0000 0.0000 0.0000 0.0000 -0.2976 0.1410 -0.5253 0.0813 53. (0.00005) RY*(11) N 2 s( 3.66%)p 8.88( 32.48%)d17.45( 63.86%) 54. (0.00001) RY*(12) N 2 s( 3.39%)p18.88( 64.04%)d 9.60( 32.56%) 55. (0.00000) RY*(13) N 2 s( 9.66%)p 1.20( 11.55%)d 8.16( 78.79%) 56. (0.00001) RY*(14) N 2 s( 31.10%)p 2.00( 62.30%)d 0.21( 6.59%) 57. (0.00001) RY*(15) N 2 s( 4.31%)p 3.96( 17.06%)d18.25( 78.63%) 58. (0.00000) RY*(16) N 2 s( 0.00%)p 1.00( 98.41%)d 0.02( 1.59%) 59. (0.00000) RY*(17) N 2 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 60. (0.00000) RY*(18) N 2 s( 6.68%)p13.29( 88.76%)d 0.68( 4.56%) 61. (0.00000) RY*(19) N 2 s( 0.00%)p 1.00( 99.77%)d 0.00( 0.23%) 62. (0.00000) RY*(20) N 2 s( 99.29%)p 0.00( 0.20%)d 0.01( 0.51%) 63. (0.00000) RY*(21) N 2 s( 0.00%)p 1.00( 2.61%)d37.36( 97.39%) 64. (0.00000) RY*(22) N 2 s( 0.57%)p 3.55( 2.01%)d99.99( 97.43%) 65. (0.01222) RY*( 1) C 3 s( 13.65%)p 6.25( 85.23%)d 0.08( 1.13%) 0.0000 0.0448 0.3648 -0.0199 -0.0309 0.0076 0.3281 -0.0365 0.0128 -0.0789 -0.8539 0.0657 -0.0572 -0.0000 -0.0000 -0.0000 -0.0000 0.0484 -0.0064 -0.0000 -0.0000 -0.0000 -0.0000 -0.0929 0.0119 -0.0063 0.0091 66. (0.00505) RY*( 2) C 3 s( 36.17%)p 0.64( 23.02%)d 1.13( 40.80%) -0.0000 0.0118 0.5994 -0.0474 -0.0025 0.0586 0.2585 -0.1549 0.0569 0.0117 0.3028 0.2000 0.0301 0.0000 0.0000 0.0000 0.0000 -0.4458 -0.0109 0.0000 0.0000 0.0000 0.0000 0.4394 -0.1059 0.0663 0.0221 67. (0.00323) RY*( 3) C 3 s( 0.00%)p 1.00( 10.94%)d 8.14( 89.06%) 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 0.0221 0.2146 0.2470 -0.0433 0.0000 0.0000 0.0567 0.0345 0.9047 0.2601 0.0000 0.0000 0.0000 0.0000 68. (0.00303) RY*( 4) C 3 s( 17.86%)p 3.94( 70.41%)d 0.66( 11.73%) 0.0000 -0.0070 0.4202 0.0435 -0.0063 0.0416 -0.7560 0.1717 0.1665 -0.0453 -0.1315 -0.1562 -0.1729 -0.0000 -0.0000 -0.0000 -0.0000 0.1902 0.0236 -0.0000 -0.0000 -0.0000 -0.0000 0.2743 0.0229 0.0435 0.0543 69. (0.00038) RY*( 5) C 3 s( 0.00%)p 1.00( 94.97%)d 0.05( 5.03%) 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 -0.0377 0.9188 -0.0773 -0.3131 0.0000 0.0000 -0.1054 -0.0137 -0.1955 -0.0290 0.0000 0.0000 0.0000 0.0000 70. (0.00036) RY*( 6) C 3 s( 20.72%)p 1.86( 38.44%)d 1.97( 40.85%) 0.0000 0.0041 0.4544 -0.0177 -0.0197 0.0174 0.3240 0.0919 0.0797 -0.0121 0.3572 -0.3695 -0.0035 0.0000 0.0000 0.0000 0.0000 0.4978 0.1419 0.0000 0.0000 0.0000 0.0000 -0.3422 0.1118 0.0148 0.1036 71. (0.00017) RY*( 7) C 3 s( 28.60%)p 2.27( 64.97%)d 0.22( 6.43%) -0.0000 0.0026 -0.1094 0.4541 -0.2605 -0.0109 0.1182 0.3251 0.6101 -0.0012 -0.0019 0.3133 0.2441 0.0000 0.0000 0.0000 0.0000 0.0713 0.1354 0.0000 0.0000 0.0000 0.0000 0.0653 0.0144 0.0745 0.1757 72. (0.00010) RY*( 8) C 3 s( 23.13%)p 2.17( 50.29%)d 1.15( 26.59%) 0.0000 -0.0000 0.1688 0.4346 0.1180 0.0036 -0.1483 -0.1261 -0.5183 -0.0136 0.0472 0.3851 0.2136 0.0000 0.0000 0.0000 0.0000 0.1831 -0.1747 0.0000 0.0000 0.0000 0.0000 -0.1776 -0.0507 0.2262 0.3414 73. (0.00008) RY*( 9) C 3 s( 12.69%)p 2.90( 36.74%)d 3.99( 50.57%) 74. (0.00003) RY*(10) C 3 s( 10.77%)p 3.70( 39.81%)d 4.59( 49.42%) 75. (0.00000) RY*(11) C 3 s( 0.00%)p 1.00( 92.83%)d 0.08( 7.17%) 76. (0.00000) RY*(12) C 3 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 77. (0.00000) RY*(13) C 3 s( 71.83%)p 0.31( 22.53%)d 0.08( 5.64%) 78. (0.00000) RY*(14) C 3 s( 0.88%)p14.87( 13.06%)d97.97( 86.06%) 79. (0.00000) RY*(15) C 3 s( 0.00%)p 1.00( 0.90%)d99.99( 99.10%) 80. (0.00001) RY*(16) C 3 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 81. (0.00000) RY*(17) C 3 s( 3.82%)p14.17( 54.16%)d10.99( 42.02%) 82. (0.00000) RY*(18) C 3 s( 0.00%)p 1.00( 0.60%)d99.99( 99.40%) 83. (0.00001) RY*(19) C 3 s( 3.98%)p21.60( 86.02%)d 2.51( 10.00%) 84. (0.00000) RY*(20) C 3 s( 11.87%)p 1.18( 14.04%)d 6.24( 74.10%) 85. (0.00000) RY*(21) C 3 s( 24.78%)p 0.06( 1.38%)d 2.98( 73.84%) 86. (0.00000) RY*(22) C 3 s( 18.81%)p 0.03( 0.64%)d 4.28( 80.55%) 87. (0.00268) RY*( 1) O 4 s( 1.63%)p56.16( 91.54%)d 4.19( 6.83%) 0.0000 0.0005 0.1034 -0.0748 -0.0042 -0.0234 0.8283 0.0196 0.0763 -0.0085 0.4665 -0.0368 -0.0594 0.0000 0.0000 0.0000 0.0000 0.1331 -0.1163 0.0000 0.0000 0.0000 0.0000 -0.1270 0.1402 -0.0331 0.0131 88. (0.00168) RY*( 2) O 4 s( 96.22%)p 0.03( 3.34%)d 0.00( 0.44%) 0.0000 0.0089 0.9786 0.0658 -0.0088 -0.0207 -0.1221 0.0405 0.0575 0.0379 -0.0099 -0.0946 -0.0508 0.0000 0.0000 0.0000 0.0000 -0.0025 0.0455 0.0000 0.0000 0.0000 0.0000 0.0024 0.0319 0.0330 0.0161 89. (0.00128) RY*( 3) O 4 s( 0.00%)p 1.00( 82.19%)d 0.22( 17.81%) 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 -0.0082 0.8917 0.1004 -0.1286 0.0000 0.0000 -0.3159 0.1520 0.1415 -0.1876 0.0000 0.0000 0.0000 0.0000 90. (0.00017) RY*( 4) O 4 s( 13.27%)p 4.75( 63.08%)d 1.78( 23.65%) -0.0000 -0.0050 0.0575 0.3596 0.0060 -0.0099 0.2939 -0.1185 -0.0930 -0.0240 -0.6577 0.2576 0.1489 -0.0000 -0.0000 -0.0000 -0.0000 0.2768 -0.1248 -0.0000 -0.0000 -0.0000 -0.0000 -0.3581 0.0838 -0.0950 0.0031 91. (0.00011) RY*( 5) O 4 s( 7.09%)p 3.12( 22.09%)d 9.99( 70.83%) 0.0000 0.0233 -0.0084 0.2649 0.0073 -0.0314 -0.1590 -0.1331 0.0794 0.0535 0.2645 0.3066 0.0613 0.0000 0.0000 0.0000 0.0000 0.7002 -0.0451 0.0000 0.0000 0.0000 0.0000 0.4266 0.0097 0.1803 0.0366 92. (0.00004) RY*( 6) O 4 s( 7.52%)p 5.03( 37.80%)d 7.27( 54.68%) 93. (0.00004) RY*( 7) O 4 s( 5.75%)p15.78( 90.71%)d 0.62( 3.54%) 94. (0.00002) RY*( 8) O 4 s( 13.20%)p 0.58( 7.65%)d 6.00( 79.15%) 95. (0.00000) RY*( 9) O 4 s( 0.49%)p99.99( 94.00%)d11.16( 5.50%) 96. (0.00000) RY*(10) O 4 s( 6.60%)p11.63( 76.77%)d 2.52( 16.63%) 97. (0.00000) RY*(11) O 4 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 98. (0.00000) RY*(12) O 4 s( 0.00%)p 1.00(100.00%) 99. (0.00000) RY*(13) O 4 s( 99.85%)p 0.00( 0.04%)d 0.00( 0.11%) 100. (0.00000) RY*(14) O 4 s( 0.30%)p11.97( 3.58%)d99.99( 96.12%) 101. (0.00000) RY*(15) O 4 s( 0.00%)p 1.00( 10.88%)d 8.19( 89.12%) 102. (0.00000) RY*(16) O 4 s( 0.00%)p 1.00( 2.18%)d44.87( 97.82%) 103. (0.00000) RY*(17) O 4 s( 0.00%)p 1.00( 2.10%)d46.62( 97.90%) 104. (0.00000) RY*(18) O 4 s( 0.00%)p 1.00( 3.00%)d32.36( 97.00%) 105. (0.00001) RY*(19) O 4 s( 14.30%)p 3.03( 43.30%)d 2.96( 42.39%) 106. (0.00000) RY*(20) O 4 s( 1.51%)p 2.27( 3.43%)d62.95( 95.06%) 107. (0.00000) RY*(21) O 4 s( 31.94%)p 1.98( 63.21%)d 0.15( 4.84%) 108. (0.00000) RY*(22) O 4 s( 0.22%)p 2.01( 0.45%)d99.99( 99.33%) 109. (0.00191) RY*( 1) H 5 s( 93.68%)p 0.07( 6.32%) -0.0050 0.9678 -0.0062 -0.1396 -0.2091 0.0000 110. (0.00010) RY*( 2) H 5 s( 64.41%)p 0.55( 35.59%) -0.0146 0.1377 0.7905 0.5400 0.2536 0.0000 111. (0.00009) RY*( 3) H 5 s( 0.00%)p 1.00(100.00%) 112. (0.00006) RY*( 4) H 5 s( 2.61%)p37.28( 97.39%) 113. (0.00002) RY*( 5) H 5 s( 39.37%)p 1.54( 60.63%) 114. (0.00247) RY*( 1) C 6 s( 0.41%)p99.99( 94.10%)d13.54( 5.49%) -0.0000 0.0026 0.0630 -0.0078 -0.0047 0.0212 -0.8359 0.1138 0.0596 0.0114 -0.4696 0.0674 0.0124 0.0000 0.0000 0.0000 0.0000 -0.0055 -0.0976 0.0000 0.0000 0.0000 0.0000 0.1053 0.1781 -0.0503 0.0055 115. (0.00080) RY*( 2) C 6 s( 0.00%)p 1.00( 17.67%)d 4.66( 82.33%) 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 -0.0258 0.3331 -0.2400 0.0862 -0.0000 -0.0000 -0.2713 0.0095 0.8545 0.1393 0.0000 0.0000 -0.0000 -0.0000 116. (0.00069) RY*( 3) C 6 s( 5.10%)p16.09( 82.05%)d 2.52( 12.85%) -0.0000 0.0081 -0.1580 0.1611 -0.0035 0.0225 0.3956 -0.1843 0.0335 -0.0487 -0.7474 -0.2542 0.0520 -0.0000 -0.0000 -0.0000 -0.0000 0.2713 -0.0509 -0.0000 -0.0000 -0.0000 -0.0000 -0.0787 0.1933 0.0702 0.0621 117. (0.00035) RY*( 4) C 6 s( 29.26%)p 0.98( 28.68%)d 1.44( 42.06%) 0.0000 0.0030 0.3346 0.4243 -0.0244 0.0028 0.0889 0.3240 -0.1687 0.0004 -0.1905 -0.2272 0.2399 0.0000 0.0000 0.0000 0.0000 -0.3420 0.3041 0.0000 0.0000 0.0000 0.0000 0.3320 -0.3014 0.0102 -0.0998 118. (0.00024) RY*( 5) C 6 s( 33.53%)p 0.73( 24.38%)d 1.26( 42.09%) 0.0000 -0.0019 0.4513 0.3625 0.0150 -0.0018 -0.0243 0.2805 0.1305 0.0098 0.2299 -0.2593 -0.1651 0.0000 0.0000 0.0000 0.0000 0.4893 -0.2179 0.0000 0.0000 0.0000 0.0000 -0.1265 0.1463 -0.1824 0.2516 119. (0.00018) RY*( 6) C 6 s( 0.00%)p 1.00( 18.91%)d 4.29( 81.09%) 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 -0.0147 0.3633 -0.2372 0.0255 -0.0000 -0.0000 0.6848 -0.5844 0.0099 0.0168 0.0000 0.0000 -0.0000 -0.0000 120. (0.00011) RY*( 7) C 6 s( 4.17%)p17.33( 72.25%)d 5.66( 23.58%) 0.0000 -0.0015 0.1957 0.0364 -0.0455 -0.0107 -0.1728 -0.6564 -0.0306 0.0285 0.1329 -0.4908 -0.0372 0.0000 0.0000 0.0000 0.0000 -0.2821 0.2338 0.0000 0.0000 0.0000 0.0000 -0.0872 0.1999 -0.1936 0.1284 121. (0.00009) RY*( 8) C 6 s( 0.00%)p 1.00( 63.85%)d 0.57( 36.15%) 122. (0.00006) RY*( 9) C 6 s( 6.44%)p 8.48( 54.63%)d 6.04( 38.93%) 123. (0.00006) RY*(10) C 6 s( 3.47%)p 7.04( 24.39%)d20.82( 72.15%) 124. (0.00000) RY*(11) C 6 s( 0.00%)p 1.00( 99.80%)d 0.00( 0.20%) 125. (0.00000) RY*(12) C 6 s( 0.00%)p 1.00( 99.80%)d 0.00( 0.20%) 126. (0.00000) RY*(13) C 6 s( 96.85%)p 0.01( 1.16%)d 0.02( 1.99%) 127. (0.00000) RY*(14) C 6 s( 1.60%)p 6.18( 9.86%)d55.49( 88.55%) 128. (0.00000) RY*(15) C 6 s( 36.01%)p 0.94( 33.89%)d 0.84( 30.09%) 129. (0.00000) RY*(16) C 6 s( 0.00%)p 1.00( 0.04%)d99.99( 99.96%) 130. (0.00001) RY*(17) C 6 s( 71.57%)p 0.35( 24.87%)d 0.05( 3.56%) 131. (0.00000) RY*(18) C 6 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%) 132. (0.00000) RY*(19) C 6 s( 7.85%)p 7.03( 55.20%)d 4.71( 36.95%) 133. (0.00000) RY*(20) C 6 s( 1.71%)p 5.95( 10.17%)d51.55( 88.12%) 134. (0.00000) RY*(21) C 6 s( 1.67%)p49.47( 82.49%)d 9.50( 15.85%) 135. (0.00000) RY*(22) C 6 s( 0.30%)p 7.68( 2.33%)d99.99( 97.37%) 136. (0.00106) RY*( 1) H 7 s( 98.36%)p 0.02( 1.64%) -0.0017 0.9917 -0.0033 -0.0495 0.1171 0.0163 137. (0.00011) RY*( 2) H 7 s( 57.48%)p 0.74( 42.52%) 0.0002 0.0536 0.7562 -0.0124 -0.4963 0.4228 138. (0.00011) RY*( 3) H 7 s( 3.45%)p27.99( 96.55%) 0.0020 0.0319 0.1830 0.9627 0.1581 -0.1175 139. (0.00007) RY*( 4) H 7 s( 8.59%)p10.65( 91.41%) 140. (0.00004) RY*( 5) H 7 s( 32.16%)p 2.11( 67.84%) 141. (0.00106) RY*( 1) H 8 s( 98.36%)p 0.02( 1.64%) -0.0017 0.9917 -0.0033 -0.0495 0.1171 -0.0163 142. (0.00011) RY*( 2) H 8 s( 57.48%)p 0.74( 42.52%) 0.0002 0.0536 0.7562 -0.0124 -0.4963 -0.4228 143. (0.00011) RY*( 3) H 8 s( 3.45%)p27.99( 96.55%) 0.0020 0.0319 0.1830 0.9627 0.1581 0.1175 144. (0.00007) RY*( 4) H 8 s( 8.59%)p10.65( 91.41%) 145. (0.00004) RY*( 5) H 8 s( 32.16%)p 2.11( 67.84%) 146. (0.00126) RY*( 1) H 9 s( 95.89%)p 0.04( 4.11%) -0.0010 0.9792 -0.0049 -0.0295 0.2007 0.0000 147. (0.00012) RY*( 2) H 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 148. (0.00010) RY*( 3) H 9 s( 63.70%)p 0.57( 36.30%) 149. (0.00003) RY*( 4) H 9 s( 40.22%)p 1.49( 59.78%) 150. (0.00004) RY*( 5) H 9 s( 0.23%)p99.99( 99.77%) 151. (0.00084) RY*( 1) H 10 s( 97.70%)p 0.02( 2.30%) -0.0013 0.9884 -0.0047 0.1390 -0.0599 0.0063 152. (0.00011) RY*( 2) H 10 s( 67.06%)p 0.49( 32.94%) -0.0023 0.0730 0.8156 -0.5310 -0.0693 0.2065 153. (0.00010) RY*( 3) H 10 s( 0.84%)p99.99( 99.16%) -0.0038 0.0907 0.0130 -0.2706 0.8137 -0.5061 154. (0.00007) RY*( 4) H 10 s( 5.61%)p16.83( 94.39%) 155. (0.00003) RY*( 5) H 10 s( 28.82%)p 2.47( 71.18%) 156. (0.00142) RY*( 1) H 11 s( 94.73%)p 0.06( 5.27%) -0.0017 0.9732 -0.0096 0.2198 0.0663 0.0000 157. (0.00013) RY*( 2) H 11 s( 59.85%)p 0.67( 40.15%) 0.0014 0.1513 0.7587 -0.5337 -0.3416 0.0000 158. (0.00011) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 159. (0.00004) RY*( 4) H 11 s( 0.57%)p99.99( 99.43%) 160. (0.00002) RY*( 5) H 11 s( 44.88%)p 1.23( 55.12%) 161. (0.00084) RY*( 1) H 12 s( 97.70%)p 0.02( 2.30%) -0.0013 0.9884 -0.0047 0.1390 -0.0599 -0.0063 162. (0.00011) RY*( 2) H 12 s( 67.06%)p 0.49( 32.94%) -0.0023 0.0730 0.8156 -0.5310 -0.0693 -0.2065 163. (0.00010) RY*( 3) H 12 s( 0.84%)p99.99( 99.16%) -0.0038 0.0907 0.0130 -0.2706 0.8137 0.5061 164. (0.00007) RY*( 4) H 12 s( 5.61%)p16.83( 94.39%) 165. (0.00003) RY*( 5) H 12 s( 28.82%)p 2.47( 71.18%) 166. (0.02220) BD*( 1) C 1 - N 2 ( 63.38%) 0.7961* C 1 s( 23.90%)p 3.18( 75.90%)d 0.01( 0.20%) 0.0001 0.4882 0.0267 -0.0007 0.0003 -0.8699 0.0440 -0.0112 0.0013 0.0114 0.0016 0.0019 -0.0010 -0.0000 -0.0000 0.0000 -0.0000 -0.0019 0.0007 -0.0000 -0.0000 -0.0000 0.0000 0.0368 0.0010 -0.0247 0.0009 ( 36.62%) -0.6052* N 2 s( 31.81%)p 2.14( 68.12%)d 0.00( 0.07%) -0.0001 0.5640 0.0016 -0.0014 -0.0001 0.8252 -0.0110 -0.0122 0.0014 0.0007 -0.0028 -0.0012 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0006 0.0000 0.0000 0.0000 0.0000 0.0150 0.0047 -0.0212 0.0032 167. (0.01330) BD*( 1) C 1 - H 10 ( 40.40%) 0.6356* C 1 s( 25.12%)p 2.98( 74.78%)d 0.00( 0.10%) 0.0001 -0.5011 0.0060 -0.0013 -0.0000 -0.2851 0.0117 0.0018 0.0006 -0.4086 -0.0103 0.0002 0.0006 -0.7066 -0.0082 0.0027 -0.0018 -0.0063 -0.0007 -0.0122 -0.0018 -0.0225 0.0005 0.0062 -0.0005 -0.0162 -0.0013 ( 59.60%) -0.7720* H 10 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0021 -0.0000 0.0084 0.0067 0.0135 168. (0.00817) BD*( 1) C 1 - H 11 ( 38.19%) 0.6180* C 1 s( 25.92%)p 2.85( 73.98%)d 0.00( 0.10%) -0.0001 0.5091 -0.0030 -0.0022 -0.0002 0.2741 -0.0042 -0.0044 0.0007 -0.8151 -0.0155 -0.0007 0.0005 0.0000 0.0000 -0.0000 0.0000 -0.0130 0.0010 0.0000 0.0000 0.0000 -0.0000 -0.0256 0.0006 -0.0135 -0.0014 ( 61.81%) -0.7862* H 11 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0022 -0.0000 -0.0071 0.0160 -0.0000 169. (0.01330) BD*( 1) C 1 - H 12 ( 40.40%) 0.6356* C 1 s( 25.12%)p 2.98( 74.78%)d 0.00( 0.10%) 0.0001 -0.5011 0.0060 -0.0013 -0.0000 -0.2851 0.0117 0.0018 0.0006 -0.4086 -0.0103 0.0002 0.0006 0.7066 0.0082 -0.0027 0.0018 -0.0063 -0.0007 0.0122 0.0018 0.0225 -0.0005 0.0062 -0.0005 -0.0162 -0.0013 ( 59.60%) -0.7720* H 12 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0021 -0.0000 0.0084 0.0067 -0.0135 170. (0.07822) BD*( 1) N 2 - C 3 ( 36.01%) 0.6001* N 2 s( 35.74%)p 1.79( 64.14%)d 0.00( 0.12%) 0.0000 -0.5978 0.0017 -0.0045 -0.0002 0.4080 -0.0099 -0.0027 -0.0010 0.6890 -0.0093 -0.0066 -0.0019 -0.0000 -0.0000 -0.0000 -0.0000 -0.0244 -0.0022 -0.0000 -0.0000 -0.0000 -0.0000 0.0152 0.0003 0.0188 -0.0006 ( 63.99%) -0.7999* C 3 s( 33.22%)p 2.01( 66.67%)d 0.00( 0.11%) -0.0001 -0.5762 0.0119 -0.0107 0.0003 -0.4626 0.0156 0.0034 -0.0023 -0.6715 0.0368 0.0092 -0.0029 -0.0000 -0.0000 -0.0000 -0.0000 -0.0276 0.0032 -0.0000 -0.0000 -0.0000 -0.0000 0.0105 -0.0037 0.0116 -0.0098 171. (0.01715) BD*( 1) N 2 - C 6 ( 37.08%) 0.6089* N 2 s( 32.32%)p 2.09( 67.60%)d 0.00( 0.08%) 0.0001 -0.5684 -0.0062 0.0033 0.0001 0.3896 -0.0021 -0.0048 -0.0005 -0.7239 0.0081 0.0106 -0.0009 -0.0000 -0.0000 -0.0000 -0.0000 0.0160 0.0028 -0.0000 -0.0000 -0.0000 -0.0000 0.0068 0.0036 0.0216 -0.0038 ( 62.92%) -0.7932* C 6 s( 24.66%)p 3.05( 75.14%)d 0.01( 0.20%) -0.0001 -0.4959 -0.0266 0.0030 -0.0001 -0.4050 0.0189 0.0054 0.0028 0.7651 -0.0384 -0.0102 -0.0023 -0.0000 -0.0000 -0.0000 -0.0000 0.0294 0.0019 -0.0000 -0.0000 -0.0000 -0.0000 0.0209 0.0003 0.0259 -0.0022 172. (0.29262) BD*( 1) C 3 - O 4 ( 70.94%) 0.8423* C 3 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.16%) 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 0.9985 0.0342 0.0158 -0.0056 0.0000 0.0000 0.0152 -0.0034 -0.0366 -0.0046 0.0000 0.0000 0.0000 0.0000 ( 29.06%) -0.5390* O 4 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) 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 0.9982 -0.0068 -0.0029 0.0019 0.0000 0.0000 -0.0230 -0.0001 0.0543 0.0009 0.0000 0.0000 0.0000 0.0000 173. (0.00590) BD*( 2) C 3 - O 4 ( 64.45%) 0.8028* C 3 s( 34.68%)p 1.88( 65.21%)d 0.00( 0.11%) -0.0001 0.5849 -0.0688 -0.0067 -0.0020 0.3364 -0.0093 -0.0078 -0.0002 -0.7306 0.0699 0.0080 0.0011 0.0000 0.0000 0.0000 0.0000 -0.0223 0.0055 0.0000 0.0000 0.0000 0.0000 -0.0158 0.0059 -0.0161 0.0023 ( 35.55%) -0.5962* O 4 s( 40.15%)p 1.48( 59.32%)d 0.01( 0.53%) 0.0000 0.6325 -0.0373 0.0003 -0.0002 -0.3076 0.0096 0.0004 -0.0002 0.7059 -0.0144 -0.0012 -0.0018 0.0000 0.0000 0.0000 0.0000 -0.0444 -0.0032 0.0000 0.0000 0.0000 0.0000 -0.0449 -0.0025 -0.0362 -0.0020 174. (0.06762) BD*( 1) C 3 - H 5 ( 42.95%) 0.6554* C 3 s( 32.55%)p 2.07( 67.40%)d 0.00( 0.06%) -0.0004 0.5685 0.0474 -0.0031 0.0012 -0.8166 -0.0244 0.0063 -0.0017 0.0769 0.0232 -0.0052 -0.0038 -0.0000 -0.0000 -0.0000 -0.0000 -0.0083 0.0006 -0.0000 -0.0000 -0.0000 -0.0000 0.0207 -0.0054 -0.0034 0.0031 ( 57.05%) -0.7553* H 5 s( 99.93%)p 0.00( 0.07%) 0.9996 0.0086 -0.0004 0.0260 -0.0013 -0.0000 175. (0.01737) BD*( 1) C 6 - H 7 ( 40.22%) 0.6342* C 6 s( 25.19%)p 2.97( 74.71%)d 0.00( 0.10%) 0.0001 -0.5018 0.0065 -0.0020 -0.0002 -0.2260 -0.0132 0.0007 -0.0001 -0.4433 0.0037 -0.0007 0.0007 -0.7066 -0.0082 -0.0030 -0.0020 -0.0081 -0.0006 -0.0118 -0.0004 -0.0223 -0.0010 0.0010 0.0017 -0.0171 -0.0004 ( 59.78%) -0.7732* H 7 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0030 -0.0001 0.0021 0.0106 0.0135 176. (0.01737) BD*( 1) C 6 - H 8 ( 40.22%) 0.6342* C 6 s( 25.19%)p 2.97( 74.71%)d 0.00( 0.10%) 0.0001 -0.5018 0.0065 -0.0020 -0.0002 -0.2260 -0.0132 0.0007 -0.0001 -0.4433 0.0037 -0.0007 0.0007 0.7066 0.0082 0.0030 0.0020 -0.0081 -0.0006 0.0118 0.0004 0.0223 0.0010 0.0010 0.0017 -0.0171 -0.0004 ( 59.78%) -0.7732* H 8 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0030 -0.0001 0.0021 0.0106 -0.0135 177. (0.00707) BD*( 1) C 6 - H 9 ( 39.88%) 0.6315* C 6 s( 25.03%)p 2.99( 74.87%)d 0.00( 0.10%) -0.0001 0.5003 -0.0027 -0.0022 -0.0005 -0.8553 -0.0090 -0.0015 0.0003 -0.1298 -0.0154 0.0033 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0141 -0.0013 0.0000 0.0000 0.0000 0.0000 0.0237 0.0019 -0.0153 0.0001 ( 60.12%) -0.7753* H 9 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0019 0.0002 0.0182 -0.0016 -0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 2. BD ( 1) C 1 - H 10 35.7 53.0 34.9 57.1 2.5 -- -- -- 4. BD ( 1) C 1 - H 12 144.3 53.0 145.1 57.1 2.5 -- -- -- 5. BD ( 1) N 2 - C 3 90.0 239.4 -- -- -- 90.0 54.6 4.7 7. BD ( 1) C 3 - O 4 90.0 293.6 0.0 0.0 90.0 0.0 0.0 90.0 8. BD ( 2) C 3 - O 4 90.0 293.6 90.0 296.1 2.5 -- -- -- 9. BD ( 1) C 3 - H 5 90.0 171.5 90.0 173.8 2.3 -- -- -- 10. BD ( 1) C 6 - H 7 35.8 65.4 34.8 61.5 2.5 -- -- -- 11. BD ( 1) C 6 - H 8 144.2 65.4 145.2 61.5 2.5 -- -- -- 12. BD ( 1) C 6 - H 9 90.0 188.0 90.0 189.3 1.3 -- -- -- 18. LP ( 1) N 2 -- -- 0.0 0.0 -- -- -- -- 19. LP ( 1) O 4 -- -- 90.0 292.2 -- -- -- -- 20. LP ( 2) O 4 -- -- 90.0 23.0 -- -- -- -- 172. BD*( 1) C 3 - O 4 90.0 293.6 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - N 2 / 65. RY*( 1) C 3 1.59 1.96 0.050 1. BD ( 1) C 1 - N 2 / 68. RY*( 4) C 3 0.56 1.84 0.029 1. BD ( 1) C 1 - N 2 /114. RY*( 1) C 6 0.96 1.68 0.036 1. BD ( 1) C 1 - N 2 /170. BD*( 1) N 2 - C 3 1.10 1.22 0.033 1. BD ( 1) C 1 - N 2 /171. BD*( 1) N 2 - C 6 0.61 1.08 0.023 1. BD ( 1) C 1 - N 2 /174. BD*( 1) C 3 - H 5 1.39 1.10 0.035 1. BD ( 1) C 1 - N 2 /177. BD*( 1) C 6 - H 9 0.89 1.12 0.028 2. BD ( 1) C 1 - H 10 / 43. RY*( 1) N 2 0.62 1.19 0.024 2. BD ( 1) C 1 - H 10 /170. BD*( 1) N 2 - C 3 1.78 0.99 0.038 3. BD ( 1) C 1 - H 11 /171. BD*( 1) N 2 - C 6 4.48 0.85 0.055 4. BD ( 1) C 1 - H 12 / 43. RY*( 1) N 2 0.62 1.19 0.024 4. BD ( 1) C 1 - H 12 /170. BD*( 1) N 2 - C 3 1.78 0.99 0.038 5. BD ( 1) N 2 - C 3 / 21. RY*( 1) C 1 0.71 1.75 0.031 5. BD ( 1) N 2 - C 3 / 87. RY*( 1) O 4 0.51 2.05 0.029 5. BD ( 1) N 2 - C 3 / 88. RY*( 2) O 4 0.79 1.61 0.032 5. BD ( 1) N 2 - C 3 /114. RY*( 1) C 6 0.92 1.76 0.036 5. BD ( 1) N 2 - C 3 /166. BD*( 1) C 1 - N 2 1.08 1.16 0.032 5. BD ( 1) N 2 - C 3 /171. BD*( 1) N 2 - C 6 1.16 1.16 0.033 5. BD ( 1) N 2 - C 3 /173. BD*( 2) C 3 - O 4 1.02 1.44 0.034 6. BD ( 1) N 2 - C 6 / 21. RY*( 1) C 1 1.03 1.68 0.037 6. BD ( 1) N 2 - C 6 / 68. RY*( 4) C 3 1.73 1.85 0.051 6. BD ( 1) N 2 - C 6 /166. BD*( 1) C 1 - N 2 0.70 1.09 0.025 6. BD ( 1) N 2 - C 6 /168. BD*( 1) C 1 - H 11 0.70 1.16 0.026 6. BD ( 1) N 2 - C 6 /170. BD*( 1) N 2 - C 3 0.84 1.23 0.029 6. BD ( 1) N 2 - C 6 /173. BD*( 2) C 3 - O 4 2.32 1.37 0.050 7. BD ( 1) C 3 - O 4 /172. BD*( 1) C 3 - O 4 1.23 0.37 0.021 8. BD ( 2) C 3 - O 4 / 44. RY*( 2) N 2 0.68 2.67 0.038 8. BD ( 2) C 3 - O 4 / 65. RY*( 1) C 3 1.05 2.27 0.044 8. BD ( 2) C 3 - O 4 /170. BD*( 1) N 2 - C 3 1.14 1.52 0.038 8. BD ( 2) C 3 - O 4 /171. BD*( 1) N 2 - C 6 2.10 1.38 0.048 9. BD ( 1) C 3 - H 5 / 44. RY*( 2) N 2 1.45 2.16 0.050 9. BD ( 1) C 3 - H 5 / 87. RY*( 1) O 4 1.77 1.76 0.050 9. BD ( 1) C 3 - H 5 /166. BD*( 1) C 1 - N 2 6.21 0.87 0.066 10. BD ( 1) C 6 - H 7 / 43. RY*( 1) N 2 0.74 1.20 0.027 10. BD ( 1) C 6 - H 7 /170. BD*( 1) N 2 - C 3 1.87 1.00 0.039 11. BD ( 1) C 6 - H 8 / 43. RY*( 1) N 2 0.74 1.20 0.027 11. BD ( 1) C 6 - H 8 /170. BD*( 1) N 2 - C 3 1.87 1.00 0.039 12. BD ( 1) C 6 - H 9 /166. BD*( 1) C 1 - N 2 4.29 0.87 0.055 13. CR ( 1) C 1 / 46. RY*( 4) N 2 0.50 11.91 0.069 13. CR ( 1) C 1 /156. RY*( 1) H 11 0.61 11.10 0.074 13. CR ( 1) C 1 /170. BD*( 1) N 2 - C 3 0.76 10.54 0.082 13. CR ( 1) C 1 /171. BD*( 1) N 2 - C 6 0.87 10.40 0.085 14. CR ( 1) N 2 / 23. RY*( 3) C 1 1.27 15.07 0.123 14. CR ( 1) N 2 / 65. RY*( 1) C 3 0.59 15.41 0.085 14. CR ( 1) N 2 / 66. RY*( 2) C 3 1.07 16.07 0.117 14. CR ( 1) N 2 / 70. RY*( 6) C 3 0.77 16.37 0.100 14. CR ( 1) N 2 /116. RY*( 3) C 6 1.05 14.98 0.112 15. CR ( 1) C 3 /166. BD*( 1) C 1 - N 2 1.32 10.48 0.106 15. CR ( 1) C 3 /171. BD*( 1) N 2 - C 6 1.28 10.47 0.104 16. CR ( 1) O 4 / 65. RY*( 1) C 3 5.69 20.05 0.303 17. CR ( 1) C 6 / 44. RY*( 2) N 2 0.69 11.70 0.080 17. CR ( 1) C 6 /166. BD*( 1) C 1 - N 2 0.84 10.42 0.084 17. CR ( 1) C 6 /170. BD*( 1) N 2 - C 3 0.82 10.55 0.085 18. LP ( 1) N 2 / 22. RY*( 2) C 1 1.30 1.41 0.042 18. LP ( 1) N 2 / 67. RY*( 3) C 3 0.75 2.35 0.041 18. LP ( 1) N 2 / 69. RY*( 5) C 3 2.46 0.90 0.046 18. LP ( 1) N 2 /115. RY*( 2) C 6 0.93 2.08 0.043 18. LP ( 1) N 2 /167. BD*( 1) C 1 - H 10 5.25 0.64 0.056 18. LP ( 1) N 2 /169. BD*( 1) C 1 - H 12 5.25 0.64 0.056 18. LP ( 1) N 2 /172. BD*( 1) C 3 - O 4 68.42 0.26 0.121 18. LP ( 1) N 2 /175. BD*( 1) C 6 - H 7 5.63 0.63 0.058 18. LP ( 1) N 2 /176. BD*( 1) C 6 - H 8 5.63 0.63 0.058 19. LP ( 1) O 4 / 65. RY*( 1) C 3 14.44 1.90 0.148 19. LP ( 1) O 4 / 74. RY*( 10) C 3 0.61 4.78 0.048 19. LP ( 1) O 4 / 81. RY*( 17) C 3 0.64 2.81 0.038 19. LP ( 1) O 4 / 83. RY*( 19) C 3 0.69 2.72 0.039 19. LP ( 1) O 4 / 88. RY*( 2) O 4 0.61 1.46 0.027 19. LP ( 1) O 4 /170. BD*( 1) N 2 - C 3 0.89 1.15 0.029 19. LP ( 1) O 4 /174. BD*( 1) C 3 - H 5 0.87 1.04 0.027 20. LP ( 2) O 4 / 66. RY*( 2) C 3 1.73 2.13 0.056 20. LP ( 2) O 4 / 72. RY*( 8) C 3 0.51 2.10 0.030 20. LP ( 2) O 4 /170. BD*( 1) N 2 - C 3 25.02 0.72 0.122 20. LP ( 2) O 4 /174. BD*( 1) C 3 - H 5 22.15 0.61 0.105 172. BD*( 1) C 3 - O 4 / 67. RY*( 3) C 3 1.43 2.08 0.127 172. BD*( 1) C 3 - O 4 / 69. RY*( 5) C 3 0.99 0.63 0.058 172. BD*( 1) C 3 - O 4 / 89. RY*( 3) O 4 0.54 1.20 0.059 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C3H7NO) 1. BD ( 1) C 1 - N 2 1.98845 -0.74730 65(v),174(v),170(g),114(v) 177(v),171(g),68(v) 2. BD ( 1) C 1 - H 10 1.98900 -0.52568 170(v),43(v) 3. BD ( 1) C 1 - H 11 1.98933 -0.52169 171(v) 4. BD ( 1) C 1 - H 12 1.98900 -0.52568 170(v),43(v) 5. BD ( 1) N 2 - C 3 1.98973 -0.83223 171(g),166(g),173(g),114(v) 88(v),21(v),87(v) 6. BD ( 1) N 2 - C 6 1.99004 -0.75929 173(v),68(v),21(v),170(g) 166(g),168(v) 7. BD ( 1) C 3 - O 4 1.99773 -0.36687 172(g) 8. BD ( 2) C 3 - O 4 1.99520 -1.05388 171(v),170(g),65(g),44(v) 9. BD ( 1) C 3 - H 5 1.98043 -0.54320 166(v),87(v),44(v) 10. BD ( 1) C 6 - H 7 1.99022 -0.53487 170(v),43(v) 11. BD ( 1) C 6 - H 8 1.99022 -0.53487 170(v),43(v) 12. BD ( 1) C 6 - H 9 1.98908 -0.54047 166(v) 13. CR ( 1) C 1 1.99934 -10.07005 171(v),170(v),156(v),46(v) 14. CR ( 1) N 2 1.99935 -14.19391 23(v),66(v),116(v),70(v) 65(v) 15. CR ( 1) C 3 1.99941 -10.14375 166(v),171(v) 16. CR ( 1) O 4 1.99976 -18.83675 65(v) 17. CR ( 1) C 6 1.99935 -10.08355 170(v),166(v),44(v) 18. LP ( 1) N 2 1.66412 -0.25887 172(v),175(v),176(v),167(v) 169(v),69(v),22(v),115(v) 67(v) 19. LP ( 1) O 4 1.98481 -0.68439 65(v),170(v),174(v),83(v) 81(v),74(v),88(g) 20. LP ( 2) O 4 1.85205 -0.24924 170(v),174(v),66(v),72(v) 21. RY*( 1) C 1 0.00255 0.91977 22. RY*( 2) C 1 0.00149 1.15271 23. RY*( 3) C 1 0.00121 0.87819 24. RY*( 4) C 1 0.00035 1.01154 25. RY*( 5) C 1 0.00025 0.73108 26. RY*( 6) C 1 0.00025 0.87954 27. RY*( 7) C 1 0.00009 0.66486 28. RY*( 8) C 1 0.00008 2.90294 29. RY*( 9) C 1 0.00005 0.93066 30. RY*( 10) C 1 0.00001 1.16104 31. RY*( 11) C 1 0.00000 3.05558 32. RY*( 12) C 1 0.00000 3.03957 33. RY*( 13) C 1 0.00001 3.37277 34. RY*( 14) C 1 0.00000 0.52121 35. RY*( 15) C 1 0.00000 1.57460 36. RY*( 16) C 1 0.00000 2.16016 37. RY*( 17) C 1 0.00000 22.18133 38. RY*( 18) C 1 0.00000 3.44366 39. RY*( 19) C 1 0.00001 1.52823 40. RY*( 20) C 1 0.00000 3.19498 41. RY*( 21) C 1 0.00000 1.88317 42. RY*( 22) C 1 0.00000 2.98886 43. RY*( 1) N 2 0.00456 0.66789 44. RY*( 2) N 2 0.00229 1.62069 45. RY*( 3) N 2 0.00128 1.58386 46. RY*( 4) N 2 0.00099 1.84363 47. RY*( 5) N 2 0.00032 1.65701 48. RY*( 6) N 2 0.00022 2.03862 49. RY*( 7) N 2 0.00019 3.95302 50. RY*( 8) N 2 0.00014 4.53701 51. RY*( 9) N 2 0.00015 2.23018 52. RY*( 10) N 2 0.00015 2.35919 53. RY*( 11) N 2 0.00005 3.01570 54. RY*( 12) N 2 0.00001 3.94684 55. RY*( 13) N 2 0.00000 3.04722 56. RY*( 14) N 2 0.00001 1.06629 57. RY*( 15) N 2 0.00001 3.53072 58. RY*( 16) N 2 0.00000 0.56246 59. RY*( 17) N 2 0.00000 2.50017 60. RY*( 18) N 2 0.00000 3.13386 61. RY*( 19) N 2 0.00000 3.80746 62. RY*( 20) N 2 0.00000 34.42578 63. RY*( 21) N 2 0.00000 1.35023 64. RY*( 22) N 2 0.00000 4.92607 65. RY*( 1) C 3 0.01222 1.21458 66. RY*( 2) C 3 0.00505 1.87696 67. RY*( 3) C 3 0.00323 2.08801 68. RY*( 4) C 3 0.00303 1.09230 69. RY*( 5) C 3 0.00038 0.63969 70. RY*( 6) C 3 0.00036 2.17588 71. RY*( 7) C 3 0.00017 2.28331 72. RY*( 8) C 3 0.00010 1.85564 73. RY*( 9) C 3 0.00008 4.19846 74. RY*( 10) C 3 0.00003 4.09825 75. RY*( 11) C 3 0.00000 0.69132 76. RY*( 12) C 3 0.00000 2.44234 77. RY*( 13) C 3 0.00000 15.82561 78. RY*( 14) C 3 0.00000 3.00346 79. RY*( 15) C 3 0.00000 2.60961 80. RY*( 16) C 3 0.00001 2.12379 81. RY*( 17) C 3 0.00000 2.12096 82. RY*( 18) C 3 0.00000 2.63576 83. RY*( 19) C 3 0.00001 2.03175 84. RY*( 20) C 3 0.00000 3.05196 85. RY*( 21) C 3 0.00000 2.76981 86. RY*( 22) C 3 0.00000 2.86805 87. RY*( 1) O 4 0.00268 1.22163 88. RY*( 2) O 4 0.00168 0.77945 89. RY*( 3) O 4 0.00128 1.20527 90. RY*( 4) O 4 0.00017 1.83583 91. RY*( 5) O 4 0.00011 2.25309 92. RY*( 6) O 4 0.00004 1.68589 93. RY*( 7) O 4 0.00004 1.34493 94. RY*( 8) O 4 0.00002 1.87876 95. RY*( 9) O 4 0.00000 4.88757 96. RY*( 10) O 4 0.00000 2.26025 97. RY*( 11) O 4 0.00000 4.99793 98. RY*( 12) O 4 0.00000 0.67655 99. RY*( 13) O 4 0.00000 49.65130 100. RY*( 14) O 4 0.00000 6.60750 101. RY*( 15) O 4 0.00000 1.42174 102. RY*( 16) O 4 0.00000 6.65852 103. RY*( 17) O 4 0.00000 1.53236 104. RY*( 18) O 4 0.00000 6.66197 105. RY*( 19) O 4 0.00001 1.49776 106. RY*( 20) O 4 0.00000 6.46522 107. RY*( 21) O 4 0.00000 3.44425 108. RY*( 22) O 4 0.00000 6.76541 109. RY*( 1) H 5 0.00191 0.88146 110. RY*( 2) H 5 0.00010 2.15476 111. RY*( 3) H 5 0.00009 1.69874 112. RY*( 4) H 5 0.00006 2.22738 113. RY*( 5) H 5 0.00002 2.52577 114. RY*( 1) C 6 0.00247 0.93111 115. RY*( 2) C 6 0.00080 1.81979 116. RY*( 3) C 6 0.00069 0.78487 117. RY*( 4) C 6 0.00035 1.23007 118. RY*( 5) C 6 0.00024 0.91852 119. RY*( 6) C 6 0.00018 0.86702 120. RY*( 7) C 6 0.00011 0.61930 121. RY*( 8) C 6 0.00009 0.97286 122. RY*( 9) C 6 0.00006 2.99879 123. RY*( 10) C 6 0.00006 1.40128 124. RY*( 11) C 6 0.00000 0.33875 125. RY*( 12) C 6 0.00000 2.96056 126. RY*( 13) C 6 0.00000 22.07505 127. RY*( 14) C 6 0.00000 3.41717 128. RY*( 15) C 6 0.00000 0.95997 129. RY*( 16) C 6 0.00000 3.29683 130. RY*( 17) C 6 0.00001 0.77481 131. RY*( 18) C 6 0.00000 2.42779 132. RY*( 19) C 6 0.00000 2.31281 133. RY*( 20) C 6 0.00000 2.73455 134. RY*( 21) C 6 0.00000 2.48811 135. RY*( 22) C 6 0.00000 3.46997 136. RY*( 1) H 7 0.00106 0.55572 137. RY*( 2) H 7 0.00011 2.15104 138. RY*( 3) H 7 0.00011 2.00369 139. RY*( 4) H 7 0.00007 2.60407 140. RY*( 5) H 7 0.00004 2.25473 141. RY*( 1) H 8 0.00106 0.55572 142. RY*( 2) H 8 0.00011 2.15104 143. RY*( 3) H 8 0.00011 2.00369 144. RY*( 4) H 8 0.00007 2.60407 145. RY*( 5) H 8 0.00004 2.25473 146. RY*( 1) H 9 0.00126 0.73255 147. RY*( 2) H 9 0.00012 1.88450 148. RY*( 3) H 9 0.00010 2.17630 149. RY*( 4) H 9 0.00003 1.90376 150. RY*( 5) H 9 0.00004 2.86553 151. RY*( 1) H 10 0.00084 0.57516 152. RY*( 2) H 10 0.00011 2.16679 153. RY*( 3) H 10 0.00010 1.95546 154. RY*( 4) H 10 0.00007 2.49759 155. RY*( 5) H 10 0.00003 2.41163 156. RY*( 1) H 11 0.00142 1.03048 157. RY*( 2) H 11 0.00013 2.11469 158. RY*( 3) H 11 0.00011 1.91114 159. RY*( 4) H 11 0.00004 2.85739 160. RY*( 5) H 11 0.00002 1.74385 161. RY*( 1) H 12 0.00084 0.57516 162. RY*( 2) H 12 0.00011 2.16679 163. RY*( 3) H 12 0.00010 1.95546 164. RY*( 4) H 12 0.00007 2.49759 165. RY*( 5) H 12 0.00003 2.41163 166. BD*( 1) C 1 - N 2 0.02220 0.33175 167. BD*( 1) C 1 - H 10 0.01330 0.37630 168. BD*( 1) C 1 - H 11 0.00817 0.40533 169. BD*( 1) C 1 - H 12 0.01330 0.37630 170. BD*( 1) N 2 - C 3 0.07822 0.46812 171. BD*( 1) N 2 - C 6 0.01715 0.33069 172. BD*( 1) C 3 - O 4 0.29262 0.00528 67(g),69(g),89(g) 173. BD*( 2) C 3 - O 4 0.00590 0.61215 174. BD*( 1) C 3 - H 5 0.06762 0.35599 175. BD*( 1) C 6 - H 7 0.01737 0.36855 176. BD*( 1) C 6 - H 8 0.01737 0.36855 177. BD*( 1) C 6 - H 9 0.00707 0.37478 ------------------------------- Total Lewis 39.37664 ( 98.4416%) Valence non-Lewis 0.56030 ( 1.4007%) Rydberg non-Lewis 0.06306 ( 0.1576%) ------------------------------- Total unit 1 40.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\C3H7N1O1\ESSELMAN\16-Feb- 2025\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\C3H7ON d imethyl formamide Cs\\0,1\C\N,1,1.452160443\C,2,1.359114591,1,120.4890 729\O,3,1.21615197,2,125.7521428,1,0.,0\H,3,1.104840836,4,122.1589398, 2,180.,0\C,2,1.448634462,3,121.6838103,4,180.,0\H,6,1.09470181,2,110.9 569545,3,119.7623133,0\H,6,1.09470181,2,110.9569545,3,-119.7623133,0\H ,6,1.090139207,2,109.674443,3,0.,0\H,1,1.094332218,2,110.5157961,3,-11 9.8888989,0\H,1,1.087429301,2,108.4188984,3,0.,0\H,1,1.094332218,2,110 .5157961,3,119.8888989,0\\Version=ES64L-G16RevC.01\State=1-A'\HF=-248. 5952778\RMSD=3.687e-09\Dipole=-1.6450609,0.,0.0647145\Quadrupole=-4.02 33213,0.7342596,3.2890617,0.,-0.4413196,0.\PG=CS [SG(C3H3N1O1),X(H4)]\ \@ The archive entry for this job was punched. When I told the people of Northern Ireland that I was an atheist, a woman in the audience stood up and said, "Yes, but is it the God of the Catholics or the God of the Protestants in whom you don't believe?" -- Quentin Crisp Job cpu time: 0 days 0 hours 0 minutes 37.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 37.7 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Sun Feb 16 09:26:51 2025.