Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/199167/Gau-1606493.inp" -scrdir="/scratch/webmo-1704971/199167/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1606494. 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 3-Jan-2025 ****************************************** ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ---------------------------------------------------------------------- 1/38=1,57=2,172=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; ------------------- C2H5ON acetamide Cs ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 N 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 O 2 B5 1 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 H 1 B8 2 A7 3 D6 0 Variables: B1 1.51715 B2 1.36528 B3 1.00783 B4 1.00478 B5 1.21698 B6 1.09069 B7 1.09069 B8 1.09091 A1 115.95631 A2 118.28163 A3 122.55784 A4 122.08908 A5 108.52913 A6 108.52913 A7 113.75941 D1 180. D2 0. D3 180. D4 121.70278 D5 -121.70278 D6 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.517148 3 7 0 1.227559 0.000000 2.114710 4 1 0 1.268450 0.000000 3.121708 5 1 0 2.084404 0.000000 1.589926 6 8 0 -1.031055 0.000000 2.163654 7 1 0 -0.543460 -0.879841 -0.346607 8 1 0 -0.543460 0.879841 -0.346607 9 1 0 0.998451 0.000000 -0.439525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517148 0.000000 3 N 2.445179 1.365278 0.000000 4 H 3.369574 2.045380 1.007828 0.000000 5 H 2.621565 2.085674 1.004779 1.735550 0.000000 6 O 2.396763 1.216982 2.259145 2.491103 3.167846 7 H 1.090690 2.131443 3.157327 4.010779 3.380821 8 H 1.090690 2.131443 3.157327 4.010779 3.380821 9 H 1.090911 2.196695 2.564490 3.571453 2.301731 6 7 8 9 6 O 0.000000 7 H 2.704307 0.000000 8 H 2.704307 1.759682 0.000000 9 H 3.300823 1.777707 1.777707 0.000000 Stoichiometry C2H5NO Framework group CS[SG(C2H3NO),X(H2)] Deg. of freedom 14 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 -1.051325 -0.931079 -0.000000 2 6 0 -0.000000 0.162746 0.000000 3 7 0 1.299127 -0.257078 0.000000 4 1 0 2.026419 0.440605 0.000000 5 1 0 1.553234 -1.229195 0.000000 6 8 0 -0.295361 1.343342 0.000000 7 1 0 -1.683331 -0.804376 0.879841 8 1 0 -1.683331 -0.804376 -0.879841 9 1 0 -0.636042 -1.939853 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 10.8894385 9.2388351 5.1574076 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 0.4563240000D+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 **** 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 **** 6 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 **** 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 **** There are 105 symmetry adapted cartesian basis functions of A' symmetry. There are 41 symmetry adapted cartesian basis functions of A" symmetry. There are 97 symmetry adapted basis functions of A' symmetry. There are 41 symmetry adapted basis functions of A" symmetry. 138 basis functions, 208 primitive gaussians, 146 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.6555416146 Hartrees. NAtoms= 9 NActive= 9 NUniq= 8 SFac= 1.27D+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= 138 RedAO= T EigKep= 1.14D-04 NBF= 97 41 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 97 41 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") 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=69692413. 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) = -209.292734545 A.U. after 11 cycles NFock= 11 Conv=0.84D-08 -V/T= 2.0039 ********************************************************************** 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') 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.08966 -14.34336 -10.28065 -10.18080 -1.04323 Alpha occ. eigenvalues -- -0.91514 -0.74725 -0.60139 -0.55148 -0.48040 Alpha occ. eigenvalues -- -0.45492 -0.41377 -0.40925 -0.37636 -0.28233 Alpha occ. eigenvalues -- -0.26270 Alpha virt. eigenvalues -- -0.01008 0.01152 0.02421 0.04464 0.05272 Alpha virt. eigenvalues -- 0.06193 0.07283 0.08839 0.09161 0.11111 Alpha virt. eigenvalues -- 0.12203 0.13139 0.16400 0.17226 0.18655 Alpha virt. eigenvalues -- 0.21717 0.22308 0.24110 0.24905 0.28566 Alpha virt. eigenvalues -- 0.29381 0.30082 0.31470 0.37696 0.40614 Alpha virt. eigenvalues -- 0.42504 0.44383 0.48445 0.51617 0.54088 Alpha virt. eigenvalues -- 0.55791 0.57792 0.61615 0.63958 0.64036 Alpha virt. eigenvalues -- 0.66604 0.69330 0.71665 0.76643 0.77681 Alpha virt. eigenvalues -- 0.77874 0.81843 0.84155 0.91224 0.99948 Alpha virt. eigenvalues -- 1.02831 1.09477 1.10862 1.12058 1.12079 Alpha virt. eigenvalues -- 1.14882 1.15058 1.18946 1.27140 1.31081 Alpha virt. eigenvalues -- 1.36599 1.37951 1.45083 1.46435 1.55659 Alpha virt. eigenvalues -- 1.69643 1.72314 1.72578 1.75809 1.77861 Alpha virt. eigenvalues -- 1.80508 1.82830 1.86361 1.89110 1.99402 Alpha virt. eigenvalues -- 2.11642 2.14441 2.23790 2.26543 2.32626 Alpha virt. eigenvalues -- 2.34657 2.35732 2.44190 2.53607 2.61573 Alpha virt. eigenvalues -- 2.64241 2.65139 2.68383 2.76499 2.82126 Alpha virt. eigenvalues -- 2.86049 2.99529 3.17598 3.18085 3.27650 Alpha virt. eigenvalues -- 3.32124 3.35628 3.38717 3.44029 3.47760 Alpha virt. eigenvalues -- 3.52843 3.55452 3.58724 3.85205 3.90157 Alpha virt. eigenvalues -- 4.20302 4.25566 4.33688 4.82617 4.89047 Alpha virt. eigenvalues -- 4.91779 4.95778 5.05679 5.07189 5.19955 Alpha virt. eigenvalues -- 5.32792 5.53113 6.07559 6.84090 6.86890 Alpha virt. eigenvalues -- 7.07088 7.23057 7.28485 23.96417 24.05629 Alpha virt. eigenvalues -- 35.61350 50.04221 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.08966 -14.34336 -10.28065 -10.18080 -1.04323 1 1 C 1S -0.00000 -0.00001 0.00068 0.56293 -0.01167 2 2S 0.00003 0.00008 0.00051 0.46307 -0.01795 3 2PX -0.00004 0.00005 0.00035 0.00021 0.00705 4 2PY 0.00017 0.00007 0.00026 0.00004 0.00966 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00036 -0.00067 0.00054 0.02067 0.04710 7 3PX -0.00012 -0.00043 -0.00082 -0.00061 0.01134 8 3PY -0.00096 -0.00072 -0.00031 0.00016 0.01913 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00314 -0.00006 0.00508 -0.00764 0.00642 11 4PX 0.00249 -0.00029 0.00086 -0.00127 -0.00854 12 4PY -0.00147 0.00096 -0.00003 -0.00159 0.01059 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5S 0.00626 0.00078 0.01429 -0.00885 -0.01292 15 5PX 0.00062 0.00008 0.00260 -0.00098 0.00088 16 5PY 0.00155 0.00012 0.00164 -0.00081 -0.00635 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6D 0 0.00010 0.00012 -0.00001 -0.00002 -0.00158 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 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0.37093 37 4S 0.23853 38 4PX 0.04383 39 4PY -0.01310 40 4PZ 0.19970 41 5S -0.03845 42 5PX 0.03624 43 5PY 0.00302 44 5PZ 0.01845 45 6D 0 0.00307 46 6D+1 0.00426 47 6D-1 0.00679 48 6D+2 0.01358 49 6D-2 0.01538 50 7D 0 0.00356 51 7D+1 0.03912 52 7D-1 0.04223 53 7D+2 0.06024 54 7D-2 0.11111 55 3 N 1S 1.09440 56 2S 0.89652 57 2PX 0.25191 58 2PY 0.25341 59 2PZ 0.31936 60 3S 0.84847 61 3PX 0.56948 62 3PY 0.55819 63 3PZ 0.68676 64 4S 0.58752 65 4PX 0.29847 66 4PY 0.28121 67 4PZ 0.62586 68 5S -0.02758 69 5PX 0.01075 70 5PY 0.04294 71 5PZ 0.07574 72 6D 0 0.00073 73 6D+1 0.00028 74 6D-1 0.00005 75 6D+2 0.00191 76 6D-2 0.00208 77 7D 0 0.00209 78 7D+1 0.00619 79 7D-1 0.00092 80 7D+2 0.00538 81 7D-2 0.00543 82 4 H 1S 0.27351 83 2S 0.42601 84 3S 0.01897 85 4PX 0.01640 86 4PY 0.01541 87 4PZ 0.01503 88 5 H 1S 0.27598 89 2S 0.43762 90 3S 0.02114 91 4PX 0.00792 92 4PY 0.02383 93 4PZ 0.01614 94 6 O 1S 1.08393 95 2S 0.90901 96 2PX 0.37425 97 2PY 0.30686 98 2PZ 0.29103 99 3S 1.00893 100 3PX 0.75618 101 3PY 0.64488 102 3PZ 0.61410 103 4S 0.90003 104 4PX 0.58323 105 4PY 0.34464 106 4PZ 0.50521 107 5S 0.06409 108 5PX 0.06772 109 5PY -0.00325 110 5PZ 0.02261 111 6D 0 0.00050 112 6D+1 0.00005 113 6D-1 0.00066 114 6D+2 0.00133 115 6D-2 0.00079 116 7D 0 0.00174 117 7D+1 0.00077 118 7D-1 0.01166 119 7D+2 0.00615 120 7D-2 0.00691 121 7 H 1S 0.27615 122 2S 0.48914 123 3S 0.06193 124 4PX 0.00883 125 4PY 0.00474 126 4PZ 0.01163 127 8 H 1S 0.27615 128 2S 0.48914 129 3S 0.06193 130 4PX 0.00883 131 4PY 0.00474 132 4PZ 0.01163 133 9 H 1S 0.27991 134 2S 0.50143 135 3S 0.09125 136 4PX 0.00566 137 4PY 0.01450 138 4PZ 0.00510 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.030545 0.228095 -0.072626 0.013546 0.014226 -0.039192 2 C 0.228095 4.751860 0.344431 -0.027021 -0.017974 0.389388 3 N -0.072626 0.344431 6.530658 0.362562 0.341344 -0.118158 4 H 0.013546 -0.027021 0.362562 0.421109 -0.017466 0.013301 5 H 0.014226 -0.017974 0.341344 -0.017466 0.455018 0.008152 6 O -0.039192 0.389388 -0.118158 0.013301 0.008152 8.248672 7 H 0.411236 -0.037878 0.002270 -0.000391 0.000097 -0.001544 8 H 0.411236 -0.037878 0.002270 -0.000391 0.000097 -0.001544 9 H 0.408666 -0.051939 0.005713 0.000090 -0.000845 0.004948 7 8 9 1 C 0.411236 0.411236 0.408666 2 C -0.037878 -0.037878 -0.051939 3 N 0.002270 0.002270 0.005713 4 H -0.000391 -0.000391 0.000090 5 H 0.000097 0.000097 -0.000845 6 O -0.001544 -0.001544 0.004948 7 H 0.530282 -0.022065 -0.029577 8 H -0.022065 0.530282 -0.029577 9 H -0.029577 -0.029577 0.590367 Mulliken charges: 1 1 C -0.405733 2 C 0.458915 3 N -0.398464 4 H 0.234661 5 H 0.217352 6 O -0.504025 7 H 0.147570 8 H 0.147570 9 H 0.102154 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008439 2 C 0.458915 3 N 0.053549 6 O -0.504025 Electronic spatial extent (au): = 269.4533 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6693 Y= -3.5857 Z= -0.0000 Tot= 3.9552 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.0315 YY= -27.3346 ZZ= -25.4039 XY= 1.0866 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.2252 YY= -3.0779 ZZ= -1.1472 XY= 1.0866 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 11.5916 YYY= -7.6610 ZZZ= -0.0000 XYY= 6.1739 XXY= -0.1799 XXZ= -0.0000 XZZ= -2.0356 YZZ= 1.2006 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -144.2305 YYYY= -152.4504 ZZZZ= -32.8066 XXXY= -7.1601 XXXZ= 0.0000 YYYX= -13.9978 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -48.6391 XXZZ= -33.8001 YYZZ= -31.2956 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -2.1197 N-N= 1.216555416146D+02 E-N=-7.330797010141D+02 KE= 2.084792281655D+02 Symmetry A' KE= 1.993880396749D+02 Symmetry A" KE= 9.091188490566D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.089656 29.127395 2 O -14.343355 22.048409 3 O -10.280648 15.958381 4 O -10.180799 15.953731 5 O -1.043231 2.537365 6 O -0.915143 2.135515 7 O -0.747248 1.447812 8 O -0.601391 1.728597 9 O -0.551477 1.382431 10 O -0.480404 1.674338 11 O -0.454919 1.122392 12 O -0.413772 1.970076 13 O -0.409246 1.390100 14 O -0.376361 1.444879 15 O -0.282329 1.978323 16 O -0.262704 2.339870 17 V -0.010075 0.433527 18 V 0.011517 1.718987 19 V 0.024212 0.357846 20 V 0.044643 0.366114 21 V 0.052724 0.360119 22 V 0.061930 0.350659 23 V 0.072825 0.321810 24 V 0.088394 0.251043 25 V 0.091607 0.378140 26 V 0.111109 0.437802 27 V 0.122035 0.532191 28 V 0.131391 0.392718 29 V 0.163999 0.629260 30 V 0.172258 0.874892 31 V 0.186551 0.787897 32 V 0.217167 0.862492 33 V 0.223080 0.772164 34 V 0.241098 1.339853 35 V 0.249053 0.718684 36 V 0.285660 0.683904 37 V 0.293806 0.678313 38 V 0.300823 0.872289 39 V 0.314696 0.867475 40 V 0.376957 2.085896 41 V 0.406141 0.870490 42 V 0.425036 1.482405 43 V 0.443834 1.056429 44 V 0.484451 1.686961 45 V 0.516174 1.366376 46 V 0.540883 1.556291 47 V 0.557912 1.426036 48 V 0.577922 1.688548 49 V 0.616151 1.849038 50 V 0.639575 1.586422 51 V 0.640359 1.382524 52 V 0.666043 1.930664 53 V 0.693296 1.978737 54 V 0.716653 2.151846 55 V 0.766427 1.425434 56 V 0.776815 2.037874 57 V 0.778738 2.437295 58 V 0.818430 1.976503 59 V 0.841554 1.585392 60 V 0.912237 1.667654 61 V 0.999479 1.928259 62 V 1.028312 2.018877 63 V 1.094772 1.837376 64 V 1.108624 1.999769 65 V 1.120580 2.037101 66 V 1.120790 1.790030 67 V 1.148822 2.067308 68 V 1.150581 2.631175 69 V 1.189461 2.437659 70 V 1.271403 2.449878 71 V 1.310815 2.472255 72 V 1.365989 2.126921 73 V 1.379510 2.437357 74 V 1.450833 2.121011 75 V 1.464349 2.811511 76 V 1.556591 2.970929 77 V 1.696434 2.538643 78 V 1.723135 3.739497 79 V 1.725781 2.494225 80 V 1.758092 2.994416 81 V 1.778605 2.797481 82 V 1.805085 2.555564 83 V 1.828302 2.821107 84 V 1.863609 2.659110 85 V 1.891098 2.909257 86 V 1.994024 3.573994 87 V 2.116418 3.321882 88 V 2.144412 3.799254 89 V 2.237899 3.891086 90 V 2.265434 3.440014 91 V 2.326259 4.168540 92 V 2.346571 3.121269 93 V 2.357319 3.645816 94 V 2.441896 3.518247 95 V 2.536072 3.922668 96 V 2.615735 3.976332 97 V 2.642405 3.942601 98 V 2.651394 4.374330 99 V 2.683834 4.535151 100 V 2.764993 4.297061 101 V 2.821260 5.971549 102 V 2.860485 4.854395 103 V 2.995292 5.506395 104 V 3.175982 6.017205 105 V 3.180846 6.032265 106 V 3.276495 4.987854 107 V 3.321240 5.739376 108 V 3.356280 5.347357 109 V 3.387171 5.234411 110 V 3.440286 5.715326 111 V 3.477604 5.226895 112 V 3.528432 5.477829 113 V 3.554521 6.823346 114 V 3.587238 6.225301 115 V 3.852053 8.882479 116 V 3.901565 6.151901 117 V 4.203023 6.233983 118 V 4.255657 6.628828 119 V 4.336875 7.315412 120 V 4.826170 7.299366 121 V 4.890466 9.558002 122 V 4.917794 7.390501 123 V 4.957777 8.122825 124 V 5.056788 9.332913 125 V 5.071893 11.771246 126 V 5.199548 8.810669 127 V 5.327922 8.947945 128 V 5.531134 9.711494 129 V 6.075590 12.192274 130 V 6.840898 10.210518 131 V 6.868905 10.254531 132 V 7.070880 10.452256 133 V 7.230569 10.652543 134 V 7.284853 10.646006 135 V 23.964171 60.359475 136 V 24.056291 60.457044 137 V 35.613505 89.021995 138 V 50.042211 123.685525 Total kinetic energy from orbitals= 2.084792281655D+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: C2H5ON acetamide Cs Storage needed: 57804 in NPA, 76698 in NBO ( 104857105 available) GSVD: LWork= 6570 too small for GESVD, short by 17685 words or 17685 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99928 -10.04191 2 C 1 S Val( 2S) 1.11659 -0.27556 3 C 1 S Ryd( 4S) 0.00049 1.06224 4 C 1 S Ryd( 3S) 0.00012 0.71836 5 C 1 S Ryd( 5S) 0.00000 23.26465 6 C 1 px Val( 2p) 1.16912 -0.11767 7 C 1 px Ryd( 4p) 0.00210 0.54552 8 C 1 px Ryd( 3p) 0.00021 0.27936 9 C 1 px Ryd( 5p) 0.00005 2.99505 10 C 1 py Val( 2p) 1.13700 -0.10860 11 C 1 py Ryd( 4p) 0.00162 0.59184 12 C 1 py Ryd( 3p) 0.00010 0.32137 13 C 1 py Ryd( 5p) 0.00005 3.06860 14 C 1 pz Val( 2p) 1.22770 -0.11829 15 C 1 pz Ryd( 4p) 0.00087 0.50389 16 C 1 pz Ryd( 3p) 0.00003 0.23281 17 C 1 pz Ryd( 5p) 0.00004 3.05394 18 C 1 dxy Ryd( 3d) 0.00203 1.83289 19 C 1 dxy Ryd( 4d) 0.00007 3.13490 20 C 1 dxz Ryd( 3d) 0.00133 1.63548 21 C 1 dxz Ryd( 4d) 0.00010 3.07087 22 C 1 dyz Ryd( 3d) 0.00049 1.32416 23 C 1 dyz Ryd( 4d) 0.00007 2.78053 24 C 1 dx2y2 Ryd( 3d) 0.00053 1.57323 25 C 1 dx2y2 Ryd( 4d) 0.00011 3.00938 26 C 1 dz2 Ryd( 3d) 0.00136 1.64566 27 C 1 dz2 Ryd( 4d) 0.00004 3.09164 28 C 2 S Cor( 1S) 1.99949 -10.15896 29 C 2 S Val( 2S) 0.78766 -0.13000 30 C 2 S Ryd( 3S) 0.00415 0.77339 31 C 2 S Ryd( 4S) 0.00012 2.05685 32 C 2 S Ryd( 5S) 0.00004 21.13260 33 C 2 px Val( 2p) 0.88604 -0.04112 34 C 2 px Ryd( 4p) 0.00675 1.16985 35 C 2 px Ryd( 3p) 0.00087 0.44200 36 C 2 px Ryd( 5p) 0.00010 2.25102 37 C 2 py Val( 2p) 0.84585 -0.02017 38 C 2 py Ryd( 4p) 0.01587 1.14604 39 C 2 py Ryd( 3p) 0.00075 0.50061 40 C 2 py Ryd( 5p) 0.00013 2.36221 41 C 2 pz Val( 2p) 0.77071 -0.11542 42 C 2 pz Ryd( 4p) 0.00177 0.71603 43 C 2 pz Ryd( 3p) 0.00026 0.38865 44 C 2 pz Ryd( 5p) 0.00032 2.36593 45 C 2 dxy Ryd( 4d) 0.00191 3.43769 46 C 2 dxy Ryd( 3d) 0.00004 3.25426 47 C 2 dxz Ryd( 4d) 0.00104 2.71610 48 C 2 dxz Ryd( 3d) 0.00005 2.35918 49 C 2 dyz Ryd( 4d) 0.00131 2.87418 50 C 2 dyz Ryd( 3d) 0.00003 2.34618 51 C 2 dx2y2 Ryd( 4d) 0.00143 3.40421 52 C 2 dx2y2 Ryd( 3d) 0.00004 2.89722 53 C 2 dz2 Ryd( 4d) 0.00027 2.90548 54 C 2 dz2 Ryd( 3d) 0.00008 2.49538 55 N 3 S Cor( 1S) 1.99940 -14.17544 56 N 3 S Val( 2S) 1.32605 -0.57913 57 N 3 S Ryd( 4S) 0.00059 1.36434 58 N 3 S Ryd( 3S) 0.00008 0.78338 59 N 3 S Ryd( 5S) 0.00000 35.16399 60 N 3 px Val( 2p) 1.33461 -0.25371 61 N 3 px Ryd( 3p) 0.00264 0.50209 62 N 3 px Ryd( 4p) 0.00030 0.62886 63 N 3 px Ryd( 5p) 0.00005 4.50505 64 N 3 py Val( 2p) 1.38259 -0.23345 65 N 3 py Ryd( 4p) 0.00223 0.81448 66 N 3 py Ryd( 3p) 0.00006 0.61743 67 N 3 py Ryd( 5p) 0.00001 4.47547 68 N 3 pz Val( 2p) 1.75236 -0.27377 69 N 3 pz Ryd( 3p) 0.00446 0.36730 70 N 3 pz Ryd( 4p) 0.00004 0.60851 71 N 3 pz Ryd( 5p) 0.00000 3.79072 72 N 3 dxy Ryd( 3d) 0.00191 1.66100 73 N 3 dxy Ryd( 4d) 0.00012 4.98387 74 N 3 dxz Ryd( 3d) 0.00057 1.23406 75 N 3 dxz Ryd( 4d) 0.00005 4.67052 76 N 3 dyz Ryd( 3d) 0.00020 1.10817 77 N 3 dyz Ryd( 4d) 0.00002 4.55523 78 N 3 dx2y2 Ryd( 3d) 0.00268 1.67523 79 N 3 dx2y2 Ryd( 4d) 0.00006 4.97336 80 N 3 dz2 Ryd( 3d) 0.00230 1.46954 81 N 3 dz2 Ryd( 4d) 0.00002 4.79263 82 H 4 S Val( 1S) 0.59904 0.07843 83 H 4 S Ryd( 2S) 0.00164 0.96184 84 H 4 S Ryd( 3S) 0.00019 1.95631 85 H 4 px Ryd( 2p) 0.00019 2.50173 86 H 4 py Ryd( 2p) 0.00026 2.46784 87 H 4 pz Ryd( 2p) 0.00065 1.83881 88 H 5 S Val( 1S) 0.61113 0.06681 89 H 5 S Ryd( 2S) 0.00072 0.82830 90 H 5 S Ryd( 3S) 0.00023 2.08534 91 H 5 px Ryd( 2p) 0.00016 2.27433 92 H 5 py Ryd( 2p) 0.00030 2.75420 93 H 5 pz Ryd( 2p) 0.00064 1.84074 94 O 6 S Cor( 1S) 1.99975 -18.82346 95 O 6 S Val( 2S) 1.69754 -0.86947 96 O 6 S Ryd( 3S) 0.00106 1.31002 97 O 6 S Ryd( 4S) 0.00009 1.35453 98 O 6 S Ryd( 5S) 0.00000 49.54204 99 O 6 px Val( 2p) 1.84079 -0.24683 100 O 6 px Ryd( 3p) 0.00446 0.62921 101 O 6 px Ryd( 4p) 0.00002 1.10036 102 O 6 px Ryd( 5p) 0.00001 5.11586 103 O 6 py Val( 2p) 1.58303 -0.28202 104 O 6 py Ryd( 3p) 0.00101 0.63800 105 O 6 py Ryd( 4p) 0.00008 1.08585 106 O 6 py Ryd( 5p) 0.00008 5.59074 107 O 6 pz Val( 2p) 1.48756 -0.23507 108 O 6 pz Ryd( 3p) 0.00079 0.56083 109 O 6 pz Ryd( 4p) 0.00003 0.95087 110 O 6 pz Ryd( 5p) 0.00000 4.95887 111 O 6 dxy Ryd( 3d) 0.00621 1.88072 112 O 6 dxy Ryd( 4d) 0.00008 7.00602 113 O 6 dxz Ryd( 3d) 0.00041 1.52508 114 O 6 dxz Ryd( 4d) 0.00001 6.77285 115 O 6 dyz Ryd( 3d) 0.00528 1.62248 116 O 6 dyz Ryd( 4d) 0.00003 6.89265 117 O 6 dx2y2 Ryd( 3d) 0.00618 1.97758 118 O 6 dx2y2 Ryd( 4d) 0.00003 7.00492 119 O 6 dz2 Ryd( 3d) 0.00213 1.74010 120 O 6 dz2 Ryd( 4d) 0.00001 6.88337 121 H 7 S Val( 1S) 0.76880 0.02618 122 H 7 S Ryd( 2S) 0.00061 0.67049 123 H 7 S Ryd( 3S) 0.00008 2.06694 124 H 7 px Ryd( 2p) 0.00016 2.24606 125 H 7 py Ryd( 2p) 0.00012 1.95851 126 H 7 pz Ryd( 2p) 0.00019 2.47815 127 H 8 S Val( 1S) 0.76880 0.02618 128 H 8 S Ryd( 2S) 0.00061 0.67049 129 H 8 S Ryd( 3S) 0.00008 2.06694 130 H 8 px Ryd( 2p) 0.00016 2.24606 131 H 8 py Ryd( 2p) 0.00012 1.95851 132 H 8 pz Ryd( 2p) 0.00019 2.47815 133 H 9 S Val( 1S) 0.80494 0.00734 134 H 9 S Ryd( 2S) 0.00077 0.54293 135 H 9 S Ryd( 3S) 0.00007 2.18112 136 H 9 px Ryd( 2p) 0.00010 2.09811 137 H 9 py Ryd( 2p) 0.00027 2.72783 138 H 9 pz Ryd( 2p) 0.00011 1.88451 WARNING: Population inversion found on atom C 1 Population inversion found on atom C 2 Population inversion found on atom N 3 Population inversion found on atom O 6 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.66151 1.99928 4.65041 0.01181 6.66151 C 2 0.67293 1.99949 3.29026 0.03731 5.32707 N 3 -0.81341 1.99940 5.79560 0.01840 7.81341 H 4 0.39802 0.00000 0.59904 0.00294 0.60198 H 5 0.38683 0.00000 0.61113 0.00204 0.61317 O 6 -0.63667 1.99975 6.60892 0.02800 8.63667 H 7 0.23003 0.00000 0.76880 0.00117 0.76997 H 8 0.23003 0.00000 0.76880 0.00117 0.76997 H 9 0.19374 0.00000 0.80494 0.00132 0.80626 ======================================================================= * Total * 0.00000 7.99793 23.89789 0.10418 32.00000 Natural Population -------------------------------------------------------- Core 7.99793 ( 99.9741% of 8) Valence 23.89789 ( 99.5746% of 24) Natural Minimal Basis 31.89582 ( 99.6744% of 32) Natural Rydberg Basis 0.10418 ( 0.3256% of 32) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.12)2p( 3.53)3d( 0.01) C 2 [core]2S( 0.79)2p( 2.50)4p( 0.02)4d( 0.01) N 3 [core]2S( 1.33)2p( 4.47)3p( 0.01)3d( 0.01) H 4 1S( 0.60) H 5 1S( 0.61) O 6 [core]2S( 1.70)2p( 4.91)3p( 0.01)3d( 0.02) H 7 1S( 0.77) H 8 1S( 0.77) H 9 1S( 0.80) 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 31.17235 0.82765 4 10 0 2 3 2 0.19 2(2) 1.90 30.90701 1.09299 4 10 0 2 3 2 0.18 3(3) 1.90 30.23412 1.76588 4 11 0 1 2 2 1.19 4(4) 1.90 30.90701 1.09299 4 10 0 2 3 2 0.18 5(5) 1.90 30.23412 1.76588 4 11 0 1 2 2 1.19 6(6) 1.90 30.90701 1.09299 4 10 0 2 3 2 0.18 7(7) 1.90 30.23412 1.76588 4 11 0 1 2 2 1.19 8(8) 1.90 30.90701 1.09299 4 10 0 2 3 2 0.18 9(9) 1.90 30.23412 1.76588 4 11 0 1 2 2 1.19 10(1) 1.80 31.49390 0.50610 4 9 0 3 1 1 0.19 11(2) 1.80 31.22856 0.77144 4 9 0 3 1 1 0.68 12(3) 1.80 31.49390 0.50610 4 9 0 3 1 1 0.19 13(1) 1.70 31.49390 0.50610 4 9 0 3 0 1 0.19 14(2) 1.70 31.49390 0.50610 4 9 0 3 0 1 0.19 15(1) 1.60 31.49390 0.50610 4 9 0 3 0 1 0.19 16(2) 1.60 31.49390 0.50610 4 9 0 3 0 1 0.19 17(1) 1.50 31.49390 0.50610 4 9 0 3 0 1 0.19 18(2) 1.50 31.49390 0.50610 4 9 0 3 0 1 0.19 19(1) 1.80 31.49390 0.50610 4 9 0 3 1 1 0.19 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 7.99792 ( 99.974% of 8) Valence Lewis 23.49598 ( 97.900% of 24) ================== ============================ Total Lewis 31.49390 ( 98.418% of 32) ----------------------------------------------------- Valence non-Lewis 0.45020 ( 1.407% of 32) Rydberg non-Lewis 0.05590 ( 0.175% of 32) ================== ============================ Total non-Lewis 0.50610 ( 1.582% of 32) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98631) BD ( 1) C 1 - C 2 ( 50.95%) 0.7138* C 1 s( 27.59%)p 2.62( 72.25%)d 0.01( 0.16%) 0.0003 0.5252 -0.0075 -0.0063 0.0004 0.6131 -0.0049 -0.0067 -0.0026 0.5885 -0.0105 -0.0058 -0.0029 0.0000 0.0000 0.0000 0.0000 0.0359 -0.0034 -0.0000 -0.0000 0.0000 -0.0000 0.0009 -0.0003 -0.0173 -0.0002 ( 49.05%) 0.7003* C 2 s( 35.78%)p 1.79( 64.18%)d 0.00( 0.04%) 0.0000 0.5973 0.0322 -0.0011 0.0024 -0.5678 0.0004 0.0112 0.0031 -0.5647 0.0152 0.0144 0.0048 0.0000 0.0000 0.0000 0.0000 0.0179 -0.0033 0.0000 0.0000 0.0000 0.0000 -0.0034 -0.0003 -0.0029 0.0047 2. (1.97639) BD ( 1) C 1 - H 7 ( 61.25%) 0.7826* C 1 s( 23.85%)p 3.19( 76.06%)d 0.00( 0.09%) 0.0001 -0.4883 -0.0013 -0.0032 0.0000 0.5032 -0.0050 0.0026 0.0002 -0.0892 -0.0084 0.0031 0.0005 -0.7066 -0.0069 -0.0013 -0.0021 0.0020 0.0025 0.0220 0.0043 -0.0097 0.0013 -0.0052 -0.0023 -0.0162 -0.0018 ( 38.75%) 0.6225* H 7 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0001 -0.0002 -0.0083 0.0028 0.0120 3. (1.97639) BD ( 1) C 1 - H 8 ( 61.25%) 0.7826* C 1 s( 23.85%)p 3.19( 76.06%)d 0.00( 0.09%) 0.0001 -0.4883 -0.0013 -0.0032 0.0000 0.5032 -0.0050 0.0026 0.0002 -0.0892 -0.0084 0.0031 0.0005 0.7066 0.0069 0.0013 0.0021 0.0020 0.0025 -0.0220 -0.0043 0.0097 -0.0013 -0.0052 -0.0023 -0.0162 -0.0018 ( 38.75%) 0.6225* H 8 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0001 -0.0002 -0.0083 0.0028 -0.0120 4. (1.98979) BD ( 1) C 1 - H 9 ( 59.71%) 0.7727* C 1 s( 24.69%)p 3.05( 75.22%)d 0.00( 0.09%) 0.0001 -0.4969 -0.0021 -0.0000 0.0003 -0.3406 -0.0130 0.0058 -0.0004 0.7974 -0.0066 0.0045 0.0001 -0.0000 -0.0000 -0.0000 -0.0000 0.0204 0.0032 0.0000 0.0000 -0.0000 0.0000 0.0116 0.0053 0.0174 0.0011 ( 40.29%) 0.6347* H 9 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0010 -0.0002 0.0035 -0.0156 0.0000 5. (1.99613) BD ( 1) C 2 - N 3 ( 38.09%) 0.6172* C 2 s( 31.01%)p 2.22( 68.90%)d 0.00( 0.09%) 0.0000 0.5567 -0.0126 -0.0008 -0.0016 0.8003 0.0362 -0.0021 -0.0064 -0.2170 0.0027 0.0038 0.0009 0.0000 0.0000 0.0000 0.0000 -0.0156 0.0031 0.0000 0.0000 0.0000 0.0000 0.0219 -0.0036 -0.0112 0.0061 ( 61.91%) 0.7868* N 3 s( 39.44%)p 1.53( 60.34%)d 0.01( 0.22%) 0.0000 0.6280 -0.0053 -0.0031 0.0002 -0.7426 0.0192 0.0105 -0.0001 0.2268 -0.0063 -0.0037 0.0004 0.0000 0.0000 0.0000 0.0000 -0.0215 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0305 0.0010 -0.0289 0.0015 6. (1.99492) BD ( 1) C 2 - O 6 ( 35.42%) 0.5951* C 2 s( 33.18%)p 2.01( 66.72%)d 0.00( 0.10%) -0.0000 0.5752 -0.0308 0.0027 -0.0025 -0.1849 -0.0089 0.0028 -0.0017 0.7937 0.0534 -0.0073 -0.0020 0.0000 0.0000 0.0000 0.0000 -0.0113 0.0020 0.0000 0.0000 0.0000 0.0000 -0.0245 0.0043 -0.0152 0.0017 ( 64.58%) 0.8036* O 6 s( 40.96%)p 1.43( 58.52%)d 0.01( 0.52%) 0.0000 0.6398 -0.0162 -0.0044 -0.0001 0.1897 -0.0076 -0.0011 -0.0006 -0.7408 0.0193 0.0020 0.0021 0.0000 0.0000 0.0000 0.0000 -0.0311 -0.0020 0.0000 0.0000 0.0000 0.0000 -0.0545 -0.0035 -0.0348 -0.0022 7. (1.99450) BD ( 2) C 2 - O 6 ( 29.08%) 0.5393* C 2 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 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 0.9976 -0.0494 0.0117 0.0226 0.0000 0.0000 -0.0085 0.0013 0.0394 0.0048 0.0000 0.0000 0.0000 0.0000 ( 70.92%) 0.8421* O 6 s( 0.00%)p 1.00( 99.63%)d 0.00( 0.37%) 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 0.9981 -0.0125 0.0046 -0.0017 0.0000 0.0000 0.0147 0.0003 -0.0587 -0.0006 0.0000 0.0000 0.0000 0.0000 8. (1.99017) BD ( 1) N 3 - H 4 ( 70.22%) 0.8380* N 3 s( 29.72%)p 2.36( 70.17%)d 0.00( 0.12%) -0.0002 0.5451 0.0026 0.0052 0.0000 0.6291 -0.0234 0.0063 -0.0004 0.5525 -0.0033 -0.0018 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0266 0.0045 0.0000 0.0000 0.0000 0.0000 -0.0028 0.0010 -0.0210 0.0004 ( 29.78%) 0.5457* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0045 0.0002 -0.0125 -0.0178 0.0000 9. (1.99118) BD ( 1) N 3 - H 5 ( 69.60%) 0.8343* N 3 s( 30.65%)p 2.26( 69.22%)d 0.00( 0.12%) 0.0003 -0.5536 -0.0060 0.0019 0.0001 -0.2228 0.0202 -0.0054 0.0003 0.8012 -0.0165 -0.0006 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0077 0.0036 0.0000 0.0000 0.0000 0.0000 0.0272 0.0031 0.0205 -0.0002 ( 30.40%) 0.5514* H 5 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0029 0.0000 0.0041 -0.0208 0.0000 10. (1.99928) 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 -0.0002 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 11. (1.99949) CR ( 1) C 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 12. (1.99940) CR ( 1) N 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 -0.0000 0.0002 -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 13. (1.99975) CR ( 1) O 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 -0.0001 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 14. (1.75562) LP ( 1) N 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 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 0.9991 0.0390 0.0031 0.0013 0.0000 0.0000 -0.0177 0.0033 -0.0014 0.0012 0.0000 0.0000 0.0000 0.0000 15. (1.97883) LP ( 1) O 6 s( 59.01%)p 0.69( 40.89%)d 0.00( 0.09%) -0.0005 0.7681 0.0089 0.0022 0.0001 -0.1584 0.0027 0.0009 -0.0012 0.6195 -0.0055 -0.0030 0.0047 0.0000 0.0000 0.0000 0.0000 0.0130 0.0002 0.0000 0.0000 0.0000 0.0000 0.0222 0.0004 0.0166 0.0005 16. (1.86574) LP ( 2) O 6 s( 0.01%)p99.99( 99.68%)d31.06( 0.31%) 0.0000 -0.0002 0.0096 -0.0028 -0.0001 0.9670 0.0209 -0.0002 -0.0011 0.2474 0.0027 0.0007 0.0013 0.0000 0.0000 0.0000 0.0000 -0.0492 0.0029 0.0000 0.0000 0.0000 0.0000 0.0262 -0.0012 -0.0012 0.0002 17. (0.00251) RY*( 1) C 1 s( 2.46%)p37.55( 92.34%)d 2.12( 5.20%) -0.0000 -0.0043 0.1414 -0.0672 -0.0074 -0.0021 0.8247 0.0870 -0.0652 0.0003 -0.4763 0.0209 0.0641 -0.0000 -0.0000 -0.0000 -0.0000 0.1288 -0.0706 0.0000 0.0000 -0.0000 0.0000 0.1081 -0.1141 0.0692 -0.0314 18. (0.00137) RY*( 2) C 1 s( 25.55%)p 2.35( 60.01%)d 0.57( 14.44%) -0.0000 -0.0055 0.5051 -0.0189 0.0016 0.0150 0.2887 0.0190 0.0256 0.0129 0.7168 -0.0109 0.0364 -0.0000 -0.0000 -0.0000 -0.0000 -0.0602 0.0299 0.0000 0.0000 -0.0000 0.0000 0.3383 -0.0827 -0.0526 0.1259 19. (0.00115) RY*( 3) C 1 s( 0.00%)p 1.00( 67.20%)d 0.49( 32.80%) -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 0.0021 0.8087 0.0169 0.1327 -0.0000 -0.0000 0.1673 -0.2239 -0.4418 0.2340 0.0000 0.0000 0.0000 0.0000 20. (0.00036) RY*( 4) C 1 s( 6.78%)p 5.24( 35.56%)d 8.50( 57.65%) -0.0000 -0.0011 0.2568 0.0365 0.0237 -0.0011 0.2032 -0.5174 0.1625 0.0258 0.0023 0.1301 0.0516 0.0000 0.0000 0.0000 0.0000 -0.3917 0.1717 -0.0000 -0.0000 0.0000 -0.0000 -0.5918 0.1479 -0.1331 -0.0613 21. (0.00020) RY*( 5) C 1 s( 0.00%)p 1.00( 13.59%)d 6.36( 86.41%) -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 0.0213 0.0275 0.3238 -0.1729 -0.0000 -0.0000 0.8497 0.0203 0.3669 0.0839 0.0000 0.0000 0.0000 0.0000 22. (0.00013) RY*( 6) C 1 s( 34.60%)p 1.36( 47.11%)d 0.53( 18.29%) -0.0000 -0.0047 -0.4115 0.4196 -0.0233 0.0161 0.3179 0.0805 -0.3411 0.0119 0.3191 -0.0940 -0.3690 -0.0000 -0.0000 -0.0000 -0.0000 -0.2060 -0.0420 0.0000 0.0000 -0.0000 0.0000 -0.1487 0.1069 0.2645 -0.1876 23. (0.00003) RY*( 7) C 1 s( 0.12%)p99.99( 54.11%)d99.99( 45.78%) 24. (0.00003) RY*( 8) C 1 s( 36.42%)p 1.33( 48.47%)d 0.41( 15.11%) 25. (0.00000) RY*( 9) C 1 s( 13.13%)p 6.00( 78.77%)d 0.62( 8.09%) 26. (0.00000) RY*(10) C 1 s( 26.72%)p 2.42( 64.64%)d 0.32( 8.64%) 27. (0.00000) RY*(11) C 1 s( 0.00%)p 1.00( 86.29%)d 0.16( 13.71%) 28. (0.00000) RY*(12) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 29. (0.00000) RY*(13) C 1 s( 23.01%)p 1.46( 33.59%)d 1.89( 43.40%) 30. (0.00000) RY*(14) C 1 s( 0.53%)p 2.85( 1.52%)d99.99( 97.95%) 31. (0.00000) RY*(15) C 1 s( 99.15%)p 0.01( 0.66%)d 0.00( 0.19%) 32. (0.00000) RY*(16) C 1 s( 0.00%)p 1.00( 6.33%)d14.80( 93.67%) 33. (0.00000) RY*(17) C 1 s( 0.00%)p 1.00( 22.78%)d 3.39( 77.22%) 34. (0.00000) RY*(18) C 1 s( 0.00%)p 1.00( 3.93%)d24.41( 96.07%) 35. (0.00000) RY*(19) C 1 s( 10.23%)p 4.02( 41.15%)d 4.75( 48.62%) 36. (0.00000) RY*(20) C 1 s( 2.49%)p 8.65( 21.54%)d30.51( 75.96%) 37. (0.00000) RY*(21) C 1 s( 18.09%)p 0.72( 13.02%)d 3.81( 68.90%) 38. (0.00000) RY*(22) C 1 s( 0.75%)p10.44( 7.80%)d99.99( 91.45%) 39. (0.01557) RY*( 1) C 2 s( 11.61%)p 7.59( 88.11%)d 0.02( 0.28%) 0.0000 0.0380 0.3360 0.0329 -0.0251 -0.0125 0.1523 -0.0062 0.0051 0.0438 -0.9213 -0.0732 -0.0393 -0.0000 -0.0000 -0.0000 -0.0000 -0.0351 -0.0073 -0.0000 -0.0000 -0.0000 -0.0000 -0.0343 -0.0175 -0.0069 -0.0047 40. (0.00754) RY*( 2) C 2 s( 2.59%)p31.80( 82.35%)d 5.81( 15.06%) -0.0000 0.0177 0.1540 -0.0405 0.0149 0.0422 -0.8721 0.2209 -0.0370 -0.0015 -0.0995 0.0329 0.0002 -0.0000 -0.0000 -0.0000 -0.0000 0.3214 -0.0484 -0.0000 -0.0000 -0.0000 -0.0000 -0.2039 0.0405 0.0376 0.0178 41. (0.00267) RY*( 3) C 2 s( 0.00%)p 1.00( 20.50%)d 3.88( 79.50%) 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 -0.0535 -0.3337 -0.1550 0.2583 0.0000 0.0000 -0.5229 -0.0731 0.7083 0.1205 0.0000 0.0000 0.0000 0.0000 42. (0.00203) RY*( 4) C 2 s( 6.29%)p 7.73( 48.61%)d 7.17( 45.10%) 0.0000 -0.0113 0.2472 -0.0400 0.0080 0.0156 0.4197 0.4131 0.0189 0.0282 0.1091 0.3489 -0.0647 0.0000 0.0000 0.0000 0.0000 0.6625 -0.0292 0.0000 0.0000 0.0000 0.0000 -0.0916 -0.0133 0.0458 0.0234 43. (0.00124) RY*( 5) C 2 s( 33.20%)p 0.72( 23.97%)d 1.29( 42.83%) 0.0000 0.0009 0.5706 -0.0786 0.0133 0.0008 -0.1439 -0.2072 -0.0449 0.0321 0.1461 0.3449 -0.1809 0.0000 0.0000 0.0000 0.0000 -0.1419 -0.0529 0.0000 0.0000 0.0000 0.0000 0.6303 -0.0172 0.0381 0.0795 44. (0.00087) RY*( 6) C 2 s( 0.00%)p 1.00( 40.07%)d 1.50( 59.93%) 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 0.0344 0.6185 0.0694 -0.1102 0.0000 0.0000 -0.7205 -0.1988 -0.1932 -0.0582 0.0000 0.0000 0.0000 0.0000 45. (0.00029) RY*( 7) C 2 s( 29.80%)p 1.17( 34.86%)d 1.19( 35.34%) -0.0000 -0.0155 0.5134 0.1628 -0.0878 0.0135 0.0738 0.4294 -0.2289 -0.0028 0.2353 -0.1402 0.1766 0.0000 0.0000 0.0000 0.0000 -0.4768 -0.0401 0.0000 0.0000 0.0000 0.0000 -0.3284 0.1123 -0.0550 -0.0301 46. (0.00018) RY*( 8) C 2 s( 42.75%)p 1.00( 42.80%)d 0.34( 14.45%) -0.0000 0.0031 -0.2872 0.5268 0.2599 -0.0081 -0.0588 0.2098 -0.2462 -0.0047 -0.1217 0.4818 -0.2699 0.0000 0.0000 0.0000 0.0000 -0.2153 -0.0480 0.0000 0.0000 0.0000 0.0000 0.0111 -0.1206 0.1510 -0.2416 47. (0.00008) RY*( 9) C 2 s( 21.94%)p 2.10( 46.05%)d 1.46( 32.01%) 48. (0.00002) RY*(10) C 2 s( 27.08%)p 1.43( 38.78%)d 1.26( 34.14%) 49. (0.00000) RY*(11) C 2 s( 0.00%)p 1.00( 98.49%)d 0.02( 1.51%) 50. (0.00000) RY*(12) C 2 s( 0.00%)p 1.00( 96.54%)d 0.04( 3.46%) 51. (0.00000) RY*(13) C 2 s( 0.97%)p96.57( 93.59%)d 5.61( 5.44%) 52. (0.00000) RY*(14) C 2 s( 0.40%)p 5.62( 2.27%)d99.99( 97.33%) 53. (0.00000) RY*(15) C 2 s( 0.00%)p 1.00( 43.24%)d 1.31( 56.76%) 54. (0.00000) RY*(16) C 2 s( 0.00%)p 1.00( 0.36%)d99.99( 99.64%) 55. (0.00000) RY*(17) C 2 s( 2.53%)p36.56( 92.41%)d 2.00( 5.06%) 56. (0.00000) RY*(18) C 2 s( 0.00%)p 1.00( 0.98%)d99.99( 99.02%) 57. (0.00000) RY*(19) C 2 s( 92.07%)p 0.01( 0.87%)d 0.08( 7.07%) 58. (0.00000) RY*(20) C 2 s( 1.96%)p 1.73( 3.39%)d48.21( 94.65%) 59. (0.00000) RY*(21) C 2 s( 7.38%)p 0.27( 1.97%)d12.28( 90.65%) 60. (0.00000) RY*(22) C 2 s( 19.46%)p 0.01( 0.16%)d 4.13( 80.37%) 61. (0.00258) RY*( 1) N 3 s( 9.24%)p 8.94( 82.57%)d 0.89( 8.19%) -0.0000 0.0003 0.3023 0.0311 0.0014 0.0092 0.4919 0.1155 -0.0732 0.0151 0.7474 -0.0592 -0.0510 0.0000 0.0000 0.0000 0.0000 -0.1458 0.1382 0.0000 0.0000 0.0000 0.0000 -0.1639 0.1157 -0.0228 -0.0285 62. (0.00199) RY*( 2) N 3 s( 0.00%)p 1.00( 90.58%)d 0.10( 9.42%) 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 -0.0362 0.9471 -0.0827 0.0270 0.0000 0.0000 0.0829 0.1312 -0.2608 0.0450 0.0000 0.0000 0.0000 0.0000 63. (0.00095) RY*( 3) N 3 s( 21.50%)p 2.13( 45.87%)d 1.52( 32.63%) 0.0000 0.0139 0.4411 -0.1421 0.0067 0.0145 0.3715 -0.1428 -0.0872 0.0077 -0.5391 -0.0422 0.0037 0.0000 0.0000 0.0000 0.0000 -0.3974 -0.1037 0.0000 0.0000 0.0000 0.0000 -0.3485 -0.0065 0.1666 -0.0917 64. (0.00033) RY*( 4) N 3 s( 0.90%)p50.09( 45.25%)d59.60( 53.84%) -0.0000 -0.0003 0.0075 0.0916 0.0244 -0.0399 -0.6003 0.0131 -0.2045 0.0291 0.2046 0.0754 -0.0147 -0.0000 -0.0000 -0.0000 -0.0000 -0.1191 -0.1031 -0.0000 -0.0000 -0.0000 -0.0000 -0.6933 0.0770 0.1475 -0.0727 65. (0.00019) RY*( 5) N 3 s( 26.00%)p 0.58( 15.21%)d 2.26( 58.79%) -0.0000 -0.0082 0.5088 0.0269 -0.0174 -0.0264 -0.0143 0.3253 -0.1094 -0.0070 -0.0971 -0.1417 0.0624 0.0000 0.0000 0.0000 0.0000 0.7002 -0.2438 0.0000 0.0000 0.0000 0.0000 -0.1061 -0.0921 -0.1345 -0.0165 66. (0.00010) RY*( 6) N 3 s( 0.00%)p 1.00( 16.20%)d 5.17( 83.80%) 67. (0.00005) RY*( 7) N 3 s( 4.44%)p 6.99( 31.00%)d14.56( 64.56%) 68. (0.00003) RY*( 8) N 3 s( 8.69%)p 7.68( 66.72%)d 2.83( 24.59%) 69. (0.00003) RY*( 9) N 3 s( 14.58%)p 4.03( 58.77%)d 1.83( 26.64%) 70. (0.00002) RY*(10) N 3 s( 12.40%)p 5.81( 72.10%)d 1.25( 15.49%) 71. (0.00000) RY*(11) N 3 s( 0.00%)p 1.00( 87.33%)d 0.15( 12.67%) 72. (0.00000) RY*(12) N 3 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 73. (0.00000) RY*(13) N 3 s( 0.01%)p 1.00( 98.59%)d 0.01( 1.40%) 74. (0.00000) RY*(14) N 3 s( 6.15%)p 2.02( 12.40%)d13.25( 81.45%) 75. (0.00000) RY*(15) N 3 s( 0.00%)p 1.00( 2.78%)d34.96( 97.22%) 76. (0.00000) RY*(16) N 3 s( 0.00%)p 1.00( 1.43%)d68.87( 98.57%) 77. (0.00000) RY*(17) N 3 s( 99.63%)p 0.00( 0.26%)d 0.00( 0.11%) 78. (0.00000) RY*(18) N 3 s( 0.00%)p 1.00( 1.77%)d55.55( 98.23%) 79. (0.00000) RY*(19) N 3 s( 11.49%)p 3.26( 37.47%)d 4.44( 51.04%) 80. (0.00000) RY*(20) N 3 s( 1.07%)p18.14( 19.42%)d74.28( 79.51%) 81. (0.00000) RY*(21) N 3 s( 83.87%)p 0.17( 14.54%)d 0.02( 1.59%) 82. (0.00000) RY*(22) N 3 s( 0.23%)p 0.40( 0.09%)d99.99( 99.68%) 83. (0.00168) RY*( 1) H 4 s( 97.90%)p 0.02( 2.10%) -0.0054 0.9895 -0.0012 -0.1382 0.0432 0.0000 84. (0.00065) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 85. (0.00021) RY*( 3) H 4 s( 93.13%)p 0.07( 6.87%) 0.0054 0.0103 0.9650 0.1357 0.2242 0.0000 86. (0.00011) RY*( 4) H 4 s( 2.01%)p48.82( 97.99%) -0.0038 0.1300 0.0563 0.7171 -0.6824 0.0000 87. (0.00002) RY*( 5) H 4 s( 7.00%)p13.28( 93.00%) 88. (0.00075) RY*( 1) H 5 s( 95.88%)p 0.04( 4.12%) -0.0036 0.9792 -0.0032 -0.2029 -0.0050 0.0000 89. (0.00064) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 90. (0.00024) RY*( 3) H 5 s( 94.32%)p 0.06( 5.68%) 0.0050 0.0132 0.9711 0.0540 -0.2321 0.0000 91. (0.00012) RY*( 4) H 5 s( 4.16%)p23.03( 95.84%) 0.0009 0.2019 -0.0289 0.9720 0.1167 0.0000 92. (0.00002) RY*( 5) H 5 s( 5.68%)p16.60( 94.32%) 93. (0.00411) RY*( 1) O 6 s( 4.06%)p23.25( 94.37%)d 0.39( 1.57%) 0.0000 0.0005 0.1967 -0.0436 -0.0026 -0.0231 0.9264 -0.0277 -0.0134 -0.0098 0.2824 0.0578 0.0294 0.0000 0.0000 0.0000 0.0000 -0.0370 0.1084 0.0000 0.0000 0.0000 0.0000 0.0106 -0.0457 -0.0189 0.0082 94. (0.00086) RY*( 2) O 6 s( 0.00%)p 1.00( 86.55%)d 0.16( 13.45%) 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 0.0078 0.9285 -0.0539 0.0208 0.0000 0.0000 -0.2722 0.0240 -0.1394 0.2010 0.0000 0.0000 0.0000 0.0000 95. (0.00030) RY*( 3) O 6 s( 72.15%)p 0.14( 10.33%)d 0.24( 17.52%) 0.0000 0.0055 0.8244 -0.2043 0.0028 -0.0174 -0.2537 0.0538 -0.0093 -0.0282 0.1553 0.0881 -0.0550 0.0000 0.0000 0.0000 0.0000 -0.2450 0.0746 0.0000 0.0000 0.0000 0.0000 0.3098 0.0234 0.1142 0.0074 96. (0.00019) RY*( 4) O 6 s( 9.89%)p 5.70( 56.37%)d 3.41( 33.74%) 0.0000 0.0155 0.3141 -0.0010 0.0025 0.0309 0.2027 0.1474 0.0655 -0.0399 -0.6872 -0.1192 -0.0871 -0.0000 -0.0000 -0.0000 -0.0000 0.5384 -0.1405 -0.0000 -0.0000 -0.0000 -0.0000 0.0779 0.0970 0.1106 0.0093 97. (0.00012) RY*( 5) O 6 s( 20.20%)p 1.62( 32.68%)d 2.33( 47.12%) -0.0000 -0.0049 0.2612 0.3647 -0.0270 0.0317 -0.1325 -0.0352 0.0483 0.0168 0.4031 0.3037 0.2228 0.0000 0.0000 0.0000 0.0000 0.4920 -0.1682 0.0000 0.0000 0.0000 0.0000 -0.3866 0.2218 -0.0065 0.0464 98. (0.00009) RY*( 6) O 6 s( 0.00%)p 1.00( 9.23%)d 9.84( 90.77%) 99. (0.00007) RY*( 7) O 6 s( 12.81%)p 3.47( 44.43%)d 3.34( 42.76%) 100. (0.00003) RY*( 8) O 6 s( 6.82%)p 7.46( 50.85%)d 6.21( 42.33%) 101. (0.00000) RY*( 9) O 6 s( 12.91%)p 5.18( 66.86%)d 1.57( 20.23%) 102. (0.00001) RY*(10) O 6 s( 3.82%)p24.49( 93.62%)d 0.67( 2.56%) 103. (0.00000) RY*(11) O 6 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 104. (0.00000) RY*(12) O 6 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 105. (0.00000) RY*(13) O 6 s( 0.12%)p99.99( 97.43%)d20.54( 2.45%) 106. (0.00000) RY*(14) O 6 s( 0.16%)p 7.63( 1.20%)d99.99( 98.64%) 107. (0.00000) RY*(15) O 6 s( 99.84%)p 0.00( 0.12%)d 0.00( 0.04%) 108. (0.00000) RY*(16) O 6 s( 0.00%)p 1.00( 0.27%)d99.99( 99.73%) 109. (0.00000) RY*(17) O 6 s( 0.00%)p 1.00( 0.55%)d99.99( 99.45%) 110. (0.00000) RY*(18) O 6 s( 0.00%)p 1.00( 3.86%)d24.89( 96.14%) 111. (0.00000) RY*(19) O 6 s( 56.01%)p 0.52( 29.04%)d 0.27( 14.95%) 112. (0.00000) RY*(20) O 6 s( 1.16%)p 1.12( 1.30%)d83.98( 97.54%) 113. (0.00000) RY*(21) O 6 s( 0.05%)p99.99( 22.01%)d99.99( 77.94%) 114. (0.00000) RY*(22) O 6 s( 0.01%)p27.40( 0.30%)d99.99( 99.69%) 115. (0.00065) RY*( 1) H 7 s( 92.82%)p 0.08( 7.18%) -0.0032 0.9634 -0.0000 0.2037 0.0985 -0.1436 116. (0.00012) RY*( 2) H 7 s( 13.83%)p 6.23( 86.17%) 0.0015 -0.0548 0.3678 0.6956 -0.0066 0.6146 117. (0.00012) RY*( 3) H 7 s( 4.91%)p19.35( 95.09%) 0.0013 -0.1158 0.1890 -0.0002 0.9686 -0.1128 118. (0.00008) RY*( 4) H 7 s( 79.25%)p 0.26( 20.75%) 119. (0.00003) RY*( 5) H 7 s( 9.21%)p 9.86( 90.79%) 120. (0.00065) RY*( 1) H 8 s( 92.82%)p 0.08( 7.18%) -0.0032 0.9634 -0.0000 0.2037 0.0985 0.1436 121. (0.00012) RY*( 2) H 8 s( 13.83%)p 6.23( 86.17%) 0.0015 -0.0548 0.3678 0.6956 -0.0066 -0.6146 122. (0.00012) RY*( 3) H 8 s( 4.91%)p19.35( 95.09%) 0.0013 -0.1158 0.1890 -0.0002 0.9686 0.1128 123. (0.00008) RY*( 4) H 8 s( 79.25%)p 0.26( 20.75%) 124. (0.00003) RY*( 5) H 8 s( 9.21%)p 9.86( 90.79%) 125. (0.00079) RY*( 1) H 9 s( 96.49%)p 0.04( 3.51%) -0.0039 0.9823 -0.0009 -0.0240 0.1857 0.0000 126. (0.00010) RY*( 2) H 9 s( 2.08%)p47.11( 97.92%) 127. (0.00011) RY*( 3) H 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 128. (0.00008) RY*( 4) H 9 s( 96.33%)p 0.04( 3.67%) 129. (0.00004) RY*( 5) H 9 s( 5.12%)p18.53( 94.88%) 130. (0.05901) BD*( 1) C 1 - C 2 ( 49.05%) 0.7003* C 1 s( 27.59%)p 2.62( 72.25%)d 0.01( 0.16%) -0.0003 -0.5252 0.0075 0.0063 -0.0004 -0.6131 0.0049 0.0067 0.0026 -0.5885 0.0105 0.0058 0.0029 -0.0000 -0.0000 -0.0000 -0.0000 -0.0359 0.0034 0.0000 0.0000 -0.0000 0.0000 -0.0009 0.0003 0.0173 0.0002 ( 50.95%) -0.7138* C 2 s( 35.78%)p 1.79( 64.18%)d 0.00( 0.04%) -0.0000 -0.5973 -0.0322 0.0011 -0.0024 0.5678 -0.0004 -0.0112 -0.0031 0.5647 -0.0152 -0.0144 -0.0048 -0.0000 -0.0000 -0.0000 -0.0000 -0.0179 0.0033 -0.0000 -0.0000 -0.0000 -0.0000 0.0034 0.0003 0.0029 -0.0047 131. (0.00504) BD*( 1) C 1 - H 7 ( 38.75%) 0.6225* C 1 s( 23.85%)p 3.19( 76.06%)d 0.00( 0.09%) -0.0001 0.4883 0.0013 0.0032 -0.0000 -0.5032 0.0050 -0.0026 -0.0002 0.0892 0.0084 -0.0031 -0.0005 0.7066 0.0069 0.0013 0.0021 -0.0020 -0.0025 -0.0220 -0.0043 0.0097 -0.0013 0.0052 0.0023 0.0162 0.0018 ( 61.25%) -0.7826* H 7 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0001 0.0002 0.0083 -0.0028 -0.0120 132. (0.00504) BD*( 1) C 1 - H 8 ( 38.75%) 0.6225* C 1 s( 23.85%)p 3.19( 76.06%)d 0.00( 0.09%) -0.0001 0.4883 0.0013 0.0032 -0.0000 -0.5032 0.0050 -0.0026 -0.0002 0.0892 0.0084 -0.0031 -0.0005 -0.7066 -0.0069 -0.0013 -0.0021 -0.0020 -0.0025 0.0220 0.0043 -0.0097 0.0013 0.0052 0.0023 0.0162 0.0018 ( 61.25%) -0.7826* H 8 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0001 0.0002 0.0083 -0.0028 0.0120 133. (0.00583) BD*( 1) C 1 - H 9 ( 40.29%) 0.6347* C 1 s( 24.69%)p 3.05( 75.22%)d 0.00( 0.09%) -0.0001 0.4969 0.0021 0.0000 -0.0003 0.3406 0.0130 -0.0058 0.0004 -0.7974 0.0066 -0.0045 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0204 -0.0032 -0.0000 -0.0000 0.0000 -0.0000 -0.0116 -0.0053 -0.0174 -0.0011 ( 59.71%) -0.7727* H 9 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0010 0.0002 -0.0035 0.0156 -0.0000 134. (0.07229) BD*( 1) C 2 - N 3 ( 61.91%) 0.7868* C 2 s( 31.01%)p 2.22( 68.90%)d 0.00( 0.09%) 0.0000 0.5567 -0.0126 -0.0008 -0.0016 0.8003 0.0362 -0.0021 -0.0064 -0.2170 0.0027 0.0038 0.0009 0.0000 0.0000 0.0000 0.0000 -0.0156 0.0031 0.0000 0.0000 0.0000 0.0000 0.0219 -0.0036 -0.0112 0.0061 ( 38.09%) -0.6172* N 3 s( 39.44%)p 1.53( 60.34%)d 0.01( 0.22%) 0.0000 0.6280 -0.0053 -0.0031 0.0002 -0.7426 0.0192 0.0105 -0.0001 0.2268 -0.0063 -0.0037 0.0004 0.0000 0.0000 0.0000 0.0000 -0.0215 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0305 0.0010 -0.0289 0.0015 135. (0.01415) BD*( 1) C 2 - O 6 ( 64.58%) 0.8036* C 2 s( 33.18%)p 2.01( 66.72%)d 0.00( 0.10%) -0.0000 0.5752 -0.0308 0.0027 -0.0025 -0.1849 -0.0089 0.0028 -0.0017 0.7937 0.0534 -0.0073 -0.0020 0.0000 0.0000 0.0000 0.0000 -0.0113 0.0020 0.0000 0.0000 0.0000 0.0000 -0.0245 0.0043 -0.0152 0.0017 ( 35.42%) -0.5951* O 6 s( 40.96%)p 1.43( 58.52%)d 0.01( 0.52%) 0.0000 0.6398 -0.0162 -0.0044 -0.0001 0.1897 -0.0076 -0.0011 -0.0006 -0.7408 0.0193 0.0020 0.0021 0.0000 0.0000 0.0000 0.0000 -0.0311 -0.0020 0.0000 0.0000 0.0000 0.0000 -0.0545 -0.0035 -0.0348 -0.0022 136. (0.27060) BD*( 2) C 2 - O 6 ( 70.92%) 0.8421* C 2 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 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 0.9976 -0.0494 0.0117 0.0226 0.0000 0.0000 -0.0085 0.0013 0.0394 0.0048 0.0000 0.0000 0.0000 0.0000 ( 29.08%) -0.5393* O 6 s( 0.00%)p 1.00( 99.63%)d 0.00( 0.37%) 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 0.9981 -0.0125 0.0046 -0.0017 0.0000 0.0000 0.0147 0.0003 -0.0587 -0.0006 0.0000 0.0000 0.0000 0.0000 137. (0.00950) BD*( 1) N 3 - H 4 ( 29.78%) 0.5457* N 3 s( 29.72%)p 2.36( 70.17%)d 0.00( 0.12%) 0.0002 -0.5451 -0.0026 -0.0052 -0.0000 -0.6291 0.0234 -0.0063 0.0004 -0.5525 0.0033 0.0018 0.0010 -0.0000 -0.0000 -0.0000 -0.0000 -0.0266 -0.0045 -0.0000 -0.0000 -0.0000 -0.0000 0.0028 -0.0010 0.0210 -0.0004 ( 70.22%) -0.8380* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0045 -0.0002 0.0125 0.0178 -0.0000 138. (0.00872) BD*( 1) N 3 - H 5 ( 30.40%) 0.5514* N 3 s( 30.65%)p 2.26( 69.22%)d 0.00( 0.12%) -0.0003 0.5536 0.0060 -0.0019 -0.0001 0.2228 -0.0202 0.0054 -0.0003 -0.8012 0.0165 0.0006 0.0006 -0.0000 -0.0000 -0.0000 -0.0000 -0.0077 -0.0036 -0.0000 -0.0000 -0.0000 -0.0000 -0.0272 -0.0031 -0.0205 0.0002 ( 69.60%) -0.8343* H 5 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0029 -0.0000 -0.0041 0.0208 -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 ======================================================================================== 1. BD ( 1) C 1 - C 2 90.0 46.1 90.0 43.6 2.6 90.0 223.8 2.3 4. BD ( 1) C 1 - H 9 90.0 292.4 90.0 293.6 1.3 -- -- -- 5. BD ( 1) C 2 - N 3 90.0 342.1 90.0 345.8 3.7 -- -- -- 6. BD ( 1) C 2 - O 6 90.0 104.0 90.0 103.0 1.1 -- -- -- 7. BD ( 2) C 2 - O 6 90.0 104.0 0.0 0.0 90.0 0.0 0.0 90.0 8. BD ( 1) N 3 - H 4 90.0 43.8 90.0 41.8 2.0 -- -- -- 14. LP ( 1) N 3 -- -- 0.0 0.0 -- -- -- -- 15. LP ( 1) O 6 -- -- 90.0 104.2 -- -- -- -- 16. LP ( 2) O 6 -- -- 90.0 14.3 -- -- -- -- 136. BD*( 2) C 2 - O 6 90.0 104.0 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 - C 2 / 61. RY*( 1) N 3 1.01 1.63 0.036 1. BD ( 1) C 1 - C 2 / 93. RY*( 1) O 6 1.81 1.44 0.046 1. BD ( 1) C 1 - C 2 /135. BD*( 1) C 2 - O 6 0.86 1.27 0.029 1. BD ( 1) C 1 - C 2 /137. BD*( 1) N 3 - H 4 3.04 1.06 0.051 2. BD ( 1) C 1 - H 7 /134. BD*( 1) C 2 - N 3 1.73 0.97 0.037 2. BD ( 1) C 1 - H 7 /136. BD*( 2) C 2 - O 6 4.40 0.53 0.046 3. BD ( 1) C 1 - H 8 /134. BD*( 1) C 2 - N 3 1.73 0.97 0.037 3. BD ( 1) C 1 - H 8 /136. BD*( 2) C 2 - O 6 4.40 0.53 0.046 4. BD ( 1) C 1 - H 9 /135. BD*( 1) C 2 - O 6 4.32 1.15 0.063 5. BD ( 1) C 2 - N 3 / 17. RY*( 1) C 1 0.53 1.56 0.026 5. BD ( 1) C 2 - N 3 / 40. RY*( 2) C 2 0.51 2.32 0.031 5. BD ( 1) C 2 - N 3 / 93. RY*( 1) O 6 0.52 1.64 0.026 5. BD ( 1) C 2 - N 3 /135. BD*( 1) C 2 - O 6 0.76 1.47 0.030 6. BD ( 1) C 2 - O 6 / 39. RY*( 1) C 2 1.40 2.11 0.049 6. BD ( 1) C 2 - O 6 /130. BD*( 1) C 1 - C 2 1.15 1.43 0.037 6. BD ( 1) C 2 - O 6 /134. BD*( 1) C 2 - N 3 0.94 1.51 0.034 6. BD ( 1) C 2 - O 6 /138. BD*( 1) N 3 - H 5 1.37 1.47 0.040 7. BD ( 2) C 2 - O 6 / 62. RY*( 2) N 3 1.09 0.90 0.028 7. BD ( 2) C 2 - O 6 /131. BD*( 1) C 1 - H 7 0.80 0.75 0.022 7. BD ( 2) C 2 - O 6 /132. BD*( 1) C 1 - H 8 0.80 0.75 0.022 7. BD ( 2) C 2 - O 6 /136. BD*( 2) C 2 - O 6 1.21 0.38 0.021 8. BD ( 1) N 3 - H 4 / 39. RY*( 1) C 2 1.33 1.73 0.043 8. BD ( 1) N 3 - H 4 / 43. RY*( 5) C 2 0.59 2.39 0.034 8. BD ( 1) N 3 - H 4 /130. BD*( 1) C 1 - C 2 3.51 1.05 0.055 8. BD ( 1) N 3 - H 4 /135. BD*( 1) C 2 - O 6 0.62 1.30 0.025 9. BD ( 1) N 3 - H 5 / 40. RY*( 2) C 2 2.01 2.17 0.059 9. BD ( 1) N 3 - H 5 / 42. RY*( 4) C 2 1.15 2.64 0.049 9. BD ( 1) N 3 - H 5 /135. BD*( 1) C 2 - O 6 3.99 1.31 0.065 10. CR ( 1) C 1 / 40. RY*( 2) C 2 0.75 11.52 0.083 11. CR ( 1) C 2 / 18. RY*( 2) C 1 0.65 10.93 0.075 12. CR ( 1) N 3 / 40. RY*( 2) C 2 2.56 15.65 0.179 12. CR ( 1) N 3 / 43. RY*( 5) C 2 0.51 15.88 0.080 12. CR ( 1) N 3 / 83. RY*( 1) H 4 0.60 15.18 0.086 13. CR ( 1) O 6 / 39. RY*( 1) C 2 6.69 19.87 0.327 13. CR ( 1) O 6 /130. BD*( 1) C 1 - C 2 0.72 19.20 0.106 13. CR ( 1) O 6 /134. BD*( 1) C 2 - N 3 0.57 19.28 0.095 14. LP ( 1) N 3 / 41. RY*( 3) C 2 1.41 2.51 0.057 14. LP ( 1) N 3 / 84. RY*( 2) H 4 0.76 2.11 0.038 14. LP ( 1) N 3 / 89. RY*( 2) H 5 0.86 2.12 0.041 14. LP ( 1) N 3 /136. BD*( 2) C 2 - O 6 60.07 0.29 0.118 15. LP ( 1) O 6 / 39. RY*( 1) C 2 17.88 1.73 0.157 15. LP ( 1) O 6 / 55. RY*( 17) C 2 1.66 3.03 0.064 15. LP ( 1) O 6 / 95. RY*( 3) O 6 0.59 2.11 0.032 15. LP ( 1) O 6 /130. BD*( 1) C 1 - C 2 2.23 1.05 0.044 15. LP ( 1) O 6 /134. BD*( 1) C 2 - N 3 1.59 1.13 0.038 16. LP ( 2) O 6 / 40. RY*( 2) C 2 1.56 1.72 0.048 16. LP ( 2) O 6 / 42. RY*( 4) C 2 1.02 2.19 0.044 16. LP ( 2) O 6 /130. BD*( 1) C 1 - C 2 19.73 0.62 0.101 16. LP ( 2) O 6 /133. BD*( 1) C 1 - H 9 0.65 0.63 0.019 16. LP ( 2) O 6 /134. BD*( 1) C 2 - N 3 26.28 0.70 0.123 136. BD*( 2) C 2 - O 6 / 41. RY*( 3) C 2 0.70 2.22 0.095 136. BD*( 2) C 2 - O 6 / 53. RY*( 15) C 2 1.13 1.82 0.110 136. BD*( 2) C 2 - O 6 / 62. RY*( 2) N 3 0.72 0.52 0.047 136. BD*( 2) C 2 - O 6 / 94. RY*( 2) O 6 0.91 0.92 0.070 136. BD*( 2) C 2 - O 6 /131. BD*( 1) C 1 - H 7 1.25 0.37 0.052 136. BD*( 2) C 2 - O 6 /132. BD*( 1) C 1 - H 8 1.25 0.37 0.052 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C2H5NO) 1. BD ( 1) C 1 - C 2 1.98631 -0.64568 137(v),93(v),61(v),135(g) 2. BD ( 1) C 1 - H 7 1.97639 -0.51606 136(v),134(v) 3. BD ( 1) C 1 - H 8 1.97639 -0.51606 136(v),134(v) 4. BD ( 1) C 1 - H 9 1.98979 -0.52747 135(v) 5. BD ( 1) C 2 - N 3 1.99613 -0.84807 135(g),17(v),93(v),40(g) 6. BD ( 1) C 2 - O 6 1.99492 -1.06038 39(g),138(v),130(g),134(g) 7. BD ( 2) C 2 - O 6 1.99450 -0.36611 136(g),62(v),131(v),132(v) 8. BD ( 1) N 3 - H 4 1.99017 -0.67990 130(v),39(v),135(v),43(v) 9. BD ( 1) N 3 - H 5 1.99118 -0.69293 135(v),40(v),42(v) 10. CR ( 1) C 1 1.99928 -10.04194 40(v) 11. CR ( 1) C 2 1.99949 -10.15893 18(v) 12. CR ( 1) N 3 1.99940 -14.17607 40(v),83(v),43(v) 13. CR ( 1) O 6 1.99975 -18.82487 39(v),130(v),134(v) 14. LP ( 1) N 3 1.75562 -0.27523 136(v),41(v),89(v),84(v) 15. LP ( 1) O 6 1.97883 -0.67898 39(v),130(v),55(v),134(v) 95(g) 16. LP ( 2) O 6 1.86574 -0.24758 134(v),130(v),40(v),42(v) 133(r) 17. RY*( 1) C 1 0.00251 0.70719 18. RY*( 2) C 1 0.00137 0.77508 19. RY*( 3) C 1 0.00115 0.53306 20. RY*( 4) C 1 0.00036 0.97021 21. RY*( 5) C 1 0.00020 1.48023 22. RY*( 6) C 1 0.00013 1.51285 23. RY*( 7) C 1 0.00003 1.62845 24. RY*( 8) C 1 0.00003 1.48998 25. RY*( 9) C 1 0.00000 2.28085 26. RY*( 10) C 1 0.00000 2.13734 27. RY*( 11) C 1 0.00000 0.96889 28. RY*( 12) C 1 0.00000 2.52896 29. RY*( 13) C 1 0.00000 1.03970 30. RY*( 14) C 1 0.00000 3.14170 31. RY*( 15) C 1 0.00000 23.06455 32. RY*( 16) C 1 0.00000 2.93373 33. RY*( 17) C 1 0.00000 1.32667 34. RY*( 18) C 1 0.00000 2.82767 35. RY*( 19) C 1 0.00000 1.43294 36. RY*( 20) C 1 0.00000 2.72154 37. RY*( 21) C 1 0.00000 1.14936 38. RY*( 22) C 1 0.00000 3.07046 39. RY*( 1) C 2 0.01557 1.04722 40. RY*( 2) C 2 0.00754 1.47555 41. RY*( 3) C 2 0.00267 2.23572 42. RY*( 4) C 2 0.00203 1.94310 43. RY*( 5) C 2 0.00124 1.70564 44. RY*( 6) C 2 0.00087 1.53621 45. RY*( 7) C 2 0.00029 2.09783 46. RY*( 8) C 2 0.00018 4.85443 47. RY*( 9) C 2 0.00008 1.64820 48. RY*( 10) C 2 0.00002 5.75673 49. RY*( 11) C 2 0.00000 0.33388 50. RY*( 12) C 2 0.00000 2.64641 51. RY*( 13) C 2 0.00000 1.84249 52. RY*( 14) C 2 0.00000 3.15656 53. RY*( 15) C 2 0.00000 1.82805 54. RY*( 16) C 2 0.00000 2.72238 55. RY*( 17) C 2 0.00000 2.35116 56. RY*( 18) C 2 0.00000 2.46412 57. RY*( 19) C 2 0.00000 13.82274 58. RY*( 20) C 2 0.00000 2.82142 59. RY*( 21) C 2 0.00000 2.78701 60. RY*( 22) C 2 0.00000 2.88785 61. RY*( 1) N 3 0.00258 0.98434 62. RY*( 2) N 3 0.00199 0.53553 63. RY*( 3) N 3 0.00095 1.34637 64. RY*( 4) N 3 0.00033 1.26241 65. RY*( 5) N 3 0.00019 1.43572 66. RY*( 6) N 3 0.00010 0.87847 67. RY*( 7) N 3 0.00005 1.73671 68. RY*( 8) N 3 0.00003 1.14102 69. RY*( 9) N 3 0.00003 2.86809 70. RY*( 10) N 3 0.00002 1.00118 71. RY*( 11) N 3 0.00000 0.68933 72. RY*( 12) N 3 0.00000 3.79180 73. RY*( 13) N 3 0.00000 4.53812 74. RY*( 14) N 3 0.00000 4.28342 75. RY*( 15) N 3 0.00000 1.21463 76. RY*( 16) N 3 0.00000 4.61850 77. RY*( 17) N 3 0.00000 35.04704 78. RY*( 18) N 3 0.00000 4.60769 79. RY*( 19) N 3 0.00000 2.52103 80. RY*( 20) N 3 0.00000 4.59199 81. RY*( 21) N 3 0.00000 0.79690 82. RY*( 22) N 3 0.00000 4.84145 83. RY*( 1) H 4 0.00168 1.00540 84. RY*( 2) H 4 0.00065 1.83881 85. RY*( 3) H 4 0.00021 2.09474 86. RY*( 4) H 4 0.00011 2.19568 87. RY*( 5) H 4 0.00002 2.58604 88. RY*( 1) H 5 0.00075 0.87088 89. RY*( 2) H 5 0.00064 1.84074 90. RY*( 3) H 5 0.00024 2.18248 91. RY*( 4) H 5 0.00012 2.19824 92. RY*( 5) H 5 0.00002 2.68583 93. RY*( 1) O 6 0.00411 0.79290 94. RY*( 2) O 6 0.00086 0.92967 95. RY*( 3) O 6 0.00030 1.43454 96. RY*( 4) O 6 0.00019 1.31067 97. RY*( 5) O 6 0.00012 1.89907 98. RY*( 6) O 6 0.00009 1.62476 99. RY*( 7) O 6 0.00007 1.77149 100. RY*( 8) O 6 0.00003 3.02010 101. RY*( 9) O 6 0.00000 3.93086 102. RY*( 10) O 6 0.00001 1.08899 103. RY*( 11) O 6 0.00000 0.90169 104. RY*( 12) O 6 0.00000 4.96506 105. RY*( 13) O 6 0.00000 5.03891 106. RY*( 14) O 6 0.00000 6.63724 107. RY*( 15) O 6 0.00000 49.49304 108. RY*( 16) O 6 0.00000 6.59203 109. RY*( 17) O 6 0.00000 1.62183 110. RY*( 18) O 6 0.00000 6.65075 111. RY*( 19) O 6 0.00000 1.36428 112. RY*( 20) O 6 0.00000 6.56202 113. RY*( 21) O 6 0.00000 1.66356 114. RY*( 22) O 6 0.00000 6.84953 115. RY*( 1) H 7 0.00065 0.85287 116. RY*( 2) H 7 0.00012 1.92235 117. RY*( 3) H 7 0.00012 1.90000 118. RY*( 4) H 7 0.00008 2.26888 119. RY*( 5) H 7 0.00003 2.47486 120. RY*( 1) H 8 0.00065 0.85287 121. RY*( 2) H 8 0.00012 1.92235 122. RY*( 3) H 8 0.00012 1.90000 123. RY*( 4) H 8 0.00008 2.26888 124. RY*( 5) H 8 0.00003 2.47486 125. RY*( 1) H 9 0.00079 0.67162 126. RY*( 2) H 9 0.00010 2.01848 127. RY*( 3) H 9 0.00011 1.88451 128. RY*( 4) H 9 0.00008 2.28120 129. RY*( 5) H 9 0.00004 2.57709 130. BD*( 1) C 1 - C 2 0.05901 0.37166 131. BD*( 1) C 1 - H 7 0.00504 0.38772 132. BD*( 1) C 1 - H 8 0.00504 0.38772 133. BD*( 1) C 1 - H 9 0.00583 0.38157 134. BD*( 1) C 2 - N 3 0.07229 0.45273 135. BD*( 1) C 2 - O 6 0.01415 0.62132 136. BD*( 2) C 2 - O 6 0.27060 0.01297 131(v),132(v),53(g),94(g) 62(v),41(g) 137. BD*( 1) N 3 - H 4 0.00950 0.41114 138. BD*( 1) N 3 - H 5 0.00872 0.40773 ------------------------------- Total Lewis 31.49390 ( 98.4184%) Valence non-Lewis 0.45020 ( 1.4069%) Rydberg non-Lewis 0.05590 ( 0.1747%) ------------------------------- Total unit 1 32.00000 (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)\C2H5N1O1\BESSELMAN\03-Jan -2025\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Con nectivity\\C2H5ON acetamide Cs\\0,1\C\C,1,1.51714778\N,2,1.365277684,1 ,115.9563145\H,3,1.007827672,2,118.281632,1,180.,0\H,3,1.004778778,2,1 22.5578356,1,0.,0\O,2,1.216981937,1,122.0890767,3,180.,0\H,1,1.0906902 25,2,108.5291296,3,121.7027811,0\H,1,1.090690225,2,108.5291296,3,-121. 7027811,0\H,1,1.09091053,2,113.7594104,3,0.,0\\Version=ES64L-G16RevC.0 1\State=1-A'\HF=-209.2927345\RMSD=8.395e-09\Dipole=1.451078,0.,-0.5619 767\Quadrupole=-0.2732457,-0.8529358,1.1261815,0.,2.7447097,0.\PG=CS [ SG(C2H3N1O1),X(H2)]\\@ The archive entry for this job was punched. "THE TIME HAS COME", THE WALRUS SAID, "TO TALK OF MANY THINGS, OF SHOES AND SHIPS AND SEALING WAX, OF CABBAGES AND KINGS, AND WHY THE SEA IS BOILING HOT, AND WHETHER PIGS HAVE WINGS." Job cpu time: 0 days 0 hours 0 minutes 18.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 18.9 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Fri Jan 3 17:35:34 2025.