Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/388435/Gau-1425507.inp" -scrdir="/scratch/webmo-1704971/388435/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1425508. 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 22-Jun-2026 ****************************************** ---------------------------------------------------- #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; --------------------------------------- C3H9ON 2-methylaminoethanol conformer 3 --------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N C 1 B1 C 2 B2 1 A1 O 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 H 6 B8 1 A7 2 D6 0 H 1 B9 2 A8 3 D7 0 H 3 B10 4 A9 5 D8 0 H 3 B11 4 A10 5 D9 0 H 2 B12 1 A11 6 D10 0 H 2 B13 1 A12 6 D11 0 Variables: B1 1.46348 B2 1.52233 B3 1.41937 B4 0.96861 B5 1.46014 B6 1.09118 B7 1.09222 B8 1.10094 B9 1.01575 B10 1.10078 B11 1.09171 B12 1.09397 B13 1.10257 A1 109.48567 A2 111.43581 A3 105.75094 A4 114.06366 A5 109.56459 A6 109.36084 A7 113.71919 A8 109.29392 A9 110.41402 A10 107.27143 A11 107.67028 A12 113.23073 D1 -57.40084 D2 39.91322 D3 169.41567 D4 177.33848 D5 -64.72782 D6 55.89634 D7 -67.64094 D8 -82.3581 D9 160.74247 D10 51.1153 D11 -67.4813 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.463481 3 6 0 1.435142 0.000000 1.971287 4 8 0 2.161590 -1.113049 1.473284 5 1 0 1.883758 -1.217131 0.551236 6 6 0 -1.310561 -0.244894 -0.595375 7 1 0 -1.235637 -0.182323 -1.682176 8 1 0 -1.640723 -1.254549 -0.341328 9 1 0 -2.087871 0.458903 -0.259921 10 1 0 0.364698 0.886622 -0.335617 11 1 0 1.930945 0.940638 1.686495 12 1 0 1.451414 -0.063621 3.061025 13 1 0 -0.494173 -0.917765 1.795542 14 1 0 -0.553342 0.848726 1.898371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.463481 0.000000 3 C 2.438362 1.522334 0.000000 4 O 2.842871 2.431347 1.419370 0.000000 5 H 2.309505 2.421186 1.923333 0.968606 0.000000 6 C 1.460142 2.452841 3.766512 4.133870 3.530388 7 H 2.095174 3.384553 4.529249 4.729094 3.973611 8 H 2.093411 2.742845 4.047595 4.215498 3.635937 9 H 2.153452 2.745890 4.195295 4.851077 4.386445 10 H 1.015747 2.038592 2.693280 3.240313 2.742231 11 H 2.730863 2.159417 1.100784 2.077567 2.438648 12 H 3.388292 2.159351 1.091714 2.031396 2.795809 13 H 2.076167 1.093967 2.143697 2.682362 2.700458 14 H 2.151822 1.102567 2.163266 3.376406 3.467275 6 7 8 9 10 6 C 0.000000 7 H 1.091176 0.000000 8 H 1.092223 1.763983 0.000000 9 H 1.100940 1.777718 1.772706 0.000000 10 H 2.038209 2.348816 2.933660 2.490736 0.000000 11 H 4.137605 4.757754 4.657008 4.491267 2.558317 12 H 4.585916 5.452732 4.749276 4.881419 3.690676 13 H 2.614523 3.631139 2.448308 2.942790 2.921526 14 H 2.826333 3.787995 3.259205 2.676746 2.415562 11 12 13 14 11 H 0.000000 12 H 1.768564 0.000000 13 H 3.057245 2.473118 0.000000 14 H 2.494998 2.490619 1.770470 0.000000 Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.865084 -0.242102 0.372949 2 6 0 -0.011454 0.762949 -0.229819 3 6 0 -1.452747 0.489150 0.176641 4 8 0 -1.859109 -0.817182 -0.201483 5 1 0 -1.098780 -1.390592 -0.024571 6 6 0 2.231723 -0.225321 -0.140890 7 1 0 2.830539 -0.967691 0.389178 8 1 0 2.224127 -0.496538 -1.198876 9 1 0 2.728301 0.752738 -0.046658 10 1 0 0.879908 -0.113648 1.380432 11 1 0 -1.565984 0.627144 1.262855 12 1 0 -2.125703 1.193365 -0.316362 13 1 0 0.074832 0.670051 -1.316414 14 1 0 0.264905 1.796677 0.036047 --------------------------------------------------------------------- Rotational constants (GHZ): 12.0589601 2.6435477 2.3896759 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.6293480000D+04 0.1969788147D-02 0.9490440000D+03 0.1496128592D-01 0.2187760000D+03 0.7350053084D-01 0.6369160000D+02 0.2489367658D+00 0.1882820000D+02 0.6024594331D+00 0.2720230000D+01 0.2562017589D+00 SP 3 1.00 0.000000000000 0.3063310000D+02 0.1119060795D+00 0.3831191864D-01 0.7026140000D+01 0.9216666549D+00 0.2374031155D+00 0.2112050000D+01 -0.2569191826D-02 0.8175923978D+00 SP 1 1.00 0.000000000000 0.6840090000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2008780000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.6390000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1826000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.4565000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.4563240000D+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 0.4563240000D+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 **** 13 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 **** 14 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 199 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.9742228236 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.70D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 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. 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) = -249.783594366 A.U. after 12 cycles NFock= 12 Conv=0.21D-08 -V/T= 2.0042 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.11239 -14.31395 -10.21439 -10.19931 -10.19594 Alpha occ. eigenvalues -- -1.01722 -0.91497 -0.74540 -0.66917 -0.61672 Alpha occ. eigenvalues -- -0.51445 -0.48705 -0.46706 -0.45985 -0.41721 Alpha occ. eigenvalues -- -0.40809 -0.38006 -0.37530 -0.33021 -0.27401 Alpha occ. eigenvalues -- -0.24597 Alpha virt. eigenvalues -- -0.00255 0.01643 0.01916 0.02755 0.04456 Alpha virt. eigenvalues -- 0.05654 0.06062 0.07130 0.07968 0.08566 Alpha virt. eigenvalues -- 0.10714 0.12015 0.12985 0.14566 0.16440 Alpha virt. eigenvalues -- 0.17097 0.17757 0.18734 0.19267 0.19855 Alpha virt. eigenvalues -- 0.21063 0.22352 0.22426 0.23630 0.24516 Alpha virt. eigenvalues -- 0.25022 0.25278 0.25829 0.26896 0.28021 Alpha virt. eigenvalues -- 0.29520 0.32288 0.33663 0.41402 0.42155 Alpha virt. eigenvalues -- 0.43770 0.47494 0.48685 0.50818 0.50996 Alpha virt. eigenvalues -- 0.53122 0.55731 0.56455 0.58649 0.60149 Alpha virt. eigenvalues -- 0.62100 0.64410 0.65351 0.66194 0.66595 Alpha virt. eigenvalues -- 0.69839 0.71254 0.73528 0.75453 0.76228 Alpha virt. eigenvalues -- 0.76850 0.82594 0.86500 0.90298 0.91569 Alpha virt. eigenvalues -- 0.97465 1.00248 1.00870 1.03061 1.04188 Alpha virt. eigenvalues -- 1.06953 1.08791 1.12099 1.14473 1.17135 Alpha virt. eigenvalues -- 1.21998 1.24576 1.25979 1.28809 1.32082 Alpha virt. eigenvalues -- 1.34732 1.38071 1.42438 1.44096 1.45661 Alpha virt. eigenvalues -- 1.49971 1.52611 1.59785 1.64976 1.67767 Alpha virt. eigenvalues -- 1.72883 1.76291 1.77520 1.80717 1.82363 Alpha virt. eigenvalues -- 1.86084 1.88021 1.90710 1.94328 1.98225 Alpha virt. eigenvalues -- 2.02132 2.09104 2.15961 2.16531 2.19193 Alpha virt. eigenvalues -- 2.22368 2.23259 2.26054 2.28912 2.29846 Alpha virt. eigenvalues -- 2.32979 2.35861 2.37598 2.44652 2.45391 Alpha virt. eigenvalues -- 2.52728 2.53097 2.63499 2.67003 2.68734 Alpha virt. eigenvalues -- 2.69002 2.69883 2.74110 2.78911 2.81265 Alpha virt. eigenvalues -- 2.85941 2.92712 2.99749 3.10966 3.18530 Alpha virt. eigenvalues -- 3.25772 3.30818 3.33080 3.34038 3.35533 Alpha virt. eigenvalues -- 3.37245 3.39590 3.46439 3.48675 3.52134 Alpha virt. eigenvalues -- 3.54937 3.57494 3.59206 3.63528 3.67899 Alpha virt. eigenvalues -- 3.79773 3.92747 4.15852 4.18336 4.21793 Alpha virt. eigenvalues -- 4.23143 4.24686 4.47359 4.89754 4.97976 Alpha virt. eigenvalues -- 5.05407 5.10958 5.16743 5.20254 5.32129 Alpha virt. eigenvalues -- 5.40760 5.46340 5.76358 6.89624 7.02058 Alpha virt. eigenvalues -- 7.06008 7.17241 7.33797 23.89959 23.94216 Alpha virt. eigenvalues -- 24.06710 35.58061 49.96417 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.11239 -14.31395 -10.21439 -10.19931 -10.19594 1 1 N 1S 0.00000 0.55740 0.00000 -0.00003 -0.00003 2 2S -0.00001 0.46572 0.00001 -0.00008 -0.00010 3 2PX 0.00002 0.00056 -0.00005 -0.00017 0.00027 4 2PY -0.00000 0.00110 -0.00000 0.00021 0.00001 5 2PZ -0.00001 0.00001 0.00003 -0.00016 -0.00017 6 3S 0.00015 0.01658 0.00001 0.00078 0.00098 7 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0.24326 4 2PY 0.30885 5 2PZ 0.24326 6 3S 0.85852 7 3PX 0.56455 8 3PY 0.66587 9 3PZ 0.54764 10 4S 0.67804 11 4PX 0.35746 12 4PY 0.52990 13 4PZ 0.31638 14 5S -0.07844 15 5PX -0.00883 16 5PY 0.05349 17 5PZ 0.01562 18 6D 0 0.00221 19 6D+1 0.00083 20 6D-1 0.00067 21 6D+2 0.00124 22 6D-2 0.00109 23 7D 0 0.01396 24 7D+1 0.00954 25 7D-1 0.00646 26 7D+2 0.01382 27 7D-2 0.01376 28 2 C 1S 1.10328 29 2S 0.88537 30 2PX 0.21201 31 2PY 0.20862 32 2PZ 0.22276 33 3S 0.75420 34 3PX 0.49540 35 3PY 0.47605 36 3PZ 0.49329 37 4S 0.37992 38 4PX 0.21646 39 4PY 0.22686 40 4PZ 0.27333 41 5S 0.07436 42 5PX -0.03555 43 5PY 0.01560 44 5PZ 0.00570 45 6D 0 0.00494 46 6D+1 0.00242 47 6D-1 0.00182 48 6D+2 0.00552 49 6D-2 0.00375 50 7D 0 0.02309 51 7D+1 0.01875 52 7D-1 0.00844 53 7D+2 0.03548 54 7D-2 0.01760 55 3 C 1S 1.10335 56 2S 0.88538 57 2PX 0.22260 58 2PY 0.18486 59 2PZ 0.22687 60 3S 0.75878 61 3PX 0.50988 62 3PY 0.42023 63 3PZ 0.49967 64 4S 0.33711 65 4PX 0.22697 66 4PY 0.14449 67 4PZ 0.25197 68 5S 0.11601 69 5PX -0.00804 70 5PY 0.01614 71 5PZ 0.01643 72 6D 0 0.00559 73 6D+1 0.00205 74 6D-1 0.00421 75 6D+2 0.00531 76 6D-2 0.00503 77 7D 0 0.02127 78 7D+1 0.01314 79 7D-1 0.02891 80 7D+2 0.02126 81 7D-2 0.03392 82 4 O 1S 1.08389 83 2S 0.90913 84 2PX 0.33000 85 2PY 0.26794 86 2PZ 0.37928 87 3S 0.99604 88 3PX 0.68628 89 3PY 0.59617 90 3PZ 0.76792 91 4S 0.84266 92 4PX 0.49286 93 4PY 0.39156 94 4PZ 0.62333 95 5S -0.02985 96 5PX 0.01960 97 5PY -0.00055 98 5PZ 0.06079 99 6D 0 0.00033 100 6D+1 0.00024 101 6D-1 0.00028 102 6D+2 0.00043 103 6D-2 0.00094 104 7D 0 0.00316 105 7D+1 0.00288 106 7D-1 0.00465 107 7D+2 0.00533 108 7D-2 0.00874 109 5 H 1S 0.26628 110 2S 0.34824 111 3S 0.03641 112 4PX 0.02552 113 4PY 0.01824 114 4PZ 0.01885 115 6 C 1S 1.10323 116 2S 0.88544 117 2PX 0.19666 118 2PY 0.22749 119 2PZ 0.22648 120 3S 0.74958 121 3PX 0.45400 122 3PY 0.49978 123 3PZ 0.49345 124 4S 0.42998 125 4PX 0.19337 126 4PY 0.30573 127 4PZ 0.30380 128 5S 0.04833 129 5PX -0.00371 130 5PY 0.01528 131 5PZ 0.01569 132 6D 0 0.00408 133 6D+1 0.00261 134 6D-1 0.00158 135 6D+2 0.00348 136 6D-2 0.00479 137 7D 0 0.01459 138 7D+1 0.01248 139 7D-1 0.00314 140 7D+2 0.00981 141 7D-2 0.02787 142 7 H 1S 0.28150 143 2S 0.49593 144 3S 0.08486 145 4PX 0.00701 146 4PY 0.00985 147 4PZ 0.00680 148 8 H 1S 0.28145 149 2S 0.49635 150 3S 0.08135 151 4PX 0.00326 152 4PY 0.00581 153 4PZ 0.01454 154 9 H 1S 0.28049 155 2S 0.49664 156 3S 0.09961 157 4PX 0.00628 158 4PY 0.01249 159 4PZ 0.00450 160 10 H 1S 0.28071 161 2S 0.44744 162 3S 0.03422 163 4PX 0.00754 164 4PY 0.01284 165 4PZ 0.02383 166 11 H 1S 0.28295 167 2S 0.50947 168 3S 0.09936 169 4PX 0.00452 170 4PY 0.00316 171 4PZ 0.01498 172 12 H 1S 0.28361 173 2S 0.50812 174 3S 0.07711 175 4PX 0.00921 176 4PY 0.00746 177 4PZ 0.00666 178 13 H 1S 0.28195 179 2S 0.50501 180 3S 0.07799 181 4PX 0.00387 182 4PY 0.00418 183 4PZ 0.01560 184 14 H 1S 0.28058 185 2S 0.50767 186 3S 0.09788 187 4PX 0.00468 188 4PY 0.01425 189 4PZ 0.00480 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.791766 0.228652 -0.052000 -0.001366 0.018962 0.295028 2 C 0.228652 5.089726 0.254492 -0.012011 -0.034855 -0.149041 3 C -0.052000 0.254492 4.900404 0.202105 0.003903 0.009735 4 O -0.001366 -0.012011 0.202105 8.086094 0.286745 -0.002812 5 H 0.018962 -0.034855 0.003903 0.286745 0.432686 0.001106 6 C 0.295028 -0.149041 0.009735 -0.002812 0.001106 4.837030 7 H -0.035428 0.012069 0.000054 0.000082 0.000104 0.405277 8 H -0.045866 -0.018504 0.001124 -0.000435 0.000246 0.432689 9 H -0.068463 -0.000710 -0.000786 -0.000059 -0.000161 0.421230 10 H 0.346909 -0.026218 -0.009753 -0.003556 -0.000235 -0.024834 11 H -0.023284 -0.001403 0.385442 -0.055386 -0.003032 -0.001430 12 H 0.015190 -0.069706 0.454596 -0.055478 0.008089 0.000673 13 H -0.062751 0.437990 -0.043065 -0.007359 0.000217 0.003368 14 H -0.057144 0.418972 -0.052856 0.007484 -0.000238 0.000982 7 8 9 10 11 12 1 N -0.035428 -0.045866 -0.068463 0.346909 -0.023284 0.015190 2 C 0.012069 -0.018504 -0.000710 -0.026218 -0.001403 -0.069706 3 C 0.000054 0.001124 -0.000786 -0.009753 0.385442 0.454596 4 O 0.000082 -0.000435 -0.000059 -0.003556 -0.055386 -0.055478 5 H 0.000104 0.000246 -0.000161 -0.000235 -0.003032 0.008089 6 C 0.405277 0.432689 0.421230 -0.024834 -0.001430 0.000673 7 H 0.568897 -0.022706 -0.036557 -0.005803 0.000062 0.000013 8 H -0.022706 0.568623 -0.045488 0.008065 -0.000040 0.000018 9 H -0.036557 -0.045488 0.626729 -0.005870 0.000023 -0.000021 10 H -0.005803 0.008065 -0.005870 0.521024 0.007870 -0.000904 11 H 0.000062 -0.000040 0.000023 0.007870 0.654235 -0.052131 12 H 0.000013 0.000018 -0.000021 -0.000904 -0.052131 0.599834 13 H 0.000428 0.007565 -0.003276 0.010211 0.007575 -0.005987 14 H -0.000543 -0.002532 0.013421 -0.010324 -0.004060 -0.002022 13 14 1 N -0.062751 -0.057144 2 C 0.437990 0.418972 3 C -0.043065 -0.052856 4 O -0.007359 0.007484 5 H 0.000217 -0.000238 6 C 0.003368 0.000982 7 H 0.000428 -0.000543 8 H 0.007565 -0.002532 9 H -0.003276 0.013421 10 H 0.010211 -0.010324 11 H 0.007575 -0.004060 12 H -0.005987 -0.002022 13 H 0.592275 -0.048587 14 H -0.048587 0.647299 Mulliken charges: 1 1 N -0.350204 2 C -0.129454 3 C -0.053393 4 O -0.444049 5 H 0.286464 6 C -0.228999 7 H 0.114054 8 H 0.117241 9 H 0.099987 10 H 0.193418 11 H 0.085559 12 H 0.107836 13 H 0.111395 14 H 0.090147 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.156786 2 C 0.072087 3 C 0.140002 4 O -0.157585 6 C 0.102283 Electronic spatial extent (au): = 553.3760 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.3491 Y= 1.4218 Z= 0.9015 Tot= 2.8901 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.7436 YY= -32.9849 ZZ= -31.4776 XY= -3.3127 XZ= -0.4820 YZ= -0.4050 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0082 YY= 0.7504 ZZ= 2.2578 XY= -3.3127 XZ= -0.4820 YZ= -0.4050 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.8978 YYY= -5.3040 ZZZ= 2.9624 XYY= -1.5988 XXY= 5.6096 XXZ= 2.5615 XZZ= 0.9920 YZZ= -0.8501 YYZ= 0.1893 XYZ= 1.3167 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -558.5041 YYYY= -124.4147 ZZZZ= -67.8426 XXXY= -22.3119 XXXZ= 2.2802 YYYX= 5.9670 YYYZ= 0.8409 ZZZX= 2.3561 ZZZY= -0.2008 XXYY= -112.8637 XXZZ= -101.2680 YYZZ= -35.2115 XXYZ= -3.4251 YYXZ= 1.9954 ZZXY= -1.4032 N-N= 1.919742228236D+02 E-N=-9.670643835412D+02 KE= 2.487421730714D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.112390 29.130004 2 O -14.313952 22.053610 3 O -10.214394 15.959418 4 O -10.199310 15.957292 5 O -10.195939 15.957001 6 O -1.017224 2.510223 7 O -0.914974 1.815736 8 O -0.745402 1.564085 9 O -0.669171 1.513770 10 O -0.616718 1.456558 11 O -0.514450 1.425037 12 O -0.487048 1.260138 13 O -0.467062 1.197608 14 O -0.459850 1.477567 15 O -0.417208 1.236725 16 O -0.408087 1.412530 17 O -0.380058 1.430640 18 O -0.375298 1.297294 19 O -0.330209 1.914623 20 O -0.274015 2.119494 21 O -0.245968 1.681733 22 V -0.002546 0.403798 23 V 0.016428 0.342910 24 V 0.019161 0.318551 25 V 0.027547 0.372407 26 V 0.044565 0.332572 27 V 0.056535 0.319444 28 V 0.060621 0.324523 29 V 0.071301 0.360013 30 V 0.079676 0.352061 31 V 0.085665 0.342358 32 V 0.107144 0.438060 33 V 0.120152 0.498335 34 V 0.129847 0.511342 35 V 0.145660 0.752047 36 V 0.164403 0.878036 37 V 0.170965 0.765197 38 V 0.177566 0.853531 39 V 0.187341 0.741073 40 V 0.192665 0.845917 41 V 0.198546 0.698058 42 V 0.210627 0.796507 43 V 0.223516 1.138289 44 V 0.224262 1.122505 45 V 0.236297 1.167369 46 V 0.245155 0.993863 47 V 0.250219 0.903618 48 V 0.252777 0.990667 49 V 0.258287 0.927556 50 V 0.268960 0.895567 51 V 0.280206 1.115882 52 V 0.295201 0.840910 53 V 0.322884 0.731031 54 V 0.336627 1.003620 55 V 0.414017 0.954217 56 V 0.421550 0.910172 57 V 0.437702 1.022869 58 V 0.474944 1.664081 59 V 0.486845 1.190568 60 V 0.508185 1.521498 61 V 0.509964 1.795357 62 V 0.531217 1.485414 63 V 0.557314 1.500096 64 V 0.564552 1.688391 65 V 0.586492 1.705583 66 V 0.601490 1.669376 67 V 0.620999 1.811817 68 V 0.644100 1.668894 69 V 0.653510 1.772030 70 V 0.661942 1.704182 71 V 0.665949 1.620148 72 V 0.698393 1.733970 73 V 0.712538 1.895124 74 V 0.735283 1.784559 75 V 0.754533 1.530131 76 V 0.762276 1.784264 77 V 0.768495 1.768352 78 V 0.825944 1.889466 79 V 0.864998 1.761280 80 V 0.902982 1.705152 81 V 0.915690 1.731063 82 V 0.974649 1.805504 83 V 1.002479 1.878220 84 V 1.008697 1.728290 85 V 1.030614 1.948973 86 V 1.041879 1.747522 87 V 1.069531 1.869220 88 V 1.087913 2.072236 89 V 1.120991 2.353067 90 V 1.144729 1.873995 91 V 1.171348 2.331391 92 V 1.219980 2.098305 93 V 1.245763 2.395517 94 V 1.259788 2.229882 95 V 1.288093 2.235870 96 V 1.320823 2.298700 97 V 1.347317 2.599217 98 V 1.380706 2.410773 99 V 1.424379 2.341108 100 V 1.440961 2.549914 101 V 1.456607 2.224673 102 V 1.499707 2.445941 103 V 1.526106 2.853375 104 V 1.597848 3.004117 105 V 1.649764 2.741649 106 V 1.677674 2.552146 107 V 1.728830 2.582687 108 V 1.762905 2.594133 109 V 1.775196 2.734767 110 V 1.807167 2.721606 111 V 1.823630 2.725689 112 V 1.860841 2.847539 113 V 1.880206 2.858095 114 V 1.907095 2.857384 115 V 1.943283 2.730129 116 V 1.982249 2.835211 117 V 2.021319 2.934036 118 V 2.091038 3.067965 119 V 2.159609 3.593117 120 V 2.165307 3.803410 121 V 2.191934 3.862930 122 V 2.223675 3.750445 123 V 2.232588 3.764223 124 V 2.260544 3.627437 125 V 2.289121 4.067781 126 V 2.298463 3.919797 127 V 2.329788 4.055675 128 V 2.358608 3.855729 129 V 2.375979 3.313453 130 V 2.446516 3.424744 131 V 2.453908 3.463174 132 V 2.527277 3.797928 133 V 2.530974 3.693325 134 V 2.634995 3.938886 135 V 2.670029 4.045589 136 V 2.687340 4.170957 137 V 2.690017 4.082301 138 V 2.698829 4.247460 139 V 2.741105 4.270140 140 V 2.789112 4.158571 141 V 2.812647 4.601924 142 V 2.859414 4.627856 143 V 2.927119 4.642231 144 V 2.997489 4.867421 145 V 3.109661 5.964419 146 V 3.185303 5.921647 147 V 3.257720 5.725253 148 V 3.308178 5.494890 149 V 3.330801 5.924600 150 V 3.340379 5.952904 151 V 3.355327 5.823158 152 V 3.372453 5.657781 153 V 3.395896 5.669089 154 V 3.464391 5.801596 155 V 3.486746 5.752617 156 V 3.521343 5.692479 157 V 3.549368 5.514833 158 V 3.574937 6.148536 159 V 3.592062 5.728692 160 V 3.635281 6.099159 161 V 3.678989 6.020866 162 V 3.797728 6.528060 163 V 3.927469 6.317649 164 V 4.158519 7.661023 165 V 4.183357 6.577179 166 V 4.217928 6.445564 167 V 4.231427 6.488981 168 V 4.246864 6.514190 169 V 4.473588 7.250300 170 V 4.897537 9.202601 171 V 4.979758 9.232329 172 V 5.054074 11.510745 173 V 5.109585 7.769026 174 V 5.167435 7.659697 175 V 5.202544 7.744037 176 V 5.321290 7.853774 177 V 5.407603 8.486539 178 V 5.463400 11.157333 179 V 5.763581 12.052507 180 V 6.896240 10.286929 181 V 7.020581 10.408326 182 V 7.060079 10.438079 183 V 7.172405 10.565791 184 V 7.337972 10.786364 185 V 23.899592 60.312372 186 V 23.942157 60.361913 187 V 24.067098 60.423517 188 V 35.580610 89.012225 189 V 49.964174 123.702626 Total kinetic energy from orbitals= 2.487421730714D+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: C3H9ON 2-methylaminoethanol conformer 3 Storage needed: 108039 in NPA, 143674 in NBO ( 104856480 available) GSVD: LWork= 9737 too small for GESVD, short by 41223 words or 41223 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99947 -14.14999 2 N 1 S Val( 2S) 1.35029 -0.56048 3 N 1 S Ryd( 3S) 0.00492 0.88442 4 N 1 S Ryd( 4S) 0.00035 1.29569 5 N 1 S Ryd( 5S) 0.00000 35.01284 6 N 1 px Val( 2p) 1.31126 -0.20874 7 N 1 px Ryd( 4p) 0.00386 0.77913 8 N 1 px Ryd( 3p) 0.00054 0.76491 9 N 1 px Ryd( 5p) 0.00006 4.26083 10 N 1 py Val( 2p) 1.68175 -0.23141 11 N 1 py Ryd( 3p) 0.00669 0.57503 12 N 1 py Ryd( 4p) 0.00072 0.64122 13 N 1 py Ryd( 5p) 0.00004 3.97411 14 N 1 pz Val( 2p) 1.33041 -0.19530 15 N 1 pz Ryd( 4p) 0.00236 0.66083 16 N 1 pz Ryd( 3p) 0.00031 0.57412 17 N 1 pz Ryd( 5p) 0.00003 4.32108 18 N 1 dxy Ryd( 3d) 0.00266 1.42377 19 N 1 dxy Ryd( 4d) 0.00016 4.99031 20 N 1 dxz Ryd( 3d) 0.00076 1.44622 21 N 1 dxz Ryd( 4d) 0.00013 4.99825 22 N 1 dyz Ryd( 3d) 0.00253 1.36107 23 N 1 dyz Ryd( 4d) 0.00007 4.91662 24 N 1 dx2y2 Ryd( 3d) 0.00292 1.52882 25 N 1 dx2y2 Ryd( 4d) 0.00010 5.06013 26 N 1 dz2 Ryd( 3d) 0.00221 1.53936 27 N 1 dz2 Ryd( 4d) 0.00015 5.07492 28 C 2 S Cor( 1S) 1.99931 -10.06491 29 C 2 S Val( 2S) 1.01690 -0.24027 30 C 2 S Ryd( 3S) 0.00426 0.78195 31 C 2 S Ryd( 4S) 0.00066 0.80504 32 C 2 S Ryd( 5S) 0.00000 23.22862 33 C 2 px Val( 2p) 0.98915 -0.09098 34 C 2 px Ryd( 4p) 0.00185 0.70416 35 C 2 px Ryd( 3p) 0.00076 0.38443 36 C 2 px Ryd( 5p) 0.00015 3.00302 37 C 2 py Val( 2p) 1.04976 -0.08592 38 C 2 py Ryd( 4p) 0.00325 0.64090 39 C 2 py Ryd( 3p) 0.00024 0.28114 40 C 2 py Ryd( 5p) 0.00017 3.14526 41 C 2 pz Val( 2p) 1.13008 -0.09762 42 C 2 pz Ryd( 4p) 0.00144 0.58354 43 C 2 pz Ryd( 3p) 0.00027 0.28126 44 C 2 pz Ryd( 5p) 0.00007 3.13581 45 C 2 dxy Ryd( 3d) 0.00116 1.83140 46 C 2 dxy Ryd( 4d) 0.00021 3.06090 47 C 2 dxz Ryd( 3d) 0.00072 1.75944 48 C 2 dxz Ryd( 4d) 0.00017 2.84001 49 C 2 dyz Ryd( 3d) 0.00099 1.77455 50 C 2 dyz Ryd( 4d) 0.00027 2.91167 51 C 2 dx2y2 Ryd( 3d) 0.00101 1.92528 52 C 2 dx2y2 Ryd( 4d) 0.00033 3.08132 53 C 2 dz2 Ryd( 3d) 0.00150 1.90277 54 C 2 dz2 Ryd( 4d) 0.00007 3.09374 55 C 3 S Cor( 1S) 1.99925 -10.08999 56 C 3 S Val( 2S) 1.00543 -0.24157 57 C 3 S Ryd( 4S) 0.00454 0.76002 58 C 3 S Ryd( 3S) 0.00074 0.70364 59 C 3 S Ryd( 5S) 0.00001 23.18579 60 C 3 px Val( 2p) 1.04478 -0.08684 61 C 3 px Ryd( 4p) 0.00398 0.76101 62 C 3 px Ryd( 3p) 0.00070 0.30813 63 C 3 px Ryd( 5p) 0.00014 2.72660 64 C 3 py Val( 2p) 0.82135 -0.07565 65 C 3 py Ryd( 4p) 0.00475 0.69053 66 C 3 py Ryd( 3p) 0.00044 0.32486 67 C 3 py Ryd( 5p) 0.00018 2.95384 68 C 3 pz Val( 2p) 1.13115 -0.09005 69 C 3 pz Ryd( 4p) 0.00210 0.73772 70 C 3 pz Ryd( 3p) 0.00016 0.29440 71 C 3 pz Ryd( 5p) 0.00020 2.90304 72 C 3 dxy Ryd( 3d) 0.00142 1.81186 73 C 3 dxy Ryd( 4d) 0.00039 2.93890 74 C 3 dxz Ryd( 3d) 0.00052 1.76743 75 C 3 dxz Ryd( 4d) 0.00028 2.80978 76 C 3 dyz Ryd( 3d) 0.00182 1.73943 77 C 3 dyz Ryd( 4d) 0.00011 2.79452 78 C 3 dx2y2 Ryd( 3d) 0.00164 1.96748 79 C 3 dx2y2 Ryd( 4d) 0.00028 3.04423 80 C 3 dz2 Ryd( 3d) 0.00161 1.90910 81 C 3 dz2 Ryd( 4d) 0.00010 3.04022 82 O 4 S Cor( 1S) 1.99980 -18.90822 83 O 4 S Val( 2S) 1.68219 -0.88801 84 O 4 S Ryd( 3S) 0.00107 0.88223 85 O 4 S Ryd( 4S) 0.00015 2.28632 86 O 4 S Ryd( 5S) 0.00000 49.43300 87 O 4 px Val( 2p) 1.71859 -0.28652 88 O 4 px Ryd( 3p) 0.00192 0.62048 89 O 4 px Ryd( 4p) 0.00029 0.96490 90 O 4 px Ryd( 5p) 0.00003 5.22971 91 O 4 py Val( 2p) 1.42280 -0.27044 92 O 4 py Ryd( 3p) 0.00281 0.57351 93 O 4 py Ryd( 4p) 0.00030 0.85345 94 O 4 py Ryd( 5p) 0.00002 5.21425 95 O 4 pz Val( 2p) 1.90776 -0.28855 96 O 4 pz Ryd( 3p) 0.00286 0.52666 97 O 4 pz Ryd( 4p) 0.00019 0.91974 98 O 4 pz Ryd( 5p) 0.00002 4.97760 99 O 4 dxy Ryd( 3d) 0.00132 2.42796 100 O 4 dxy Ryd( 4d) 0.00007 7.11172 101 O 4 dxz Ryd( 3d) 0.00172 2.00150 102 O 4 dxz Ryd( 4d) 0.00003 6.79914 103 O 4 dyz Ryd( 3d) 0.00045 2.13928 104 O 4 dyz Ryd( 4d) 0.00002 6.96139 105 O 4 dx2y2 Ryd( 3d) 0.00102 2.30690 106 O 4 dx2y2 Ryd( 4d) 0.00003 7.12169 107 O 4 dz2 Ryd( 3d) 0.00126 2.12111 108 O 4 dz2 Ryd( 4d) 0.00001 6.88776 109 H 5 S Val( 1S) 0.52309 0.13543 110 H 5 S Ryd( 2S) 0.00234 0.93243 111 H 5 S Ryd( 3S) 0.00046 1.97263 112 H 5 px Ryd( 2p) 0.00101 2.31557 113 H 5 py Ryd( 2p) 0.00055 2.32378 114 H 5 pz Ryd( 2p) 0.00135 1.75947 115 C 6 S Cor( 1S) 1.99939 -10.06196 116 C 6 S Val( 2S) 1.06837 -0.25610 117 C 6 S Ryd( 4S) 0.00208 0.80939 118 C 6 S Ryd( 3S) 0.00045 0.63449 119 C 6 S Ryd( 5S) 0.00000 23.31459 120 C 6 px Val( 2p) 0.92313 -0.07833 121 C 6 px Ryd( 4p) 0.00275 0.57081 122 C 6 px Ryd( 3p) 0.00034 0.22327 123 C 6 px Ryd( 5p) 0.00008 2.99694 124 C 6 py Val( 2p) 1.18944 -0.09982 125 C 6 py Ryd( 4p) 0.00192 0.59696 126 C 6 py Ryd( 3p) 0.00016 0.23838 127 C 6 py Ryd( 5p) 0.00005 3.04075 128 C 6 pz Val( 2p) 1.16170 -0.10236 129 C 6 pz Ryd( 4p) 0.00157 0.53662 130 C 6 pz Ryd( 3p) 0.00008 0.23967 131 C 6 pz Ryd( 5p) 0.00004 3.05991 132 C 6 dxy Ryd( 4d) 0.00109 2.81739 133 C 6 dxy Ryd( 3d) 0.00004 2.26797 134 C 6 dxz Ryd( 4d) 0.00059 2.75169 135 C 6 dxz Ryd( 3d) 0.00008 2.35567 136 C 6 dyz Ryd( 4d) 0.00034 2.70404 137 C 6 dyz Ryd( 3d) 0.00008 2.35294 138 C 6 dx2y2 Ryd( 4d) 0.00067 2.75133 139 C 6 dx2y2 Ryd( 3d) 0.00006 2.47598 140 C 6 dz2 Ryd( 4d) 0.00084 2.84482 141 C 6 dz2 Ryd( 3d) 0.00005 2.28310 142 H 7 S Val( 1S) 0.80609 0.02042 143 H 7 S Ryd( 2S) 0.00042 0.57025 144 H 7 S Ryd( 3S) 0.00010 2.16297 145 H 7 px Ryd( 2p) 0.00018 2.18726 146 H 7 py Ryd( 2p) 0.00028 2.25334 147 H 7 pz Ryd( 2p) 0.00021 2.04113 148 H 8 S Val( 1S) 0.81200 0.01944 149 H 8 S Ryd( 2S) 0.00091 0.64960 150 H 8 S Ryd( 3S) 0.00013 2.11358 151 H 8 px Ryd( 2p) 0.00011 1.86501 152 H 8 py Ryd( 2p) 0.00014 1.90444 153 H 8 pz Ryd( 2p) 0.00043 2.74184 154 H 9 S Val( 1S) 0.83695 0.00804 155 H 9 S Ryd( 2S) 0.00199 0.57526 156 H 9 S Ryd( 3S) 0.00010 2.20017 157 H 9 px Ryd( 2p) 0.00018 2.10110 158 H 9 py Ryd( 2p) 0.00049 2.53806 159 H 9 pz Ryd( 2p) 0.00009 1.83305 160 H 10 S Val( 1S) 0.64799 0.07422 161 H 10 S Ryd( 2S) 0.00124 0.73729 162 H 10 S Ryd( 3S) 0.00022 2.29335 163 H 10 px Ryd( 2p) 0.00029 2.13523 164 H 10 py Ryd( 2p) 0.00046 2.04192 165 H 10 pz Ryd( 2p) 0.00031 2.83258 166 H 11 S Val( 1S) 0.85172 0.00222 167 H 11 S Ryd( 2S) 0.00204 0.64366 168 H 11 S Ryd( 3S) 0.00013 2.18247 169 H 11 px Ryd( 2p) 0.00017 2.09367 170 H 11 py Ryd( 2p) 0.00007 2.07074 171 H 11 pz Ryd( 2p) 0.00037 2.81707 172 H 12 S Val( 1S) 0.82095 0.01683 173 H 12 S Ryd( 2S) 0.00090 0.57894 174 H 12 S Ryd( 3S) 0.00010 2.22569 175 H 12 px Ryd( 2p) 0.00025 2.43053 176 H 12 py Ryd( 2p) 0.00020 2.44809 177 H 12 pz Ryd( 2p) 0.00016 2.19315 178 H 13 S Val( 1S) 0.80807 0.02231 179 H 13 S Ryd( 2S) 0.00177 0.82898 180 H 13 S Ryd( 3S) 0.00015 2.01327 181 H 13 px Ryd( 2p) 0.00012 2.18218 182 H 13 py Ryd( 2p) 0.00008 2.14080 183 H 13 pz Ryd( 2p) 0.00037 2.88329 184 H 14 S Val( 1S) 0.82965 0.00900 185 H 14 S Ryd( 2S) 0.00210 0.71657 186 H 14 S Ryd( 3S) 0.00014 2.12272 187 H 14 px Ryd( 2p) 0.00018 2.22144 188 H 14 py Ryd( 2p) 0.00035 2.80959 189 H 14 pz Ryd( 2p) 0.00012 2.12787 WARNING: Population inversion found on atom N 1 Population inversion found on atom C 2 Population inversion found on atom C 3 Population inversion found on atom C 6 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.70473 1.99947 5.67371 0.03155 7.70473 C 2 -0.20473 1.99931 4.18588 0.01954 6.20473 C 3 -0.02807 1.99925 4.00271 0.02610 6.02807 O 4 -0.74673 1.99980 6.73133 0.01560 8.74673 H 5 0.47118 0.00000 0.52309 0.00573 0.52882 C 6 -0.35541 1.99939 4.34265 0.01337 6.35541 H 7 0.19271 0.00000 0.80609 0.00120 0.80729 H 8 0.18628 0.00000 0.81200 0.00171 0.81372 H 9 0.16019 0.00000 0.83695 0.00286 0.83981 H 10 0.34949 0.00000 0.64799 0.00253 0.65051 H 11 0.14549 0.00000 0.85172 0.00279 0.85451 H 12 0.17742 0.00000 0.82095 0.00162 0.82258 H 13 0.18944 0.00000 0.80807 0.00249 0.81056 H 14 0.16746 0.00000 0.82965 0.00289 0.83254 ======================================================================= * Total * 0.00000 9.99723 31.87280 0.12997 42.00000 Natural Population -------------------------------------------------------- Core 9.99723 ( 99.9723% of 10) Valence 31.87280 ( 99.6025% of 32) Natural Minimal Basis 41.87003 ( 99.6905% of 42) Natural Rydberg Basis 0.12997 ( 0.3095% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.35)2p( 4.32)3p( 0.01)3d( 0.01)4p( 0.01) C 2 [core]2S( 1.02)2p( 3.17)3d( 0.01)4p( 0.01) C 3 [core]2S( 1.01)2p( 3.00)3d( 0.01)4p( 0.01) O 4 [core]2S( 1.68)2p( 5.05)3p( 0.01)3d( 0.01) H 5 1S( 0.52) C 6 [core]2S( 1.07)2p( 3.27)4p( 0.01) H 7 1S( 0.81) H 8 1S( 0.81) H 9 1S( 0.84) H 10 1S( 0.65) H 11 1S( 0.85) H 12 1S( 0.82) H 13 1S( 0.81) H 14 1S( 0.83) 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 41.69031 0.30969 5 13 0 3 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99722 ( 99.972% of 10) Valence Lewis 31.69309 ( 99.041% of 32) ================== ============================ Total Lewis 41.69031 ( 99.263% of 42) ----------------------------------------------------- Valence non-Lewis 0.24227 ( 0.577% of 42) Rydberg non-Lewis 0.06742 ( 0.161% of 42) ================== ============================ Total non-Lewis 0.30969 ( 0.737% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98940) BD ( 1) N 1 - C 2 ( 60.59%) 0.7784* N 1 s( 30.78%)p 2.24( 69.05%)d 0.01( 0.17%) 0.0000 0.5546 0.0154 -0.0017 0.0000 -0.5060 0.0203 0.0105 -0.0027 0.5642 -0.0089 -0.0112 -0.0001 -0.3396 0.0084 0.0002 -0.0018 -0.0290 -0.0016 0.0020 0.0033 -0.0244 0.0003 -0.0143 -0.0014 -0.0078 -0.0018 ( 39.41%) 0.6278* C 2 s( 24.38%)p 3.10( 75.48%)d 0.01( 0.14%) 0.0001 0.4927 -0.0306 0.0106 0.0002 0.5373 -0.0210 -0.0059 0.0005 -0.5713 0.0228 0.0014 0.0009 0.3720 -0.0160 0.0012 0.0029 -0.0253 -0.0035 0.0131 0.0037 -0.0215 0.0008 -0.0034 -0.0026 -0.0078 -0.0015 2. (1.99201) BD ( 1) N 1 - C 6 ( 60.85%) 0.7801* N 1 s( 30.67%)p 2.25( 69.12%)d 0.01( 0.21%) -0.0000 0.5530 0.0288 0.0013 -0.0000 0.7791 -0.0215 -0.0094 -0.0029 -0.0166 0.0230 -0.0065 -0.0009 -0.2877 0.0020 0.0022 -0.0010 0.0138 0.0008 -0.0185 -0.0018 -0.0125 0.0023 0.0362 0.0010 -0.0083 -0.0025 ( 39.15%) 0.6257* C 6 s( 26.06%)p 2.83( 73.86%)d 0.00( 0.08%) 0.0002 0.5087 0.0428 0.0028 -0.0001 -0.7993 0.0399 0.0087 0.0022 0.0096 0.0166 -0.0056 -0.0014 0.3113 -0.0256 -0.0005 0.0030 0.0015 0.0010 -0.0158 0.0012 -0.0014 -0.0009 0.0218 -0.0022 -0.0080 0.0025 3. (1.98124) BD ( 1) N 1 - H 10 ( 67.86%) 0.8238* N 1 s( 21.44%)p 3.65( 78.32%)d 0.01( 0.24%) -0.0002 0.4629 -0.0133 0.0039 -0.0002 -0.0002 0.0032 -0.0000 0.0001 0.0776 0.0150 0.0008 -0.0023 0.8810 -0.0253 0.0064 -0.0002 -0.0059 0.0028 0.0122 -0.0016 0.0312 -0.0013 0.0023 -0.0022 0.0344 0.0064 ( 32.14%) 0.5669* H 10 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0046 0.0007 -0.0022 -0.0046 -0.0182 4. (1.98706) BD ( 1) C 2 - C 3 ( 50.91%) 0.7135* C 2 s( 28.34%)p 2.53( 71.57%)d 0.00( 0.09%) 0.0000 0.5319 -0.0222 -0.0023 0.0001 -0.8007 0.0066 0.0106 0.0021 -0.1440 -0.0083 0.0027 -0.0002 0.2314 0.0047 -0.0056 0.0006 0.0118 -0.0006 -0.0155 0.0020 -0.0053 0.0030 0.0191 0.0013 -0.0109 0.0017 ( 49.09%) 0.7007* C 3 s( 30.13%)p 2.32( 69.76%)d 0.00( 0.11%) 0.0002 0.5488 -0.0115 -0.0065 0.0002 0.7906 -0.0002 -0.0132 -0.0015 0.1416 -0.0193 -0.0033 -0.0013 -0.2280 0.0013 -0.0000 -0.0030 0.0042 0.0012 -0.0123 -0.0003 -0.0052 0.0014 0.0273 -0.0029 -0.0108 -0.0000 5. (1.97927) BD ( 1) C 2 - H 13 ( 59.75%) 0.7730* C 2 s( 23.30%)p 3.29( 76.59%)d 0.00( 0.11%) 0.0000 -0.4822 -0.0215 0.0007 0.0001 -0.0821 -0.0011 0.0008 0.0008 0.0744 0.0103 0.0016 0.0009 0.8679 0.0135 0.0025 0.0015 -0.0043 0.0018 0.0081 -0.0023 -0.0118 0.0037 -0.0041 0.0034 -0.0286 -0.0039 ( 40.25%) 0.6344* H 13 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0037 0.0003 -0.0000 -0.0001 -0.0191 6. (1.98374) BD ( 1) C 2 - H 14 ( 59.08%) 0.7686* C 2 s( 24.19%)p 3.13( 75.71%)d 0.00( 0.10%) -0.0001 0.4914 0.0207 -0.0029 -0.0001 0.2473 0.0028 0.0033 0.0003 0.8024 0.0113 0.0071 0.0001 0.2277 0.0123 0.0004 0.0013 0.0147 0.0000 -0.0009 0.0026 0.0167 -0.0017 -0.0175 -0.0054 -0.0112 -0.0004 ( 40.92%) 0.6397* H 14 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0058 -0.0002 -0.0057 -0.0185 -0.0024 7. (1.99511) BD ( 1) C 3 - O 4 ( 33.71%) 0.5806* C 3 s( 22.38%)p 3.46( 77.42%)d 0.01( 0.20%) 0.0000 0.4694 -0.0589 0.0056 -0.0013 -0.2409 0.0425 -0.0023 -0.0000 -0.8157 0.0451 0.0083 0.0078 -0.2158 0.0135 0.0008 0.0021 0.0030 0.0183 0.0028 0.0042 0.0154 0.0086 -0.0276 -0.0115 -0.0194 -0.0028 ( 66.29%) 0.8142* O 4 s( 29.45%)p 2.39( 70.42%)d 0.00( 0.12%) 0.0000 0.5424 0.0193 0.0012 0.0000 0.2281 0.0102 -0.0106 -0.0021 0.7720 -0.0127 -0.0085 0.0007 0.2360 -0.0000 -0.0034 -0.0009 0.0204 0.0016 0.0137 -0.0021 0.0157 0.0006 -0.0104 -0.0023 -0.0162 0.0017 8. (1.98577) BD ( 1) C 3 - H 11 ( 58.07%) 0.7620* C 3 s( 23.81%)p 3.20( 76.09%)d 0.00( 0.10%) -0.0000 0.4871 0.0280 0.0010 0.0001 -0.1033 0.0111 -0.0031 0.0005 0.0808 -0.0015 -0.0019 -0.0002 0.8621 0.0160 0.0044 0.0039 -0.0025 -0.0009 0.0011 -0.0049 0.0077 -0.0019 0.0044 -0.0026 0.0297 0.0043 ( 41.93%) 0.6475* H 11 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0056 -0.0002 0.0053 -0.0019 -0.0184 9. (1.98120) BD ( 1) C 3 - H 12 ( 59.10%) 0.7688* C 3 s( 24.00%)p 3.16( 75.90%)d 0.00( 0.09%) -0.0001 0.4896 0.0177 0.0029 0.0004 -0.5508 -0.0072 -0.0083 -0.0013 0.5475 0.0193 0.0000 0.0028 -0.3940 -0.0133 -0.0037 -0.0024 -0.0200 -0.0031 0.0099 0.0059 -0.0198 0.0008 0.0005 -0.0009 -0.0009 -0.0028 ( 40.90%) 0.6395* H 12 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0019 -0.0001 0.0132 -0.0118 0.0076 10. (1.98933) BD ( 1) O 4 - H 5 ( 74.24%) 0.8616* O 4 s( 21.45%)p 3.66( 78.46%)d 0.00( 0.09%) 0.0001 -0.4631 -0.0039 -0.0049 0.0002 -0.6639 0.0135 0.0028 0.0022 0.5659 -0.0397 0.0056 0.0021 -0.1475 -0.0030 0.0010 0.0011 0.0149 0.0058 -0.0146 0.0003 0.0026 0.0027 -0.0145 -0.0028 0.0154 -0.0000 ( 25.76%) 0.5075* H 5 s( 99.85%)p 0.00( 0.15%) -0.9992 -0.0094 -0.0005 0.0320 -0.0200 0.0064 11. (1.99039) BD ( 1) C 6 - H 7 ( 59.70%) 0.7726* C 6 s( 24.36%)p 3.10( 75.58%)d 0.00( 0.05%) -0.0001 0.4935 -0.0052 0.0005 0.0001 0.4734 0.0020 0.0038 -0.0008 -0.5886 -0.0108 -0.0025 -0.0003 0.4300 0.0140 0.0003 0.0006 -0.0149 0.0008 0.0115 -0.0005 -0.0120 0.0038 -0.0045 0.0013 -0.0019 0.0001 ( 40.30%) 0.6349* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0005 -0.0000 -0.0127 0.0154 -0.0095 12. (1.99059) BD ( 1) C 6 - H 8 ( 59.56%) 0.7718* C 6 s( 24.51%)p 3.08( 75.43%)d 0.00( 0.06%) -0.0000 -0.4950 0.0112 0.0005 -0.0001 0.0166 0.0143 -0.0011 0.0003 0.2135 -0.0022 0.0019 0.0009 0.8415 0.0104 -0.0007 0.0014 0.0012 0.0011 -0.0015 0.0014 -0.0088 0.0028 0.0036 0.0019 -0.0211 0.0031 ( 40.44%) 0.6359* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0021 0.0002 0.0008 -0.0060 -0.0211 13. (1.99590) BD ( 1) C 6 - H 9 ( 58.81%) 0.7669* C 6 s( 25.24%)p 2.96( 74.71%)d 0.00( 0.06%) 0.0000 0.5022 -0.0128 -0.0010 -0.0000 0.3629 -0.0119 0.0023 -0.0010 0.7790 0.0132 0.0007 0.0003 0.0908 0.0044 0.0003 0.0006 0.0158 -0.0011 0.0044 0.0021 0.0027 -0.0014 -0.0133 0.0025 -0.0096 0.0029 ( 41.19%) 0.6418* H 9 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0059 -0.0000 -0.0108 -0.0196 -0.0012 14. (1.99947) CR ( 1) N 1 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 0.0002 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 15. (1.99931) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 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 16. (1.99925) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 -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 -0.0000 0.0000 0.0000 -0.0000 17. (1.99980) CR ( 1) O 4 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 18. (1.99938) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 -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 19. (1.91748) LP ( 1) N 1 s( 17.14%)p 4.83( 82.72%)d 0.01( 0.14%) 0.0002 0.4132 -0.0260 -0.0016 0.0002 -0.3635 -0.0199 0.0032 0.0018 -0.8197 -0.0385 -0.0103 -0.0014 -0.1451 -0.0067 -0.0048 0.0002 -0.0243 0.0038 -0.0041 0.0008 -0.0093 0.0006 0.0216 -0.0027 0.0143 -0.0011 20. (1.98039) LP ( 1) O 4 s( 49.09%)p 1.04( 50.87%)d 0.00( 0.04%) -0.0001 0.7005 -0.0123 -0.0027 0.0001 -0.6215 -0.0043 -0.0015 -0.0026 -0.2261 -0.0018 0.0035 -0.0005 -0.2669 -0.0020 -0.0009 -0.0009 -0.0109 0.0007 -0.0103 0.0005 -0.0033 0.0001 -0.0128 0.0009 0.0025 0.0003 21. (1.95420) LP ( 2) O 4 s( 0.01%)p99.99( 99.90%)d 7.51( 0.09%) 0.0000 0.0104 0.0008 -0.0027 -0.0001 0.3448 0.0083 -0.0006 -0.0007 0.1726 0.0038 -0.0005 0.0002 -0.9218 -0.0235 -0.0065 0.0015 0.0068 -0.0005 -0.0218 0.0031 -0.0024 -0.0010 0.0086 -0.0013 -0.0159 0.0013 22. (0.00600) RY*( 1) N 1 s( 29.36%)p 2.31( 67.97%)d 0.09( 2.67%) -0.0000 -0.0041 0.5399 0.0465 0.0013 -0.0263 0.5108 -0.0764 -0.0261 -0.0454 0.6153 -0.1131 0.0242 0.0061 0.1166 0.0607 -0.0156 -0.0694 -0.0666 -0.0250 0.0144 -0.0513 0.0615 0.0829 0.0541 0.0190 -0.0032 23. (0.00196) RY*( 2) N 1 s( 13.97%)p 5.57( 77.83%)d 0.59( 8.20%) 0.0000 -0.0046 0.3736 -0.0087 0.0004 0.0085 0.2904 0.0006 -0.0547 -0.0035 -0.4535 0.0699 0.0183 0.0056 -0.6826 0.0970 -0.0680 0.0214 -0.0223 -0.0503 0.0370 -0.0213 0.0346 0.0312 0.0696 -0.1989 -0.1737 24. (0.00085) RY*( 3) N 1 s( 7.93%)p 8.36( 66.24%)d 3.26( 25.83%) 0.0000 0.0062 -0.1284 0.2504 0.0065 0.0105 0.4465 -0.4276 0.0034 0.0056 -0.2795 0.3627 -0.0328 -0.0103 0.2569 -0.0306 0.0475 -0.1231 0.2528 -0.1333 -0.0706 0.2818 -0.1370 0.1752 -0.0398 0.0514 0.1528 25. (0.00058) RY*( 4) N 1 s( 55.89%)p 0.60( 33.72%)d 0.19( 10.38%) -0.0000 -0.0053 -0.4703 0.5811 0.0010 0.0111 0.0902 -0.0662 0.0307 0.0038 0.3158 -0.0593 -0.0939 -0.0228 -0.4384 0.0767 0.1140 -0.2589 -0.0882 0.0777 0.0314 -0.1237 0.0501 -0.0484 -0.0129 -0.0281 -0.0301 26. (0.00044) RY*( 5) N 1 s( 0.25%)p99.99( 54.08%)d99.99( 45.67%) 0.0000 -0.0213 0.0326 0.0093 -0.0292 0.0303 0.0467 0.1134 0.0797 0.0067 -0.3022 -0.3570 -0.1091 0.0272 0.2856 0.4529 0.0193 -0.5290 0.1577 0.0419 0.1706 -0.2953 -0.0098 0.1333 0.0681 0.0117 -0.1062 27. (0.00026) RY*( 6) N 1 s( 12.98%)p 3.17( 41.20%)d 3.53( 45.81%) -0.0000 -0.0134 0.2572 0.2520 0.0010 -0.0462 -0.4954 -0.1695 0.1076 0.0175 0.1108 0.0999 -0.0684 0.0040 -0.0381 0.3061 -0.0412 0.0869 -0.0562 -0.0468 -0.0560 0.1589 -0.0644 0.5913 -0.1971 -0.1387 -0.0707 28. (0.00022) RY*( 7) N 1 s( 9.30%)p 3.53( 32.82%)d 6.22( 57.88%) -0.0000 0.0107 0.0651 0.2975 -0.0131 0.0132 0.1924 0.4370 -0.0533 -0.0115 -0.1754 0.0072 -0.0776 -0.0077 0.1909 0.1484 0.0411 0.1660 -0.2037 0.5107 -0.4429 0.1568 0.0276 -0.0371 -0.1348 -0.0740 0.0491 29. (0.00013) RY*( 8) N 1 s( 4.91%)p10.16( 49.94%)d 9.19( 45.15%) -0.0000 -0.0045 0.2213 -0.0007 0.0130 0.0132 -0.1331 0.2719 -0.1415 -0.0079 0.0745 0.6089 -0.0349 -0.0082 -0.0628 0.0707 0.0299 -0.3607 0.0064 0.0201 0.1607 -0.1200 -0.1412 -0.2119 -0.3478 0.3002 0.0695 30. (0.00012) RY*( 9) N 1 s( 16.33%)p 1.52( 24.75%)d 3.61( 58.91%) 0.0000 -0.0007 0.1631 0.3697 0.0066 -0.0061 -0.0651 0.3206 -0.0473 0.0005 -0.0370 -0.0258 0.0021 0.0056 0.0434 -0.3519 0.1024 0.1534 0.2951 0.1603 0.4961 0.0058 -0.2253 0.1708 0.3234 -0.0560 0.1380 31. (0.00005) RY*(10) N 1 s( 10.38%)p 4.30( 44.60%)d 4.34( 45.03%) 32. (0.00005) RY*(11) N 1 s( 1.93%)p25.37( 48.90%)d25.51( 49.17%) 33. (0.00004) RY*(12) N 1 s( 6.09%)p 6.37( 38.79%)d 9.06( 55.12%) 34. (0.00000) RY*(13) N 1 s( 0.16%)p99.99( 83.36%)d99.99( 16.48%) 35. (0.00000) RY*(14) N 1 s( 0.44%)p14.70( 6.48%)d99.99( 93.08%) 36. (0.00000) RY*(15) N 1 s( 2.93%)p 4.19( 12.29%)d28.93( 84.78%) 37. (0.00000) RY*(16) N 1 s( 99.80%)p 0.00( 0.14%)d 0.00( 0.06%) 38. (0.00000) RY*(17) N 1 s( 4.14%)p 2.78( 11.51%)d20.37( 84.35%) 39. (0.00000) RY*(18) N 1 s( 0.10%)p28.58( 2.80%)d99.99( 97.10%) 40. (0.00000) RY*(19) N 1 s( 20.07%)p 1.39( 27.96%)d 2.59( 51.97%) 41. (0.00001) RY*(20) N 1 s( 1.20%)p61.88( 74.48%)d20.21( 24.32%) 42. (0.00000) RY*(21) N 1 s( 0.91%)p99.99( 95.33%)d 4.11( 3.75%) 43. (0.00000) RY*(22) N 1 s( 0.89%)p 6.30( 5.60%)d99.99( 93.52%) 44. (0.00452) RY*( 1) C 2 s( 42.50%)p 1.05( 44.72%)d 0.30( 12.78%) -0.0000 0.0074 0.6423 0.1113 0.0043 0.0081 0.2249 -0.0745 -0.0321 -0.0311 -0.5631 -0.0595 0.0281 0.0421 -0.1930 0.1670 -0.0258 0.1684 -0.1040 -0.0944 0.0286 0.1442 -0.1735 -0.0705 -0.0608 0.1254 0.0596 45. (0.00279) RY*( 2) C 2 s( 10.38%)p 7.51( 77.96%)d 1.12( 11.66%) -0.0000 -0.0020 0.2305 -0.2250 -0.0043 -0.0107 0.5598 -0.0320 0.0032 -0.0166 0.6250 -0.0140 0.0558 0.0026 -0.2618 0.0451 0.0157 0.0184 0.1364 -0.0431 -0.0152 0.0473 -0.1068 -0.1587 -0.2306 -0.0428 0.0418 46. (0.00125) RY*( 3) C 2 s( 15.98%)p 3.30( 52.68%)d 1.96( 31.35%) 0.0000 -0.0045 0.2727 0.2922 0.0045 0.0059 -0.1709 0.4784 0.0421 -0.0291 0.1963 -0.0341 0.1555 -0.0071 0.4384 -0.0987 -0.0128 0.2456 -0.0933 -0.2160 -0.0408 0.1175 0.0056 -0.1094 -0.2808 -0.3018 -0.0188 47. (0.00104) RY*( 4) C 2 s( 14.31%)p 4.74( 67.92%)d 1.24( 17.77%) -0.0000 -0.0027 0.2650 0.2690 -0.0231 -0.0336 -0.4938 -0.4553 0.2136 0.0096 0.2273 0.1451 0.1399 -0.0054 -0.2914 0.0212 -0.0592 -0.2574 -0.1011 -0.0347 -0.1160 -0.0373 0.0332 -0.2386 -0.0687 -0.1355 -0.0642 48. (0.00068) RY*( 5) C 2 s( 13.60%)p 3.36( 45.74%)d 2.99( 40.66%) -0.0000 0.0096 0.2722 -0.2470 0.0283 -0.0026 0.1744 -0.3466 -0.0087 -0.0189 -0.0667 0.0083 -0.1337 -0.0068 0.4383 -0.2647 0.1475 0.0695 -0.1533 0.3478 -0.1530 -0.1924 0.3055 -0.2007 0.0686 -0.2140 -0.1127 49. (0.00042) RY*( 6) C 2 s( 21.70%)p 2.30( 49.92%)d 1.31( 28.38%) 0.0000 -0.0047 -0.2577 0.3866 -0.0329 0.0076 0.3738 -0.0351 -0.0440 0.0099 -0.1299 0.4306 0.2760 -0.0180 -0.2030 -0.1531 -0.1126 0.1318 -0.2412 0.1748 0.1446 -0.1195 0.0354 0.0702 -0.0344 -0.3672 0.0184 50. (0.00038) RY*( 7) C 2 s( 8.83%)p 3.61( 31.86%)d 6.72( 59.31%) 0.0000 -0.0009 0.1063 0.2754 0.0334 0.0042 0.0304 -0.0049 0.3786 0.0063 0.1637 0.0279 -0.3454 0.0054 -0.0438 0.1388 0.0787 0.2406 -0.0669 0.2635 -0.2813 -0.1070 0.0894 0.5519 -0.1546 0.1681 0.0770 51. (0.00016) RY*( 8) C 2 s( 23.63%)p 2.78( 65.65%)d 0.45( 10.72%) 0.0000 -0.0004 -0.1433 0.4576 0.0800 -0.0043 0.1294 -0.1891 -0.2917 0.0099 0.0824 -0.5421 -0.2947 -0.0079 -0.0635 -0.0727 0.3490 -0.0774 -0.1562 -0.1110 0.0165 0.0736 -0.0784 -0.0633 0.0781 -0.1856 0.0900 52. (0.00016) RY*( 9) C 2 s( 5.54%)p 6.42( 35.58%)d10.62( 58.88%) -0.0000 0.0017 0.1272 0.1935 -0.0425 0.0005 0.1160 -0.2968 0.1691 -0.0027 0.0290 0.0199 0.0218 0.0037 0.4034 -0.2144 -0.1235 -0.2982 0.3338 0.0110 0.4689 0.0932 -0.2574 0.2812 -0.0699 0.0509 0.0839 53. (0.00011) RY*(10) C 2 s( 7.91%)p 4.54( 35.91%)d 7.10( 56.18%) -0.0000 -0.0017 0.2380 -0.1485 0.0210 -0.0163 -0.2935 0.3051 -0.2470 0.0050 0.0377 0.0118 -0.0879 -0.0044 -0.2363 -0.1271 0.1929 -0.1155 0.0057 0.5667 0.2588 -0.0687 -0.2509 0.0942 -0.0563 -0.2071 0.1941 54. (0.00006) RY*(11) C 2 s( 0.23%)p95.26( 21.70%)d99.99( 78.07%) 55. (0.00000) RY*(12) C 2 s( 4.09%)p17.08( 69.80%)d 6.39( 26.11%) 56. (0.00001) RY*(13) C 2 s( 14.50%)p 2.01( 29.18%)d 3.88( 56.32%) 57. (0.00000) RY*(14) C 2 s( 1.06%)p 9.19( 9.74%)d84.11( 89.20%) 58. (0.00000) RY*(15) C 2 s( 98.77%)p 0.01( 1.01%)d 0.00( 0.22%) 59. (0.00000) RY*(16) C 2 s( 0.63%)p99.99( 77.11%)d35.22( 22.26%) 60. (0.00001) RY*(17) C 2 s( 1.61%)p 2.55( 4.11%)d58.44( 94.28%) 61. (0.00000) RY*(18) C 2 s( 2.67%)p 3.63( 9.68%)d32.87( 87.65%) 62. (0.00001) RY*(19) C 2 s( 2.32%)p35.21( 81.70%)d 6.89( 15.98%) 63. (0.00000) RY*(20) C 2 s( 8.95%)p 1.13( 10.08%)d 9.05( 80.97%) 64. (0.00000) RY*(21) C 2 s( 0.06%)p99.99( 75.42%)d99.99( 24.52%) 65. (0.00000) RY*(22) C 2 s( 0.52%)p 6.08( 3.17%)d99.99( 96.31%) 66. (0.00525) RY*( 1) C 3 s( 9.08%)p 8.22( 74.61%)d 1.80( 16.31%) 0.0000 0.0279 0.2929 -0.0611 -0.0219 -0.0283 -0.6190 -0.0137 0.0705 -0.0701 -0.5069 -0.1081 0.1216 -0.0112 -0.2611 0.0185 -0.0007 0.1502 -0.1067 0.0748 -0.0888 -0.1655 0.0591 0.2517 -0.1313 0.0208 -0.0615 67. (0.00303) RY*( 2) C 3 s( 2.43%)p36.42( 88.33%)d 3.81( 9.24%) 0.0000 0.0011 0.1474 0.0502 -0.0030 -0.0246 0.4200 -0.1141 0.0435 -0.0003 -0.6156 -0.0534 -0.0155 -0.0271 0.5384 -0.1318 0.0358 0.2715 0.0355 -0.0094 -0.1007 0.0116 -0.0337 0.0123 0.0355 0.0673 -0.0006 68. (0.00223) RY*( 3) C 3 s( 20.83%)p 0.97( 20.16%)d 2.83( 59.01%) -0.0000 0.0104 0.3588 0.2814 -0.0181 0.0150 -0.1225 0.2887 -0.0669 -0.0118 0.0884 0.0758 0.0750 -0.0336 0.0844 -0.0465 0.2624 -0.0744 -0.1203 0.2061 -0.1204 0.6103 -0.0805 -0.0430 0.0066 0.3452 0.1141 69. (0.00130) RY*( 4) C 3 s( 6.39%)p 3.37( 21.52%)d11.27( 72.08%) -0.0000 0.0005 0.2093 -0.1414 -0.0124 0.0121 -0.0173 0.2875 -0.0866 -0.0177 -0.1439 0.2138 0.0600 -0.0038 0.2247 -0.0201 -0.0581 -0.6848 0.1386 0.0484 -0.2209 -0.3258 0.0681 -0.1894 -0.1557 -0.0646 0.0799 70. (0.00087) RY*( 5) C 3 s( 17.40%)p 3.52( 61.25%)d 1.23( 21.34%) -0.0000 -0.0030 0.0580 0.4108 0.0440 0.0054 -0.2432 -0.1023 -0.0679 -0.0183 0.3052 -0.4938 -0.1515 -0.0042 0.4043 -0.1159 -0.0334 -0.0890 -0.1806 -0.0732 -0.1492 -0.3335 0.0102 0.1244 0.1087 0.0814 -0.0002 71. (0.00071) RY*( 6) C 3 s( 43.04%)p 0.49( 21.02%)d 0.83( 35.94%) -0.0000 0.0090 -0.2135 0.6201 -0.0144 0.0066 -0.0282 0.3134 -0.1200 0.0210 -0.1857 0.0984 -0.0083 0.0170 -0.1484 0.1724 -0.0095 0.1995 0.1392 0.2335 -0.0974 -0.1705 -0.0710 -0.3135 0.1037 -0.2899 -0.0950 72. (0.00032) RY*( 7) C 3 s( 37.57%)p 1.35( 50.81%)d 0.31( 11.62%) -0.0000 -0.0032 0.5946 0.1393 -0.0517 0.0086 0.3035 -0.2349 -0.4508 -0.0273 0.1426 0.1486 0.0187 -0.0052 -0.3061 -0.0787 0.1188 0.1065 -0.0840 -0.1530 -0.0136 -0.2221 -0.0394 0.0227 -0.0263 -0.1486 -0.0081 73. (0.00017) RY*( 8) C 3 s( 2.16%)p16.26( 35.20%)d28.93( 62.64%) -0.0000 0.0010 0.1455 0.0025 0.0216 0.0044 -0.2200 -0.3309 -0.0352 -0.0011 -0.0235 -0.0904 0.1854 0.0136 0.1352 -0.3077 -0.1914 -0.1540 0.1460 0.2519 0.2759 0.2761 -0.1565 -0.1652 0.2043 -0.5152 0.0813 74. (0.00013) RY*( 9) C 3 s( 5.15%)p10.68( 55.02%)d 7.73( 39.82%) -0.0000 -0.0030 0.1690 -0.1514 0.0069 0.0155 0.3579 -0.0241 0.1563 -0.0072 0.0243 -0.5115 0.0700 -0.0056 -0.2454 0.2300 -0.1289 -0.1125 -0.0952 0.5630 -0.1327 -0.0420 0.0205 -0.1051 0.0565 0.0753 -0.1406 75. (0.00003) RY*(10) C 3 s( 1.36%)p12.80( 17.44%)d59.59( 81.20%) 76. (0.00000) RY*(11) C 3 s( 0.47%)p99.99( 96.22%)d 7.08( 3.31%) 77. (0.00000) RY*(12) C 3 s( 1.18%)p75.12( 88.61%)d 8.65( 10.21%) 78. (0.00000) RY*(13) C 3 s( 98.95%)p 0.00( 0.30%)d 0.01( 0.75%) 79. (0.00001) RY*(14) C 3 s( 6.58%)p 1.42( 9.31%)d12.79( 84.11%) 80. (0.00000) RY*(15) C 3 s( 6.66%)p 5.95( 39.62%)d 8.06( 53.72%) 81. (0.00000) RY*(16) C 3 s( 2.86%)p 2.36( 6.74%)d31.60( 90.40%) 82. (0.00000) RY*(17) C 3 s( 1.61%)p53.52( 86.18%)d 7.58( 12.21%) 83. (0.00000) RY*(18) C 3 s( 1.14%)p 0.38( 0.43%)d86.13( 98.43%) 84. (0.00000) RY*(19) C 3 s( 7.62%)p 0.99( 7.56%)d11.14( 84.82%) 85. (0.00000) RY*(20) C 3 s( 13.02%)p 6.09( 79.38%)d 0.58( 7.60%) 86. (0.00001) RY*(21) C 3 s( 13.90%)p 2.69( 37.41%)d 3.50( 48.68%) 87. (0.00000) RY*(22) C 3 s( 0.25%)p14.46( 3.68%)d99.99( 96.07%) 88. (0.00253) RY*( 1) O 4 s( 1.48%)p63.00( 93.49%)d 3.39( 5.02%) -0.0000 -0.0018 0.1184 -0.0286 0.0000 0.0026 -0.5636 -0.0337 -0.0102 0.0046 -0.1614 0.0052 0.0115 -0.0191 0.7558 -0.1202 0.0615 0.1094 0.0331 0.0104 -0.0129 -0.1443 -0.0428 -0.0005 0.0013 -0.1192 -0.0067 89. (0.00099) RY*( 2) O 4 s( 1.90%)p43.92( 83.40%)d 7.74( 14.70%) 0.0000 -0.0004 0.0010 0.1376 0.0064 0.0040 0.7097 0.0720 0.0390 0.0001 0.0817 -0.0320 -0.0592 -0.0079 0.5553 0.0606 0.0148 -0.2452 -0.0867 -0.0252 -0.0375 -0.1630 -0.0378 -0.1972 -0.0131 -0.0935 -0.0398 90. (0.00055) RY*( 3) O 4 s( 43.70%)p 1.20( 52.33%)d 0.09( 3.98%) -0.0000 -0.0087 0.5715 -0.3321 -0.0012 -0.0139 0.0399 -0.3811 0.0233 0.0037 0.4061 0.4154 -0.0199 -0.0032 -0.0183 -0.1900 0.0370 -0.1365 0.0663 0.0602 -0.0333 0.0016 0.0063 -0.1001 0.0332 0.0229 0.0179 91. (0.00020) RY*( 4) O 4 s( 8.14%)p 8.18( 66.64%)d 3.10( 25.22%) -0.0000 0.0041 0.2258 -0.1725 0.0261 -0.0178 0.0179 0.4162 -0.0770 0.0141 0.4995 -0.2213 0.1984 -0.0065 0.1353 0.3594 -0.0314 0.2605 0.0150 0.0528 0.0108 -0.0532 -0.0198 0.3653 0.0625 0.2014 -0.0085 92. (0.00006) RY*( 5) O 4 s( 1.63%)p34.63( 56.58%)d25.58( 41.79%) 93. (0.00004) RY*( 6) O 4 s( 29.84%)p 1.29( 38.47%)d 1.06( 31.69%) 94. (0.00001) RY*( 7) O 4 s( 90.28%)p 0.09( 8.21%)d 0.02( 1.51%) 95. (0.00000) RY*( 8) O 4 s( 99.91%)p 0.00( 0.05%)d 0.00( 0.03%) 96. (0.00000) RY*( 9) O 4 s( 0.66%)p99.99( 96.88%)d 3.70( 2.46%) 97. (0.00000) RY*(10) O 4 s( 0.07%)p99.99( 99.75%)d 2.30( 0.17%) 98. (0.00000) RY*(11) O 4 s( 7.69%)p10.67( 82.10%)d 1.33( 10.21%) 99. (0.00000) RY*(12) O 4 s( 0.02%)p99.99( 99.66%)d13.37( 0.32%) 100. (0.00000) RY*(13) O 4 s( 6.14%)p 3.79( 23.31%)d11.49( 70.55%) 101. (0.00000) RY*(14) O 4 s( 0.29%)p 5.25( 1.50%)d99.99( 98.21%) 102. (0.00000) RY*(15) O 4 s( 3.82%)p 1.83( 7.00%)d23.33( 89.17%) 103. (0.00000) RY*(16) O 4 s( 0.13%)p 1.36( 0.17%)d99.99( 99.70%) 104. (0.00000) RY*(17) O 4 s( 2.58%)p 5.74( 14.80%)d32.03( 82.62%) 105. (0.00000) RY*(18) O 4 s( 0.11%)p11.35( 1.30%)d99.99( 98.59%) 106. (0.00001) RY*(19) O 4 s( 0.55%)p99.99( 61.24%)d69.24( 38.21%) 107. (0.00000) RY*(20) O 4 s( 0.51%)p 3.29( 1.69%)d99.99( 97.80%) 108. (0.00001) RY*(21) O 4 s( 0.16%)p72.50( 11.28%)d99.99( 88.56%) 109. (0.00000) RY*(22) O 4 s( 0.36%)p 1.37( 0.50%)d99.99( 99.14%) 110. (0.00248) RY*( 1) H 5 s( 95.78%)p 0.04( 4.22%) -0.0143 0.9785 0.0078 -0.0493 0.1903 0.0597 111. (0.00145) RY*( 2) H 5 s( 0.48%)p99.99( 99.52%) -0.0014 -0.0420 0.0552 -0.3412 -0.1642 0.9229 112. (0.00068) RY*( 3) H 5 s( 7.57%)p12.21( 92.43%) 0.0131 -0.1023 0.2550 0.6823 0.5876 0.3369 113. (0.00045) RY*( 4) H 5 s( 92.81%)p 0.08( 7.19%) -0.0060 0.0103 0.9633 -0.2005 -0.0981 -0.1487 114. (0.00001) RY*( 5) H 5 s( 3.51%)p27.47( 96.49%) 115. (0.00294) RY*( 1) C 6 s( 8.43%)p 8.99( 75.74%)d 1.88( 15.84%) -0.0000 0.0034 0.2730 -0.0986 -0.0030 0.0098 0.4942 0.1019 -0.0060 0.0214 -0.5683 0.0072 -0.0655 -0.0236 0.4030 -0.1058 0.0274 -0.3206 -0.0557 0.0842 -0.0358 0.0901 0.1048 0.1037 0.0291 -0.1066 -0.0454 116. (0.00129) RY*( 2) C 6 s( 3.83%)p17.55( 67.21%)d 7.56( 28.96%) 0.0000 -0.0112 0.1660 -0.1017 0.0158 0.0267 0.5437 -0.0113 -0.1404 -0.0116 0.5479 -0.0773 0.0515 -0.0231 0.1353 -0.1172 0.1199 0.3382 0.1105 0.2725 0.1284 -0.1191 -0.0343 0.0784 0.1002 -0.2006 0.0234 117. (0.00109) RY*( 3) C 6 s( 24.74%)p 1.72( 42.59%)d 1.32( 32.67%) -0.0000 0.0113 -0.1464 0.4751 -0.0124 -0.0307 -0.2076 -0.2899 0.1698 -0.0053 -0.2441 0.2182 0.1571 -0.0008 0.3432 -0.1206 -0.0685 0.3200 0.0406 0.2880 0.2061 -0.1106 -0.0046 0.0658 0.0724 -0.2725 -0.0341 118. (0.00050) RY*( 4) C 6 s( 36.52%)p 1.32( 48.20%)d 0.42( 15.27%) 0.0000 -0.0042 0.2687 0.5404 0.0311 0.0294 0.2927 -0.4857 -0.1429 0.0079 0.0724 0.1369 -0.0724 -0.0058 -0.3282 -0.0285 0.0369 -0.2850 -0.1064 -0.0833 0.0552 -0.0362 -0.0847 -0.0791 -0.0890 0.1652 0.0153 119. (0.00015) RY*( 5) C 6 s( 1.48%)p45.69( 67.77%)d20.73( 30.74%) 0.0000 -0.0053 0.0987 0.0667 -0.0250 0.0319 0.2665 0.2178 0.0963 -0.0047 -0.3365 0.1276 0.1073 -0.0099 -0.5546 0.3066 -0.0788 0.4330 0.0467 -0.1281 -0.0291 -0.0252 0.0694 0.1170 -0.0044 -0.2524 -0.1327 120. (0.00008) RY*( 6) C 6 s( 10.85%)p 7.08( 76.82%)d 1.14( 12.33%) 121. (0.00005) RY*( 7) C 6 s( 1.23%)p15.58( 19.16%)d64.77( 79.61%) 122. (0.00001) RY*( 8) C 6 s( 13.13%)p 1.82( 23.92%)d 4.80( 62.96%) 123. (0.00000) RY*( 9) C 6 s( 1.53%)p57.40( 87.91%)d 6.89( 10.55%) 124. (0.00001) RY*(10) C 6 s( 39.05%)p 1.51( 58.78%)d 0.06( 2.17%) 125. (0.00000) RY*(11) C 6 s( 0.33%)p99.99( 93.30%)d19.28( 6.37%) 126. (0.00000) RY*(12) C 6 s( 0.04%)p99.99( 96.12%)d99.99( 3.84%) 127. (0.00000) RY*(13) C 6 s( 4.94%)p15.36( 75.85%)d 3.89( 19.21%) 128. (0.00000) RY*(14) C 6 s( 0.62%)p 3.11( 1.93%)d99.99( 97.45%) 129. (0.00000) RY*(15) C 6 s( 0.35%)p52.20( 18.16%)d99.99( 81.49%) 130. (0.00000) RY*(16) C 6 s( 0.67%)p10.59( 7.10%)d99.99( 92.23%) 131. (0.00000) RY*(17) C 6 s( 0.27%)p 9.09( 2.49%)d99.99( 97.24%) 132. (0.00000) RY*(18) C 6 s( 99.20%)p 0.00( 0.40%)d 0.00( 0.40%) 133. (0.00001) RY*(19) C 6 s( 0.44%)p14.67( 6.52%)d99.99( 93.04%) 134. (0.00000) RY*(20) C 6 s( 46.68%)p 0.54( 25.10%)d 0.60( 28.21%) 135. (0.00000) RY*(21) C 6 s( 4.19%)p 0.24( 1.02%)d22.60( 94.79%) 136. (0.00000) RY*(22) C 6 s( 1.30%)p 3.34( 4.33%)d72.83( 94.37%) 137. (0.00043) RY*( 1) H 7 s( 96.33%)p 0.04( 3.67%) -0.0023 0.9815 -0.0007 -0.1492 0.0584 0.1049 138. (0.00015) RY*( 2) H 7 s( 9.09%)p10.00( 90.91%) -0.0010 0.1168 0.2780 -0.0003 -0.4566 -0.8370 139. (0.00010) RY*( 3) H 7 s( 74.23%)p 0.35( 25.77%) 0.0014 -0.0793 0.8579 -0.3341 -0.1456 0.3534 140. (0.00008) RY*( 4) H 7 s( 18.26%)p 4.48( 81.74%) 141. (0.00003) RY*( 5) H 7 s( 2.13%)p45.92( 97.87%) 142. (0.00092) RY*( 1) H 8 s( 99.23%)p 0.01( 0.77%) -0.0012 0.9962 -0.0023 -0.0756 0.0021 -0.0441 143. (0.00017) RY*( 2) H 8 s( 41.42%)p 1.41( 58.58%) -0.0031 0.0468 0.6419 0.3934 -0.5720 0.3223 144. (0.00011) RY*( 3) H 8 s( 43.51%)p 1.30( 56.49%) -0.0005 -0.0558 0.6573 -0.7202 0.2086 -0.0515 145. (0.00008) RY*( 4) H 8 s( 7.74%)p11.92( 92.26%) 146. (0.00003) RY*( 5) H 8 s( 8.15%)p11.27( 91.85%) 147. (0.00208) RY*( 1) H 9 s( 96.89%)p 0.03( 3.11%) -0.0035 0.9843 -0.0007 -0.0715 0.1535 0.0492 148. (0.00013) RY*( 2) H 9 s( 54.90%)p 0.82( 45.10%) -0.0054 0.0522 0.7391 0.1944 -0.4014 0.5021 149. (0.00010) RY*( 3) H 9 s( 19.16%)p 4.22( 80.84%) -0.0006 -0.1192 0.4211 -0.8133 0.3832 0.0138 150. (0.00008) RY*( 4) H 9 s( 9.15%)p 9.93( 90.85%) 151. (0.00004) RY*( 5) H 9 s( 19.96%)p 4.01( 80.04%) 152. (0.00131) RY*( 1) H 10 s( 94.69%)p 0.06( 5.31%) 0.0068 0.9726 -0.0320 -0.0939 -0.1260 0.1684 153. (0.00061) RY*( 2) H 10 s( 21.53%)p 3.64( 78.47%) 0.0014 0.1845 0.4257 0.3538 0.7875 -0.1985 154. (0.00023) RY*( 3) H 10 s( 1.69%)p58.05( 98.31%) -0.0015 -0.0327 0.1260 -0.9284 0.3448 -0.0473 155. (0.00013) RY*( 4) H 10 s( 76.14%)p 0.31( 23.86%) 0.0034 -0.0781 0.8691 -0.0281 -0.3545 0.3348 156. (0.00003) RY*( 5) H 10 s( 5.98%)p15.72( 94.02%) 157. (0.00207) RY*( 1) H 11 s( 99.96%)p 0.00( 0.04%) -0.0058 0.9998 -0.0004 0.0081 -0.0126 -0.0122 158. (0.00019) RY*( 2) H 11 s( 38.90%)p 1.57( 61.10%) -0.0059 -0.0073 0.6237 0.7746 0.0007 -0.1049 159. (0.00009) RY*( 3) H 11 s( 46.37%)p 1.16( 53.63%) 160. (0.00006) RY*( 4) H 11 s( 14.76%)p 5.78( 85.24%) 161. (0.00006) RY*( 5) H 11 s( 0.05%)p99.99( 99.95%) 162. (0.00092) RY*( 1) H 12 s( 98.21%)p 0.02( 1.79%) 0.0035 0.9910 -0.0055 -0.1330 -0.0027 0.0136 163. (0.00016) RY*( 2) H 12 s( 22.45%)p 3.45( 77.55%) -0.0030 0.0777 0.4674 0.4904 -0.1758 -0.7100 164. (0.00011) RY*( 3) H 12 s( 18.58%)p 4.38( 81.42%) -0.0010 0.0571 0.4272 0.4377 0.6647 0.4252 165. (0.00008) RY*( 4) H 12 s( 53.84%)p 0.86( 46.16%) 166. (0.00003) RY*( 5) H 12 s( 6.95%)p13.38( 93.05%) 167. (0.00180) RY*( 1) H 13 s( 98.97%)p 0.01( 1.03%) -0.0038 0.9948 0.0018 -0.1010 0.0033 0.0081 168. (0.00020) RY*( 2) H 13 s( 65.41%)p 0.53( 34.59%) -0.0027 -0.0440 0.8076 -0.4179 -0.3802 0.1632 169. (0.00008) RY*( 3) H 13 s( 18.40%)p 4.43( 81.60%) 170. (0.00007) RY*( 4) H 13 s( 12.64%)p 6.91( 87.36%) 171. (0.00005) RY*( 5) H 13 s( 4.61%)p20.70( 95.39%) 172. (0.00214) RY*( 1) H 14 s( 99.38%)p 0.01( 0.62%) -0.0060 0.9969 0.0007 0.0434 -0.0293 0.0589 173. (0.00021) RY*( 2) H 14 s( 48.61%)p 1.06( 51.39%) -0.0035 -0.0110 0.6971 -0.5062 -0.1103 0.4954 174. (0.00013) RY*( 3) H 14 s( 9.92%)p 9.08( 90.08%) 0.0002 -0.0657 0.3080 0.8280 -0.3143 0.3412 175. (0.00007) RY*( 4) H 14 s( 23.73%)p 3.21( 76.27%) 176. (0.00004) RY*( 5) H 14 s( 18.39%)p 4.44( 81.61%) 177. (0.01818) BD*( 1) N 1 - C 2 ( 39.41%) 0.6278* N 1 s( 30.78%)p 2.24( 69.05%)d 0.01( 0.17%) -0.0000 -0.5546 -0.0154 0.0017 -0.0000 0.5060 -0.0203 -0.0105 0.0027 -0.5642 0.0089 0.0112 0.0001 0.3396 -0.0084 -0.0002 0.0018 0.0290 0.0016 -0.0020 -0.0033 0.0244 -0.0003 0.0143 0.0014 0.0078 0.0018 ( 60.59%) -0.7784* C 2 s( 24.38%)p 3.10( 75.48%)d 0.01( 0.14%) -0.0001 -0.4927 0.0306 -0.0106 -0.0002 -0.5373 0.0210 0.0059 -0.0005 0.5713 -0.0228 -0.0014 -0.0009 -0.3720 0.0160 -0.0012 -0.0029 0.0253 0.0035 -0.0131 -0.0037 0.0215 -0.0008 0.0034 0.0026 0.0078 0.0015 178. (0.00614) BD*( 1) N 1 - C 6 ( 39.15%) 0.6257* N 1 s( 30.67%)p 2.25( 69.12%)d 0.01( 0.21%) 0.0000 -0.5530 -0.0288 -0.0013 0.0000 -0.7791 0.0215 0.0094 0.0029 0.0166 -0.0230 0.0065 0.0009 0.2877 -0.0020 -0.0022 0.0010 -0.0138 -0.0008 0.0185 0.0018 0.0125 -0.0023 -0.0362 -0.0010 0.0083 0.0025 ( 60.85%) -0.7801* C 6 s( 26.06%)p 2.83( 73.86%)d 0.00( 0.08%) -0.0002 -0.5087 -0.0428 -0.0028 0.0001 0.7993 -0.0399 -0.0087 -0.0022 -0.0096 -0.0166 0.0056 0.0014 -0.3113 0.0256 0.0005 -0.0030 -0.0015 -0.0010 0.0158 -0.0012 0.0014 0.0009 -0.0218 0.0022 0.0080 -0.0025 179. (0.01684) BD*( 1) N 1 - H 10 ( 32.14%) 0.5669* N 1 s( 21.44%)p 3.65( 78.32%)d 0.01( 0.24%) 0.0002 -0.4629 0.0133 -0.0039 0.0002 0.0002 -0.0032 0.0000 -0.0001 -0.0776 -0.0150 -0.0008 0.0023 -0.8810 0.0253 -0.0064 0.0002 0.0059 -0.0028 -0.0122 0.0016 -0.0312 0.0013 -0.0023 0.0022 -0.0344 -0.0064 ( 67.86%) -0.8238* H 10 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0046 -0.0007 0.0022 0.0046 0.0182 180. (0.02442) BD*( 1) C 2 - C 3 ( 49.09%) 0.7007* C 2 s( 28.34%)p 2.53( 71.57%)d 0.00( 0.09%) -0.0000 -0.5319 0.0222 0.0023 -0.0001 0.8007 -0.0066 -0.0106 -0.0021 0.1440 0.0083 -0.0027 0.0002 -0.2314 -0.0047 0.0056 -0.0006 -0.0118 0.0006 0.0155 -0.0020 0.0053 -0.0030 -0.0191 -0.0013 0.0109 -0.0017 ( 50.91%) -0.7135* C 3 s( 30.13%)p 2.32( 69.76%)d 0.00( 0.11%) -0.0002 -0.5488 0.0115 0.0065 -0.0002 -0.7906 0.0002 0.0132 0.0015 -0.1416 0.0193 0.0033 0.0013 0.2280 -0.0013 0.0000 0.0030 -0.0042 -0.0012 0.0123 0.0003 0.0052 -0.0014 -0.0273 0.0029 0.0108 0.0000 181. (0.01968) BD*( 1) C 2 - H 13 ( 40.25%) 0.6344* C 2 s( 23.30%)p 3.29( 76.59%)d 0.00( 0.11%) -0.0000 0.4822 0.0215 -0.0007 -0.0001 0.0821 0.0011 -0.0008 -0.0008 -0.0744 -0.0103 -0.0016 -0.0009 -0.8679 -0.0135 -0.0025 -0.0015 0.0043 -0.0018 -0.0081 0.0023 0.0118 -0.0037 0.0041 -0.0034 0.0286 0.0039 ( 59.75%) -0.7730* H 13 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0037 -0.0003 0.0000 0.0001 0.0191 182. (0.03086) BD*( 1) C 2 - H 14 ( 40.92%) 0.6397* C 2 s( 24.19%)p 3.13( 75.71%)d 0.00( 0.10%) 0.0001 -0.4914 -0.0207 0.0029 0.0001 -0.2473 -0.0028 -0.0033 -0.0003 -0.8024 -0.0113 -0.0071 -0.0001 -0.2277 -0.0123 -0.0004 -0.0013 -0.0147 -0.0000 0.0009 -0.0026 -0.0167 0.0017 0.0175 0.0054 0.0112 0.0004 ( 59.08%) -0.7686* H 14 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0058 0.0002 0.0057 0.0185 0.0024 183. (0.01332) BD*( 1) C 3 - O 4 ( 66.29%) 0.8142* C 3 s( 22.38%)p 3.46( 77.42%)d 0.01( 0.20%) 0.0000 0.4694 -0.0589 0.0056 -0.0013 -0.2409 0.0425 -0.0023 -0.0000 -0.8157 0.0451 0.0083 0.0078 -0.2158 0.0135 0.0008 0.0021 0.0030 0.0183 0.0028 0.0042 0.0154 0.0086 -0.0276 -0.0115 -0.0194 -0.0028 ( 33.71%) -0.5806* O 4 s( 29.45%)p 2.39( 70.42%)d 0.00( 0.12%) 0.0000 0.5424 0.0193 0.0012 0.0000 0.2281 0.0102 -0.0106 -0.0021 0.7720 -0.0127 -0.0085 0.0007 0.2360 -0.0000 -0.0034 -0.0009 0.0204 0.0016 0.0137 -0.0021 0.0157 0.0006 -0.0104 -0.0023 -0.0162 0.0017 184. (0.03335) BD*( 1) C 3 - H 11 ( 41.93%) 0.6475* C 3 s( 23.81%)p 3.20( 76.09%)d 0.00( 0.10%) 0.0000 -0.4871 -0.0280 -0.0010 -0.0001 0.1033 -0.0111 0.0031 -0.0005 -0.0808 0.0015 0.0019 0.0002 -0.8621 -0.0160 -0.0044 -0.0039 0.0025 0.0009 -0.0011 0.0049 -0.0077 0.0019 -0.0044 0.0026 -0.0297 -0.0043 ( 58.07%) -0.7620* H 11 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0056 0.0002 -0.0053 0.0019 0.0184 185. (0.01849) BD*( 1) C 3 - H 12 ( 40.90%) 0.6395* C 3 s( 24.00%)p 3.16( 75.90%)d 0.00( 0.09%) 0.0001 -0.4896 -0.0177 -0.0029 -0.0004 0.5508 0.0072 0.0083 0.0013 -0.5475 -0.0193 -0.0000 -0.0028 0.3940 0.0133 0.0037 0.0024 0.0200 0.0031 -0.0099 -0.0059 0.0198 -0.0008 -0.0005 0.0009 0.0009 0.0028 ( 59.10%) -0.7688* H 12 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0019 0.0001 -0.0132 0.0118 -0.0076 186. (0.01523) BD*( 1) O 4 - H 5 ( 25.76%) 0.5075* O 4 s( 21.45%)p 3.66( 78.46%)d 0.00( 0.09%) -0.0001 0.4631 0.0039 0.0049 -0.0002 0.6639 -0.0135 -0.0028 -0.0022 -0.5659 0.0397 -0.0056 -0.0021 0.1475 0.0030 -0.0010 -0.0011 -0.0149 -0.0058 0.0146 -0.0003 -0.0026 -0.0027 0.0145 0.0028 -0.0154 0.0000 ( 74.24%) -0.8616* H 5 s( 99.85%)p 0.00( 0.15%) 0.9992 0.0094 0.0005 -0.0320 0.0200 -0.0064 187. (0.00716) BD*( 1) C 6 - H 7 ( 40.30%) 0.6349* C 6 s( 24.36%)p 3.10( 75.58%)d 0.00( 0.05%) 0.0001 -0.4935 0.0052 -0.0005 -0.0001 -0.4734 -0.0020 -0.0038 0.0008 0.5886 0.0108 0.0025 0.0003 -0.4300 -0.0140 -0.0003 -0.0006 0.0149 -0.0008 -0.0115 0.0005 0.0120 -0.0038 0.0045 -0.0013 0.0019 -0.0001 ( 59.70%) -0.7726* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0005 0.0000 0.0127 -0.0154 0.0095 188. (0.01261) BD*( 1) C 6 - H 8 ( 40.44%) 0.6359* C 6 s( 24.51%)p 3.08( 75.43%)d 0.00( 0.06%) 0.0000 0.4950 -0.0112 -0.0005 0.0001 -0.0166 -0.0143 0.0011 -0.0003 -0.2135 0.0022 -0.0019 -0.0009 -0.8415 -0.0104 0.0007 -0.0014 -0.0012 -0.0011 0.0015 -0.0014 0.0088 -0.0028 -0.0036 -0.0019 0.0211 -0.0031 ( 59.56%) -0.7718* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0021 -0.0002 -0.0008 0.0060 0.0211 189. (0.02599) BD*( 1) C 6 - H 9 ( 41.19%) 0.6418* C 6 s( 25.24%)p 2.96( 74.71%)d 0.00( 0.06%) -0.0000 -0.5022 0.0128 0.0010 0.0000 -0.3629 0.0119 -0.0023 0.0010 -0.7790 -0.0132 -0.0007 -0.0003 -0.0908 -0.0044 -0.0003 -0.0006 -0.0158 0.0011 -0.0044 -0.0021 -0.0027 0.0014 0.0133 -0.0025 0.0096 -0.0029 ( 58.81%) -0.7669* H 9 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0059 0.0000 0.0108 0.0196 0.0012 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) N 1 - C 2 114.3 131.1 -- -- -- 64.3 313.1 2.3 2. BD ( 1) N 1 - C 6 110.6 0.7 -- -- -- 68.9 178.5 2.1 3. BD ( 1) N 1 - H 10 7.3 83.4 6.0 88.1 1.4 -- -- -- 4. BD ( 1) C 2 - C 3 74.5 190.8 -- -- -- 106.3 8.6 2.2 5. BD ( 1) C 2 - H 13 173.3 312.9 172.3 313.1 1.0 -- -- -- 6. BD ( 1) C 2 - H 14 76.0 75.0 74.3 72.8 2.8 -- -- -- 7. BD ( 1) C 3 - O 4 105.5 252.7 104.3 255.1 2.6 73.5 73.3 1.1 8. BD ( 1) C 3 - H 11 9.3 129.4 7.9 140.8 2.3 -- -- -- 9. BD ( 1) C 3 - H 12 116.8 133.7 117.2 134.9 1.1 -- -- -- 10. BD ( 1) O 4 - H 5 79.5 323.0 80.0 320.4 2.6 -- -- -- 11. BD ( 1) C 6 - H 7 60.9 308.9 59.9 308.5 1.1 -- -- -- 12. BD ( 1) C 6 - H 8 165.6 268.4 165.8 262.0 1.6 -- -- -- 13. BD ( 1) C 6 - H 9 85.1 63.1 83.7 66.1 3.3 -- -- -- 19. LP ( 1) N 1 -- -- 99.4 246.5 -- -- -- -- 20. LP ( 1) O 4 -- -- 112.0 199.7 -- -- -- -- 21. LP ( 2) O 4 -- -- 157.5 26.6 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) N 1 - C 2 / 67. RY*( 2) C 3 0.80 1.56 0.032 1. BD ( 1) N 1 - C 2 /115. RY*( 1) C 6 0.95 1.60 0.035 1. BD ( 1) N 1 - C 2 /185. BD*( 1) C 3 - H 12 1.07 1.11 0.031 1. BD ( 1) N 1 - C 2 /187. BD*( 1) C 6 - H 7 1.08 1.11 0.031 2. BD ( 1) N 1 - C 6 / 45. RY*( 2) C 2 1.35 1.69 0.043 2. BD ( 1) N 1 - C 6 /180. BD*( 1) C 2 - C 3 1.33 1.10 0.034 3. BD ( 1) N 1 - H 10 / 44. RY*( 1) C 2 1.41 1.42 0.040 3. BD ( 1) N 1 - H 10 /116. RY*( 2) C 6 1.05 1.75 0.038 3. BD ( 1) N 1 - H 10 /181. BD*( 1) C 2 - H 13 2.21 1.00 0.042 3. BD ( 1) N 1 - H 10 /187. BD*( 1) C 6 - H 7 0.55 1.00 0.021 3. BD ( 1) N 1 - H 10 /188. BD*( 1) C 6 - H 8 2.18 0.99 0.042 4. BD ( 1) C 2 - C 3 / 22. RY*( 1) N 1 0.73 1.29 0.027 4. BD ( 1) C 2 - C 3 / 88. RY*( 1) O 4 0.58 1.33 0.025 4. BD ( 1) C 2 - C 3 /178. BD*( 1) N 1 - C 6 2.93 0.97 0.048 5. BD ( 1) C 2 - H 13 /179. BD*( 1) N 1 - H 10 3.05 0.91 0.047 5. BD ( 1) C 2 - H 13 /183. BD*( 1) C 3 - O 4 0.53 0.80 0.018 5. BD ( 1) C 2 - H 13 /184. BD*( 1) C 3 - H 11 2.44 0.87 0.041 6. BD ( 1) C 2 - H 14 / 22. RY*( 1) N 1 0.63 1.18 0.024 6. BD ( 1) C 2 - H 14 /183. BD*( 1) C 3 - O 4 3.82 0.81 0.050 7. BD ( 1) C 3 - O 4 /182. BD*( 1) C 2 - H 14 1.09 1.19 0.032 8. BD ( 1) C 3 - H 11 / 88. RY*( 1) O 4 0.66 1.21 0.025 8. BD ( 1) C 3 - H 11 /181. BD*( 1) C 2 - H 13 2.66 0.89 0.044 9. BD ( 1) C 3 - H 12 /177. BD*( 1) N 1 - C 2 3.29 0.85 0.047 9. BD ( 1) C 3 - H 12 /186. BD*( 1) O 4 - H 5 1.92 0.95 0.038 10. BD ( 1) O 4 - H 5 / 66. RY*( 1) C 3 2.54 1.47 0.055 10. BD ( 1) O 4 - H 5 / 69. RY*( 4) C 3 0.59 2.02 0.031 10. BD ( 1) O 4 - H 5 /185. BD*( 1) C 3 - H 12 1.77 1.09 0.039 11. BD ( 1) C 6 - H 7 /177. BD*( 1) N 1 - C 2 3.47 0.86 0.049 12. BD ( 1) C 6 - H 8 /179. BD*( 1) N 1 - H 10 2.79 0.92 0.045 14. CR ( 1) N 1 / 44. RY*( 1) C 2 0.75 14.96 0.094 14. CR ( 1) N 1 /118. RY*( 4) C 6 0.68 14.99 0.090 15. CR ( 1) C 2 / 72. RY*( 7) C 3 0.57 11.93 0.073 15. CR ( 1) C 2 /178. BD*( 1) N 1 - C 6 0.66 10.42 0.074 16. CR ( 1) C 3 /183. BD*( 1) C 3 - O 4 1.26 10.39 0.102 17. CR ( 1) O 4 / 66. RY*( 1) C 3 1.59 19.68 0.158 17. CR ( 1) O 4 /113. RY*( 4) H 5 0.61 20.87 0.101 18. CR ( 1) C 6 /177. BD*( 1) N 1 - C 2 0.63 10.41 0.073 19. LP ( 1) N 1 /115. RY*( 1) C 6 0.65 1.19 0.025 19. LP ( 1) N 1 /117. RY*( 3) C 6 0.56 1.61 0.027 19. LP ( 1) N 1 /153. RY*( 2) H 10 0.86 2.26 0.040 19. LP ( 1) N 1 /180. BD*( 1) C 2 - C 3 1.54 0.69 0.030 19. LP ( 1) N 1 /181. BD*( 1) C 2 - H 13 0.99 0.70 0.024 19. LP ( 1) N 1 /182. BD*( 1) C 2 - H 14 7.32 0.68 0.064 19. LP ( 1) N 1 /186. BD*( 1) O 4 - H 5 1.79 0.75 0.033 19. LP ( 1) N 1 /187. BD*( 1) C 6 - H 7 1.01 0.70 0.024 19. LP ( 1) N 1 /188. BD*( 1) C 6 - H 8 2.06 0.70 0.034 19. LP ( 1) N 1 /189. BD*( 1) C 6 - H 9 7.38 0.68 0.064 20. LP ( 1) O 4 / 66. RY*( 1) C 3 3.37 1.37 0.061 20. LP ( 1) O 4 /112. RY*( 3) H 5 0.54 2.53 0.033 20. LP ( 1) O 4 /180. BD*( 1) C 2 - C 3 1.96 0.98 0.039 20. LP ( 1) O 4 /185. BD*( 1) C 3 - H 12 2.15 0.99 0.041 21. LP ( 2) O 4 / 68. RY*( 3) C 3 1.00 1.60 0.036 21. LP ( 2) O 4 /111. RY*( 2) H 5 1.70 2.00 0.053 21. LP ( 2) O 4 /180. BD*( 1) C 2 - C 3 2.95 0.67 0.040 21. LP ( 2) O 4 /182. BD*( 1) C 2 - H 14 0.55 0.66 0.017 21. LP ( 2) O 4 /184. BD*( 1) C 3 - H 11 8.85 0.66 0.068 21. LP ( 2) O 4 /185. BD*( 1) C 3 - H 12 1.02 0.68 0.024 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C3H9NO) 1. BD ( 1) N 1 - C 2 1.98940 -0.71905 187(v),185(v),115(v),67(v) 2. BD ( 1) N 1 - C 6 1.99201 -0.72289 45(v),180(v) 3. BD ( 1) N 1 - H 10 1.98124 -0.60752 181(v),188(v),44(v),116(v) 187(v) 4. BD ( 1) C 2 - C 3 1.98706 -0.62206 178(v),22(v),88(v) 5. BD ( 1) C 2 - H 13 1.97927 -0.50428 179(v),184(v),183(v) 6. BD ( 1) C 2 - H 14 1.98374 -0.50884 183(v),22(v) 7. BD ( 1) C 3 - O 4 1.99511 -0.81076 182(v) 8. BD ( 1) C 3 - H 11 1.98577 -0.50343 181(v),88(v) 9. BD ( 1) C 3 - H 12 1.98120 -0.50466 177(v),186(v) 10. BD ( 1) O 4 - H 5 1.98933 -0.70140 66(v),185(v),69(v) 11. BD ( 1) C 6 - H 7 1.99039 -0.51446 177(v) 12. BD ( 1) C 6 - H 8 1.99059 -0.51301 179(v) 13. BD ( 1) C 6 - H 9 1.99590 -0.51448 14. CR ( 1) N 1 1.99947 -14.14990 44(v),118(v) 15. CR ( 1) C 2 1.99931 -10.06487 178(v),72(v) 16. CR ( 1) C 3 1.99925 -10.08986 183(g) 17. CR ( 1) O 4 1.99980 -18.90856 66(v),113(v) 18. CR ( 1) C 6 1.99938 -10.06187 177(v) 19. LP ( 1) N 1 1.91748 -0.30888 189(v),182(v),188(v),186(r) 180(v),187(v),181(v),153(v) 115(v),117(v) 20. LP ( 1) O 4 1.98039 -0.60003 66(v),185(v),180(v),112(v) 21. LP ( 2) O 4 1.95420 -0.28953 184(v),180(v),111(v),185(v) 68(v),182(r) 22. RY*( 1) N 1 0.00600 0.67065 23. RY*( 2) N 1 0.00196 1.06316 24. RY*( 3) N 1 0.00085 1.43540 25. RY*( 4) N 1 0.00058 0.96792 26. RY*( 5) N 1 0.00044 1.11015 27. RY*( 6) N 1 0.00026 1.29994 28. RY*( 7) N 1 0.00022 1.91467 29. RY*( 8) N 1 0.00013 1.70822 30. RY*( 9) N 1 0.00012 3.14009 31. RY*( 10) N 1 0.00005 1.74009 32. RY*( 11) N 1 0.00005 2.29259 33. RY*( 12) N 1 0.00004 2.23030 34. RY*( 13) N 1 0.00000 3.68944 35. RY*( 14) N 1 0.00000 4.19662 36. RY*( 15) N 1 0.00000 2.90417 37. RY*( 16) N 1 0.00000 35.00855 38. RY*( 17) N 1 0.00000 2.05523 39. RY*( 18) N 1 0.00000 4.73743 40. RY*( 19) N 1 0.00000 1.50142 41. RY*( 20) N 1 0.00001 3.63736 42. RY*( 21) N 1 0.00000 4.23252 43. RY*( 22) N 1 0.00000 4.53615 44. RY*( 1) C 2 0.00452 0.81102 45. RY*( 2) C 2 0.00279 0.96487 46. RY*( 3) C 2 0.00125 1.15141 47. RY*( 4) C 2 0.00104 1.14207 48. RY*( 5) C 2 0.00068 1.09691 49. RY*( 6) C 2 0.00042 1.29713 50. RY*( 7) C 2 0.00038 1.74857 51. RY*( 8) C 2 0.00016 1.41333 52. RY*( 9) C 2 0.00016 1.61576 53. RY*( 10) C 2 0.00011 2.00557 54. RY*( 11) C 2 0.00006 1.84515 55. RY*( 12) C 2 0.00000 2.32544 56. RY*( 13) C 2 0.00001 2.00082 57. RY*( 14) C 2 0.00000 3.10362 58. RY*( 15) C 2 0.00000 22.98980 59. RY*( 16) C 2 0.00000 2.63246 60. RY*( 17) C 2 0.00001 1.66995 61. RY*( 18) C 2 0.00000 2.67550 62. RY*( 19) C 2 0.00001 1.83345 63. RY*( 20) C 2 0.00000 2.86815 64. RY*( 21) C 2 0.00000 0.88362 65. RY*( 22) C 2 0.00000 3.05908 66. RY*( 1) C 3 0.00525 0.77208 67. RY*( 2) C 3 0.00303 0.84295 68. RY*( 3) C 3 0.00223 1.31068 69. RY*( 4) C 3 0.00130 1.32085 70. RY*( 5) C 3 0.00087 1.13671 71. RY*( 6) C 3 0.00071 1.31979 72. RY*( 7) C 3 0.00032 1.86904 73. RY*( 8) C 3 0.00017 1.51943 74. RY*( 9) C 3 0.00013 0.91399 75. RY*( 10) C 3 0.00003 2.23437 76. RY*( 11) C 3 0.00000 0.33781 77. RY*( 12) C 3 0.00000 2.93651 78. RY*( 13) C 3 0.00000 22.91147 79. RY*( 14) C 3 0.00001 2.78020 80. RY*( 15) C 3 0.00000 1.34896 81. RY*( 16) C 3 0.00000 2.91403 82. RY*( 17) C 3 0.00000 2.63588 83. RY*( 18) C 3 0.00000 2.88231 84. RY*( 19) C 3 0.00000 1.84089 85. RY*( 20) C 3 0.00000 1.96905 86. RY*( 21) C 3 0.00001 1.44206 87. RY*( 22) C 3 0.00000 2.91069 88. RY*( 1) O 4 0.00253 0.70305 89. RY*( 2) O 4 0.00099 0.93809 90. RY*( 3) O 4 0.00055 0.80936 91. RY*( 4) O 4 0.00020 1.35606 92. RY*( 5) O 4 0.00006 1.81260 93. RY*( 6) O 4 0.00004 1.16808 94. RY*( 7) O 4 0.00001 2.19183 95. RY*( 8) O 4 0.00000 49.39110 96. RY*( 9) O 4 0.00000 5.05451 97. RY*( 10) O 4 0.00000 5.18628 98. RY*( 11) O 4 0.00000 0.92131 99. RY*( 12) O 4 0.00000 4.95682 100. RY*( 13) O 4 0.00000 2.00128 101. RY*( 14) O 4 0.00000 6.96823 102. RY*( 15) O 4 0.00000 1.89763 103. RY*( 16) O 4 0.00000 6.81209 104. RY*( 17) O 4 0.00000 1.88856 105. RY*( 18) O 4 0.00000 6.89690 106. RY*( 19) O 4 0.00001 1.53492 107. RY*( 20) O 4 0.00000 7.00122 108. RY*( 21) O 4 0.00001 1.98847 109. RY*( 22) O 4 0.00000 6.87618 110. RY*( 1) H 5 0.00248 1.00642 111. RY*( 2) H 5 0.00145 1.71048 112. RY*( 3) H 5 0.00068 1.92873 113. RY*( 4) H 5 0.00045 1.96266 114. RY*( 5) H 5 0.00001 2.68333 115. RY*( 1) C 6 0.00294 0.87723 116. RY*( 2) C 6 0.00129 1.13972 117. RY*( 3) C 6 0.00109 1.30571 118. RY*( 4) C 6 0.00050 0.83760 119. RY*( 5) C 6 0.00015 1.20819 120. RY*( 6) C 6 0.00008 0.67650 121. RY*( 7) C 6 0.00005 2.11403 122. RY*( 8) C 6 0.00001 2.19206 123. RY*( 9) C 6 0.00000 3.14067 124. RY*( 10) C 6 0.00001 0.37272 125. RY*( 11) C 6 0.00000 0.38217 126. RY*( 12) C 6 0.00000 3.07038 127. RY*( 13) C 6 0.00000 2.25656 128. RY*( 14) C 6 0.00000 2.71841 129. RY*( 15) C 6 0.00000 2.28158 130. RY*( 16) C 6 0.00000 2.54523 131. RY*( 17) C 6 0.00000 2.64158 132. RY*( 18) C 6 0.00000 23.14423 133. RY*( 19) C 6 0.00001 2.50604 134. RY*( 20) C 6 0.00000 1.14721 135. RY*( 21) C 6 0.00000 2.49292 136. RY*( 22) C 6 0.00000 2.79628 137. RY*( 1) H 7 0.00043 0.63231 138. RY*( 2) H 7 0.00015 1.86546 139. RY*( 3) H 7 0.00010 2.02907 140. RY*( 4) H 7 0.00008 1.95255 141. RY*( 5) H 7 0.00003 2.73403 142. RY*( 1) H 8 0.00092 0.65201 143. RY*( 2) H 8 0.00017 1.98242 144. RY*( 3) H 8 0.00011 1.89330 145. RY*( 4) H 8 0.00008 2.01898 146. RY*( 5) H 8 0.00003 2.72555 147. RY*( 1) H 9 0.00208 0.60803 148. RY*( 2) H 9 0.00013 2.04721 149. RY*( 3) H 9 0.00010 1.82114 150. RY*( 4) H 9 0.00008 2.10404 151. RY*( 5) H 9 0.00004 2.66342 152. RY*( 1) H 10 0.00131 0.89363 153. RY*( 2) H 10 0.00061 1.95415 154. RY*( 3) H 10 0.00023 2.16482 155. RY*( 4) H 10 0.00013 2.42487 156. RY*( 5) H 10 0.00003 2.59810 157. RY*( 1) H 11 0.00207 0.64399 158. RY*( 2) H 11 0.00019 2.07525 159. RY*( 3) H 11 0.00009 2.25273 160. RY*( 4) H 11 0.00006 2.07218 161. RY*( 5) H 11 0.00006 2.75989 162. RY*( 1) H 12 0.00092 0.62410 163. RY*( 2) H 12 0.00016 2.05448 164. RY*( 3) H 12 0.00011 2.08561 165. RY*( 4) H 12 0.00008 2.19086 166. RY*( 5) H 12 0.00003 2.91923 167. RY*( 1) H 13 0.00180 0.84348 168. RY*( 2) H 13 0.00020 1.95300 169. RY*( 3) H 13 0.00008 2.23510 170. RY*( 4) H 13 0.00007 2.12842 171. RY*( 5) H 13 0.00005 2.88553 172. RY*( 1) H 14 0.00214 0.71696 173. RY*( 2) H 14 0.00021 2.08328 174. RY*( 3) H 14 0.00013 2.14758 175. RY*( 4) H 14 0.00007 2.22535 176. RY*( 5) H 14 0.00004 2.82109 177. BD*( 1) N 1 - C 2 0.01818 0.34492 178. BD*( 1) N 1 - C 6 0.00614 0.35251 179. BD*( 1) N 1 - H 10 0.01684 0.40598 180. BD*( 1) C 2 - C 3 0.02442 0.38152 181. BD*( 1) C 2 - H 13 0.01968 0.38782 182. BD*( 1) C 2 - H 14 0.03086 0.37447 183. BD*( 1) C 3 - O 4 0.01332 0.29969 184. BD*( 1) C 3 - H 11 0.03335 0.36871 185. BD*( 1) C 3 - H 12 0.01849 0.38686 186. BD*( 1) O 4 - H 5 0.01523 0.44261 187. BD*( 1) C 6 - H 7 0.00716 0.39064 188. BD*( 1) C 6 - H 8 0.01261 0.38737 189. BD*( 1) C 6 - H 9 0.02599 0.37466 ------------------------------- Total Lewis 41.69031 ( 99.2626%) Valence non-Lewis 0.24227 ( 0.5768%) Rydberg non-Lewis 0.06742 ( 0.1605%) ------------------------------- Total unit 1 42.00000 (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)\C3H9N1O1\ANZOVINO\22-Jun- 2026\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\C3H9ON 2 -methylaminoethanol conformer 3\\0,1\N\C,1,1.463480659\C,2,1.522334108 ,1,109.4856656\O,3,1.419369976,2,111.4358143,1,-57.40083721,0\H,4,0.96 8605553,3,105.750943,2,39.91322168,0\C,1,1.460141869,2,114.0636567,3,1 69.4156709,0\H,6,1.091176385,1,109.5645899,2,177.3384751,0\H,6,1.09222 2594,1,109.3608356,2,-64.72781942,0\H,6,1.100939956,1,113.7191944,2,55 .89634198,0\H,1,1.015747103,2,109.2939223,3,-67.64093919,0\H,3,1.10078 4182,4,110.4140231,5,-82.3581001,0\H,3,1.091714478,4,107.2714329,5,160 .7424735,0\H,2,1.093967011,1,107.6702773,6,51.11529931,0\H,2,1.1025666 13,1,113.2307299,6,-67.48130129,0\\Version=ES64L-G16RevC.01\State=1-A\ HF=-249.7835944\RMSD=2.132e-09\Dipole=-0.8227926,0.7185601,-0.315486\Q uadrupole=-2.3277513,0.562504,1.7652473,2.14539,-0.9912307,0.5829994\P G=C01 [X(C3H9N1O1)]\\@ The archive entry for this job was punched. THERE'S A SUCKER BORN EVERY MINUTE -- PHINEAS TAYLOR (P.T.) BARNUM Job cpu time: 0 days 0 hours 1 minutes 30.1 seconds. Elapsed time: 0 days 0 hours 1 minutes 30.4 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Mon Jun 22 11:00:28 2026.