Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/388436/Gau-1425550.inp" -scrdir="/scratch/webmo-1704971/388436/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1425551. 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 --------------------------- 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 1.45629 B2 1.51413 B3 1.43306 B4 0.96207 B5 1.45675 B6 1.0913 B7 1.09349 B8 1.10267 B9 1.01457 B10 1.09649 B11 1.09539 B12 1.09547 B13 1.10433 A1 111.00045 A2 107.83613 A3 109.13373 A4 113.34416 A5 109.59558 A6 109.64047 A7 113.8398 A8 108.28608 A9 110.39501 A10 110.41206 A11 108.78755 A12 112.68382 D1 64.40047 D2 -169.16464 D3 -175.95407 D4 176.24284 D5 -65.84072 D6 54.77996 D7 -53.54351 D8 71.02673 D9 -49.58162 D10 64.75206 D11 -53.75214 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 1.456294 3 6 0 1.413558 0.000000 1.998921 4 8 0 2.034580 1.230266 1.605945 5 1 0 2.977484 1.180562 1.790463 6 6 0 -1.334170 0.094369 -0.577242 7 1 0 -1.259120 0.156598 -1.664177 8 1 0 -1.903688 -0.807363 -0.335884 9 1 0 -1.914124 0.961408 -0.219788 10 1 0 0.572429 0.774823 -0.318335 11 1 0 1.389559 -0.083853 3.091934 12 1 0 1.962921 -0.853727 1.587542 13 1 0 -0.507443 -0.904479 1.809101 14 1 0 -0.542980 0.862174 1.882174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.456294 0.000000 3 C 2.448230 1.514130 0.000000 4 O 2.869168 2.382323 1.433057 0.000000 5 H 3.669454 3.220374 1.970545 0.962074 0.000000 6 C 1.456751 2.433965 3.767696 4.171935 5.037480 7 H 2.092700 3.368568 4.537182 4.763919 5.561642 8 H 2.094918 2.736378 4.136094 4.840721 5.683224 9 H 2.153250 2.719821 4.113446 4.358652 5.293106 10 H 1.014575 2.019240 2.584090 2.459302 3.224274 11 H 3.390864 2.147842 1.096488 2.085935 2.411240 12 H 2.664995 2.144559 1.095391 2.085306 2.282290 13 H 2.085288 1.095469 2.131750 3.325701 4.061091 14 H 2.140269 1.104330 2.141265 2.618322 3.536022 6 7 8 9 10 6 C 0.000000 7 H 1.091298 0.000000 8 H 1.093492 1.763250 0.000000 9 H 1.102669 1.778486 1.772608 0.000000 10 H 2.040875 2.355433 2.938499 2.495490 0.000000 11 H 4.573108 5.449212 4.808210 4.793161 3.610396 12 H 4.056598 4.687855 4.318840 4.646787 2.866707 13 H 2.715844 3.708715 2.561229 3.094621 2.917561 14 H 2.695224 3.686096 3.091709 2.511598 2.468604 11 12 13 14 11 H 0.000000 12 H 1.784557 0.000000 13 H 2.432633 2.480798 0.000000 14 H 2.468440 3.051338 1.768521 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 0.912018 -0.270598 -0.392504 2 6 0 0.035736 0.714422 0.226089 3 6 0 -1.396559 0.527688 -0.228060 4 8 0 -1.844220 -0.748747 0.245189 5 1 0 -2.684843 -0.962322 -0.171134 6 6 0 2.287827 -0.197238 0.080668 7 1 0 2.873118 -1.000642 -0.369786 8 1 0 2.733471 0.751554 -0.230653 9 1 0 2.386656 -0.269056 1.176548 10 1 0 0.530873 -1.193440 -0.212356 11 1 0 -2.021957 1.328692 0.183711 12 1 0 -1.441156 0.566714 -1.321847 13 1 0 0.366202 1.715992 -0.070057 14 1 0 0.065253 0.677436 1.329405 --------------------------------------------------------------------- Rotational constants (GHZ): 12.9465237 2.5606754 2.3270157 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 191.2389077846 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= 6.12D-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) = -249.781604781 A.U. after 11 cycles NFock= 11 Conv=0.95D-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 -- -19.12959 -14.29291 -10.21849 -10.19102 -10.18229 Alpha occ. eigenvalues -- -1.02821 -0.90100 -0.74612 -0.65748 -0.60379 Alpha occ. eigenvalues -- -0.52998 -0.48364 -0.47176 -0.43929 -0.41026 Alpha occ. eigenvalues -- -0.38847 -0.38074 -0.36563 -0.33843 -0.28618 Alpha occ. eigenvalues -- -0.22622 Alpha virt. eigenvalues -- -0.00227 0.01483 0.02168 0.03571 0.04416 Alpha virt. eigenvalues -- 0.05239 0.06156 0.07510 0.08478 0.09279 Alpha virt. eigenvalues -- 0.10908 0.13325 0.14277 0.15154 0.16521 Alpha virt. eigenvalues -- 0.17035 0.17106 0.18869 0.20076 0.20738 Alpha virt. eigenvalues -- 0.21032 0.22152 0.22963 0.23547 0.23944 Alpha virt. eigenvalues -- 0.24974 0.25939 0.26784 0.26928 0.28646 Alpha virt. eigenvalues -- 0.30440 0.32518 0.35117 0.41584 0.43026 Alpha virt. eigenvalues -- 0.44738 0.47488 0.48189 0.51013 0.52038 Alpha virt. eigenvalues -- 0.53067 0.55507 0.57193 0.59378 0.61391 Alpha virt. eigenvalues -- 0.63535 0.64620 0.65786 0.66734 0.67300 Alpha virt. eigenvalues -- 0.70051 0.71885 0.73602 0.74920 0.77207 Alpha virt. eigenvalues -- 0.78934 0.84041 0.89188 0.91169 0.94153 Alpha virt. eigenvalues -- 0.97258 0.99780 1.01988 1.04254 1.05537 Alpha virt. eigenvalues -- 1.07140 1.09445 1.10839 1.13673 1.22388 Alpha virt. eigenvalues -- 1.23394 1.24474 1.29572 1.31959 1.33721 Alpha virt. eigenvalues -- 1.34270 1.35596 1.38866 1.43714 1.47402 Alpha virt. eigenvalues -- 1.49937 1.53909 1.57626 1.59073 1.67886 Alpha virt. eigenvalues -- 1.70531 1.76072 1.77901 1.80386 1.82779 Alpha virt. eigenvalues -- 1.83980 1.89638 1.94965 1.98455 2.00570 Alpha virt. eigenvalues -- 2.04309 2.07053 2.10915 2.16272 2.20299 Alpha virt. eigenvalues -- 2.23705 2.23847 2.26176 2.28119 2.30630 Alpha virt. eigenvalues -- 2.33616 2.35016 2.38328 2.43278 2.47485 Alpha virt. eigenvalues -- 2.49568 2.53030 2.62193 2.65762 2.67213 Alpha virt. eigenvalues -- 2.69519 2.72629 2.74660 2.77295 2.83801 Alpha virt. eigenvalues -- 2.86248 2.91845 2.96949 3.13034 3.19427 Alpha virt. eigenvalues -- 3.28739 3.29030 3.30634 3.34837 3.36609 Alpha virt. eigenvalues -- 3.40301 3.43122 3.47192 3.49429 3.50505 Alpha virt. eigenvalues -- 3.54391 3.59194 3.60697 3.62767 3.68443 Alpha virt. eigenvalues -- 3.81491 3.91943 4.16794 4.18952 4.20900 Alpha virt. eigenvalues -- 4.24918 4.25868 4.48468 4.92524 5.00245 Alpha virt. eigenvalues -- 5.02784 5.12122 5.19209 5.23571 5.34240 Alpha virt. eigenvalues -- 5.37003 5.43277 5.79144 6.88522 6.97967 Alpha virt. eigenvalues -- 7.03132 7.16337 7.32247 23.90973 23.94222 Alpha virt. eigenvalues -- 24.07203 35.60620 49.94693 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.12959 -14.29291 -10.21849 -10.19102 -10.18229 1 1 N 1S 0.00000 0.55740 0.00000 -0.00003 -0.00003 2 2S -0.00001 0.46571 0.00001 -0.00008 -0.00009 3 2PX 0.00001 0.00017 -0.00007 -0.00018 0.00031 4 2PY -0.00003 0.00005 -0.00003 0.00025 0.00008 5 2PZ 0.00003 0.00128 0.00000 0.00014 0.00010 6 3S 0.00019 0.01671 0.00008 0.00077 0.00095 7 3PX 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0.00000 0.00000 186 187 188 189 186 3S 0.06389 187 4PX 0.00000 0.00021 188 4PY 0.00000 0.00000 0.00025 189 4PZ 0.00000 0.00000 -0.00000 0.00143 Gross orbital populations: 1 1 1 N 1S 1.09461 2 2S 0.89641 3 2PX 0.22856 4 2PY 0.24277 5 2PZ 0.32474 6 3S 0.85961 7 3PX 0.54180 8 3PY 0.54974 9 3PZ 0.69233 10 4S 0.68126 11 4PX 0.28900 12 4PY 0.31288 13 4PZ 0.56957 14 5S -0.08807 15 5PX -0.04479 16 5PY 0.00098 17 5PZ 0.07900 18 6D 0 0.00060 19 6D+1 0.00141 20 6D-1 0.00090 21 6D+2 0.00169 22 6D-2 0.00157 23 7D 0 0.00725 24 7D+1 0.01478 25 7D-1 0.00763 26 7D+2 0.01356 27 7D-2 0.01424 28 2 C 1S 1.10328 29 2S 0.88536 30 2PX 0.21152 31 2PY 0.21350 32 2PZ 0.21898 33 3S 0.75574 34 3PX 0.49636 35 3PY 0.48070 36 3PZ 0.49479 37 4S 0.36595 38 4PX 0.20558 39 4PY 0.23266 40 4PZ 0.25360 41 5S 0.03706 42 5PX -0.04353 43 5PY 0.01263 44 5PZ 0.01090 45 6D 0 0.00577 46 6D+1 0.00274 47 6D-1 0.00224 48 6D+2 0.00424 49 6D-2 0.00375 50 7D 0 0.03479 51 7D+1 0.02287 52 7D-1 0.01176 53 7D+2 0.02605 54 7D-2 0.01560 55 3 C 1S 1.10336 56 2S 0.88539 57 2PX 0.22334 58 2PY 0.18222 59 2PZ 0.22745 60 3S 0.75972 61 3PX 0.50959 62 3PY 0.41989 63 3PZ 0.50214 64 4S 0.34547 65 4PX 0.25017 66 4PY 0.15335 67 4PZ 0.25954 68 5S 0.17288 69 5PX 0.00009 70 5PY 0.01251 71 5PZ 0.01046 72 6D 0 0.00564 73 6D+1 0.00207 74 6D-1 0.00356 75 6D+2 0.00536 76 6D-2 0.00501 77 7D 0 0.02312 78 7D+1 0.01672 79 7D-1 0.02065 80 7D+2 0.02415 81 7D-2 0.03152 82 4 O 1S 1.08389 83 2S 0.90914 84 2PX 0.31068 85 2PY 0.30390 86 2PZ 0.36283 87 3S 0.99494 88 3PX 0.65427 89 3PY 0.65381 90 3PZ 0.74089 91 4S 0.83819 92 4PX 0.45320 93 4PY 0.47398 94 4PZ 0.57684 95 5S -0.01841 96 5PX 0.01954 97 5PY 0.02070 98 5PZ 0.05156 99 6D 0 0.00020 100 6D+1 0.00059 101 6D-1 0.00038 102 6D+2 0.00078 103 6D-2 0.00020 104 7D 0 0.00281 105 7D+1 0.00422 106 7D-1 0.00588 107 7D+2 0.00777 108 7D-2 0.00298 109 5 H 1S 0.27263 110 2S 0.35876 111 3S 0.03916 112 4PX 0.02761 113 4PY 0.01544 114 4PZ 0.01978 115 6 C 1S 1.10323 116 2S 0.88544 117 2PX 0.19820 118 2PY 0.23020 119 2PZ 0.22187 120 3S 0.74968 121 3PX 0.45472 122 3PY 0.49924 123 3PZ 0.49369 124 4S 0.42645 125 4PX 0.19294 126 4PY 0.31713 127 4PZ 0.29574 128 5S 0.04153 129 5PX -0.00696 130 5PY 0.02067 131 5PZ 0.01531 132 6D 0 0.00486 133 6D+1 0.00336 134 6D-1 0.00131 135 6D+2 0.00363 136 6D-2 0.00347 137 7D 0 0.01996 138 7D+1 0.02244 139 7D-1 0.00143 140 7D+2 0.00928 141 7D-2 0.01737 142 7 H 1S 0.28165 143 2S 0.49694 144 3S 0.08673 145 4PX 0.00681 146 4PY 0.01027 147 4PZ 0.00651 148 8 H 1S 0.28165 149 2S 0.50071 150 3S 0.08724 151 4PX 0.00547 152 4PY 0.01235 153 4PZ 0.00565 154 9 H 1S 0.28013 155 2S 0.49759 156 3S 0.10589 157 4PX 0.00367 158 4PY 0.00466 159 4PZ 0.01484 160 10 H 1S 0.27928 161 2S 0.43733 162 3S 0.02446 163 4PX 0.01000 164 4PY 0.02108 165 4PZ 0.01417 166 11 H 1S 0.28358 167 2S 0.50597 168 3S 0.08581 169 4PX 0.00789 170 4PY 0.00934 171 4PZ 0.00576 172 12 H 1S 0.28292 173 2S 0.49881 174 3S 0.08384 175 4PX 0.00406 176 4PY 0.00306 177 4PZ 0.01566 178 13 H 1S 0.28172 179 2S 0.50993 180 3S 0.08643 181 4PX 0.00492 182 4PY 0.01341 183 4PZ 0.00523 184 14 H 1S 0.28004 185 2S 0.50331 186 3S 0.10021 187 4PX 0.00371 188 4PY 0.00410 189 4PZ 0.01556 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.638485 0.328693 -0.055085 -0.001130 0.001208 0.297755 2 C 0.328693 5.076097 0.191602 -0.108958 0.017629 -0.130886 3 C -0.055085 0.191602 5.009333 0.241950 -0.016011 -0.006285 4 O -0.001130 -0.108958 0.241950 8.162805 0.250083 -0.000970 5 H 0.001208 0.017629 -0.016011 0.250083 0.495620 0.000244 6 C 0.297755 -0.130886 -0.006285 -0.000970 0.000244 4.843385 7 H -0.034876 0.010840 0.001308 0.000066 -0.000003 0.405373 8 H -0.042326 -0.010627 0.001458 -0.000237 0.000005 0.422445 9 H -0.079907 0.003682 -0.005026 0.000186 -0.000037 0.422002 10 H 0.376073 -0.036284 -0.012973 -0.000410 -0.001436 -0.031144 11 H 0.009424 -0.071725 0.444130 -0.046787 -0.003362 0.000739 12 H -0.006174 -0.057504 0.446537 -0.044965 -0.009597 0.000036 13 H -0.046655 0.412034 -0.031596 0.007847 -0.000587 -0.000510 14 H -0.091427 0.440293 -0.053956 -0.003741 -0.000380 0.003997 7 8 9 10 11 12 1 N -0.034876 -0.042326 -0.079907 0.376073 0.009424 -0.006174 2 C 0.010840 -0.010627 0.003682 -0.036284 -0.071725 -0.057504 3 C 0.001308 0.001458 -0.005026 -0.012973 0.444130 0.446537 4 O 0.000066 -0.000237 0.000186 -0.000410 -0.046787 -0.044965 5 H -0.000003 0.000005 -0.000037 -0.001436 -0.003362 -0.009597 6 C 0.405373 0.422445 0.422002 -0.031144 0.000739 0.000036 7 H 0.574420 -0.024470 -0.036105 -0.007379 0.000014 0.000009 8 H -0.024470 0.587770 -0.051058 0.007129 -0.000067 -0.000006 9 H -0.036105 -0.051058 0.640303 -0.002476 0.000067 0.000100 10 H -0.007379 0.007129 -0.002476 0.486708 -0.000711 0.002886 11 H 0.000014 -0.000067 0.000067 -0.000711 0.630029 -0.055796 12 H 0.000009 -0.000006 0.000100 0.002886 -0.055796 0.608124 13 H 0.000077 0.006701 -0.003967 0.008016 -0.003311 -0.004789 14 H -0.000352 -0.003647 0.019020 -0.001670 -0.004303 0.009501 13 14 1 N -0.046655 -0.091427 2 C 0.412034 0.440293 3 C -0.031596 -0.053956 4 O 0.007847 -0.003741 5 H -0.000587 -0.000380 6 C -0.000510 0.003997 7 H 0.000077 -0.000352 8 H 0.006701 -0.003647 9 H -0.003967 0.019020 10 H 0.008016 -0.001670 11 H -0.003311 -0.004303 12 H -0.004789 0.009501 13 H 0.612723 -0.054347 14 H -0.054347 0.647940 Mulliken charges: 1 1 N -0.294059 2 C -0.064887 3 C -0.155387 4 O -0.455740 5 H 0.266622 6 C -0.226179 7 H 0.111077 8 H 0.106931 9 H 0.093217 10 H 0.213672 11 H 0.101659 12 H 0.111636 13 H 0.098365 14 H 0.093073 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.080388 2 C 0.126552 3 C 0.057909 4 O -0.189118 6 C 0.085045 Electronic spatial extent (au): = 564.0195 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8993 Y= 0.5777 Z= -0.1522 Tot= 1.0797 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.4289 YY= -31.5907 ZZ= -35.6822 XY= -0.3920 XZ= 3.3147 YZ= 0.6748 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.1384 YY= -0.0235 ZZ= -4.1149 XY= -0.3920 XZ= 3.3147 YZ= 0.6748 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -23.8629 YYY= -4.6036 ZZZ= 1.6368 XYY= -2.0300 XXY= -5.9997 XXZ= -6.5813 XZZ= -3.8790 YZZ= -0.4083 YYZ= -1.6706 XYZ= -2.4259 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -486.9831 YYYY= -119.0165 ZZZZ= -76.9934 XXXY= 22.9651 XXXZ= 7.7979 YYYX= 5.7994 YYYZ= 0.2965 ZZZX= 3.4917 ZZZY= -1.2655 XXYY= -102.9559 XXZZ= -109.6204 YYZZ= -34.2313 XXYZ= 6.0880 YYXZ= -1.1913 ZZXY= 0.8526 N-N= 1.912389077846D+02 E-N=-9.657647728797D+02 KE= 2.487422549828D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.129592 29.130031 2 O -14.292907 22.053342 3 O -10.218488 15.959642 4 O -10.191023 15.957169 5 O -10.182286 15.957033 6 O -1.028206 2.548048 7 O -0.900997 1.788951 8 O -0.746117 1.567162 9 O -0.657479 1.522304 10 O -0.603790 1.489253 11 O -0.529977 1.485450 12 O -0.483640 1.247064 13 O -0.471764 1.339933 14 O -0.439286 1.184279 15 O -0.410260 1.392240 16 O -0.388472 1.537202 17 O -0.380735 1.429325 18 O -0.365633 1.298508 19 O -0.338431 1.737519 20 O -0.286175 2.113020 21 O -0.226221 1.633652 22 V -0.002271 0.466514 23 V 0.014826 0.356827 24 V 0.021681 0.344285 25 V 0.035706 0.256650 26 V 0.044162 0.376202 27 V 0.052389 0.334989 28 V 0.061564 0.273353 29 V 0.075101 0.361750 30 V 0.084778 0.327420 31 V 0.092789 0.307807 32 V 0.109081 0.449830 33 V 0.133247 0.462601 34 V 0.142765 0.564384 35 V 0.151537 0.696367 36 V 0.165210 0.654538 37 V 0.170354 1.200463 38 V 0.171064 0.790220 39 V 0.188690 0.786025 40 V 0.200764 0.790741 41 V 0.207382 0.735456 42 V 0.210324 0.943553 43 V 0.221519 0.970692 44 V 0.229627 0.898575 45 V 0.235472 0.808609 46 V 0.239439 0.894108 47 V 0.249736 1.508604 48 V 0.259386 0.801563 49 V 0.267843 0.999617 50 V 0.269280 1.074389 51 V 0.286458 0.718895 52 V 0.304401 1.111557 53 V 0.325182 0.853417 54 V 0.351170 0.943750 55 V 0.415842 0.922299 56 V 0.430255 0.870199 57 V 0.447375 1.022884 58 V 0.474885 1.453280 59 V 0.481889 1.337302 60 V 0.510132 1.670295 61 V 0.520379 1.572937 62 V 0.530665 1.757606 63 V 0.555073 1.482893 64 V 0.571930 1.515042 65 V 0.593777 1.871889 66 V 0.613908 1.632540 67 V 0.635348 1.752785 68 V 0.646204 1.788358 69 V 0.657860 1.709606 70 V 0.667341 1.678090 71 V 0.672997 1.657041 72 V 0.700510 1.766377 73 V 0.718846 1.672249 74 V 0.736023 1.967926 75 V 0.749199 1.616502 76 V 0.772073 1.714140 77 V 0.789339 1.703125 78 V 0.840413 1.903750 79 V 0.891879 1.870476 80 V 0.911691 1.723598 81 V 0.941531 1.675367 82 V 0.972578 1.804626 83 V 0.997800 1.851588 84 V 1.019880 1.846947 85 V 1.042540 1.799512 86 V 1.055368 1.882913 87 V 1.071401 2.347597 88 V 1.094447 1.959581 89 V 1.108393 1.980351 90 V 1.136727 1.954796 91 V 1.223879 2.215766 92 V 1.233937 2.102750 93 V 1.244735 2.275840 94 V 1.295725 2.550909 95 V 1.319593 2.348685 96 V 1.337209 2.586750 97 V 1.342703 2.191001 98 V 1.355960 2.153983 99 V 1.388656 2.461616 100 V 1.437145 2.552362 101 V 1.474018 2.189666 102 V 1.499373 2.767402 103 V 1.539092 2.622534 104 V 1.576264 2.488299 105 V 1.590734 2.814342 106 V 1.678858 2.807952 107 V 1.705309 2.644744 108 V 1.760724 2.581290 109 V 1.779013 2.655790 110 V 1.803863 2.745128 111 V 1.827787 2.786440 112 V 1.839803 2.680771 113 V 1.896384 2.826434 114 V 1.949648 2.964862 115 V 1.984552 2.898900 116 V 2.005698 2.755261 117 V 2.043086 2.970182 118 V 2.070528 3.196545 119 V 2.109153 3.086337 120 V 2.162722 3.777302 121 V 2.202987 3.876465 122 V 2.237047 3.850816 123 V 2.238468 3.832336 124 V 2.261761 3.779312 125 V 2.281188 3.755604 126 V 2.306296 4.052998 127 V 2.336155 3.897402 128 V 2.350156 3.881958 129 V 2.383275 3.285503 130 V 2.432781 3.423546 131 V 2.474850 3.697449 132 V 2.495677 3.582706 133 V 2.530298 3.616386 134 V 2.621934 4.024769 135 V 2.657621 3.994064 136 V 2.672129 4.025744 137 V 2.695192 4.096547 138 V 2.726288 4.356159 139 V 2.746597 4.203137 140 V 2.772948 4.322232 141 V 2.838009 4.266221 142 V 2.862485 4.903265 143 V 2.918448 4.593653 144 V 2.969488 4.976562 145 V 3.130338 5.956338 146 V 3.194274 5.993456 147 V 3.287387 5.555513 148 V 3.290298 6.021455 149 V 3.306340 5.610935 150 V 3.348366 6.267827 151 V 3.366091 5.691911 152 V 3.403013 5.510050 153 V 3.431219 5.421351 154 V 3.471923 5.965088 155 V 3.494286 5.819718 156 V 3.505046 5.463125 157 V 3.543909 5.776819 158 V 3.591939 5.650647 159 V 3.606971 5.936932 160 V 3.627674 6.341697 161 V 3.684427 5.989227 162 V 3.814911 6.497889 163 V 3.919430 6.362595 164 V 4.167941 7.734391 165 V 4.189518 6.376931 166 V 4.208998 6.269147 167 V 4.249185 6.383826 168 V 4.258678 6.921827 169 V 4.484684 7.173784 170 V 4.925235 9.247195 171 V 5.002454 10.373011 172 V 5.027843 10.489369 173 V 5.121224 7.571794 174 V 5.192086 7.649757 175 V 5.235706 7.795684 176 V 5.342399 8.484238 177 V 5.370026 10.429367 178 V 5.432775 8.529024 179 V 5.791445 12.146965 180 V 6.885220 10.293622 181 V 6.979667 10.379347 182 V 7.031323 10.422399 183 V 7.163366 10.592347 184 V 7.322471 10.785193 185 V 23.909733 60.310784 186 V 23.942218 60.363686 187 V 24.072029 60.419785 188 V 35.606200 89.013027 189 V 49.946932 123.701514 Total kinetic energy from orbitals= 2.487422549828D+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 Storage needed: 108039 in NPA, 143674 in NBO ( 104856480 available) GSVD: LWork= 10191 too small for GESVD, short by 39870 words or 39870 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 -14.12799 2 N 1 S Val( 2S) 1.34464 -0.53624 3 N 1 S Ryd( 3S) 0.00458 0.97477 4 N 1 S Ryd( 4S) 0.00022 1.35265 5 N 1 S Ryd( 5S) 0.00000 34.98728 6 N 1 px Val( 2p) 1.22487 -0.17797 7 N 1 px Ryd( 3p) 0.00336 0.76129 8 N 1 px Ryd( 4p) 0.00054 0.82955 9 N 1 px Ryd( 5p) 0.00005 4.33717 10 N 1 py Val( 2p) 1.31555 -0.17603 11 N 1 py Ryd( 3p) 0.00211 0.60780 12 N 1 py Ryd( 4p) 0.00037 0.62989 13 N 1 py Ryd( 5p) 0.00006 4.31316 14 N 1 pz Val( 2p) 1.77291 -0.21577 15 N 1 pz Ryd( 3p) 0.00841 0.58219 16 N 1 pz Ryd( 4p) 0.00068 0.70199 17 N 1 pz Ryd( 5p) 0.00003 3.96478 18 N 1 dxy Ryd( 3d) 0.00067 1.52653 19 N 1 dxy Ryd( 4d) 0.00020 5.07982 20 N 1 dxz Ryd( 3d) 0.00307 1.48577 21 N 1 dxz Ryd( 4d) 0.00013 5.04338 22 N 1 dyz Ryd( 3d) 0.00360 1.37807 23 N 1 dyz Ryd( 4d) 0.00006 4.94101 24 N 1 dx2y2 Ryd( 3d) 0.00124 1.60909 25 N 1 dx2y2 Ryd( 4d) 0.00017 5.13040 26 N 1 dz2 Ryd( 3d) 0.00360 1.35939 27 N 1 dz2 Ryd( 4d) 0.00009 4.96415 28 C 2 S Cor( 1S) 1.99930 -10.05631 29 C 2 S Val( 2S) 1.00956 -0.22761 30 C 2 S Ryd( 4S) 0.00417 0.88385 31 C 2 S Ryd( 3S) 0.00079 0.82518 32 C 2 S Ryd( 5S) 0.00000 23.18776 33 C 2 px Val( 2p) 0.98366 -0.08052 34 C 2 px Ryd( 4p) 0.00258 0.74328 35 C 2 px Ryd( 3p) 0.00068 0.53742 36 C 2 px Ryd( 5p) 0.00013 2.90434 37 C 2 py Val( 2p) 1.05296 -0.08097 38 C 2 py Ryd( 4p) 0.00296 0.60444 39 C 2 py Ryd( 3p) 0.00031 0.39683 40 C 2 py Ryd( 5p) 0.00011 3.07038 41 C 2 pz Val( 2p) 1.12692 -0.08283 42 C 2 pz Ryd( 4p) 0.00290 0.64281 43 C 2 pz Ryd( 3p) 0.00019 0.39818 44 C 2 pz Ryd( 5p) 0.00011 3.00364 45 C 2 dxy Ryd( 3d) 0.00103 1.89764 46 C 2 dxy Ryd( 4d) 0.00022 2.98211 47 C 2 dxz Ryd( 3d) 0.00064 1.86070 48 C 2 dxz Ryd( 4d) 0.00013 2.79984 49 C 2 dyz Ryd( 3d) 0.00095 1.85143 50 C 2 dyz Ryd( 4d) 0.00025 2.85533 51 C 2 dx2y2 Ryd( 3d) 0.00101 1.99371 52 C 2 dx2y2 Ryd( 4d) 0.00031 3.03532 53 C 2 dz2 Ryd( 3d) 0.00156 1.97565 54 C 2 dz2 Ryd( 4d) 0.00013 3.04632 55 C 3 S Cor( 1S) 1.99922 -10.09358 56 C 3 S Val( 2S) 1.01302 -0.24779 57 C 3 S Ryd( 4S) 0.00455 0.85890 58 C 3 S Ryd( 3S) 0.00066 0.74977 59 C 3 S Ryd( 5S) 0.00001 23.10484 60 C 3 px Val( 2p) 1.04240 -0.09645 61 C 3 px Ryd( 4p) 0.00156 0.74153 62 C 3 px Ryd( 3p) 0.00073 0.28151 63 C 3 px Ryd( 5p) 0.00013 2.78768 64 C 3 py Val( 2p) 0.83295 -0.07861 65 C 3 py Ryd( 4p) 0.00371 0.69392 66 C 3 py Ryd( 3p) 0.00037 0.31271 67 C 3 py Ryd( 5p) 0.00021 2.94944 68 C 3 pz Val( 2p) 1.11990 -0.09205 69 C 3 pz Ryd( 4p) 0.00181 0.73041 70 C 3 pz Ryd( 3p) 0.00016 0.25237 71 C 3 pz Ryd( 5p) 0.00016 2.94548 72 C 3 dxy Ryd( 3d) 0.00161 1.76919 73 C 3 dxy Ryd( 4d) 0.00020 2.97360 74 C 3 dxz Ryd( 3d) 0.00089 1.73087 75 C 3 dxz Ryd( 4d) 0.00018 2.83305 76 C 3 dyz Ryd( 3d) 0.00121 1.72351 77 C 3 dyz Ryd( 4d) 0.00011 2.90063 78 C 3 dx2y2 Ryd( 3d) 0.00189 1.92076 79 C 3 dx2y2 Ryd( 4d) 0.00017 3.07795 80 C 3 dz2 Ryd( 3d) 0.00166 1.87063 81 C 3 dz2 Ryd( 4d) 0.00012 3.05760 82 O 4 S Cor( 1S) 1.99979 -18.92871 83 O 4 S Val( 2S) 1.68887 -0.90577 84 O 4 S Ryd( 3S) 0.00279 0.87428 85 O 4 S Ryd( 4S) 0.00020 1.56208 86 O 4 S Ryd( 5S) 0.00000 49.42559 87 O 4 px Val( 2p) 1.62112 -0.28885 88 O 4 px Ryd( 3p) 0.00300 0.67154 89 O 4 px Ryd( 4p) 0.00007 1.00760 90 O 4 px Ryd( 5p) 0.00002 5.23999 91 O 4 py Val( 2p) 1.58686 -0.29913 92 O 4 py Ryd( 3p) 0.00187 0.55111 93 O 4 py Ryd( 4p) 0.00043 0.84329 94 O 4 py Ryd( 5p) 0.00002 5.00383 95 O 4 pz Val( 2p) 1.84738 -0.30431 96 O 4 pz Ryd( 3p) 0.00198 0.54441 97 O 4 pz Ryd( 4p) 0.00018 0.92934 98 O 4 pz Ryd( 5p) 0.00002 4.99757 99 O 4 dxy Ryd( 3d) 0.00079 2.29327 100 O 4 dxy Ryd( 4d) 0.00003 6.97912 101 O 4 dxz Ryd( 3d) 0.00091 2.22378 102 O 4 dxz Ryd( 4d) 0.00002 6.86026 103 O 4 dyz Ryd( 3d) 0.00084 2.25139 104 O 4 dyz Ryd( 4d) 0.00002 6.94252 105 O 4 dx2y2 Ryd( 3d) 0.00077 2.38533 106 O 4 dx2y2 Ryd( 4d) 0.00005 7.03429 107 O 4 dz2 Ryd( 3d) 0.00123 2.12729 108 O 4 dz2 Ryd( 4d) 0.00003 6.80443 109 H 5 S Val( 1S) 0.53191 0.11502 110 H 5 S Ryd( 2S) 0.00064 0.78366 111 H 5 S Ryd( 3S) 0.00031 1.88933 112 H 5 px Ryd( 2p) 0.00098 2.44163 113 H 5 py Ryd( 2p) 0.00108 1.85290 114 H 5 pz Ryd( 2p) 0.00128 1.86674 115 C 6 S Cor( 1S) 1.99939 -10.04852 116 C 6 S Val( 2S) 1.06728 -0.24158 117 C 6 S Ryd( 4S) 0.00196 0.82089 118 C 6 S Ryd( 3S) 0.00043 0.67383 119 C 6 S Ryd( 5S) 0.00000 23.30648 120 C 6 px Val( 2p) 0.92144 -0.06655 121 C 6 px Ryd( 4p) 0.00233 0.58970 122 C 6 px Ryd( 3p) 0.00036 0.23779 123 C 6 px Ryd( 5p) 0.00008 2.99613 124 C 6 py Val( 2p) 1.19975 -0.09121 125 C 6 py Ryd( 4p) 0.00175 0.60659 126 C 6 py Ryd( 3p) 0.00013 0.24800 127 C 6 py Ryd( 5p) 0.00002 3.07307 128 C 6 pz Val( 2p) 1.15518 -0.08142 129 C 6 pz Ryd( 4p) 0.00188 0.57857 130 C 6 pz Ryd( 3p) 0.00008 0.24588 131 C 6 pz Ryd( 5p) 0.00007 3.03919 132 C 6 dxy Ryd( 4d) 0.00079 2.83449 133 C 6 dxy Ryd( 3d) 0.00005 2.30164 134 C 6 dxz Ryd( 4d) 0.00074 2.74035 135 C 6 dxz Ryd( 3d) 0.00005 2.32430 136 C 6 dyz Ryd( 4d) 0.00028 2.71965 137 C 6 dyz Ryd( 3d) 0.00008 2.42248 138 C 6 dx2y2 Ryd( 4d) 0.00070 2.80392 139 C 6 dx2y2 Ryd( 3d) 0.00010 2.43580 140 C 6 dz2 Ryd( 4d) 0.00101 2.84912 141 C 6 dz2 Ryd( 3d) 0.00003 2.32284 142 H 7 S Val( 1S) 0.80747 0.03305 143 H 7 S Ryd( 2S) 0.00039 0.55425 144 H 7 S Ryd( 3S) 0.00011 2.20268 145 H 7 px Ryd( 2p) 0.00021 2.17104 146 H 7 py Ryd( 2p) 0.00030 2.35433 147 H 7 pz Ryd( 2p) 0.00017 1.99400 148 H 8 S Val( 1S) 0.81854 0.02847 149 H 8 S Ryd( 2S) 0.00090 0.58832 150 H 8 S Ryd( 3S) 0.00013 2.19420 151 H 8 px Ryd( 2p) 0.00016 2.08386 152 H 8 py Ryd( 2p) 0.00039 2.54785 153 H 8 pz Ryd( 2p) 0.00013 1.91924 154 H 9 S Val( 1S) 0.84042 0.01937 155 H 9 S Ryd( 2S) 0.00233 0.57008 156 H 9 S Ryd( 3S) 0.00009 2.23182 157 H 9 px Ryd( 2p) 0.00012 1.88882 158 H 9 py Ryd( 2p) 0.00010 1.85602 159 H 9 pz Ryd( 2p) 0.00055 2.76529 160 H 10 S Val( 1S) 0.63566 0.10511 161 H 10 S Ryd( 2S) 0.00110 0.96895 162 H 10 S Ryd( 3S) 0.00022 2.13522 163 H 10 px Ryd( 2p) 0.00028 2.26624 164 H 10 py Ryd( 2p) 0.00029 2.78737 165 H 10 pz Ryd( 2p) 0.00050 2.04584 166 H 11 S Val( 1S) 0.83948 0.00527 167 H 11 S Ryd( 2S) 0.00131 0.62600 168 H 11 S Ryd( 3S) 0.00011 2.20127 169 H 11 px Ryd( 2p) 0.00022 2.37360 170 H 11 py Ryd( 2p) 0.00022 2.51664 171 H 11 pz Ryd( 2p) 0.00014 2.12125 172 H 12 S Val( 1S) 0.83250 0.01022 173 H 12 S Ryd( 2S) 0.00247 0.77057 174 H 12 S Ryd( 3S) 0.00012 2.05425 175 H 12 px Ryd( 2p) 0.00015 2.10226 176 H 12 py Ryd( 2p) 0.00004 2.07216 177 H 12 pz Ryd( 2p) 0.00038 2.85484 178 H 13 S Val( 1S) 0.81063 0.02427 179 H 13 S Ryd( 2S) 0.00099 0.68851 180 H 13 S Ryd( 3S) 0.00017 2.18430 181 H 13 px Ryd( 2p) 0.00016 2.25125 182 H 13 py Ryd( 2p) 0.00031 2.83447 183 H 13 pz Ryd( 2p) 0.00011 2.14344 184 H 14 S Val( 1S) 0.83102 0.02151 185 H 14 S Ryd( 2S) 0.00282 0.73919 186 H 14 S Ryd( 3S) 0.00015 2.15332 187 H 14 px Ryd( 2p) 0.00013 2.19530 188 H 14 py Ryd( 2p) 0.00011 2.15042 189 H 14 pz Ryd( 2p) 0.00041 2.86726 WARNING: 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 -0.69065 1.99947 5.65797 0.03321 7.69065 C 2 -0.19359 1.99930 4.17311 0.02118 6.19359 C 3 -0.02959 1.99922 4.00827 0.02210 6.02959 O 4 -0.75929 1.99979 6.74423 0.01527 8.75929 H 5 0.46379 0.00000 0.53191 0.00429 0.53621 C 6 -0.35597 1.99939 4.34365 0.01293 6.35597 H 7 0.19136 0.00000 0.80747 0.00117 0.80864 H 8 0.17975 0.00000 0.81854 0.00172 0.82025 H 9 0.15638 0.00000 0.84042 0.00320 0.84362 H 10 0.36195 0.00000 0.63566 0.00239 0.63805 H 11 0.15852 0.00000 0.83948 0.00199 0.84148 H 12 0.16434 0.00000 0.83250 0.00316 0.83566 H 13 0.18763 0.00000 0.81063 0.00174 0.81237 H 14 0.16536 0.00000 0.83102 0.00362 0.83464 ======================================================================= * Total * 0.00000 9.99717 31.87486 0.12797 42.00000 Natural Population -------------------------------------------------------- Core 9.99717 ( 99.9717% of 10) Valence 31.87486 ( 99.6089% of 32) Natural Minimal Basis 41.87203 ( 99.6953% of 42) Natural Rydberg Basis 0.12797 ( 0.3047% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.34)2p( 4.31)3p( 0.01)3d( 0.01) C 2 [core]2S( 1.01)2p( 3.16)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( 1.69)2p( 5.06)3p( 0.01) H 5 1S( 0.53) C 6 [core]2S( 1.07)2p( 3.28)4p( 0.01) H 7 1S( 0.81) H 8 1S( 0.82) H 9 1S( 0.84) H 10 1S( 0.64) H 11 1S( 0.84) H 12 1S( 0.83) 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 41.69978 0.30022 5 13 0 3 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99716 ( 99.972% of 10) Valence Lewis 31.70262 ( 99.071% of 32) ================== ============================ Total Lewis 41.69978 ( 99.285% of 42) ----------------------------------------------------- Valence non-Lewis 0.23360 ( 0.556% of 42) Rydberg non-Lewis 0.06662 ( 0.159% of 42) ================== ============================ Total non-Lewis 0.30022 ( 0.715% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98919) BD ( 1) N 1 - C 2 ( 59.92%) 0.7741* N 1 s( 30.44%)p 2.28( 69.36%)d 0.01( 0.20%) 0.0000 0.5514 0.0183 -0.0021 0.0000 -0.5058 0.0205 0.0111 -0.0021 0.5692 -0.0175 -0.0045 0.0028 0.3359 0.0030 -0.0098 -0.0010 -0.0140 -0.0042 -0.0233 -0.0023 0.0343 -0.0004 -0.0002 -0.0009 -0.0059 0.0013 ( 40.08%) 0.6331* C 2 s( 25.15%)p 2.97( 74.71%)d 0.01( 0.13%) 0.0001 0.5004 -0.0333 0.0059 0.0001 0.5251 -0.0193 -0.0078 -0.0014 -0.5914 0.0185 0.0050 -0.0017 -0.3470 0.0216 -0.0010 -0.0000 -0.0221 -0.0040 -0.0148 -0.0037 0.0214 -0.0009 -0.0035 -0.0012 -0.0104 0.0025 2. (1.99126) BD ( 1) N 1 - C 6 ( 60.42%) 0.7773* N 1 s( 30.45%)p 2.28( 69.33%)d 0.01( 0.23%) -0.0000 0.5511 0.0271 0.0008 -0.0000 0.7948 -0.0307 -0.0088 -0.0016 0.0304 0.0095 -0.0020 0.0016 0.2433 0.0125 -0.0091 -0.0018 0.0021 0.0005 0.0396 0.0010 0.0065 -0.0018 0.0217 0.0037 -0.0130 0.0011 ( 39.58%) 0.6292* C 6 s( 26.22%)p 2.81( 73.70%)d 0.00( 0.08%) 0.0002 0.5104 -0.0406 0.0034 -0.0001 -0.8158 0.0370 0.0097 0.0017 -0.0491 0.0152 -0.0034 -0.0036 -0.2579 0.0293 -0.0024 -0.0003 0.0024 0.0008 0.0163 -0.0002 0.0015 0.0005 0.0202 -0.0038 -0.0098 0.0006 3. (1.97982) BD ( 1) N 1 - H 10 ( 68.45%) 0.8274* N 1 s( 21.97%)p 3.54( 77.77%)d 0.01( 0.26%) 0.0002 -0.4686 0.0108 0.0000 0.0005 0.3273 -0.0099 -0.0030 -0.0005 0.8103 -0.0239 0.0044 -0.0001 -0.1146 -0.0145 0.0003 0.0023 -0.0155 -0.0057 0.0170 -0.0011 0.0361 -0.0011 0.0194 0.0050 0.0177 0.0009 ( 31.55%) 0.5617* H 10 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0046 -0.0005 -0.0085 -0.0163 0.0071 4. (1.98466) BD ( 1) C 2 - C 3 ( 50.10%) 0.7078* C 2 s( 28.25%)p 2.54( 71.66%)d 0.00( 0.09%) 0.0001 0.5309 -0.0243 -0.0026 0.0000 -0.7988 0.0083 0.0116 0.0042 -0.1092 -0.0093 0.0009 -0.0007 -0.2573 -0.0040 0.0039 -0.0007 0.0099 -0.0018 0.0163 -0.0014 0.0028 -0.0017 0.0201 0.0001 -0.0110 0.0015 ( 49.90%) 0.7064* C 3 s( 30.33%)p 2.29( 69.56%)d 0.00( 0.10%) 0.0002 0.5504 -0.0180 -0.0064 0.0001 0.7879 0.0026 -0.0157 0.0002 0.0958 -0.0094 -0.0056 0.0001 0.2554 0.0000 -0.0014 0.0022 -0.0027 0.0040 0.0159 -0.0006 0.0042 -0.0019 0.0257 -0.0012 -0.0083 -0.0011 5. (1.97555) BD ( 1) C 2 - H 13 ( 59.48%) 0.7712* C 2 s( 22.92%)p 3.36( 76.99%)d 0.00( 0.10%) -0.0001 0.4783 0.0198 -0.0011 -0.0000 0.2850 0.0032 0.0046 0.0001 0.7949 0.0131 0.0070 0.0025 -0.2375 -0.0110 -0.0023 -0.0021 0.0154 0.0004 0.0001 -0.0030 -0.0181 0.0017 -0.0163 -0.0040 -0.0115 -0.0001 ( 40.52%) 0.6366* H 13 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0021 -0.0003 -0.0059 -0.0172 0.0035 6. (1.98382) BD ( 1) C 2 - H 14 ( 59.19%) 0.7693* C 2 s( 23.91%)p 3.18( 75.99%)d 0.00( 0.10%) 0.0000 0.4884 0.0242 0.0011 -0.0001 0.0512 -0.0010 -0.0011 0.0001 -0.0528 -0.0074 -0.0016 -0.0011 0.8684 0.0143 0.0049 0.0011 0.0061 -0.0025 0.0028 -0.0009 -0.0072 0.0033 0.0052 -0.0058 0.0290 0.0030 ( 40.81%) 0.6389* H 14 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0080 -0.0003 -0.0009 -0.0007 -0.0194 7. (1.99548) BD ( 1) C 3 - O 4 ( 32.86%) 0.5733* C 3 s( 21.54%)p 3.63( 78.24%)d 0.01( 0.22%) 0.0001 0.4608 -0.0551 0.0068 -0.0010 -0.3150 0.0235 0.0002 -0.0007 -0.7793 0.0403 0.0017 0.0052 0.2709 -0.0173 0.0006 -0.0029 0.0281 -0.0003 -0.0052 -0.0046 -0.0190 -0.0090 -0.0222 -0.0114 -0.0185 -0.0010 ( 67.14%) 0.8194* O 4 s( 29.48%)p 2.39( 70.45%)d 0.00( 0.06%) 0.0000 0.5424 0.0253 -0.0037 -0.0001 0.2332 -0.0062 -0.0024 0.0021 0.7512 -0.0148 -0.0130 0.0000 -0.2921 0.0031 0.0067 0.0015 0.0013 0.0020 0.0013 -0.0019 -0.0195 -0.0012 -0.0147 -0.0029 -0.0038 -0.0011 8. (1.98620) BD ( 1) C 3 - H 11 ( 58.48%) 0.7647* C 3 s( 24.17%)p 3.13( 75.73%)d 0.00( 0.10%) -0.0001 0.4911 0.0224 0.0009 0.0003 -0.5231 -0.0046 -0.0060 0.0003 0.6134 0.0110 0.0040 0.0019 0.3274 0.0098 0.0017 0.0010 -0.0228 -0.0024 -0.0080 -0.0040 0.0178 0.0012 -0.0036 -0.0021 -0.0055 -0.0020 ( 41.52%) 0.6444* H 11 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0035 -0.0002 0.0118 -0.0132 -0.0062 9. (1.98648) BD ( 1) C 3 - H 12 ( 58.85%) 0.7672* C 3 s( 24.32%)p 3.11( 75.58%)d 0.00( 0.10%) 0.0000 -0.4925 -0.0251 -0.0023 -0.0002 0.0641 -0.0008 0.0018 0.0007 -0.0132 0.0040 0.0009 -0.0005 0.8668 0.0131 0.0042 0.0026 0.0030 -0.0008 -0.0015 0.0001 -0.0008 0.0005 -0.0048 0.0024 -0.0308 -0.0042 ( 41.15%) 0.6415* H 12 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0048 0.0004 -0.0010 0.0011 -0.0188 10. (1.98958) BD ( 1) O 4 - H 5 ( 73.41%) 0.8568* O 4 s( 20.81%)p 3.80( 79.11%)d 0.00( 0.08%) 0.0001 -0.4561 -0.0023 -0.0074 0.0000 0.7792 -0.0224 0.0048 -0.0002 0.2275 -0.0253 0.0052 0.0021 0.3620 -0.0013 0.0007 -0.0014 -0.0011 -0.0007 -0.0230 -0.0027 0.0021 -0.0029 -0.0158 -0.0045 0.0026 0.0002 ( 26.59%) 0.5157* H 5 s( 99.86%)p 0.00( 0.14%) -0.9993 0.0007 -0.0017 -0.0325 -0.0103 -0.0151 11. (1.99046) BD ( 1) C 6 - H 7 ( 59.62%) 0.7722* C 6 s( 24.34%)p 3.11( 75.61%)d 0.00( 0.05%) -0.0001 0.4933 0.0044 0.0004 0.0001 0.4595 0.0012 0.0039 -0.0008 -0.6457 -0.0150 -0.0023 -0.0006 -0.3574 -0.0084 -0.0007 -0.0005 -0.0151 0.0012 -0.0102 -0.0000 0.0107 -0.0040 -0.0063 0.0017 -0.0054 -0.0001 ( 40.38%) 0.6354* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0003 -0.0001 -0.0124 0.0154 0.0094 12. (1.99113) BD ( 1) C 6 - H 8 ( 59.29%) 0.7700* C 6 s( 24.42%)p 3.09( 75.53%)d 0.00( 0.06%) 0.0000 0.4940 0.0109 -0.0010 0.0001 0.3415 -0.0099 0.0022 0.0001 0.7587 0.0136 -0.0005 0.0012 -0.2504 -0.0031 -0.0012 -0.0012 0.0133 -0.0013 -0.0068 -0.0006 -0.0085 0.0040 -0.0129 0.0024 -0.0082 0.0018 ( 40.71%) 0.6380* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0023 -0.0001 -0.0097 -0.0183 0.0067 13. (1.99575) BD ( 1) C 6 - H 9 ( 58.70%) 0.7662* C 6 s( 25.17%)p 2.97( 74.77%)d 0.00( 0.06%) 0.0000 0.5016 0.0127 -0.0008 -0.0000 0.0440 -0.0159 0.0009 -0.0012 -0.0624 0.0030 -0.0009 -0.0003 0.8611 0.0085 0.0003 0.0002 -0.0012 -0.0010 0.0025 0.0010 -0.0028 0.0002 -0.0034 -0.0029 0.0227 -0.0036 ( 41.30%) 0.6426* H 9 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0067 -0.0000 -0.0027 0.0013 -0.0222 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 -0.0000 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 15. (1.99930) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0002 -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 16. (1.99922) CR ( 1) C 3 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 17. (1.99979) CR ( 1) O 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 -0.0001 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 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. (1.91693) LP ( 1) N 1 s( 17.17%)p 4.82( 82.67%)d 0.01( 0.16%) 0.0002 0.4133 -0.0285 0.0016 0.0004 -0.0148 -0.0049 0.0032 0.0021 0.1177 0.0051 0.0032 -0.0011 -0.9002 -0.0463 -0.0114 -0.0004 -0.0019 0.0006 -0.0032 0.0011 0.0097 -0.0011 0.0033 -0.0014 -0.0385 0.0040 20. (1.98415) LP ( 1) O 4 s( 49.53%)p 1.02( 50.43%)d 0.00( 0.04%) 0.0000 0.7036 -0.0144 -0.0013 0.0001 0.2926 0.0047 0.0016 0.0016 -0.4004 -0.0003 0.0022 -0.0009 0.5082 0.0055 0.0031 0.0016 0.0122 -0.0019 -0.0072 0.0001 0.0108 -0.0005 0.0029 -0.0004 -0.0073 0.0014 21. (1.96214) LP ( 2) O 4 s( 0.22%)p99.99( 99.71%)d 0.33( 0.07%) 0.0000 0.0468 -0.0014 -0.0007 0.0000 0.5011 0.0122 0.0013 -0.0005 -0.4706 -0.0098 -0.0007 0.0007 -0.7239 -0.0169 -0.0034 0.0014 0.0134 -0.0019 0.0023 -0.0011 -0.0001 -0.0009 -0.0021 0.0013 0.0227 -0.0035 22. (0.00546) RY*( 1) N 1 s( 22.37%)p 3.37( 75.39%)d 0.10( 2.25%) -0.0000 -0.0033 0.4686 0.0638 0.0034 -0.0025 0.2271 -0.0213 -0.0310 -0.0014 -0.1435 0.0129 0.0190 -0.0554 0.8041 -0.1720 0.0225 0.0299 -0.0383 0.0126 -0.0339 0.0181 -0.0578 -0.0228 0.0464 -0.0651 -0.0906 23. (0.00214) RY*( 2) N 1 s( 13.33%)p 6.06( 80.72%)d 0.45( 5.95%) 0.0000 -0.0073 0.3541 0.0888 0.0029 0.0091 0.6880 -0.2264 -0.0128 -0.0088 0.3491 -0.0429 0.0715 0.0034 -0.3804 -0.0919 0.0161 -0.0533 -0.1221 0.0648 0.0389 0.0261 -0.0427 0.1261 0.1265 -0.0146 0.0371 24. (0.00097) RY*( 3) N 1 s( 3.20%)p21.60( 69.22%)d 8.61( 27.58%) 0.0000 -0.0135 0.1440 -0.1053 -0.0057 -0.0156 -0.3264 0.2793 0.0264 -0.0103 0.5391 -0.4514 0.0471 -0.0079 0.0757 -0.0629 -0.0169 -0.1580 -0.2031 0.0331 -0.1769 0.3703 -0.1186 -0.0301 0.1575 0.0154 -0.0063 25. (0.00048) RY*( 4) N 1 s( 48.01%)p 0.60( 28.88%)d 0.48( 23.11%) -0.0000 0.0080 0.5393 -0.4347 0.0176 -0.0303 -0.2594 0.0226 -0.0587 0.0017 0.0045 0.2976 0.1752 -0.0183 -0.1639 0.2463 0.0974 0.2290 0.0186 0.2976 -0.1030 -0.1537 0.0493 -0.0918 0.0567 0.2018 0.0264 26. (0.00023) RY*( 5) N 1 s( 10.47%)p 4.13( 43.25%)d 4.42( 46.28%) 0.0000 -0.0041 0.2142 0.2425 -0.0003 0.0372 0.0962 0.5064 -0.1387 -0.0147 -0.1534 0.2622 -0.0311 0.0057 -0.2191 -0.0387 -0.0562 -0.0976 -0.0865 -0.3056 -0.0278 0.1636 0.0059 -0.5663 0.0052 -0.0604 0.0222 27. (0.00024) RY*( 6) N 1 s( 10.45%)p 1.66( 17.29%)d 6.92( 72.26%) -0.0000 0.0026 -0.0647 0.3167 -0.0027 -0.0166 -0.0857 -0.0754 0.0919 0.0218 0.2538 0.2071 -0.1146 0.0020 0.0580 -0.1625 -0.0216 -0.3240 0.2514 0.3046 -0.4518 -0.3301 0.2468 -0.1888 0.2266 0.0252 0.0011 28. (0.00016) RY*( 7) N 1 s( 9.67%)p 3.46( 33.45%)d 5.88( 56.88%) 0.0000 -0.0204 0.3002 0.0769 -0.0170 -0.0130 -0.0579 0.2588 0.1039 -0.0227 -0.3575 -0.2657 -0.0432 0.0089 -0.2011 0.0307 -0.1046 -0.0554 0.3541 0.0803 -0.1477 0.0235 0.0997 0.3884 0.1127 -0.4657 0.1454 29. (0.00012) RY*( 8) N 1 s( 14.51%)p 1.39( 20.19%)d 4.50( 65.31%) 0.0000 -0.0145 0.2072 0.3193 0.0014 -0.0301 -0.2984 0.0078 0.1192 0.0072 0.1588 0.1840 -0.1453 0.0081 -0.0484 -0.1149 -0.0427 -0.0471 -0.3979 0.2423 0.3222 -0.1746 -0.0295 0.1222 -0.4383 -0.3007 0.0346 30. (0.00006) RY*( 9) N 1 s( 0.90%)p57.74( 52.18%)d51.92( 46.92%) 31. (0.00005) RY*(10) N 1 s( 28.34%)p 0.95( 27.03%)d 1.57( 44.63%) 32. (0.00002) RY*(11) N 1 s( 3.61%)p 5.19( 18.72%)d21.52( 77.67%) 33. (0.00002) RY*(12) N 1 s( 8.74%)p 5.38( 47.05%)d 5.06( 44.20%) 34. (0.00000) RY*(13) N 1 s( 0.01%)p99.99( 76.81%)d99.99( 23.18%) 35. (0.00000) RY*(14) N 1 s( 5.04%)p 1.11( 5.61%)d17.75( 89.35%) 36. (0.00000) RY*(15) N 1 s( 5.09%)p15.19( 77.31%)d 3.46( 17.60%) 37. (0.00000) RY*(16) N 1 s( 99.73%)p 0.00( 0.22%)d 0.00( 0.04%) 38. (0.00001) RY*(17) N 1 s( 3.84%)p 4.86( 18.65%)d20.19( 77.51%) 39. (0.00000) RY*(18) N 1 s( 0.69%)p10.88( 7.47%)d99.99( 91.84%) 40. (0.00000) RY*(19) N 1 s( 3.19%)p25.29( 80.63%)d 5.08( 16.18%) 41. (0.00001) RY*(20) N 1 s( 7.81%)p 3.24( 25.29%)d 8.56( 66.90%) 42. (0.00000) RY*(21) N 1 s( 0.19%)p99.99( 92.87%)d36.69( 6.94%) 43. (0.00000) RY*(22) N 1 s( 0.78%)p 3.37( 2.64%)d99.99( 96.58%) 44. (0.00417) RY*( 1) C 2 s( 0.01%)p99.99( 95.97%)d99.99( 4.02%) -0.0000 0.0020 -0.0043 0.0102 -0.0004 0.0040 0.5909 0.1091 -0.0424 -0.0230 0.6205 -0.1097 0.0569 0.0090 -0.4394 0.0525 -0.0036 0.1000 0.0598 -0.0114 -0.0213 -0.0467 0.0717 -0.0362 -0.1238 -0.0123 -0.0438 45. (0.00341) RY*( 2) C 2 s( 49.28%)p 0.68( 33.38%)d 0.35( 17.34%) -0.0000 0.0042 0.7005 0.0449 0.0065 -0.0015 0.3710 -0.0685 -0.0139 -0.0278 -0.1636 -0.1096 -0.0055 -0.0418 0.3619 -0.1322 0.0389 0.1627 -0.0381 -0.0082 0.0166 -0.0754 0.2093 -0.0171 -0.1713 0.2254 0.1230 46. (0.00180) RY*( 3) C 2 s( 8.10%)p10.21( 82.71%)d 1.13( 9.19%) -0.0000 0.0097 0.2209 0.1792 -0.0069 0.0212 -0.1158 0.1998 -0.0428 -0.0252 -0.4873 -0.1229 0.0919 -0.0116 -0.7093 0.0358 0.0731 0.1315 -0.2159 0.0067 0.0239 -0.0630 0.0309 0.1082 -0.0952 0.0274 -0.0306 47. (0.00137) RY*( 4) C 2 s( 35.73%)p 1.06( 37.72%)d 0.74( 26.54%) 0.0000 -0.0077 -0.0253 0.5972 -0.0002 -0.0082 -0.3733 0.1600 0.0871 0.0140 0.3495 -0.1698 0.0093 -0.0068 0.1083 -0.0253 0.2023 0.0929 0.0853 -0.0616 -0.0947 0.0390 0.1568 0.3220 -0.0767 0.2851 0.1407 48. (0.00062) RY*( 5) C 2 s( 15.16%)p 3.98( 60.28%)d 1.62( 24.56%) -0.0000 0.0060 0.1739 0.3472 -0.0270 -0.0223 0.0551 -0.6873 0.0737 0.0071 0.0486 0.2180 0.0545 0.0031 -0.1795 0.1128 0.1537 -0.2456 -0.1050 -0.3236 -0.0641 0.1785 -0.0754 -0.0924 0.1210 -0.0683 0.0058 49. (0.00044) RY*( 6) C 2 s( 31.18%)p 0.29( 9.13%)d 1.91( 59.69%) -0.0000 -0.0031 -0.2655 0.4912 0.0063 0.0046 0.1378 -0.1150 0.1307 -0.0077 -0.0911 -0.0026 0.0382 0.0101 0.1227 -0.1176 -0.0564 0.0725 -0.1876 0.3174 0.2493 -0.4505 0.1812 -0.2747 -0.0484 -0.2696 -0.0853 50. (0.00036) RY*( 7) C 2 s( 19.82%)p 2.77( 54.82%)d 1.28( 25.37%) -0.0000 -0.0026 0.3713 -0.2420 -0.0417 -0.0140 -0.4549 -0.0696 0.2694 -0.0204 0.3629 0.2196 0.2554 -0.0016 -0.0711 -0.1065 0.0411 0.1087 -0.1179 0.1931 0.1443 -0.0740 -0.0355 -0.1230 -0.2855 -0.1468 -0.2118 51. (0.00020) RY*( 8) C 2 s( 5.52%)p 5.99( 33.06%)d11.12( 61.42%) -0.0000 0.0084 0.2277 -0.0485 0.0306 -0.0079 -0.1985 -0.1048 0.1280 -0.0124 0.0324 -0.3535 -0.2822 -0.0080 -0.1900 0.1308 -0.0686 -0.3629 0.4689 0.2179 -0.1154 -0.2698 0.1579 -0.2694 0.1609 0.0223 0.0720 52. (0.00015) RY*( 9) C 2 s( 6.50%)p 5.53( 35.97%)d 8.85( 57.53%) -0.0000 -0.0085 0.1920 0.1634 0.0372 -0.0042 -0.0410 0.2734 -0.1515 -0.0040 0.0367 0.1841 -0.0423 0.0118 0.1306 0.4126 -0.1892 -0.0656 -0.1280 0.0145 -0.4693 0.0555 0.1321 -0.0394 -0.1373 -0.5266 0.1259 53. (0.00014) RY*(10) C 2 s( 0.74%)p45.49( 33.44%)d89.56( 65.83%) 0.0000 -0.0018 0.0079 0.0820 0.0238 0.0183 0.1853 -0.0870 0.3654 0.0095 -0.0998 0.1154 -0.2544 0.0049 -0.0671 -0.1851 -0.1782 -0.2124 0.1710 0.3100 0.0243 0.1710 -0.2275 0.4948 -0.3501 -0.1666 0.1051 54. (0.00011) RY*(11) C 2 s( 0.33%)p85.96( 28.72%)d99.99( 70.95%) -0.0000 0.0014 0.0337 0.0108 0.0456 -0.0152 -0.1134 0.1302 0.1644 -0.0010 0.0458 -0.1320 -0.2922 0.0101 -0.0278 -0.1598 -0.3142 0.0655 0.0146 -0.6648 0.3671 -0.0247 0.0428 -0.1169 -0.1390 -0.2539 0.1687 55. (0.00007) RY*(12) C 2 s( 1.64%)p23.97( 39.22%)d36.15( 59.14%) 56. (0.00002) RY*(13) C 2 s( 0.97%)p27.75( 26.83%)d74.68( 72.20%) 57. (0.00001) RY*(14) C 2 s( 3.96%)p15.15( 59.97%)d 9.11( 36.07%) 58. (0.00000) RY*(15) C 2 s( 98.76%)p 0.01( 0.79%)d 0.00( 0.46%) 59. (0.00000) RY*(16) C 2 s( 0.38%)p99.99( 59.06%)d99.99( 40.56%) 60. (0.00000) RY*(17) C 2 s( 3.17%)p 3.57( 11.31%)d26.96( 85.52%) 61. (0.00000) RY*(18) C 2 s( 8.10%)p 2.67( 21.61%)d 8.68( 70.29%) 62. (0.00000) RY*(19) C 2 s( 2.58%)p33.43( 86.33%)d 4.29( 11.08%) 63. (0.00000) RY*(20) C 2 s( 5.57%)p 0.85( 4.74%)d16.10( 89.69%) 64. (0.00000) RY*(21) C 2 s( 0.49%)p99.99( 77.64%)d44.69( 21.87%) 65. (0.00000) RY*(22) C 2 s( 1.80%)p 4.42( 7.94%)d50.28( 90.26%) 66. (0.00378) RY*( 1) C 3 s( 23.76%)p 2.53( 60.13%)d 0.68( 16.11%) -0.0000 0.0169 0.4756 0.1041 -0.0180 -0.0034 0.3128 0.1651 0.0232 -0.0427 -0.6641 0.1145 0.1217 0.0318 0.0340 -0.0043 -0.0526 -0.2491 0.1619 -0.0453 0.0748 -0.0730 0.0516 -0.1509 0.0126 0.1766 -0.0559 67. (0.00211) RY*( 2) C 3 s( 6.39%)p13.09( 83.66%)d 1.56( 9.95%) -0.0000 0.0118 0.2481 0.0460 -0.0078 -0.0003 -0.5076 -0.0116 0.0321 -0.0468 0.0834 -0.0890 0.1686 0.0031 0.7206 -0.1143 -0.0032 -0.2755 0.0076 0.0265 -0.0958 -0.0199 0.0505 0.0839 -0.0008 -0.0094 -0.0596 68. (0.00202) RY*( 3) C 3 s( 4.64%)p10.63( 49.29%)d 9.93( 46.07%) -0.0000 -0.0006 0.2028 -0.0711 -0.0140 0.0390 0.2218 0.2414 -0.0827 0.0175 0.5364 0.2671 0.1151 -0.0085 0.0615 0.0237 -0.0088 -0.1288 -0.0952 -0.0751 0.0121 -0.1813 0.0551 -0.6003 0.1516 -0.0971 -0.0235 69. (0.00144) RY*( 4) C 3 s( 1.26%)p 7.27( 9.18%)d70.91( 89.56%) -0.0000 0.0031 -0.0523 0.0985 -0.0136 0.0051 -0.0970 0.1061 0.0388 0.0161 0.1070 0.0688 -0.0501 0.0096 -0.0034 0.0217 -0.2237 0.0580 0.1494 -0.5300 0.2136 -0.6011 0.0172 0.2649 0.0072 0.2415 0.2307 70. (0.00102) RY*( 5) C 3 s( 27.58%)p 1.51( 41.72%)d 1.11( 30.70%) 0.0000 -0.0063 0.4164 -0.3199 0.0000 -0.0014 -0.1238 -0.3007 0.0673 -0.0306 0.2348 -0.1391 0.1102 0.0269 -0.3605 0.2735 -0.1178 -0.2886 -0.1269 0.1942 0.0375 -0.0396 -0.0841 0.1337 -0.0521 0.3700 0.0484 71. (0.00084) RY*( 6) C 3 s( 38.26%)p 0.90( 34.33%)d 0.72( 27.41%) -0.0000 0.0012 -0.0139 0.6175 0.0344 0.0118 -0.2264 0.3214 -0.1755 -0.0087 0.1303 -0.2405 -0.1193 0.0115 -0.2582 -0.0422 0.0091 -0.2859 -0.0855 -0.0381 0.2218 0.2787 -0.0843 -0.0885 0.0047 0.2025 -0.0281 72. (0.00041) RY*( 7) C 3 s( 22.03%)p 2.57( 56.54%)d 0.97( 21.43%) 0.0000 -0.0089 0.2635 0.3876 -0.0227 -0.0009 0.4211 -0.2514 -0.3799 -0.0010 0.2308 0.0736 -0.1190 0.0058 0.2177 -0.0693 -0.2355 0.2191 -0.0787 0.2103 -0.0774 -0.0052 0.0660 0.3010 -0.0812 0.0876 -0.0262 73. (0.00025) RY*( 8) C 3 s( 3.43%)p18.96( 65.07%)d 9.18( 31.50%) -0.0000 0.0087 0.0280 0.1694 -0.0690 -0.0016 -0.4985 0.0284 -0.2114 0.0071 -0.1876 0.3296 0.1651 0.0055 -0.1652 0.2712 -0.2910 0.3575 0.0305 0.3246 -0.0506 -0.1299 0.1130 -0.1878 0.0994 -0.0386 0.0456 74. (0.00005) RY*( 9) C 3 s( 1.86%)p37.39( 69.57%)d15.35( 28.57%) 75. (0.00003) RY*(10) C 3 s( 20.61%)p 1.41( 29.13%)d 2.44( 50.26%) 76. (0.00000) RY*(11) C 3 s( 1.36%)p66.09( 90.07%)d 6.29( 8.57%) 77. (0.00001) RY*(12) C 3 s( 7.54%)p10.93( 82.36%)d 1.34( 10.11%) 78. (0.00000) RY*(13) C 3 s( 98.57%)p 0.01( 0.80%)d 0.01( 0.63%) 79. (0.00001) RY*(14) C 3 s( 3.17%)p 3.50( 11.10%)d27.00( 85.72%) 80. (0.00000) RY*(15) C 3 s( 8.06%)p 8.33( 67.14%)d 3.08( 24.80%) 81. (0.00000) RY*(16) C 3 s( 1.61%)p 4.34( 6.98%)d56.87( 91.41%) 82. (0.00001) RY*(17) C 3 s( 1.70%)p35.92( 61.07%)d21.90( 37.23%) 83. (0.00000) RY*(18) C 3 s( 0.52%)p 4.69( 2.45%)d99.99( 97.02%) 84. (0.00000) RY*(19) C 3 s( 17.32%)p 3.24( 56.09%)d 1.54( 26.59%) 85. (0.00000) RY*(20) C 3 s( 0.61%)p 4.52( 2.76%)d99.99( 96.63%) 86. (0.00001) RY*(21) C 3 s( 4.38%)p 2.50( 10.97%)d19.31( 84.64%) 87. (0.00000) RY*(22) C 3 s( 4.96%)p 2.11( 10.49%)d17.04( 84.55%) 88. (0.00307) RY*( 1) O 4 s( 38.10%)p 1.51( 57.42%)d 0.12( 4.47%) -0.0000 0.0027 0.6104 0.0921 0.0028 -0.0049 -0.7287 -0.0002 -0.0142 -0.0225 0.0963 -0.0886 0.0309 0.0008 -0.1331 0.0774 -0.0267 0.1586 0.0320 0.0014 -0.0011 0.0782 0.0016 0.1032 0.0106 -0.0368 -0.0182 89. (0.00170) RY*( 2) O 4 s( 0.56%)p99.99( 91.42%)d14.21( 8.01%) -0.0000 0.0029 0.0748 0.0065 0.0004 -0.0121 0.1770 -0.0551 0.0059 0.0033 -0.3721 0.0733 -0.0105 0.0112 -0.8496 0.1152 -0.0240 -0.0499 0.0164 0.0886 0.0219 0.1824 0.0339 -0.0966 -0.0245 -0.1563 -0.0163 90. (0.00057) RY*( 3) O 4 s( 59.80%)p 0.48( 28.86%)d 0.19( 11.34%) 0.0000 -0.0046 0.7299 -0.2554 0.0051 0.0068 0.4920 0.0074 0.0532 -0.0121 0.0451 0.0441 0.1077 0.0135 0.1623 0.0084 -0.0351 -0.2905 0.0482 -0.0289 0.0308 0.0784 -0.0366 -0.0367 -0.0054 0.1255 -0.0184 91. (0.00036) RY*( 4) O 4 s( 7.97%)p10.52( 83.84%)d 1.03( 8.19%) -0.0000 -0.0075 0.1125 0.2588 -0.0031 -0.0138 0.0726 0.0445 -0.0416 -0.0179 -0.7055 -0.4189 -0.0516 -0.0033 0.3528 0.1677 -0.0217 0.0927 0.0167 -0.0825 0.0420 0.0119 -0.0110 0.0124 -0.0034 -0.2454 0.0618 92. (0.00012) RY*( 5) O 4 s( 5.34%)p 9.47( 50.60%)d 8.25( 44.06%) -0.0000 0.0041 0.0956 0.2096 -0.0181 -0.0142 -0.1417 -0.1894 0.0489 -0.0161 -0.2213 0.5705 -0.1139 0.0005 0.1690 0.1622 0.0703 -0.0478 -0.1226 0.0850 -0.0661 -0.2200 -0.0316 -0.5905 -0.0432 0.1067 -0.0189 93. (0.00004) RY*( 6) O 4 s( 14.05%)p 3.37( 47.35%)d 2.75( 38.60%) 94. (0.00002) RY*( 7) O 4 s( 3.40%)p12.75( 43.36%)d15.66( 53.24%) 95. (0.00002) RY*( 8) O 4 s( 3.62%)p18.00( 65.21%)d 8.61( 31.17%) 96. (0.00000) RY*( 9) O 4 s( 0.58%)p99.99( 87.62%)d20.34( 11.80%) 97. (0.00000) RY*(10) O 4 s( 0.92%)p87.54( 80.33%)d20.44( 18.75%) 98. (0.00000) RY*(11) O 4 s( 0.11%)p99.99( 97.99%)d17.70( 1.91%) 99. (0.00000) RY*(12) O 4 s( 0.13%)p99.99( 95.27%)d36.82( 4.60%) 100. (0.00000) RY*(13) O 4 s( 99.90%)p 0.00( 0.02%)d 0.00( 0.08%) 101. (0.00000) RY*(14) O 4 s( 0.03%)p99.99( 5.57%)d99.99( 94.40%) 102. (0.00000) RY*(15) O 4 s( 0.17%)p30.38( 5.13%)d99.99( 94.70%) 103. (0.00000) RY*(16) O 4 s( 0.10%)p11.45( 1.10%)d99.99( 98.80%) 104. (0.00000) RY*(17) O 4 s( 0.90%)p27.31( 24.52%)d83.08( 74.59%) 105. (0.00000) RY*(18) O 4 s( 0.39%)p 4.64( 1.81%)d99.99( 97.80%) 106. (0.00001) RY*(19) O 4 s( 61.95%)p 0.36( 22.13%)d 0.26( 15.91%) 107. (0.00000) RY*(20) O 4 s( 0.15%)p14.51( 2.11%)d99.99( 97.74%) 108. (0.00000) RY*(21) O 4 s( 1.68%)p 4.81( 8.08%)d53.69( 90.24%) 109. (0.00000) RY*(22) O 4 s( 0.12%)p 4.57( 0.55%)d99.99( 99.33%) 110. (0.00167) RY*( 1) H 5 s( 0.05%)p99.99( 99.95%) -0.0002 0.0211 -0.0097 -0.4855 0.4774 0.7320 111. (0.00110) RY*( 2) H 5 s( 28.37%)p 2.52( 71.63%) -0.0003 0.4872 0.2153 0.0024 0.7044 -0.4690 112. (0.00055) RY*( 3) H 5 s( 80.47%)p 0.24( 19.53%) 0.0094 0.8242 -0.3540 -0.1787 -0.3897 0.1073 113. (0.00023) RY*( 4) H 5 s( 87.23%)p 0.15( 12.77%) 0.0007 0.2121 0.9096 -0.0472 -0.3078 0.1753 114. (0.00002) RY*( 5) H 5 s( 4.02%)p23.89( 95.98%) 115. (0.00289) RY*( 1) C 6 s( 10.67%)p 6.64( 70.83%)d 1.73( 18.50%) -0.0000 -0.0036 0.3013 0.1260 0.0047 -0.0099 -0.4859 -0.1496 -0.0088 -0.0212 0.5739 -0.0449 0.0365 -0.0245 0.3271 -0.0615 0.0722 0.1706 -0.0139 0.2299 0.0537 0.0488 0.0728 -0.1659 -0.1163 0.2241 0.0313 116. (0.00124) RY*( 2) C 6 s( 3.45%)p16.39( 56.57%)d11.58( 39.98%) -0.0000 0.0087 0.1608 -0.0909 -0.0178 -0.0310 -0.3000 0.1088 0.1451 -0.0141 0.2384 -0.1408 0.0470 0.0027 -0.5957 0.0836 -0.0300 0.3641 0.1251 -0.3300 -0.1190 0.0920 0.1014 0.1308 0.1349 -0.2728 0.0034 117. (0.00115) RY*( 3) C 6 s( 24.45%)p 2.31( 56.57%)d 0.78( 18.98%) -0.0000 0.0141 0.1484 0.4711 -0.0177 -0.0293 -0.1978 -0.3012 0.1807 0.0071 -0.2271 0.1800 0.0544 -0.0121 -0.5077 0.1374 0.1964 -0.2690 -0.1422 0.2007 0.0167 -0.0649 -0.0794 -0.0329 -0.0678 0.2010 0.0084 118. (0.00036) RY*( 4) C 6 s( 33.26%)p 1.31( 43.58%)d 0.70( 23.16%) 0.0000 -0.0033 -0.2259 0.5294 0.0355 0.0214 0.2871 -0.4407 -0.1139 -0.0033 0.2420 0.1447 0.0206 0.0158 0.1450 0.1727 -0.1211 0.1671 -0.0431 -0.2801 -0.1551 0.1649 0.1350 0.0349 0.0364 -0.2262 -0.0148 119. (0.00018) RY*( 5) C 6 s( 0.19%)p99.99( 78.86%)d99.99( 20.95%) 0.0000 -0.0058 0.0010 0.0338 -0.0273 0.0292 0.5762 0.0235 0.1159 -0.0009 0.4246 -0.4319 0.0396 0.0069 -0.2362 0.0351 0.1276 -0.0050 0.0533 0.3188 -0.0233 -0.0735 -0.0580 0.1626 0.0534 0.2399 0.0939 120. (0.00007) RY*( 6) C 6 s( 8.25%)p 4.46( 36.77%)d 6.66( 54.97%) 121. (0.00000) RY*( 7) C 6 s( 99.66%)p 0.00( 0.24%)d 0.00( 0.11%) 122. (0.00001) RY*( 8) C 6 s( 4.23%)p21.99( 93.12%)d 0.63( 2.65%) 123. (0.00000) RY*( 9) C 6 s( 0.36%)p99.99( 99.52%)d 0.31( 0.11%) 124. (0.00000) RY*(10) C 6 s( 55.18%)p 0.77( 42.31%)d 0.05( 2.51%) 125. (0.00001) RY*(11) C 6 s( 50.83%)p 0.83( 42.09%)d 0.14( 7.08%) 126. (0.00000) RY*(12) C 6 s( 1.55%)p59.70( 92.74%)d 3.67( 5.70%) 127. (0.00000) RY*(13) C 6 s( 1.06%)p19.75( 20.97%)d73.45( 77.97%) 128. (0.00000) RY*(14) C 6 s( 2.01%)p 1.07( 2.16%)d47.68( 95.83%) 129. (0.00000) RY*(15) C 6 s( 1.41%)p68.06( 95.95%)d 1.87( 2.64%) 130. (0.00000) RY*(16) C 6 s( 0.21%)p99.99( 30.04%)d99.99( 69.75%) 131. (0.00000) RY*(17) C 6 s( 0.32%)p 4.49( 1.46%)d99.99( 98.22%) 132. (0.00000) RY*(18) C 6 s( 0.03%)p79.43( 2.37%)d99.99( 97.60%) 133. (0.00000) RY*(19) C 6 s( 0.52%)p13.00( 6.70%)d99.99( 92.79%) 134. (0.00001) RY*(20) C 6 s( 1.08%)p 2.53( 2.72%)d89.46( 96.21%) 135. (0.00000) RY*(21) C 6 s( 0.94%)p21.13( 19.94%)d83.84( 79.12%) 136. (0.00000) RY*(22) C 6 s( 0.19%)p25.80( 4.87%)d99.99( 94.94%) 137. (0.00040) RY*( 1) H 7 s( 96.27%)p 0.04( 3.73%) -0.0026 0.9812 -0.0050 -0.1925 -0.0133 0.0034 138. (0.00017) RY*( 2) H 7 s( 14.04%)p 6.12( 85.96%) -0.0001 0.1081 0.3587 0.4884 0.6602 -0.4304 139. (0.00010) RY*( 3) H 7 s( 74.37%)p 0.34( 25.63%) 0.0009 -0.0760 0.8590 -0.3939 -0.2712 -0.1662 140. (0.00009) RY*( 4) H 7 s( 12.89%)p 6.76( 87.11%) 141. (0.00002) RY*( 5) H 7 s( 2.48%)p39.33( 97.52%) 142. (0.00092) RY*( 1) H 8 s( 98.32%)p 0.02( 1.68%) -0.0011 0.9916 -0.0034 -0.0803 0.0944 -0.0380 143. (0.00017) RY*( 2) H 8 s( 45.52%)p 1.20( 54.48%) -0.0030 0.0658 0.6714 0.3791 -0.5010 -0.3875 144. (0.00011) RY*( 3) H 8 s( 40.53%)p 1.47( 59.47%) -0.0004 -0.0862 0.6307 -0.6997 0.3234 -0.0243 145. (0.00008) RY*( 4) H 8 s( 7.12%)p13.05( 92.88%) 146. (0.00003) RY*( 5) H 8 s( 8.56%)p10.68( 91.44%) 147. (0.00243) RY*( 1) H 9 s( 97.55%)p 0.03( 2.45%) -0.0043 0.9877 -0.0007 -0.1023 -0.0039 0.1184 148. (0.00013) RY*( 2) H 9 s( 38.37%)p 1.61( 61.63%) -0.0048 0.0497 0.6175 0.1888 -0.7122 -0.2708 149. (0.00011) RY*( 3) H 9 s( 21.63%)p 3.62( 78.37%) -0.0015 -0.0918 0.4560 -0.8722 0.1504 0.0192 150. (0.00008) RY*( 4) H 9 s( 14.79%)p 5.76( 85.21%) 151. (0.00004) RY*( 5) H 9 s( 27.70%)p 2.61( 72.30%) 152. (0.00120) RY*( 1) H 10 s( 89.92%)p 0.11( 10.08%) -0.0071 0.9476 0.0350 0.1648 0.1719 0.2100 153. (0.00053) RY*( 2) H 10 s( 20.18%)p 3.96( 79.82%) 0.0028 -0.2620 0.3649 0.1169 0.2052 0.8617 154. (0.00025) RY*( 3) H 10 s( 10.85%)p 8.22( 89.15%) -0.0008 -0.0398 0.3269 0.8196 -0.4418 -0.1566 155. (0.00016) RY*( 4) H 10 s( 73.87%)p 0.35( 26.13%) 0.0028 0.1176 0.8514 -0.4383 -0.1088 -0.2394 156. (0.00003) RY*( 5) H 10 s( 5.22%)p18.15( 94.78%) 157. (0.00134) RY*( 1) H 11 s( 98.78%)p 0.01( 1.22%) 0.0041 0.9939 -0.0027 -0.0887 -0.0053 -0.0654 158. (0.00015) RY*( 2) H 11 s( 40.03%)p 1.50( 59.97%) -0.0010 0.0845 0.6270 0.4753 0.0309 0.6107 159. (0.00009) RY*( 3) H 11 s( 39.76%)p 1.52( 60.24%) 160. (0.00007) RY*( 4) H 11 s( 7.98%)p11.53( 92.02%) 161. (0.00004) RY*( 5) H 11 s( 13.48%)p 6.42( 86.52%) 162. (0.00249) RY*( 1) H 12 s( 99.93%)p 0.00( 0.07%) -0.0049 0.9996 -0.0009 0.0094 0.0252 0.0052 163. (0.00016) RY*( 2) H 12 s( 5.90%)p15.94( 94.10%) -0.0046 -0.0025 0.2429 0.9112 -0.2734 0.1893 164. (0.00013) RY*( 3) H 12 s( 90.64%)p 0.10( 9.36%) -0.0005 0.0053 0.9520 -0.2897 -0.0803 0.0571 165. (0.00006) RY*( 4) H 12 s( 0.59%)p99.99( 99.41%) 166. (0.00002) RY*( 5) H 12 s( 2.99%)p32.48( 97.01%) 167. (0.00100) RY*( 1) H 13 s( 99.79%)p 0.00( 0.21%) -0.0026 0.9990 -0.0000 -0.0297 -0.0149 0.0313 168. (0.00025) RY*( 2) H 13 s( 57.26%)p 0.75( 42.74%) -0.0042 -0.0039 0.7567 -0.4757 -0.1773 -0.4120 169. (0.00009) RY*( 3) H 13 s( 6.57%)p14.23( 93.43%) 170. (0.00007) RY*( 4) H 13 s( 25.71%)p 2.89( 74.29%) 171. (0.00004) RY*( 5) H 13 s( 10.71%)p 8.34( 89.29%) 172. (0.00289) RY*( 1) H 14 s( 99.42%)p 0.01( 0.58%) -0.0075 0.9971 -0.0001 0.0111 -0.0697 0.0287 173. (0.00019) RY*( 2) H 14 s( 67.80%)p 0.47( 32.20%) -0.0034 -0.0061 0.8234 -0.4939 -0.2319 -0.1558 174. (0.00012) RY*( 3) H 14 s( 10.38%)p 8.64( 89.62%) 0.0041 -0.0525 0.3178 0.7415 -0.5636 0.1695 175. (0.00007) RY*( 4) H 14 s( 21.82%)p 3.58( 78.18%) 176. (0.00007) RY*( 5) H 14 s( 0.61%)p99.99( 99.39%) 177. (0.01687) BD*( 1) N 1 - C 2 ( 40.08%) 0.6331* N 1 s( 30.44%)p 2.28( 69.36%)d 0.01( 0.20%) -0.0000 -0.5514 -0.0183 0.0021 -0.0000 0.5058 -0.0205 -0.0111 0.0021 -0.5692 0.0175 0.0045 -0.0028 -0.3359 -0.0030 0.0098 0.0010 0.0140 0.0042 0.0233 0.0023 -0.0343 0.0004 0.0002 0.0009 0.0059 -0.0013 ( 59.92%) -0.7741* C 2 s( 25.15%)p 2.97( 74.71%)d 0.01( 0.13%) -0.0001 -0.5004 0.0333 -0.0059 -0.0001 -0.5251 0.0193 0.0078 0.0014 0.5914 -0.0185 -0.0050 0.0017 0.3470 -0.0216 0.0010 0.0000 0.0221 0.0040 0.0148 0.0037 -0.0214 0.0009 0.0035 0.0012 0.0104 -0.0025 178. (0.00550) BD*( 1) N 1 - C 6 ( 39.58%) 0.6292* N 1 s( 30.45%)p 2.28( 69.33%)d 0.01( 0.23%) 0.0000 -0.5511 -0.0271 -0.0008 0.0000 -0.7948 0.0307 0.0088 0.0016 -0.0304 -0.0095 0.0020 -0.0016 -0.2433 -0.0125 0.0091 0.0018 -0.0021 -0.0005 -0.0396 -0.0010 -0.0065 0.0018 -0.0217 -0.0037 0.0130 -0.0011 ( 60.42%) -0.7773* C 6 s( 26.22%)p 2.81( 73.70%)d 0.00( 0.08%) -0.0002 -0.5104 0.0406 -0.0034 0.0001 0.8158 -0.0370 -0.0097 -0.0017 0.0491 -0.0152 0.0034 0.0036 0.2579 -0.0293 0.0024 0.0003 -0.0024 -0.0008 -0.0163 0.0002 -0.0015 -0.0005 -0.0202 0.0038 0.0098 -0.0006 179. (0.01649) BD*( 1) N 1 - H 10 ( 31.55%) 0.5617* N 1 s( 21.97%)p 3.54( 77.77%)d 0.01( 0.26%) -0.0002 0.4686 -0.0108 -0.0000 -0.0005 -0.3273 0.0099 0.0030 0.0005 -0.8103 0.0239 -0.0044 0.0001 0.1146 0.0145 -0.0003 -0.0023 0.0155 0.0057 -0.0170 0.0011 -0.0361 0.0011 -0.0194 -0.0050 -0.0177 -0.0009 ( 68.45%) -0.8274* H 10 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0046 0.0005 0.0085 0.0163 -0.0071 180. (0.01700) BD*( 1) C 2 - C 3 ( 49.90%) 0.7064* C 2 s( 28.25%)p 2.54( 71.66%)d 0.00( 0.09%) -0.0001 -0.5309 0.0243 0.0026 -0.0000 0.7988 -0.0083 -0.0116 -0.0042 0.1092 0.0093 -0.0009 0.0007 0.2573 0.0040 -0.0039 0.0007 -0.0099 0.0018 -0.0163 0.0014 -0.0028 0.0017 -0.0201 -0.0001 0.0110 -0.0015 ( 50.10%) -0.7078* C 3 s( 30.33%)p 2.29( 69.56%)d 0.00( 0.10%) -0.0002 -0.5504 0.0180 0.0064 -0.0001 -0.7879 -0.0026 0.0157 -0.0002 -0.0958 0.0094 0.0056 -0.0001 -0.2554 -0.0000 0.0014 -0.0022 0.0027 -0.0040 -0.0159 0.0006 -0.0042 0.0019 -0.0257 0.0012 0.0083 0.0011 181. (0.01747) BD*( 1) C 2 - H 13 ( 40.52%) 0.6366* C 2 s( 22.92%)p 3.36( 76.99%)d 0.00( 0.10%) 0.0001 -0.4783 -0.0198 0.0011 0.0000 -0.2850 -0.0032 -0.0046 -0.0001 -0.7949 -0.0131 -0.0070 -0.0025 0.2375 0.0110 0.0023 0.0021 -0.0154 -0.0004 -0.0001 0.0030 0.0181 -0.0017 0.0163 0.0040 0.0115 0.0001 ( 59.48%) -0.7712* H 13 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0021 0.0003 0.0059 0.0172 -0.0035 182. (0.03654) BD*( 1) C 2 - H 14 ( 40.81%) 0.6389* C 2 s( 23.91%)p 3.18( 75.99%)d 0.00( 0.10%) -0.0000 -0.4884 -0.0242 -0.0011 0.0001 -0.0512 0.0010 0.0011 -0.0001 0.0528 0.0074 0.0016 0.0011 -0.8684 -0.0143 -0.0049 -0.0011 -0.0061 0.0025 -0.0028 0.0009 0.0072 -0.0033 -0.0052 0.0058 -0.0290 -0.0030 ( 59.19%) -0.7693* H 14 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0080 0.0003 0.0009 0.0007 0.0194 183. (0.01742) BD*( 1) C 3 - O 4 ( 67.14%) 0.8194* C 3 s( 21.54%)p 3.63( 78.24%)d 0.01( 0.22%) 0.0001 0.4608 -0.0551 0.0068 -0.0010 -0.3150 0.0235 0.0002 -0.0007 -0.7793 0.0403 0.0017 0.0052 0.2709 -0.0173 0.0006 -0.0029 0.0281 -0.0003 -0.0052 -0.0046 -0.0190 -0.0090 -0.0222 -0.0114 -0.0185 -0.0010 ( 32.86%) -0.5733* O 4 s( 29.48%)p 2.39( 70.45%)d 0.00( 0.06%) 0.0000 0.5424 0.0253 -0.0037 -0.0001 0.2332 -0.0062 -0.0024 0.0021 0.7512 -0.0148 -0.0130 0.0000 -0.2921 0.0031 0.0067 0.0015 0.0013 0.0020 0.0013 -0.0019 -0.0195 -0.0012 -0.0147 -0.0029 -0.0038 -0.0011 184. (0.02580) BD*( 1) C 3 - H 11 ( 41.52%) 0.6444* C 3 s( 24.17%)p 3.13( 75.73%)d 0.00( 0.10%) 0.0001 -0.4911 -0.0224 -0.0009 -0.0003 0.5231 0.0046 0.0060 -0.0003 -0.6134 -0.0110 -0.0040 -0.0019 -0.3274 -0.0098 -0.0017 -0.0010 0.0228 0.0024 0.0080 0.0040 -0.0178 -0.0012 0.0036 0.0021 0.0055 0.0020 ( 58.48%) -0.7647* H 11 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0035 0.0002 -0.0118 0.0132 0.0062 185. (0.02623) BD*( 1) C 3 - H 12 ( 41.15%) 0.6415* C 3 s( 24.32%)p 3.11( 75.58%)d 0.00( 0.10%) -0.0000 0.4925 0.0251 0.0023 0.0002 -0.0641 0.0008 -0.0018 -0.0007 0.0132 -0.0040 -0.0009 0.0005 -0.8668 -0.0131 -0.0042 -0.0026 -0.0030 0.0008 0.0015 -0.0001 0.0008 -0.0005 0.0048 -0.0024 0.0308 0.0042 ( 58.85%) -0.7672* H 12 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0048 -0.0004 0.0010 -0.0011 0.0188 186. (0.00488) BD*( 1) O 4 - H 5 ( 26.59%) 0.5157* O 4 s( 20.81%)p 3.80( 79.11%)d 0.00( 0.08%) -0.0001 0.4561 0.0023 0.0074 -0.0000 -0.7792 0.0224 -0.0048 0.0002 -0.2275 0.0253 -0.0052 -0.0021 -0.3620 0.0013 -0.0007 0.0014 0.0011 0.0007 0.0230 0.0027 -0.0021 0.0029 0.0158 0.0045 -0.0026 -0.0002 ( 73.41%) -0.8568* H 5 s( 99.86%)p 0.00( 0.14%) 0.9993 -0.0007 0.0017 0.0325 0.0103 0.0151 187. (0.00701) BD*( 1) C 6 - H 7 ( 40.38%) 0.6354* C 6 s( 24.34%)p 3.11( 75.61%)d 0.00( 0.05%) 0.0001 -0.4933 -0.0044 -0.0004 -0.0001 -0.4595 -0.0012 -0.0039 0.0008 0.6457 0.0150 0.0023 0.0006 0.3574 0.0084 0.0007 0.0005 0.0151 -0.0012 0.0102 0.0000 -0.0107 0.0040 0.0063 -0.0017 0.0054 0.0001 ( 59.62%) -0.7722* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0003 0.0001 0.0124 -0.0154 -0.0094 188. (0.01407) BD*( 1) C 6 - H 8 ( 40.71%) 0.6380* C 6 s( 24.42%)p 3.09( 75.53%)d 0.00( 0.06%) -0.0000 -0.4940 -0.0109 0.0010 -0.0001 -0.3415 0.0099 -0.0022 -0.0001 -0.7587 -0.0136 0.0005 -0.0012 0.2504 0.0031 0.0012 0.0012 -0.0133 0.0013 0.0068 0.0006 0.0085 -0.0040 0.0129 -0.0024 0.0082 -0.0018 ( 59.29%) -0.7700* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0023 0.0001 0.0097 0.0183 -0.0067 189. (0.02832) BD*( 1) C 6 - H 9 ( 41.30%) 0.6426* C 6 s( 25.17%)p 2.97( 74.77%)d 0.00( 0.06%) -0.0000 -0.5016 -0.0127 0.0008 0.0000 -0.0440 0.0159 -0.0009 0.0012 0.0624 -0.0030 0.0009 0.0003 -0.8611 -0.0085 -0.0003 -0.0002 0.0012 0.0010 -0.0025 -0.0010 0.0028 -0.0002 0.0034 0.0029 -0.0227 0.0036 ( 58.70%) -0.7662* H 9 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0067 0.0000 0.0027 -0.0013 0.0222 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 64.9 131.7 65.7 130.9 1.1 113.4 311.1 1.8 2. BD ( 1) N 1 - C 6 71.0 3.1 -- -- -- 106.8 183.1 2.2 3. BD ( 1) N 1 - H 10 79.8 247.6 81.5 248.3 1.9 -- -- -- 4. BD ( 1) C 2 - C 3 107.5 187.4 108.2 188.7 1.4 71.8 6.0 1.6 5. BD ( 1) C 2 - H 13 105.7 71.7 106.2 70.3 1.5 -- -- -- 6. BD ( 1) C 2 - H 14 2.5 308.6 5.1 308.0 2.7 -- -- -- 7. BD ( 1) C 3 - O 4 70.7 250.7 72.3 248.3 2.8 110.3 72.6 2.1 8. BD ( 1) C 3 - H 11 67.9 128.0 67.6 130.2 2.1 -- -- -- 9. BD ( 1) C 3 - H 12 176.9 138.8 175.7 172.4 2.4 -- -- -- 10. BD ( 1) O 4 - H 5 115.6 194.3 114.5 195.4 1.5 -- -- -- 11. BD ( 1) C 6 - H 7 114.4 306.1 114.4 305.0 1.0 -- -- -- 12. BD ( 1) C 6 - H 8 106.5 64.8 106.9 66.6 1.8 -- -- -- 13. BD ( 1) C 6 - H 9 6.4 324.0 4.4 294.6 3.3 -- -- -- 19. LP ( 1) N 1 -- -- 172.5 96.6 -- -- -- -- 20. LP ( 1) O 4 -- -- 44.0 307.0 -- -- -- -- 21. LP ( 2) O 4 -- -- 136.5 316.9 -- -- -- -- 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 /115. RY*( 1) C 6 0.88 1.64 0.034 1. BD ( 1) N 1 - C 2 /117. RY*( 3) C 6 0.68 1.95 0.033 1. BD ( 1) N 1 - C 2 /184. BD*( 1) C 3 - H 11 1.03 1.08 0.030 1. BD ( 1) N 1 - C 2 /187. BD*( 1) C 6 - H 7 1.13 1.11 0.032 2. BD ( 1) N 1 - C 6 / 45. RY*( 2) C 2 0.71 1.76 0.032 2. BD ( 1) N 1 - C 6 / 46. RY*( 3) C 2 1.01 1.51 0.035 2. BD ( 1) N 1 - C 6 /180. BD*( 1) C 2 - C 3 1.65 1.10 0.038 3. BD ( 1) N 1 - H 10 / 44. RY*( 1) C 2 1.19 1.39 0.037 3. BD ( 1) N 1 - H 10 /116. RY*( 2) C 6 1.05 1.85 0.039 3. BD ( 1) N 1 - H 10 /181. BD*( 1) C 2 - H 13 2.36 0.98 0.043 3. BD ( 1) N 1 - H 10 /187. BD*( 1) C 6 - H 7 0.59 0.99 0.022 3. BD ( 1) N 1 - H 10 /188. BD*( 1) C 6 - H 8 2.27 0.98 0.042 4. BD ( 1) C 2 - C 3 / 88. RY*( 1) O 4 0.70 1.50 0.029 4. BD ( 1) C 2 - C 3 /178. BD*( 1) N 1 - C 6 2.72 0.99 0.047 4. BD ( 1) C 2 - C 3 /186. BD*( 1) O 4 - H 5 1.60 1.05 0.037 5. BD ( 1) C 2 - H 13 /179. BD*( 1) N 1 - H 10 2.79 0.93 0.046 5. BD ( 1) C 2 - H 13 /183. BD*( 1) C 3 - O 4 4.15 0.77 0.051 6. BD ( 1) C 2 - H 14 / 22. RY*( 1) N 1 0.93 1.14 0.029 6. BD ( 1) C 2 - H 14 /183. BD*( 1) C 3 - O 4 0.70 0.77 0.021 6. BD ( 1) C 2 - H 14 /185. BD*( 1) C 3 - H 12 2.44 0.87 0.041 7. BD ( 1) C 3 - O 4 /181. BD*( 1) C 2 - H 13 1.17 1.20 0.034 8. BD ( 1) C 3 - H 11 / 89. RY*( 2) O 4 0.51 1.26 0.023 8. BD ( 1) C 3 - H 11 /177. BD*( 1) N 1 - C 2 3.33 0.88 0.048 8. BD ( 1) C 3 - H 11 /183. BD*( 1) C 3 - O 4 0.51 0.79 0.018 9. BD ( 1) C 3 - H 12 / 44. RY*( 1) C 2 0.54 1.32 0.024 9. BD ( 1) C 3 - H 12 / 89. RY*( 2) O 4 0.57 1.26 0.024 9. BD ( 1) C 3 - H 12 /177. BD*( 1) N 1 - C 2 0.58 0.88 0.020 9. BD ( 1) C 3 - H 12 /182. BD*( 1) C 2 - H 14 2.61 0.89 0.043 9. BD ( 1) C 3 - H 12 /183. BD*( 1) C 3 - O 4 0.65 0.79 0.020 10. BD ( 1) O 4 - H 5 / 44. RY*( 1) C 2 0.72 1.53 0.030 10. BD ( 1) O 4 - H 5 / 66. RY*( 1) C 3 0.58 1.71 0.028 10. BD ( 1) O 4 - H 5 / 68. RY*( 3) C 3 0.61 1.56 0.028 10. BD ( 1) O 4 - H 5 /180. BD*( 1) C 2 - C 3 1.83 1.11 0.040 11. BD ( 1) C 6 - H 7 / 24. RY*( 3) N 1 0.53 1.95 0.029 11. BD ( 1) C 6 - H 7 /177. BD*( 1) N 1 - C 2 3.37 0.87 0.048 12. BD ( 1) C 6 - H 8 /179. BD*( 1) N 1 - H 10 2.70 0.93 0.045 13. BD ( 1) C 6 - H 9 / 22. RY*( 1) N 1 0.59 1.15 0.023 14. CR ( 1) N 1 / 46. RY*( 3) C 2 0.70 14.94 0.091 14. CR ( 1) N 1 / 47. RY*( 4) C 2 0.58 15.39 0.084 14. CR ( 1) N 1 /118. RY*( 4) C 6 0.50 15.09 0.078 15. CR ( 1) C 2 /178. BD*( 1) N 1 - C 6 0.66 10.43 0.074 16. CR ( 1) C 3 / 50. RY*( 7) C 2 0.57 11.94 0.074 16. CR ( 1) C 3 /183. BD*( 1) C 3 - O 4 1.48 10.37 0.111 17. CR ( 1) O 4 / 66. RY*( 1) C 3 1.03 19.91 0.128 17. CR ( 1) O 4 /113. RY*( 4) H 5 0.82 21.04 0.117 18. CR ( 1) C 6 /177. BD*( 1) N 1 - C 2 0.63 10.42 0.072 19. LP ( 1) N 1 / 45. RY*( 2) C 2 0.66 1.34 0.027 19. LP ( 1) N 1 /115. RY*( 1) C 6 0.74 1.22 0.027 19. LP ( 1) N 1 /153. RY*( 2) H 10 0.68 2.16 0.035 19. LP ( 1) N 1 /180. BD*( 1) C 2 - C 3 0.63 0.68 0.019 19. LP ( 1) N 1 /181. BD*( 1) C 2 - H 13 2.30 0.68 0.036 19. LP ( 1) N 1 /182. BD*( 1) C 2 - H 14 7.99 0.67 0.066 19. LP ( 1) N 1 /187. BD*( 1) C 6 - H 7 1.03 0.69 0.024 19. LP ( 1) N 1 /188. BD*( 1) C 6 - H 8 2.25 0.68 0.036 19. LP ( 1) N 1 /189. BD*( 1) C 6 - H 9 7.84 0.67 0.066 20. LP ( 1) O 4 / 66. RY*( 1) C 3 2.14 1.60 0.052 20. LP ( 1) O 4 / 67. RY*( 2) C 3 0.90 1.53 0.033 20. LP ( 1) O 4 /111. RY*( 2) H 5 0.98 2.34 0.043 20. LP ( 1) O 4 /180. BD*( 1) C 2 - C 3 0.89 1.01 0.027 20. LP ( 1) O 4 /181. BD*( 1) C 2 - H 13 0.55 1.01 0.021 20. LP ( 1) O 4 /185. BD*( 1) C 3 - H 12 1.20 1.00 0.031 21. LP ( 2) O 4 / 69. RY*( 4) C 3 0.94 1.90 0.038 21. LP ( 2) O 4 /110. RY*( 1) H 5 2.11 1.97 0.058 21. LP ( 2) O 4 /184. BD*( 1) C 3 - H 11 7.45 0.68 0.064 21. LP ( 2) O 4 /185. BD*( 1) C 3 - H 12 4.31 0.69 0.049 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C3H9NO) 1. BD ( 1) N 1 - C 2 1.98919 -0.70619 187(v),184(v),115(v),117(v) 2. BD ( 1) N 1 - C 6 1.99126 -0.70625 180(v),46(v),45(v) 3. BD ( 1) N 1 - H 10 1.97982 -0.58593 181(v),188(v),44(v),116(v) 187(v) 4. BD ( 1) C 2 - C 3 1.98466 -0.62199 178(v),186(v),88(v) 5. BD ( 1) C 2 - H 13 1.97555 -0.49671 183(v),179(v) 6. BD ( 1) C 2 - H 14 1.98382 -0.49421 185(v),22(v),183(v) 7. BD ( 1) C 3 - O 4 1.99548 -0.81264 181(v) 8. BD ( 1) C 3 - H 11 1.98620 -0.50950 177(v),89(v),183(g) 9. BD ( 1) C 3 - H 12 1.98648 -0.50898 182(v),183(g),177(v),89(v) 44(v) 10. BD ( 1) O 4 - H 5 1.98958 -0.72125 180(v),44(r),68(v),66(v) 11. BD ( 1) C 6 - H 7 1.99046 -0.50134 177(v),24(v) 12. BD ( 1) C 6 - H 8 1.99113 -0.50004 179(v) 13. BD ( 1) C 6 - H 9 1.99575 -0.50062 22(v) 14. CR ( 1) N 1 1.99947 -14.12792 46(v),47(v),118(v) 15. CR ( 1) C 2 1.99930 -10.05622 178(v) 16. CR ( 1) C 3 1.99922 -10.09343 183(g),50(v) 17. CR ( 1) O 4 1.99979 -18.92891 66(v),113(v) 18. CR ( 1) C 6 1.99938 -10.04842 177(v) 19. LP ( 1) N 1 1.91693 -0.28430 182(v),189(v),181(v),188(v) 187(v),115(v),153(v),45(v) 180(v) 20. LP ( 1) O 4 1.98415 -0.62111 66(v),185(v),111(v),67(v) 180(v),181(r) 21. LP ( 2) O 4 1.96214 -0.30845 184(v),185(v),110(v),69(v) 22. RY*( 1) N 1 0.00546 0.64609 23. RY*( 2) N 1 0.00214 1.10469 24. RY*( 3) N 1 0.00097 1.44454 25. RY*( 4) N 1 0.00048 1.19299 26. RY*( 5) N 1 0.00023 1.41988 27. RY*( 6) N 1 0.00024 2.28669 28. RY*( 7) N 1 0.00016 1.87540 29. RY*( 8) N 1 0.00012 3.06302 30. RY*( 9) N 1 0.00006 1.51516 31. RY*( 10) N 1 0.00005 2.01411 32. RY*( 11) N 1 0.00002 3.08899 33. RY*( 12) N 1 0.00002 2.89215 34. RY*( 13) N 1 0.00000 3.38624 35. RY*( 14) N 1 0.00000 3.45934 36. RY*( 15) N 1 0.00000 2.81731 37. RY*( 16) N 1 0.00000 34.95437 38. RY*( 17) N 1 0.00001 2.24747 39. RY*( 18) N 1 0.00000 4.35828 40. RY*( 19) N 1 0.00000 1.23438 41. RY*( 20) N 1 0.00001 2.99139 42. RY*( 21) N 1 0.00000 3.71715 43. RY*( 22) N 1 0.00000 4.83982 44. RY*( 1) C 2 0.00417 0.80710 45. RY*( 2) C 2 0.00341 1.05728 46. RY*( 3) C 2 0.00180 0.80746 47. RY*( 4) C 2 0.00137 1.25837 48. RY*( 5) C 2 0.00062 1.15482 49. RY*( 6) C 2 0.00044 1.72086 50. RY*( 7) C 2 0.00036 1.84823 51. RY*( 8) C 2 0.00020 1.13604 52. RY*( 9) C 2 0.00015 1.63955 53. RY*( 10) C 2 0.00014 1.81373 54. RY*( 11) C 2 0.00011 1.44480 55. RY*( 12) C 2 0.00007 2.13015 56. RY*( 13) C 2 0.00002 2.53686 57. RY*( 14) C 2 0.00001 1.36883 58. RY*( 15) C 2 0.00000 22.91276 59. RY*( 16) C 2 0.00000 1.46126 60. RY*( 17) C 2 0.00000 2.24018 61. RY*( 18) C 2 0.00000 2.94605 62. RY*( 19) C 2 0.00000 2.74347 63. RY*( 20) C 2 0.00000 3.17523 64. RY*( 21) C 2 0.00000 2.38712 65. RY*( 22) C 2 0.00000 2.88312 66. RY*( 1) C 3 0.00378 0.98379 67. RY*( 2) C 3 0.00211 0.91380 68. RY*( 3) C 3 0.00202 0.84042 69. RY*( 4) C 3 0.00144 1.59448 70. RY*( 5) C 3 0.00102 1.12422 71. RY*( 6) C 3 0.00084 1.09203 72. RY*( 7) C 3 0.00041 2.02347 73. RY*( 8) C 3 0.00025 1.36136 74. RY*( 9) C 3 0.00005 1.21610 75. RY*( 10) C 3 0.00003 1.64414 76. RY*( 11) C 3 0.00000 0.57614 77. RY*( 12) C 3 0.00001 2.66476 78. RY*( 13) C 3 0.00000 22.79200 79. RY*( 14) C 3 0.00001 2.61098 80. RY*( 15) C 3 0.00000 0.91942 81. RY*( 16) C 3 0.00000 3.15259 82. RY*( 17) C 3 0.00001 2.14027 83. RY*( 18) C 3 0.00000 3.03337 84. RY*( 19) C 3 0.00000 2.09813 85. RY*( 20) C 3 0.00000 3.08386 86. RY*( 21) C 3 0.00001 1.76977 87. RY*( 22) C 3 0.00000 2.60672 88. RY*( 1) O 4 0.00307 0.87988 89. RY*( 2) O 4 0.00170 0.74645 90. RY*( 3) O 4 0.00057 0.77523 91. RY*( 4) O 4 0.00036 0.71316 92. RY*( 5) O 4 0.00012 1.85824 93. RY*( 6) O 4 0.00004 1.65044 94. RY*( 7) O 4 0.00002 1.85529 95. RY*( 8) O 4 0.00002 1.74873 96. RY*( 9) O 4 0.00000 4.71033 97. RY*( 10) O 4 0.00000 1.21826 98. RY*( 11) O 4 0.00000 5.22052 99. RY*( 12) O 4 0.00000 4.86486 100. RY*( 13) O 4 0.00000 49.46340 101. RY*( 14) O 4 0.00000 6.51719 102. RY*( 15) O 4 0.00000 2.24484 103. RY*( 16) O 4 0.00000 6.84558 104. RY*( 17) O 4 0.00000 2.02778 105. RY*( 18) O 4 0.00000 6.87292 106. RY*( 19) O 4 0.00001 1.58195 107. RY*( 20) O 4 0.00000 6.93019 108. RY*( 21) O 4 0.00000 2.01765 109. RY*( 22) O 4 0.00000 6.80337 110. RY*( 1) H 5 0.00167 1.66067 111. RY*( 2) H 5 0.00110 1.72090 112. RY*( 3) H 5 0.00055 0.80840 113. RY*( 4) H 5 0.00023 2.10616 114. RY*( 5) H 5 0.00002 2.53021 115. RY*( 1) C 6 0.00289 0.93152 116. RY*( 2) C 6 0.00124 1.26385 117. RY*( 3) C 6 0.00115 1.24867 118. RY*( 4) C 6 0.00036 0.95949 119. RY*( 5) C 6 0.00018 1.04456 120. RY*( 6) C 6 0.00007 1.82703 121. RY*( 7) C 6 0.00000 23.21141 122. RY*( 8) C 6 0.00001 0.34401 123. RY*( 9) C 6 0.00000 3.09688 124. RY*( 10) C 6 0.00000 0.66045 125. RY*( 11) C 6 0.00001 0.50874 126. RY*( 12) C 6 0.00000 2.71103 127. RY*( 13) C 6 0.00000 2.41557 128. RY*( 14) C 6 0.00000 2.45162 129. RY*( 15) C 6 0.00000 2.52352 130. RY*( 16) C 6 0.00000 1.77182 131. RY*( 17) C 6 0.00000 2.68101 132. RY*( 18) C 6 0.00000 2.46686 133. RY*( 19) C 6 0.00000 2.62586 134. RY*( 20) C 6 0.00001 2.48878 135. RY*( 21) C 6 0.00000 2.39378 136. RY*( 22) C 6 0.00000 2.52517 137. RY*( 1) H 7 0.00040 0.62309 138. RY*( 2) H 7 0.00017 1.90352 139. RY*( 3) H 7 0.00010 2.05502 140. RY*( 4) H 7 0.00009 1.95729 141. RY*( 5) H 7 0.00002 2.73593 142. RY*( 1) H 8 0.00092 0.60106 143. RY*( 2) H 8 0.00017 2.04462 144. RY*( 3) H 8 0.00011 1.90592 145. RY*( 4) H 8 0.00008 2.05554 146. RY*( 5) H 8 0.00003 2.72406 147. RY*( 1) H 9 0.00243 0.59440 148. RY*( 2) H 9 0.00013 2.01380 149. RY*( 3) H 9 0.00011 1.85548 150. RY*( 4) H 9 0.00008 2.15792 151. RY*( 5) H 9 0.00004 2.68631 152. RY*( 1) H 10 0.00120 1.18337 153. RY*( 2) H 10 0.00053 1.87209 154. RY*( 3) H 10 0.00025 2.17561 155. RY*( 4) H 10 0.00016 2.33505 156. RY*( 5) H 10 0.00003 2.63244 157. RY*( 1) H 11 0.00134 0.64120 158. RY*( 2) H 11 0.00015 2.04004 159. RY*( 3) H 11 0.00009 2.22060 160. RY*( 4) H 11 0.00007 2.74600 161. RY*( 5) H 11 0.00004 2.18814 162. RY*( 1) H 12 0.00249 0.76921 163. RY*( 2) H 12 0.00016 2.12064 164. RY*( 3) H 12 0.00013 2.05634 165. RY*( 4) H 12 0.00006 2.77575 166. RY*( 5) H 12 0.00002 2.12876 167. RY*( 1) H 13 0.00100 0.70207 168. RY*( 2) H 13 0.00025 2.13103 169. RY*( 3) H 13 0.00009 2.23552 170. RY*( 4) H 13 0.00007 2.12018 171. RY*( 5) H 13 0.00004 2.91105 172. RY*( 1) H 14 0.00289 0.72990 173. RY*( 2) H 14 0.00019 2.08995 174. RY*( 3) H 14 0.00012 2.22075 175. RY*( 4) H 14 0.00007 2.19570 176. RY*( 5) H 14 0.00007 2.86446 177. BD*( 1) N 1 - C 2 0.01687 0.36904 178. BD*( 1) N 1 - C 6 0.00550 0.37225 179. BD*( 1) N 1 - H 10 0.01649 0.43316 180. BD*( 1) C 2 - C 3 0.01700 0.39210 181. BD*( 1) C 2 - H 13 0.01747 0.39193 182. BD*( 1) C 2 - H 14 0.03654 0.38235 183. BD*( 1) C 3 - O 4 0.01742 0.27691 184. BD*( 1) C 3 - H 11 0.02580 0.37479 185. BD*( 1) C 3 - H 12 0.02623 0.37756 186. BD*( 1) O 4 - H 5 0.00488 0.42965 187. BD*( 1) C 6 - H 7 0.00701 0.40406 188. BD*( 1) C 6 - H 8 0.01407 0.39739 189. BD*( 1) C 6 - H 9 0.02832 0.38578 ------------------------------- Total Lewis 41.69978 ( 99.2852%) Valence non-Lewis 0.23360 ( 0.5562%) Rydberg non-Lewis 0.06662 ( 0.1586%) ------------------------------- 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\\0,1\N\C,1,1.456293873\C,2,1.51413007,1,111.000453 9\O,3,1.433056627,2,107.8361333,1,64.40046511,0\H,4,0.962073879,3,109. 1337307,2,-169.1646441,0\C,1,1.456751123,2,113.3441645,3,-175.9540699, 0\H,6,1.091298469,1,109.59558,2,176.2428447,0\H,6,1.093492386,1,109.64 04653,2,-65.8407216,0\H,6,1.102668568,1,113.839796,2,54.77995634,0\H,1 ,1.014574872,2,108.2860793,3,-53.54351417,0\H,3,1.096487767,4,110.3950 067,5,71.02672846,0\H,3,1.095391219,4,110.4120641,5,-49.58161549,0\H,2 ,1.095469437,1,108.7875548,6,64.75206251,0\H,2,1.104330301,1,112.68381 72,6,-53.75214138,0\\Version=ES64L-G16RevC.01\State=1-A\HF=-249.781604 8\RMSD=9.462e-09\Dipole=0.2167416,-0.1305346,0.3412089\Quadrupole=3.04 16582,-2.8614472,-0.180211,0.0755559,1.8193045,-1.9420349\PG=C01 [X(C3 H9N1O1)]\\@ The archive entry for this job was punched. SOME PEOPLE TRY TO PULL THE WOOL OVER YOUR EYES USING THE WRONG YARN. Job cpu time: 0 days 0 hours 1 minutes 22.0 seconds. Elapsed time: 0 days 0 hours 1 minutes 22.3 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Mon Jun 22 11:00:41 2026.