Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/387892/Gau-1254852.inp" -scrdir="/scratch/webmo-1704971/387892/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1254853. 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 18-Jun-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------- #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; --------------------- C2H7N ethylamine anti --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 N 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 1 B4 2 A3 3 D2 0 H 1 B5 2 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 H 2 B7 1 A6 5 D5 0 H 2 B8 1 A7 5 D6 0 H 3 B9 4 A8 2 D7 0 Variables: B1 1.53106 B2 1.46567 B3 1.01565 B4 1.09425 B5 1.09387 B6 1.09387 B7 1.0938 B8 1.0938 B9 1.01565 A1 116.06074 A2 110.71151 A3 111.1537 A4 111.01726 A5 111.01726 A6 109.62285 A7 109.62285 A8 106.66216 D1 59.03909 D2 180. D3 -59.95926 D4 59.95926 D5 -58.02767 D6 58.02767 D7 120.51953 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.531064 3 7 0 1.316653 0.000000 2.174968 4 1 0 1.854046 0.814655 1.893725 5 1 0 -1.020512 0.000000 -0.394882 6 1 0 0.511177 0.883933 -0.392315 7 1 0 0.511177 -0.883933 -0.392315 8 1 0 -0.545539 0.873984 1.898391 9 1 0 -0.545539 -0.873984 1.898391 10 1 0 1.854046 -0.814655 1.893725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531064 0.000000 3 N 2.542452 1.465670 0.000000 4 H 2.772606 2.057346 1.015653 0.000000 5 H 1.094247 2.179614 3.473683 3.763572 0.000000 6 H 1.093870 2.177620 2.832150 2.652183 1.768450 7 H 1.093870 2.177620 2.832150 3.148726 1.768450 8 H 2.159942 1.093796 2.075597 2.400323 2.499710 9 H 2.159942 1.093796 2.075597 2.934200 2.499710 10 H 2.772606 2.057346 1.015653 1.629310 3.763572 6 7 8 9 10 6 H 0.000000 7 H 1.767866 0.000000 8 H 2.522714 3.074778 0.000000 9 H 3.074778 2.522714 1.747968 0.000000 10 H 3.148726 2.652183 2.934200 2.400323 0.000000 Stoichiometry C2H7N Framework group CS[SG(C2HN),X(H6)] Deg. of freedom 14 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.219131 -0.354536 -0.000000 2 6 0 0.000000 0.571681 0.000000 3 7 0 -1.309226 -0.087193 0.000000 4 1 0 -1.410378 -0.685237 0.814655 5 1 0 2.150920 0.219177 -0.000000 6 1 0 1.222281 -0.998899 0.883933 7 1 0 1.222281 -0.998899 -0.883933 8 1 0 0.037535 1.228288 0.873984 9 1 0 0.037535 1.228288 -0.873984 10 1 0 -1.410378 -0.685237 -0.814655 --------------------------------------------------------------------- Rotational constants (GHZ): 32.1198747 8.6846120 7.7724202 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.6293480000D+04 0.1969788147D-02 0.9490440000D+03 0.1496128592D-01 0.2187760000D+03 0.7350053084D-01 0.6369160000D+02 0.2489367658D+00 0.1882820000D+02 0.6024594331D+00 0.2720230000D+01 0.2562017589D+00 SP 3 1.00 0.000000000000 0.3063310000D+02 0.1119060795D+00 0.3831191864D-01 0.7026140000D+01 0.9216666549D+00 0.2374031155D+00 0.2112050000D+01 -0.2569191826D-02 0.8175923978D+00 SP 1 1.00 0.000000000000 0.6840090000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2008780000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.6390000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1826000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.4565000000D+00 0.1000000000D+01 **** 4 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 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 **** 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 **** There are 86 symmetry adapted cartesian basis functions of A' symmetry. There are 43 symmetry adapted cartesian basis functions of A" symmetry. There are 80 symmetry adapted basis functions of A' symmetry. There are 43 symmetry adapted basis functions of A" symmetry. 123 basis functions, 182 primitive gaussians, 129 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.6266185517 Hartrees. NAtoms= 10 NActive= 10 NUniq= 7 SFac= 2.04D+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= 123 RedAO= T EigKep= 1.42D-04 NBF= 80 43 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 80 43 ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=44390663. 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) = -135.224238096 A.U. after 11 cycles NFock= 11 Conv=0.26D-08 -V/T= 2.0047 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.29268 -10.19222 -10.15998 -0.88272 -0.73215 Alpha occ. eigenvalues -- -0.61385 -0.50138 -0.44377 -0.41708 -0.41075 Alpha occ. eigenvalues -- -0.36594 -0.34398 -0.24384 Alpha virt. eigenvalues -- 0.00148 0.02754 0.03324 0.03752 0.07042 Alpha virt. eigenvalues -- 0.07787 0.08165 0.09136 0.11527 0.12960 Alpha virt. eigenvalues -- 0.14713 0.16399 0.18280 0.18407 0.19461 Alpha virt. eigenvalues -- 0.21248 0.21776 0.23663 0.24273 0.26766 Alpha virt. eigenvalues -- 0.30364 0.38771 0.42163 0.44249 0.46049 Alpha virt. eigenvalues -- 0.48409 0.52912 0.54715 0.58421 0.58421 Alpha virt. eigenvalues -- 0.60807 0.62295 0.65195 0.67317 0.70188 Alpha virt. eigenvalues -- 0.70876 0.74868 0.76723 0.80168 0.81795 Alpha virt. eigenvalues -- 0.90504 0.91221 0.95242 1.04718 1.05416 Alpha virt. eigenvalues -- 1.10528 1.15540 1.19466 1.24511 1.26099 Alpha virt. eigenvalues -- 1.35407 1.36581 1.43838 1.48834 1.50664 Alpha virt. eigenvalues -- 1.61700 1.68886 1.70681 1.72898 1.78550 Alpha virt. eigenvalues -- 1.83856 1.89861 1.93987 1.99170 2.13679 Alpha virt. eigenvalues -- 2.18186 2.18193 2.25482 2.32384 2.33234 Alpha virt. eigenvalues -- 2.35625 2.36175 2.41673 2.43849 2.53483 Alpha virt. eigenvalues -- 2.58301 2.64019 2.66882 2.70320 2.74204 Alpha virt. eigenvalues -- 2.75014 2.78976 2.87510 3.10756 3.24655 Alpha virt. eigenvalues -- 3.24936 3.32116 3.38488 3.38509 3.44325 Alpha virt. eigenvalues -- 3.48683 3.50834 3.54746 3.58099 3.65522 Alpha virt. eigenvalues -- 4.11523 4.21705 4.24289 4.24383 4.43708 Alpha virt. eigenvalues -- 4.75441 4.87358 4.98049 5.07259 5.09448 Alpha virt. eigenvalues -- 5.22607 5.28420 23.89497 24.00835 35.62478 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.29268 -10.19222 -10.15998 -0.88272 -0.73215 1 1 C 1S 0.00000 0.00199 0.56294 -0.02121 -0.08895 2 2S 0.00000 0.00157 0.46315 -0.03263 -0.13775 3 2PX -0.00016 -0.00038 -0.00009 -0.01427 -0.00863 4 2PY -0.00004 0.00027 0.00010 0.00600 0.01229 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00012 0.00085 0.01986 0.08291 0.35923 7 3PX 0.00082 0.00079 0.00105 -0.02575 -0.01989 8 3PY 0.00016 -0.00035 -0.00091 0.01132 0.02265 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S -0.00257 0.00324 -0.00874 0.05437 0.19606 11 4PX 0.00217 0.00045 0.00242 -0.01750 -0.00031 12 4PY 0.00018 0.00014 -0.00110 0.00533 0.00372 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5S 0.00360 -0.00103 -0.01161 -0.02389 0.06120 15 5PX -0.00146 0.00040 0.00138 0.00860 -0.00973 16 5PY -0.00017 0.00018 -0.00077 -0.00310 0.00425 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6D 0 0.00008 -0.00000 0.00006 -0.00141 -0.00152 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 6D+2 0.00001 -0.00000 -0.00000 0.00123 0.00016 22 6D-2 -0.00002 -0.00005 0.00011 -0.00172 -0.00250 23 7D 0 -0.00054 0.00028 0.00070 -0.00052 -0.00199 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 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-0.00014 46 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 6D+2 0.00010 -0.00011 0.00000 0.00378 -0.00050 49 6D-2 0.00008 0.00010 -0.00011 0.00521 -0.00731 50 7D 0 -0.00015 0.00161 0.00094 -0.00612 -0.00283 51 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 7D+2 -0.00049 -0.00061 -0.00042 0.00440 0.00116 54 7D-2 -0.00026 0.00021 0.00135 0.00980 -0.01090 55 3 N 1S 0.55739 -0.00003 0.00000 -0.09959 0.04495 56 2S 0.46572 -0.00009 0.00001 -0.15644 0.07104 57 2PX 0.00103 0.00029 0.00005 0.03446 0.01766 58 2PY -0.00070 0.00019 -0.00001 -0.02011 0.03197 59 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 3S 0.01604 0.00094 0.00003 0.42758 -0.19945 61 3PX -0.00022 -0.00033 -0.00026 0.05851 0.02340 62 3PY -0.00120 -0.00024 0.00007 -0.02522 0.04493 63 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4S -0.00962 -0.00028 -0.00133 0.28431 -0.14144 65 4PX -0.00377 -0.00093 -0.00047 0.03183 0.01469 66 4PY 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0.00000 -0.00000 0.00000 0.00023 121 4PX -0.00002 -0.00000 -0.00000 -0.00000 0.00000 122 4PY -0.00000 0.00000 0.00000 0.00000 0.00000 123 4PZ -0.00001 -0.00000 -0.00000 -0.00000 0.00000 101 102 103 104 105 101 2S 0.16772 102 3S 0.05132 0.03247 103 4PX 0.00000 0.00000 0.00028 104 4PY 0.00000 0.00000 -0.00000 0.00072 105 4PZ 0.00000 0.00000 0.00000 0.00000 0.00099 106 8 H 1S 0.00000 0.00030 -0.00000 -0.00000 0.00000 107 2S 0.00011 0.00170 -0.00000 -0.00000 0.00000 108 3S 0.00178 0.00378 -0.00000 0.00002 0.00003 109 4PX -0.00000 -0.00001 0.00000 0.00000 -0.00000 110 4PY 0.00000 0.00003 0.00000 0.00000 -0.00000 111 4PZ 0.00000 0.00002 -0.00000 -0.00000 -0.00000 112 9 H 1S -0.00002 -0.00042 -0.00000 -0.00000 -0.00000 113 2S -0.00030 -0.00202 -0.00000 -0.00002 -0.00000 114 3S -0.00145 -0.00320 -0.00001 -0.00009 0.00000 115 4PX -0.00000 -0.00001 0.00000 0.00000 -0.00000 116 4PY -0.00002 -0.00010 0.00000 0.00000 -0.00000 117 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00000 118 10 H 1S 0.00000 0.00010 0.00000 -0.00000 -0.00000 119 2S 0.00006 0.00054 0.00000 -0.00000 -0.00000 120 3S 0.00118 0.00272 0.00002 0.00000 0.00000 121 4PX 0.00000 -0.00003 -0.00000 -0.00000 -0.00000 122 4PY 0.00000 -0.00000 -0.00000 -0.00000 0.00000 123 4PZ 0.00000 0.00000 -0.00000 0.00000 -0.00000 106 107 108 109 110 106 8 H 1S 0.08437 107 2S 0.08589 0.17646 108 3S 0.01659 0.05254 0.03233 109 4PX 0.00000 0.00000 0.00000 0.00018 110 4PY 0.00000 0.00000 0.00000 -0.00000 0.00082 111 4PZ 0.00000 0.00000 0.00000 -0.00000 0.00000 112 9 H 1S -0.00001 -0.00073 -0.00217 -0.00000 -0.00000 113 2S -0.00073 -0.00564 -0.00889 -0.00000 -0.00000 114 3S -0.00217 -0.00889 -0.00852 0.00000 -0.00000 115 4PX -0.00000 -0.00000 0.00000 0.00000 -0.00000 116 4PY 0.00000 0.00000 0.00000 -0.00000 -0.00001 117 4PZ 0.00005 0.00041 -0.00000 -0.00000 -0.00000 118 10 H 1S 0.00000 0.00001 0.00038 -0.00000 0.00000 119 2S 0.00001 0.00024 0.00205 -0.00000 0.00000 120 3S 0.00040 0.00214 0.00351 -0.00000 0.00004 121 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 122 4PY -0.00000 -0.00000 0.00002 0.00000 0.00000 123 4PZ 0.00000 0.00000 0.00003 -0.00000 0.00000 111 112 113 114 115 111 4PZ 0.00098 112 9 H 1S 0.00005 0.08437 113 2S 0.00041 0.08589 0.17646 114 3S -0.00000 0.01659 0.05254 0.03233 115 4PX 0.00000 0.00000 0.00000 0.00000 0.00018 116 4PY 0.00000 0.00000 0.00000 0.00000 -0.00000 117 4PZ 0.00008 0.00000 0.00000 0.00000 0.00000 118 10 H 1S 0.00000 -0.00000 -0.00003 -0.00053 -0.00000 119 2S 0.00000 -0.00003 -0.00054 -0.00237 -0.00002 120 3S 0.00004 -0.00045 -0.00249 -0.00389 -0.00002 121 4PX 0.00000 -0.00000 0.00000 -0.00002 0.00000 122 4PY -0.00000 -0.00000 -0.00003 -0.00012 0.00000 123 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 4PY 0.00082 117 4PZ -0.00000 0.00098 118 10 H 1S -0.00000 -0.00000 0.08333 119 2S -0.00003 -0.00000 0.07879 0.15190 120 3S -0.00010 -0.00000 0.00891 0.02656 0.02132 121 4PX 0.00000 -0.00000 0.00000 0.00000 0.00000 122 4PY -0.00000 -0.00000 0.00000 0.00000 0.00000 123 4PZ 0.00000 -0.00000 0.00000 0.00000 0.00000 121 122 123 121 4PX 0.00081 122 4PY -0.00000 0.00130 123 4PZ -0.00000 0.00000 0.00158 Gross orbital populations: 1 1 1 C 1S 1.10317 2 2S 0.88549 3 2PX 0.21761 4 2PY 0.21826 5 2PZ 0.22138 6 3S 0.74797 7 3PX 0.49635 8 3PY 0.48931 9 3PZ 0.48673 10 4S 0.45660 11 4PX 0.28196 12 4PY 0.29593 13 4PZ 0.30910 14 5S 0.11949 15 5PX -0.00310 16 5PY -0.00165 17 5PZ 0.01249 18 6D 0 0.00252 19 6D+1 0.00039 20 6D-1 0.00418 21 6D+2 0.00161 22 6D-2 0.00345 23 7D 0 0.00343 24 7D+1 0.00524 25 7D-1 0.01337 26 7D+2 0.00973 27 7D-2 0.00959 28 2 C 1S 1.10327 29 2S 0.88558 30 2PX 0.19406 31 2PY 0.21470 32 2PZ 0.23233 33 3S 0.74874 34 3PX 0.46687 35 3PY 0.48781 36 3PZ 0.50204 37 4S 0.38333 38 4PX 0.15687 39 4PY 0.24107 40 4PZ 0.29427 41 5S 0.05214 42 5PX -0.01638 43 5PY -0.02929 44 5PZ 0.02083 45 6D 0 0.00311 46 6D+1 0.00114 47 6D-1 0.00480 48 6D+2 0.00419 49 6D-2 0.00540 50 7D 0 0.00912 51 7D+1 0.01817 52 7D-1 0.01636 53 7D+2 0.04084 54 7D-2 0.02698 55 3 N 1S 1.09461 56 2S 0.89642 57 2PX 0.27713 58 2PY 0.27830 59 2PZ 0.24240 60 3S 0.86607 61 3PX 0.61774 62 3PY 0.60393 63 3PZ 0.53754 64 4S 0.67159 65 4PX 0.47476 66 4PY 0.45720 67 4PZ 0.31678 68 5S -0.06955 69 5PX 0.07520 70 5PY 0.08377 71 5PZ 0.00866 72 6D 0 0.00084 73 6D+1 0.00024 74 6D-1 0.00270 75 6D+2 0.00128 76 6D-2 0.00058 77 7D 0 0.00181 78 7D+1 0.00554 79 7D-1 0.01096 80 7D+2 0.01180 81 7D-2 0.00461 82 4 H 1S 0.27909 83 2S 0.43584 84 3S 0.03893 85 4PX 0.01127 86 4PY 0.01548 87 4PZ 0.01710 88 5 H 1S 0.27903 89 2S 0.49709 90 3S 0.08589 91 4PX 0.01268 92 4PY 0.00692 93 4PZ 0.00506 94 6 H 1S 0.27997 95 2S 0.49871 96 3S 0.08880 97 4PX 0.00470 98 4PY 0.00861 99 4PZ 0.01114 100 7 H 1S 0.27997 101 2S 0.49871 102 3S 0.08880 103 4PX 0.00470 104 4PY 0.00861 105 4PZ 0.01114 106 8 H 1S 0.28347 107 2S 0.50717 108 3S 0.08706 109 4PX 0.00331 110 4PY 0.00898 111 4PZ 0.01110 112 9 H 1S 0.28347 113 2S 0.50717 114 3S 0.08706 115 4PX 0.00331 116 4PY 0.00898 117 4PZ 0.01110 118 10 H 1S 0.27909 119 2S 0.43584 120 3S 0.03893 121 4PX 0.01127 122 4PY 0.01548 123 4PZ 0.01710 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.999946 0.254271 -0.041275 0.003819 0.410057 0.418361 2 C 0.254271 4.949855 0.225441 -0.036015 -0.043040 -0.038007 3 N -0.041275 0.225441 6.585374 0.393916 0.017093 -0.013080 4 H 0.003819 -0.036015 0.393916 0.488782 -0.000672 0.004817 5 H 0.410057 -0.043040 0.017093 -0.000672 0.574277 -0.030690 6 H 0.418361 -0.038007 -0.013080 0.004817 -0.030690 0.587620 7 H 0.418361 -0.038007 -0.013080 -0.000819 -0.030690 -0.036351 8 H -0.038368 0.414949 -0.037710 -0.010661 -0.004501 -0.007983 9 H -0.038368 0.414949 -0.037710 0.008868 -0.004501 0.008071 10 H 0.003819 -0.036015 0.393916 -0.054333 -0.000672 -0.000819 7 8 9 10 1 C 0.418361 -0.038368 -0.038368 0.003819 2 C -0.038007 0.414949 0.414949 -0.036015 3 N -0.013080 -0.037710 -0.037710 0.393916 4 H -0.000819 -0.010661 0.008868 -0.054333 5 H -0.030690 -0.004501 -0.004501 -0.000672 6 H -0.036351 -0.007983 0.008071 -0.000819 7 H 0.587620 0.008071 -0.007983 0.004817 8 H 0.008071 0.605169 -0.036750 0.008868 9 H -0.007983 -0.036750 0.605169 -0.010661 10 H 0.004817 0.008868 -0.010661 0.488782 Mulliken charges: 1 1 C -0.390624 2 C -0.068381 3 N -0.472886 4 H 0.202298 5 H 0.113341 6 H 0.108062 7 H 0.108062 8 H 0.098915 9 H 0.098915 10 H 0.202298 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.061160 2 C 0.129449 3 N -0.068289 Electronic spatial extent (au): = 211.3854 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0032 Y= -0.9113 Z= -0.0000 Tot= 1.3553 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.5928 YY= -20.8484 ZZ= -19.3832 XY= 2.7232 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9847 YY= 0.7597 ZZ= 2.2249 XY= 2.7232 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.1751 YYY= -0.4494 ZZZ= -0.0000 XYY= -1.4038 XXY= -4.1228 XXZ= -0.0000 XZZ= -2.8922 YZZ= -1.3006 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -203.8019 YYYY= -67.7135 ZZZZ= -39.3535 XXXY= 17.4671 XXXZ= 0.0000 YYYX= 7.8065 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -41.5733 XXZZ= -35.8627 YYZZ= -15.5202 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 3.4895 N-N= 8.262661855166D+01 E-N=-4.792090604507D+02 KE= 1.345855970406D+02 Symmetry A' KE= 1.278677717180D+02 Symmetry A" KE= 6.717825322559D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.292679 22.052765 2 O -10.192219 15.959317 3 O -10.159979 15.955274 4 O -0.882718 1.759102 5 O -0.732153 1.456893 6 O -0.613855 1.365330 7 O -0.501383 1.126666 8 O -0.443765 1.233370 9 O -0.417081 1.117985 10 O -0.410754 1.277301 11 O -0.365943 1.193509 12 O -0.343977 1.114262 13 O -0.243843 1.681024 14 V 0.001476 0.381880 15 V 0.027535 0.349967 16 V 0.033240 0.284949 17 V 0.037516 0.291158 18 V 0.070420 0.324898 19 V 0.077873 0.254756 20 V 0.081646 0.243874 21 V 0.091357 0.340599 22 V 0.115269 0.535335 23 V 0.129605 0.295298 24 V 0.147135 0.561331 25 V 0.163991 0.766431 26 V 0.182803 0.637899 27 V 0.184067 0.688584 28 V 0.194607 0.657953 29 V 0.212477 0.743776 30 V 0.217755 0.816651 31 V 0.236627 1.142839 32 V 0.242728 1.251856 33 V 0.267660 1.358557 34 V 0.303635 0.781879 35 V 0.387712 0.872836 36 V 0.421633 0.884339 37 V 0.442491 0.904624 38 V 0.460491 1.035515 39 V 0.484093 1.609816 40 V 0.529121 1.227756 41 V 0.547155 1.744039 42 V 0.584206 1.567906 43 V 0.584214 1.606393 44 V 0.608070 1.875241 45 V 0.622955 1.638900 46 V 0.651946 1.698825 47 V 0.673168 1.714261 48 V 0.701880 1.826057 49 V 0.708756 1.619864 50 V 0.748677 1.431874 51 V 0.767225 2.153599 52 V 0.801683 2.026768 53 V 0.817953 1.765064 54 V 0.905036 1.697144 55 V 0.912212 1.497298 56 V 0.952415 1.861531 57 V 1.047184 1.589946 58 V 1.054164 1.993141 59 V 1.105283 1.839461 60 V 1.155399 1.868227 61 V 1.194658 2.287262 62 V 1.245106 1.912107 63 V 1.260986 2.296454 64 V 1.354070 2.475228 65 V 1.365812 2.649079 66 V 1.438383 2.120283 67 V 1.488339 2.177368 68 V 1.506643 2.200047 69 V 1.617001 2.305252 70 V 1.688857 2.721118 71 V 1.706812 2.386200 72 V 1.728978 2.411888 73 V 1.785502 2.651554 74 V 1.838561 2.676549 75 V 1.898613 2.693954 76 V 1.939871 2.673351 77 V 1.991704 2.794038 78 V 2.136791 3.754870 79 V 2.181857 3.929924 80 V 2.181927 3.683266 81 V 2.254819 3.685929 82 V 2.323843 3.399532 83 V 2.332337 4.169872 84 V 2.356247 3.412166 85 V 2.361745 3.475320 86 V 2.416733 3.498482 87 V 2.438486 3.490951 88 V 2.534834 4.350623 89 V 2.583012 3.685762 90 V 2.640188 3.951654 91 V 2.668817 3.981538 92 V 2.703204 4.498024 93 V 2.742045 4.195848 94 V 2.750136 4.337727 95 V 2.789762 4.949683 96 V 2.875105 4.655903 97 V 3.107562 5.907362 98 V 3.246548 5.957294 99 V 3.249359 6.106934 100 V 3.321164 5.506385 101 V 3.384879 5.056300 102 V 3.385094 5.140911 103 V 3.443245 6.158591 104 V 3.486831 5.680422 105 V 3.508340 5.336077 106 V 3.547456 5.318383 107 V 3.580986 6.191347 108 V 3.655224 6.216687 109 V 4.115229 8.373020 110 V 4.217052 6.207432 111 V 4.242888 6.669696 112 V 4.243828 6.381122 113 V 4.437083 7.081737 114 V 4.754408 9.052741 115 V 4.873584 8.577702 116 V 4.980492 7.842892 117 V 5.072589 7.454463 118 V 5.094484 7.500189 119 V 5.226075 7.913978 120 V 5.284198 7.999116 121 V 23.894968 60.305960 122 V 24.008351 60.402191 123 V 35.624778 89.016075 Total kinetic energy from orbitals= 1.345855970406D+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: C2H7N ethylamine anti Storage needed: 45999 in NPA, 61012 in NBO (********** available) GSVD: LWork= 5615 too small for GESVD, short by 12810 words or 12810 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99937 -10.02006 2 C 1 S Val( 2S) 1.09937 -0.25665 3 C 1 S Ryd( 3S) 0.00214 0.49891 4 C 1 S Ryd( 4S) 0.00031 0.83481 5 C 1 S Ryd( 5S) 0.00000 23.40167 6 C 1 px Val( 2p) 1.12495 -0.09067 7 C 1 px Ryd( 4p) 0.00208 0.51232 8 C 1 px Ryd( 3p) 0.00028 0.33047 9 C 1 px Ryd( 5p) 0.00008 3.08776 10 C 1 py Val( 2p) 1.15739 -0.08742 11 C 1 py Ryd( 4p) 0.00097 0.50875 12 C 1 py Ryd( 3p) 0.00020 0.33335 13 C 1 py Ryd( 5p) 0.00006 3.08507 14 C 1 pz Val( 2p) 1.19839 -0.08929 15 C 1 pz Ryd( 4p) 0.00044 0.50653 16 C 1 pz Ryd( 3p) 0.00013 0.31318 17 C 1 pz Ryd( 5p) 0.00001 3.08485 18 C 1 dxy Ryd( 3d) 0.00126 2.02697 19 C 1 dxy Ryd( 4d) 0.00006 2.94362 20 C 1 dxz Ryd( 3d) 0.00007 1.66588 21 C 1 dxz Ryd( 4d) 0.00007 2.58284 22 C 1 dyz Ryd( 3d) 0.00165 1.97234 23 C 1 dyz Ryd( 4d) 0.00001 2.90654 24 C 1 dx2y2 Ryd( 3d) 0.00042 1.76429 25 C 1 dx2y2 Ryd( 4d) 0.00011 2.66945 26 C 1 dz2 Ryd( 3d) 0.00109 1.89003 27 C 1 dz2 Ryd( 4d) 0.00002 2.82331 28 C 2 S Cor( 1S) 1.99939 -10.06101 29 C 2 S Val( 2S) 1.01095 -0.23457 30 C 2 S Ryd( 3S) 0.00421 0.73554 31 C 2 S Ryd( 4S) 0.00044 0.87497 32 C 2 S Ryd( 5S) 0.00000 23.07818 33 C 2 px Val( 2p) 0.90023 -0.06548 34 C 2 px Ryd( 3p) 0.00498 0.60203 35 C 2 px Ryd( 4p) 0.00060 0.80478 36 C 2 px Ryd( 5p) 0.00018 2.61168 37 C 2 py Val( 2p) 1.06830 -0.08488 38 C 2 py Ryd( 3p) 0.00074 0.53371 39 C 2 py Ryd( 4p) 0.00019 0.72662 40 C 2 py Ryd( 5p) 0.00013 2.59310 41 C 2 pz Val( 2p) 1.18962 -0.08764 42 C 2 pz Ryd( 3p) 0.00258 0.58740 43 C 2 pz Ryd( 4p) 0.00010 0.64234 44 C 2 pz Ryd( 5p) 0.00003 2.75500 45 C 2 dxy Ryd( 3d) 0.00152 2.11787 46 C 2 dxy Ryd( 4d) 0.00011 3.02202 47 C 2 dxz Ryd( 3d) 0.00007 1.84565 48 C 2 dxz Ryd( 4d) 0.00012 2.48752 49 C 2 dyz Ryd( 3d) 0.00153 2.06697 50 C 2 dyz Ryd( 4d) 0.00002 2.90073 51 C 2 dx2y2 Ryd( 3d) 0.00074 1.95826 52 C 2 dx2y2 Ryd( 4d) 0.00021 2.76652 53 C 2 dz2 Ryd( 3d) 0.00144 2.00710 54 C 2 dz2 Ryd( 4d) 0.00013 2.79848 55 N 3 S Cor( 1S) 1.99956 -14.12281 56 N 3 S Val( 2S) 1.41266 -0.56769 57 N 3 S Ryd( 3S) 0.00078 0.52899 58 N 3 S Ryd( 4S) 0.00008 1.32006 59 N 3 S Ryd( 5S) 0.00000 35.38032 60 N 3 px Val( 2p) 1.53387 -0.20745 61 N 3 px Ryd( 3p) 0.00625 0.46568 62 N 3 px Ryd( 4p) 0.00063 0.63502 63 N 3 px Ryd( 5p) 0.00004 4.13458 64 N 3 py Val( 2p) 1.53415 -0.19069 65 N 3 py Ryd( 3p) 0.00577 0.49378 66 N 3 py Ryd( 4p) 0.00011 0.58200 67 N 3 py Ryd( 5p) 0.00005 4.17645 68 N 3 pz Val( 2p) 1.33689 -0.17387 69 N 3 pz Ryd( 3p) 0.00202 0.51107 70 N 3 pz Ryd( 4p) 0.00007 0.55351 71 N 3 pz Ryd( 5p) 0.00002 4.42324 72 N 3 dxy Ryd( 3d) 0.00363 1.44484 73 N 3 dxy Ryd( 4d) 0.00007 4.95097 74 N 3 dxz Ryd( 3d) 0.00072 1.26979 75 N 3 dxz Ryd( 4d) 0.00009 4.89466 76 N 3 dyz Ryd( 3d) 0.00441 1.67602 77 N 3 dyz Ryd( 4d) 0.00008 5.09084 78 N 3 dx2y2 Ryd( 3d) 0.00308 1.43319 79 N 3 dx2y2 Ryd( 4d) 0.00005 4.96666 80 N 3 dz2 Ryd( 3d) 0.00183 1.38636 81 N 3 dz2 Ryd( 4d) 0.00005 4.91828 82 H 4 S Val( 1S) 0.65246 0.08853 83 H 4 S Ryd( 2S) 0.00098 0.70949 84 H 4 S Ryd( 3S) 0.00016 2.18166 85 H 4 px Ryd( 2p) 0.00034 2.03105 86 H 4 py Ryd( 2p) 0.00036 2.24430 87 H 4 pz Ryd( 2p) 0.00020 2.56557 88 H 5 S Val( 1S) 0.79947 0.03144 89 H 5 S Ryd( 2S) 0.00105 0.72975 90 H 5 S Ryd( 3S) 0.00009 2.02310 91 H 5 px Ryd( 2p) 0.00024 2.63063 92 H 5 py Ryd( 2p) 0.00014 2.23524 93 H 5 pz Ryd( 2p) 0.00012 1.93847 94 H 6 S Val( 1S) 0.80824 0.02884 95 H 6 S Ryd( 2S) 0.00129 0.75301 96 H 6 S Ryd( 3S) 0.00010 2.00178 97 H 6 px Ryd( 2p) 0.00012 2.02211 98 H 6 py Ryd( 2p) 0.00018 2.26964 99 H 6 pz Ryd( 2p) 0.00021 2.50383 100 H 7 S Val( 1S) 0.80824 0.02884 101 H 7 S Ryd( 2S) 0.00129 0.75301 102 H 7 S Ryd( 3S) 0.00010 2.00178 103 H 7 px Ryd( 2p) 0.00012 2.02211 104 H 7 py Ryd( 2p) 0.00018 2.26964 105 H 7 pz Ryd( 2p) 0.00021 2.50383 106 H 8 S Val( 1S) 0.81954 0.02550 107 H 8 S Ryd( 2S) 0.00140 0.61499 108 H 8 S Ryd( 3S) 0.00010 2.19859 109 H 8 px Ryd( 2p) 0.00009 2.18486 110 H 8 py Ryd( 2p) 0.00023 2.37299 111 H 8 pz Ryd( 2p) 0.00022 2.53249 112 H 9 S Val( 1S) 0.81954 0.02550 113 H 9 S Ryd( 2S) 0.00140 0.61499 114 H 9 S Ryd( 3S) 0.00010 2.19859 115 H 9 px Ryd( 2p) 0.00009 2.18486 116 H 9 py Ryd( 2p) 0.00023 2.37299 117 H 9 pz Ryd( 2p) 0.00022 2.53249 118 H 10 S Val( 1S) 0.65246 0.08853 119 H 10 S Ryd( 2S) 0.00098 0.70949 120 H 10 S Ryd( 3S) 0.00016 2.18166 121 H 10 px Ryd( 2p) 0.00034 2.03105 122 H 10 py Ryd( 2p) 0.00036 2.24430 123 H 10 pz Ryd( 2p) 0.00020 2.56557 WARNING: Population inversion found on atom C 1 Population inversion found on atom C 2 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.59093 1.99937 4.58010 0.01145 6.59093 C 2 -0.18854 1.99939 4.16910 0.02006 6.18854 N 3 -0.84696 1.99956 5.81757 0.02983 7.84696 H 4 0.34550 0.00000 0.65246 0.00204 0.65450 H 5 0.19890 0.00000 0.79947 0.00163 0.80110 H 6 0.18985 0.00000 0.80824 0.00191 0.81015 H 7 0.18985 0.00000 0.80824 0.00191 0.81015 H 8 0.17841 0.00000 0.81954 0.00205 0.82159 H 9 0.17841 0.00000 0.81954 0.00205 0.82159 H 10 0.34550 0.00000 0.65246 0.00204 0.65450 ======================================================================= * Total * -0.00000 5.99832 19.92672 0.07496 26.00000 Natural Population -------------------------------------------------------- Core 5.99832 ( 99.9720% of 6) Valence 19.92672 ( 99.6336% of 20) Natural Minimal Basis 25.92504 ( 99.7117% of 26) Natural Rydberg Basis 0.07496 ( 0.2883% of 26) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.10)2p( 3.48) C 2 [core]2S( 1.01)2p( 3.16)3p( 0.01)3d( 0.01) N 3 [core]2S( 1.41)2p( 4.40)3p( 0.01)3d( 0.01) H 4 1S( 0.65) H 5 1S( 0.80) H 6 1S( 0.81) H 7 1S( 0.81) H 8 1S( 0.82) H 9 1S( 0.82) H 10 1S( 0.65) 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 25.85303 0.14697 3 9 0 1 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 5.99831 ( 99.972% of 6) Valence Lewis 19.85472 ( 99.274% of 20) ================== ============================ Total Lewis 25.85303 ( 99.435% of 26) ----------------------------------------------------- Valence non-Lewis 0.11596 ( 0.446% of 26) Rydberg non-Lewis 0.03100 ( 0.119% of 26) ================== ============================ Total non-Lewis 0.14697 ( 0.565% of 26) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99506) BD ( 1) C 1 - C 2 ( 50.20%) 0.7085* C 1 s( 29.58%)p 2.38( 70.33%)d 0.00( 0.09%) 0.0002 0.5433 -0.0257 -0.0071 0.0003 -0.6658 0.0150 0.0121 0.0038 0.5095 -0.0093 -0.0076 -0.0007 -0.0000 -0.0000 -0.0000 -0.0000 -0.0241 0.0022 0.0000 -0.0000 0.0000 0.0000 0.0071 -0.0001 -0.0151 0.0018 ( 49.80%) 0.7057* C 2 s( 30.20%)p 2.31( 69.71%)d 0.00( 0.09%) 0.0001 0.5491 -0.0210 -0.0059 -0.0004 0.6479 -0.0179 -0.0085 -0.0064 -0.5262 -0.0059 0.0070 0.0006 -0.0000 -0.0000 -0.0000 -0.0000 -0.0262 0.0030 -0.0000 0.0000 -0.0000 -0.0000 0.0036 0.0009 -0.0130 0.0021 2. (1.98653) BD ( 1) C 1 - H 5 ( 59.97%) 0.7744* C 1 s( 23.51%)p 3.25( 76.40%)d 0.00( 0.09%) -0.0001 0.4848 0.0059 0.0023 -0.0000 0.7448 -0.0008 0.0073 0.0006 0.4572 0.0133 -0.0008 0.0004 -0.0000 -0.0000 -0.0000 -0.0000 0.0226 0.0028 0.0000 -0.0000 0.0000 0.0000 0.0096 0.0013 -0.0170 0.0015 ( 40.03%) 0.6327* H 5 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0013 0.0000 -0.0149 -0.0071 0.0000 3. (1.98959) BD ( 1) C 1 - H 6 ( 59.63%) 0.7722* C 1 s( 23.49%)p 3.25( 76.42%)d 0.00( 0.09%) -0.0000 -0.4845 -0.0108 -0.0017 0.0001 -0.0006 0.0139 -0.0009 -0.0000 0.5144 -0.0020 0.0019 0.0004 -0.7066 -0.0078 -0.0012 -0.0012 0.0010 -0.0019 0.0021 -0.0018 0.0257 0.0004 0.0067 0.0025 -0.0144 -0.0012 ( 40.37%) 0.6354* H 6 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0016 0.0001 0.0017 -0.0105 0.0130 4. (1.98959) BD ( 1) C 1 - H 7 ( 59.63%) 0.7722* C 1 s( 23.49%)p 3.25( 76.42%)d 0.00( 0.09%) -0.0000 -0.4845 -0.0108 -0.0017 0.0001 -0.0006 0.0139 -0.0009 -0.0000 0.5144 -0.0020 0.0019 0.0004 0.7066 0.0078 0.0012 0.0012 0.0010 -0.0019 -0.0021 0.0018 -0.0257 -0.0004 0.0067 0.0025 -0.0144 -0.0012 ( 40.37%) 0.6354* H 7 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0016 0.0001 0.0017 -0.0105 -0.0130 5. (1.99515) BD ( 1) C 2 - N 3 ( 40.54%) 0.6367* C 2 s( 25.10%)p 2.98( 74.80%)d 0.00( 0.09%) 0.0001 0.4991 -0.0434 0.0092 0.0001 -0.7582 0.0488 -0.0010 0.0016 -0.4133 -0.0014 0.0046 -0.0007 0.0000 0.0000 0.0000 0.0000 0.0219 0.0035 0.0000 -0.0000 0.0000 0.0000 0.0126 0.0051 -0.0158 -0.0008 ( 59.46%) 0.7711* N 3 s( 33.03%)p 2.02( 66.73%)d 0.01( 0.24%) 0.0001 0.5745 -0.0149 0.0004 -0.0003 0.7197 -0.0168 -0.0207 -0.0007 0.3850 -0.0209 0.0013 0.0035 -0.0000 0.0000 0.0000 0.0000 0.0263 -0.0002 -0.0000 0.0000 0.0000 0.0000 0.0396 -0.0003 -0.0118 -0.0030 6. (1.97973) BD ( 1) C 2 - H 8 ( 59.17%) 0.7692* C 2 s( 22.51%)p 3.44( 77.38%)d 0.00( 0.11%) -0.0001 0.4737 0.0263 -0.0004 0.0001 0.0248 0.0040 -0.0020 -0.0007 0.5232 0.0055 0.0019 0.0011 0.7064 0.0212 0.0023 0.0030 0.0005 0.0005 0.0022 -0.0014 0.0240 0.0008 -0.0107 -0.0010 0.0196 -0.0029 ( 40.83%) 0.6390* H 8 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0029 0.0001 -0.0004 -0.0135 -0.0131 7. (1.97973) BD ( 1) C 2 - H 9 ( 59.17%) 0.7692* C 2 s( 22.51%)p 3.44( 77.38%)d 0.00( 0.11%) -0.0001 0.4737 0.0263 -0.0004 0.0001 0.0248 0.0040 -0.0020 -0.0007 0.5232 0.0055 0.0019 0.0011 -0.7064 -0.0212 -0.0023 -0.0030 0.0005 0.0005 -0.0022 0.0014 -0.0240 -0.0008 -0.0107 -0.0010 0.0196 -0.0029 ( 40.83%) 0.6390* H 9 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0029 0.0001 -0.0004 -0.0135 0.0131 8. (1.98998) BD ( 1) N 3 - H 4 ( 67.50%) 0.8216* N 3 s( 23.84%)p 3.18( 75.90%)d 0.01( 0.26%) -0.0001 0.4882 0.0081 -0.0019 -0.0002 -0.1224 0.0235 -0.0032 -0.0009 -0.4952 0.0124 -0.0012 0.0016 0.7053 -0.0251 0.0030 0.0005 -0.0019 0.0001 0.0159 -0.0037 -0.0405 -0.0040 -0.0210 -0.0014 0.0138 0.0026 ( 32.50%) 0.5701* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0032 0.0001 0.0006 0.0133 -0.0137 9. (1.98998) BD ( 1) N 3 - H 10 ( 67.50%) 0.8216* N 3 s( 23.84%)p 3.18( 75.90%)d 0.01( 0.26%) -0.0001 0.4882 0.0081 -0.0019 -0.0002 -0.1224 0.0235 -0.0032 -0.0009 -0.4952 0.0124 -0.0012 0.0016 -0.7053 0.0251 -0.0030 -0.0005 -0.0019 0.0001 -0.0159 0.0037 0.0405 0.0040 -0.0210 -0.0014 0.0138 0.0026 ( 32.50%) 0.5701* H 10 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0032 0.0001 0.0006 0.0133 0.0137 10. (1.99937) CR ( 1) C 1 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 -0.0000 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 11. (1.99938) 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 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 12. (1.99956) CR ( 1) N 3 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 -0.0001 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 13. (1.95938) LP ( 1) N 3 s( 19.14%)p 4.21( 80.66%)d 0.01( 0.20%) -0.0000 0.4375 0.0001 0.0029 0.0005 -0.6691 -0.0384 -0.0045 0.0007 0.5965 0.0404 0.0021 0.0010 -0.0000 0.0000 0.0000 0.0000 0.0370 -0.0047 -0.0000 0.0000 0.0000 0.0000 -0.0024 0.0003 0.0241 -0.0030 14. (0.00297) RY*( 1) C 1 s( 33.64%)p 1.85( 62.11%)d 0.13( 4.25%) -0.0000 -0.0017 0.5756 -0.0709 0.0050 -0.0107 -0.6603 -0.0606 0.0592 0.0256 -0.3927 0.1423 -0.0512 0.0000 0.0000 0.0000 0.0000 -0.0786 -0.0017 -0.0000 0.0000 -0.0000 -0.0000 0.0489 -0.1767 -0.0331 0.0402 15. (0.00062) RY*( 2) C 1 s( 46.54%)p 0.61( 28.30%)d 0.54( 25.16%) -0.0000 0.0042 -0.3865 0.5621 0.0016 -0.0001 -0.3032 -0.0184 -0.2457 0.0113 -0.2655 0.1702 0.1753 0.0000 0.0000 0.0000 0.0000 0.1740 -0.2406 -0.0000 0.0000 -0.0000 -0.0000 -0.3725 0.0573 0.1383 0.0481 16. (0.00062) RY*( 3) C 1 s( 0.00%)p 1.00( 71.43%)d 0.40( 28.57%) 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 -0.0238 0.7221 -0.4356 0.0514 -0.0000 0.0000 0.0904 0.2633 -0.4414 -0.1156 -0.0000 -0.0000 0.0000 0.0000 17. (0.00037) RY*( 4) C 1 s( 2.46%)p28.81( 71.01%)d10.76( 26.52%) 0.0000 -0.0026 -0.0323 0.1494 0.0356 0.0105 0.2658 0.2825 -0.1229 -0.0221 -0.6183 -0.2887 0.2799 -0.0000 -0.0000 -0.0000 -0.0000 0.0598 0.0632 0.0000 -0.0000 0.0000 0.0000 0.4470 -0.0918 -0.2183 0.0421 18. (0.00016) RY*( 5) C 1 s( 18.85%)p 3.35( 63.13%)d 0.96( 18.02%) -0.0000 -0.0079 0.1416 0.4100 0.0163 -0.0251 -0.3542 0.1939 0.0314 0.0065 0.5011 -0.4599 0.0631 0.0000 0.0000 0.0000 0.0000 0.2896 0.0423 -0.0000 0.0000 -0.0000 -0.0000 0.2971 -0.0030 0.0191 -0.0764 19. (0.00008) RY*( 6) C 1 s( 0.00%)p 1.00( 6.90%)d13.49( 93.10%) 20. (0.00006) RY*( 7) C 1 s( 2.72%)p32.44( 88.09%)d 3.38( 9.19%) 21. (0.00000) RY*( 8) C 1 s( 49.63%)p 0.95( 47.27%)d 0.06( 3.11%) 22. (0.00000) RY*( 9) C 1 s( 6.10%)p15.25( 93.07%)d 0.13( 0.82%) 23. (0.00000) RY*(10) C 1 s( 5.63%)p16.46( 92.61%)d 0.31( 1.76%) 24. (0.00000) RY*(11) C 1 s( 0.00%)p 1.00( 98.98%)d 0.01( 1.02%) 25. (0.00000) RY*(12) C 1 s( 0.00%)p 1.00( 91.44%)d 0.09( 8.56%) 26. (0.00000) RY*(13) C 1 s( 7.51%)p 1.24( 9.34%)d11.06( 83.14%) 27. (0.00000) RY*(14) C 1 s( 6.69%)p 0.94( 6.31%)d13.00( 87.00%) 28. (0.00000) RY*(15) C 1 s( 99.25%)p 0.01( 0.63%)d 0.00( 0.13%) 29. (0.00000) RY*(16) C 1 s( 0.00%)p 1.00( 11.31%)d 7.85( 88.69%) 30. (0.00000) RY*(17) C 1 s( 0.00%)p 1.00( 18.51%)d 4.40( 81.49%) 31. (0.00000) RY*(18) C 1 s( 0.00%)p 1.00( 1.58%)d62.35( 98.42%) 32. (0.00000) RY*(19) C 1 s( 18.70%)p 1.43( 26.81%)d 2.91( 54.49%) 33. (0.00000) RY*(20) C 1 s( 1.15%)p 2.58( 2.98%)d83.09( 95.87%) 34. (0.00000) RY*(21) C 1 s( 0.98%)p 5.43( 5.35%)d95.11( 93.67%) 35. (0.00000) RY*(22) C 1 s( 0.07%)p47.37( 3.29%)d99.99( 96.64%) 36. (0.00354) RY*( 1) C 2 s( 1.47%)p58.02( 85.05%)d 9.20( 13.48%) -0.0000 0.0152 0.1197 0.0061 -0.0086 -0.0533 -0.8795 -0.2221 0.1407 -0.0070 0.0654 -0.0227 -0.0155 0.0000 0.0000 0.0000 0.0000 -0.2840 0.1500 0.0000 -0.0000 0.0000 0.0000 0.1740 -0.0204 -0.0306 -0.0065 37. (0.00238) RY*( 2) C 2 s( 31.64%)p 1.02( 32.27%)d 1.14( 36.10%) -0.0000 0.0066 0.5500 0.1175 0.0010 -0.0078 -0.0514 0.1952 0.0595 -0.0573 0.4613 -0.1932 0.1578 0.0000 0.0000 -0.0000 0.0000 0.2013 0.0404 0.0000 -0.0000 0.0000 0.0000 -0.3148 -0.2475 0.3370 -0.2119 38. (0.00213) RY*( 3) C 2 s( 0.00%)p 1.00( 86.71%)d 0.15( 13.29%) 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 -0.0391 0.9068 -0.1935 0.0755 -0.0000 -0.0000 0.0638 0.0102 0.3512 0.0736 0.0000 -0.0000 -0.0000 0.0000 39. (0.00072) RY*( 4) C 2 s( 7.55%)p 7.62( 57.48%)d 4.63( 34.98%) 0.0000 -0.0092 0.2055 0.1813 0.0173 -0.0073 0.3407 -0.5781 -0.2677 -0.0062 0.1320 -0.1827 -0.0444 0.0000 0.0000 0.0000 0.0000 -0.5289 -0.0308 0.0000 -0.0000 0.0000 0.0000 0.1185 -0.2307 0.0397 0.0145 40. (0.00051) RY*( 5) C 2 s( 53.87%)p 0.64( 34.61%)d 0.21( 11.52%) -0.0000 0.0039 0.2972 0.6706 -0.0259 0.0026 -0.0155 0.2347 -0.1216 -0.0040 -0.4000 0.0217 0.3399 0.0000 0.0000 0.0000 0.0000 -0.0049 -0.0204 0.0000 -0.0000 0.0000 0.0000 0.2779 0.1412 -0.1118 -0.0713 41. (0.00018) RY*( 6) C 2 s( 58.94%)p 0.66( 38.98%)d 0.04( 2.08%) 0.0000 -0.0020 -0.5366 0.5479 0.0366 0.0189 -0.0396 0.1398 -0.0036 0.0301 0.5622 -0.1789 -0.1389 0.0000 0.0000 0.0000 -0.0000 0.0065 0.0256 0.0000 0.0000 0.0000 -0.0000 0.0642 0.0334 -0.1219 0.0059 42. (0.00018) RY*( 7) C 2 s( 0.00%)p 1.00( 2.09%)d46.80( 97.91%) 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 -0.0003 -0.0041 0.1367 -0.0472 -0.0000 -0.0000 0.5261 0.8239 0.0083 -0.1526 0.0000 0.0000 -0.0000 0.0000 43. (0.00003) RY*( 8) C 2 s( 0.25%)p99.99( 34.13%)d99.99( 65.63%) 44. (0.00000) RY*( 9) C 2 s( 13.27%)p 6.27( 83.22%)d 0.26( 3.51%) 45. (0.00000) RY*(10) C 2 s( 2.28%)p42.25( 96.45%)d 0.56( 1.27%) 46. (0.00000) RY*(11) C 2 s( 0.00%)p 1.00( 94.06%)d 0.06( 5.94%) 47. (0.00000) RY*(12) C 2 s( 0.00%)p 1.00( 99.81%)d 0.00( 0.19%) 48. (0.00000) RY*(13) C 2 s( 99.68%)p 0.00( 0.16%)d 0.00( 0.15%) 49. (0.00000) RY*(14) C 2 s( 0.34%)p41.41( 13.89%)d99.99( 85.78%) 50. (0.00000) RY*(15) C 2 s( 0.00%)p 1.00( 4.41%)d21.69( 95.59%) 51. (0.00000) RY*(16) C 2 s( 1.42%)p65.81( 93.54%)d 3.55( 5.04%) 52. (0.00000) RY*(17) C 2 s( 0.00%)p 1.00( 12.44%)d 7.04( 87.56%) 53. (0.00000) RY*(18) C 2 s( 0.00%)p 1.00( 0.60%)d99.99( 99.40%) 54. (0.00000) RY*(19) C 2 s( 13.87%)p 1.40( 19.39%)d 4.81( 66.74%) 55. (0.00000) RY*(20) C 2 s( 4.52%)p 1.37( 6.20%)d19.75( 89.27%) 56. (0.00000) RY*(21) C 2 s( 6.95%)p 0.46( 3.21%)d12.93( 89.84%) 57. (0.00000) RY*(22) C 2 s( 3.64%)p 0.56( 2.03%)d25.91( 94.33%) 58. (0.00341) RY*( 1) N 3 s( 3.80%)p24.77( 94.07%)d 0.56( 2.13%) -0.0000 0.0157 0.1886 -0.0465 0.0040 -0.0311 0.6813 0.0248 -0.0348 0.0446 -0.6713 0.1403 -0.0370 -0.0000 0.0000 0.0000 0.0000 -0.0242 0.0817 -0.0000 0.0000 0.0000 0.0000 -0.0588 -0.1021 0.0104 0.0100 59. (0.00047) RY*( 2) N 3 s( 0.00%)p 1.00( 69.03%)d 0.45( 30.97%) 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 0.0073 0.7436 -0.3112 0.2012 0.0000 -0.0000 -0.0657 -0.3403 -0.3200 -0.2952 0.0000 0.0000 -0.0000 -0.0000 60. (0.00033) RY*( 3) N 3 s( 74.63%)p 0.29( 21.80%)d 0.05( 3.57%) -0.0000 -0.0019 0.8181 0.2771 -0.0166 0.0176 0.0164 0.0316 -0.2671 0.0090 0.2220 -0.2259 -0.2114 0.0000 -0.0000 0.0000 0.0000 0.0762 0.0690 0.0000 -0.0000 -0.0000 -0.0000 -0.0047 -0.0759 -0.1382 0.0156 61. (0.00016) RY*( 4) N 3 s( 3.74%)p10.11( 37.82%)d15.62( 58.44%) 0.0000 0.0285 0.0855 0.1711 0.0045 -0.0247 -0.2872 0.4599 0.1351 -0.0078 -0.2311 0.0862 0.0666 0.0000 -0.0000 -0.0000 -0.0000 -0.5490 0.1738 0.0000 -0.0000 -0.0000 -0.0000 0.4645 -0.1598 -0.1055 -0.0181 62. (0.00011) RY*( 5) N 3 s( 8.82%)p 6.67( 58.84%)d 3.67( 32.34%) 0.0000 -0.0066 -0.0490 0.2908 -0.0347 -0.0244 -0.4898 -0.0943 -0.1331 -0.0478 -0.5051 0.2116 -0.1385 0.0000 -0.0000 -0.0000 -0.0000 0.5353 -0.0045 0.0000 -0.0000 -0.0000 -0.0000 0.0518 -0.0007 -0.1842 0.0144 63. (0.00004) RY*( 6) N 3 s( 0.00%)p 1.00( 4.04%)d23.75( 95.96%) 64. (0.00001) RY*( 7) N 3 s( 0.98%)p63.34( 62.15%)d37.58( 36.87%) 65. (0.00002) RY*( 8) N 3 s( 2.25%)p13.83( 31.10%)d29.63( 66.65%) 66. (0.00000) RY*( 9) N 3 s( 4.95%)p14.39( 71.23%)d 4.81( 23.82%) 67. (0.00000) RY*(10) N 3 s( 80.94%)p 0.21( 17.07%)d 0.02( 1.99%) 68. (0.00000) RY*(11) N 3 s( 0.00%)p 1.00( 98.26%)d 0.02( 1.74%) 69. (0.00000) RY*(12) N 3 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 70. (0.00000) RY*(13) N 3 s( 6.78%)p13.66( 92.57%)d 0.10( 0.65%) 71. (0.00000) RY*(14) N 3 s( 2.01%)p 0.82( 1.65%)d48.05( 96.35%) 72. (0.00000) RY*(15) N 3 s( 99.30%)p 0.01( 0.62%)d 0.00( 0.09%) 73. (0.00000) RY*(16) N 3 s( 0.00%)p 1.00( 14.28%)d 6.00( 85.72%) 74. (0.00000) RY*(17) N 3 s( 0.00%)p 1.00( 6.64%)d14.06( 93.36%) 75. (0.00000) RY*(18) N 3 s( 0.00%)p 1.00( 8.14%)d11.28( 91.86%) 76. (0.00000) RY*(19) N 3 s( 8.37%)p10.14( 84.91%)d 0.80( 6.72%) 77. (0.00000) RY*(20) N 3 s( 1.80%)p 3.47( 6.24%)d51.14( 91.96%) 78. (0.00000) RY*(21) N 3 s( 1.78%)p11.26( 20.03%)d43.97( 78.19%) 79. (0.00000) RY*(22) N 3 s( 0.00%)p 1.00( 0.34%)d99.99( 99.65%) 80. (0.00104) RY*( 1) H 4 s( 93.42%)p 0.07( 6.58%) -0.0058 0.9664 0.0117 0.1920 0.1675 -0.0305 81. (0.00044) RY*( 2) H 4 s( 3.02%)p32.07( 96.98%) 0.0054 -0.0600 0.1631 0.7782 -0.5843 -0.1509 82. (0.00020) RY*( 3) H 4 s( 59.21%)p 0.69( 40.79%) 0.0010 -0.1081 0.7618 0.2194 0.4007 0.4464 83. (0.00009) RY*( 4) H 4 s( 34.82%)p 1.87( 65.18%) 84. (0.00003) RY*( 5) H 4 s( 9.56%)p 9.46( 90.44%) 85. (0.00106) RY*( 1) H 5 s( 98.86%)p 0.01( 1.14%) -0.0023 0.9943 0.0027 -0.0911 0.0557 0.0000 86. (0.00013) RY*( 2) H 5 s( 43.41%)p 1.30( 56.59%) 0.0017 -0.0632 0.6558 -0.2329 0.7153 0.0000 87. (0.00012) RY*( 3) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 88. (0.00006) RY*( 4) H 5 s( 57.14%)p 0.75( 42.86%) 89. (0.00004) RY*( 5) H 5 s( 0.62%)p99.99( 99.38%) 90. (0.00132) RY*( 1) H 6 s( 97.92%)p 0.02( 2.08%) -0.0033 0.9896 0.0033 -0.0897 0.1073 -0.0347 91. (0.00015) RY*( 2) H 6 s( 46.05%)p 1.17( 53.95%) 0.0005 -0.0738 0.6746 -0.4941 0.3745 0.3939 92. (0.00011) RY*( 3) H 6 s( 0.50%)p99.99( 99.50%) 0.0006 0.0263 0.0653 0.7699 0.5174 0.3668 93. (0.00007) RY*( 4) H 6 s( 53.90%)p 0.86( 46.10%) 94. (0.00004) RY*( 5) H 6 s( 1.66%)p59.32( 98.34%) 95. (0.00132) RY*( 1) H 7 s( 97.92%)p 0.02( 2.08%) -0.0033 0.9896 0.0033 -0.0897 0.1073 0.0347 96. (0.00015) RY*( 2) H 7 s( 46.05%)p 1.17( 53.95%) 0.0005 -0.0738 0.6746 -0.4941 0.3745 -0.3939 97. (0.00011) RY*( 3) H 7 s( 0.50%)p99.99( 99.50%) 0.0006 0.0263 0.0653 0.7699 0.5174 -0.3668 98. (0.00007) RY*( 4) H 7 s( 53.90%)p 0.86( 46.10%) 99. (0.00004) RY*( 5) H 7 s( 1.66%)p59.32( 98.34%) 100. (0.00142) RY*( 1) H 8 s( 98.69%)p 0.01( 1.31%) 0.0043 0.9934 -0.0040 -0.0487 0.1035 -0.0013 101. (0.00016) RY*( 2) H 8 s( 38.67%)p 1.59( 61.33%) -0.0021 0.0774 0.6170 0.2411 -0.5996 0.4423 102. (0.00009) RY*( 3) H 8 s( 14.26%)p 6.02( 85.74%) 103. (0.00006) RY*( 4) H 8 s( 33.69%)p 1.97( 66.31%) 104. (0.00002) RY*( 5) H 8 s( 14.73%)p 5.79( 85.27%) 105. (0.00142) RY*( 1) H 9 s( 98.69%)p 0.01( 1.31%) 0.0043 0.9934 -0.0040 -0.0487 0.1035 0.0013 106. (0.00016) RY*( 2) H 9 s( 38.67%)p 1.59( 61.33%) -0.0021 0.0774 0.6170 0.2411 -0.5996 -0.4423 107. (0.00009) RY*( 3) H 9 s( 14.26%)p 6.02( 85.74%) 108. (0.00006) RY*( 4) H 9 s( 33.69%)p 1.97( 66.31%) 109. (0.00002) RY*( 5) H 9 s( 14.73%)p 5.79( 85.27%) 110. (0.00104) RY*( 1) H 10 s( 93.42%)p 0.07( 6.58%) -0.0058 0.9664 0.0117 0.1920 0.1675 0.0305 111. (0.00044) RY*( 2) H 10 s( 3.02%)p32.07( 96.98%) 0.0054 -0.0600 0.1631 0.7782 -0.5843 0.1509 112. (0.00020) RY*( 3) H 10 s( 59.21%)p 0.69( 40.79%) 0.0010 -0.1081 0.7618 0.2194 0.4007 -0.4464 113. (0.00009) RY*( 4) H 10 s( 34.82%)p 1.87( 65.18%) 114. (0.00003) RY*( 5) H 10 s( 9.56%)p 9.46( 90.44%) 115. (0.02217) BD*( 1) C 1 - C 2 ( 49.80%) 0.7057* C 1 s( 29.58%)p 2.38( 70.33%)d 0.00( 0.09%) -0.0002 -0.5433 0.0257 0.0071 -0.0003 0.6658 -0.0150 -0.0121 -0.0038 -0.5095 0.0093 0.0076 0.0007 0.0000 0.0000 0.0000 0.0000 0.0241 -0.0022 -0.0000 0.0000 -0.0000 -0.0000 -0.0071 0.0001 0.0151 -0.0018 ( 50.20%) -0.7085* C 2 s( 30.20%)p 2.31( 69.71%)d 0.00( 0.09%) -0.0001 -0.5491 0.0210 0.0059 0.0004 -0.6479 0.0179 0.0085 0.0064 0.5262 0.0059 -0.0070 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0262 -0.0030 0.0000 -0.0000 0.0000 0.0000 -0.0036 -0.0009 0.0130 -0.0021 116. (0.00753) BD*( 1) C 1 - H 5 ( 40.03%) 0.6327* C 1 s( 23.51%)p 3.25( 76.40%)d 0.00( 0.09%) 0.0001 -0.4848 -0.0059 -0.0023 0.0000 -0.7448 0.0008 -0.0073 -0.0006 -0.4572 -0.0133 0.0008 -0.0004 0.0000 0.0000 0.0000 0.0000 -0.0226 -0.0028 -0.0000 0.0000 -0.0000 -0.0000 -0.0096 -0.0013 0.0170 -0.0015 ( 59.97%) -0.7744* H 5 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0013 -0.0000 0.0149 0.0071 -0.0000 117. (0.00881) BD*( 1) C 1 - H 6 ( 40.37%) 0.6354* C 1 s( 23.49%)p 3.25( 76.42%)d 0.00( 0.09%) 0.0000 0.4845 0.0108 0.0017 -0.0001 0.0006 -0.0139 0.0009 0.0000 -0.5144 0.0020 -0.0019 -0.0004 0.7066 0.0078 0.0012 0.0012 -0.0010 0.0019 -0.0021 0.0018 -0.0257 -0.0004 -0.0067 -0.0025 0.0144 0.0012 ( 59.63%) -0.7722* H 6 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0016 -0.0001 -0.0017 0.0105 -0.0130 118. (0.00881) BD*( 1) C 1 - H 7 ( 40.37%) 0.6354* C 1 s( 23.49%)p 3.25( 76.42%)d 0.00( 0.09%) 0.0000 0.4845 0.0108 0.0017 -0.0001 0.0006 -0.0139 0.0009 0.0000 -0.5144 0.0020 -0.0019 -0.0004 -0.7066 -0.0078 -0.0012 -0.0012 -0.0010 0.0019 0.0021 -0.0018 0.0257 0.0004 -0.0067 -0.0025 0.0144 0.0012 ( 59.63%) -0.7722* H 7 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0016 -0.0001 -0.0017 0.0105 0.0130 119. (0.01181) BD*( 1) C 2 - N 3 ( 59.46%) 0.7711* C 2 s( 25.10%)p 2.98( 74.80%)d 0.00( 0.09%) 0.0001 0.4991 -0.0434 0.0092 0.0001 -0.7582 0.0488 -0.0010 0.0016 -0.4133 -0.0014 0.0046 -0.0007 0.0000 0.0000 0.0000 0.0000 0.0219 0.0035 0.0000 -0.0000 0.0000 0.0000 0.0126 0.0051 -0.0158 -0.0008 ( 40.54%) -0.6367* N 3 s( 33.03%)p 2.02( 66.73%)d 0.01( 0.24%) 0.0001 0.5745 -0.0149 0.0004 -0.0003 0.7197 -0.0168 -0.0207 -0.0007 0.3850 -0.0209 0.0013 0.0035 -0.0000 0.0000 0.0000 0.0000 0.0263 -0.0002 -0.0000 0.0000 0.0000 0.0000 0.0396 -0.0003 -0.0118 -0.0030 120. (0.01950) BD*( 1) C 2 - H 8 ( 40.83%) 0.6390* C 2 s( 22.51%)p 3.44( 77.38%)d 0.00( 0.11%) 0.0001 -0.4737 -0.0263 0.0004 -0.0001 -0.0248 -0.0040 0.0020 0.0007 -0.5232 -0.0055 -0.0019 -0.0011 -0.7064 -0.0212 -0.0023 -0.0030 -0.0005 -0.0005 -0.0022 0.0014 -0.0240 -0.0008 0.0107 0.0010 -0.0196 0.0029 ( 59.17%) -0.7692* H 8 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0029 -0.0001 0.0004 0.0135 0.0131 121. (0.01950) BD*( 1) C 2 - H 9 ( 40.83%) 0.6390* C 2 s( 22.51%)p 3.44( 77.38%)d 0.00( 0.11%) 0.0001 -0.4737 -0.0263 0.0004 -0.0001 -0.0248 -0.0040 0.0020 0.0007 -0.5232 -0.0055 -0.0019 -0.0011 0.7064 0.0212 0.0023 0.0030 -0.0005 -0.0005 0.0022 -0.0014 0.0240 0.0008 0.0107 0.0010 -0.0196 0.0029 ( 59.17%) -0.7692* H 9 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0029 -0.0001 0.0004 0.0135 -0.0131 122. (0.00892) BD*( 1) N 3 - H 4 ( 32.50%) 0.5701* N 3 s( 23.84%)p 3.18( 75.90%)d 0.01( 0.26%) 0.0001 -0.4882 -0.0081 0.0019 0.0002 0.1224 -0.0235 0.0032 0.0009 0.4952 -0.0124 0.0012 -0.0016 -0.7053 0.0251 -0.0030 -0.0005 0.0019 -0.0001 -0.0159 0.0037 0.0405 0.0040 0.0210 0.0014 -0.0138 -0.0026 ( 67.50%) -0.8216* H 4 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0032 -0.0001 -0.0006 -0.0133 0.0137 123. (0.00892) BD*( 1) N 3 - H 10 ( 32.50%) 0.5701* N 3 s( 23.84%)p 3.18( 75.90%)d 0.01( 0.26%) 0.0001 -0.4882 -0.0081 0.0019 0.0002 0.1224 -0.0235 0.0032 0.0009 0.4952 -0.0124 0.0012 -0.0016 0.7053 -0.0251 0.0030 0.0005 0.0019 -0.0001 0.0159 -0.0037 -0.0405 -0.0040 0.0210 0.0014 -0.0138 -0.0026 ( 67.50%) -0.8216* H 10 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0032 -0.0001 -0.0006 -0.0133 -0.0137 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 90.0 142.8 -- -- -- 90.0 319.5 3.2 3. BD ( 1) C 1 - H 6 36.1 270.3 35.7 268.6 1.0 -- -- -- 4. BD ( 1) C 1 - H 7 143.9 270.3 144.3 268.6 1.0 -- -- -- 5. BD ( 1) C 2 - N 3 90.0 206.7 90.0 210.1 3.4 90.0 28.4 1.7 6. BD ( 1) C 2 - H 8 37.0 86.7 36.0 87.2 1.0 -- -- -- 7. BD ( 1) C 2 - H 9 143.0 86.7 144.0 87.2 1.0 -- -- -- 8. BD ( 1) N 3 - H 4 36.7 260.4 35.8 258.0 1.7 -- -- -- 9. BD ( 1) N 3 - H 10 143.3 260.4 144.2 258.0 1.7 -- -- -- 13. LP ( 1) N 3 -- -- 90.0 138.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 58. RY*( 1) N 3 1.10 1.29 0.034 2. BD ( 1) C 1 - H 5 /119. BD*( 1) C 2 - N 3 4.12 0.85 0.053 3. BD ( 1) C 1 - H 6 /121. BD*( 1) C 2 - H 9 2.38 0.89 0.041 4. BD ( 1) C 1 - H 7 /120. BD*( 1) C 2 - H 8 2.38 0.89 0.041 5. BD ( 1) C 2 - N 3 /116. BD*( 1) C 1 - H 5 1.05 1.12 0.031 6. BD ( 1) C 2 - H 8 /118. BD*( 1) C 1 - H 7 2.90 0.89 0.045 6. BD ( 1) C 2 - H 8 /123. BD*( 1) N 3 - H 10 3.26 0.92 0.049 7. BD ( 1) C 2 - H 9 /117. BD*( 1) C 1 - H 6 2.90 0.89 0.045 7. BD ( 1) C 2 - H 9 /122. BD*( 1) N 3 - H 4 3.26 0.92 0.049 8. BD ( 1) N 3 - H 4 / 36. RY*( 1) C 2 1.07 1.45 0.035 8. BD ( 1) N 3 - H 4 /121. BD*( 1) C 2 - H 9 2.14 1.00 0.041 9. BD ( 1) N 3 - H 10 / 36. RY*( 1) C 2 1.07 1.45 0.035 9. BD ( 1) N 3 - H 10 /120. BD*( 1) C 2 - H 8 2.14 1.00 0.041 10. CR ( 1) C 1 / 36. RY*( 1) C 2 0.70 10.86 0.078 10. CR ( 1) C 1 / 41. RY*( 6) C 2 0.79 10.89 0.083 11. CR ( 1) C 2 / 18. RY*( 5) C 1 0.74 10.94 0.080 12. CR ( 1) N 3 / 36. RY*( 1) C 2 1.11 14.96 0.115 12. CR ( 1) N 3 / 41. RY*( 6) C 2 0.56 14.99 0.082 13. LP ( 1) N 3 / 36. RY*( 1) C 2 1.04 1.14 0.031 13. LP ( 1) N 3 / 81. RY*( 2) H 4 0.64 2.27 0.034 13. LP ( 1) N 3 /111. RY*( 2) H 10 0.64 2.27 0.034 13. LP ( 1) N 3 /115. BD*( 1) C 1 - C 2 7.71 0.69 0.065 13. LP ( 1) N 3 /116. BD*( 1) C 1 - H 5 0.85 0.71 0.022 13. LP ( 1) N 3 /120. BD*( 1) C 2 - H 8 1.58 0.70 0.030 13. LP ( 1) N 3 /121. BD*( 1) C 2 - H 9 1.58 0.70 0.030 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C2H7N) 1. BD ( 1) C 1 - C 2 1.99506 -0.61056 58(v) 2. BD ( 1) C 1 - H 5 1.98653 -0.49753 119(v) 3. BD ( 1) C 1 - H 6 1.98959 -0.49837 121(v) 4. BD ( 1) C 1 - H 7 1.98959 -0.49837 120(v) 5. BD ( 1) C 2 - N 3 1.99515 -0.71754 116(v) 6. BD ( 1) C 2 - H 8 1.97973 -0.48960 123(v),118(v) 7. BD ( 1) C 2 - H 9 1.97973 -0.48960 122(v),117(v) 8. BD ( 1) N 3 - H 4 1.98998 -0.60948 121(v),36(v) 9. BD ( 1) N 3 - H 10 1.98998 -0.60948 120(v),36(v) 10. CR ( 1) C 1 1.99937 -10.01996 41(v),36(v) 11. CR ( 1) C 2 1.99938 -10.06094 18(v) 12. CR ( 1) N 3 1.99956 -14.12295 36(v),41(v) 13. LP ( 1) N 3 1.95938 -0.30707 115(v),120(v),121(v),36(v) 116(r),81(v),111(v) 14. RY*( 1) C 1 0.00297 0.69107 15. RY*( 2) C 1 0.00062 0.90789 16. RY*( 3) C 1 0.00062 1.18084 17. RY*( 4) C 1 0.00037 1.19586 18. RY*( 5) C 1 0.00016 0.87630 19. RY*( 6) C 1 0.00008 1.21139 20. RY*( 7) C 1 0.00006 1.19019 21. RY*( 8) C 1 0.00000 0.69973 22. RY*( 9) C 1 0.00000 2.25817 23. RY*( 10) C 1 0.00000 2.44238 24. RY*( 11) C 1 0.00000 0.23064 25. RY*( 12) C 1 0.00000 2.89678 26. RY*( 13) C 1 0.00000 1.87432 27. RY*( 14) C 1 0.00000 2.70223 28. RY*( 15) C 1 0.00000 23.21502 29. RY*( 16) C 1 0.00000 3.09861 30. RY*( 17) C 1 0.00000 1.70984 31. RY*( 18) C 1 0.00000 2.70168 32. RY*( 19) C 1 0.00000 1.22424 33. RY*( 20) C 1 0.00000 2.91269 34. RY*( 21) C 1 0.00000 1.74163 35. RY*( 22) C 1 0.00000 2.76719 36. RY*( 1) C 2 0.00354 0.83589 37. RY*( 2) C 2 0.00238 1.21888 38. RY*( 3) C 2 0.00213 0.79291 39. RY*( 4) C 2 0.00072 1.10924 40. RY*( 5) C 2 0.00051 1.62920 41. RY*( 6) C 2 0.00018 0.86548 42. RY*( 7) C 2 0.00018 3.31598 43. RY*( 8) C 2 0.00003 2.48840 44. RY*( 9) C 2 0.00000 2.07723 45. RY*( 10) C 2 0.00000 2.49298 46. RY*( 11) C 2 0.00000 0.72301 47. RY*( 12) C 2 0.00000 2.76516 48. RY*( 13) C 2 0.00000 23.01111 49. RY*( 14) C 2 0.00000 2.36780 50. RY*( 15) C 2 0.00000 0.94060 51. RY*( 16) C 2 0.00000 0.70874 52. RY*( 17) C 2 0.00000 1.90505 53. RY*( 18) C 2 0.00000 2.84206 54. RY*( 19) C 2 0.00000 1.57354 55. RY*( 20) C 2 0.00000 2.10203 56. RY*( 21) C 2 0.00000 2.00021 57. RY*( 22) C 2 0.00000 2.72987 58. RY*( 1) N 3 0.00341 0.67880 59. RY*( 2) N 3 0.00047 1.95694 60. RY*( 3) N 3 0.00033 1.24179 61. RY*( 4) N 3 0.00016 1.30963 62. RY*( 5) N 3 0.00011 1.05978 63. RY*( 6) N 3 0.00004 1.26193 64. RY*( 7) N 3 0.00001 1.91069 65. RY*( 8) N 3 0.00002 1.69277 66. RY*( 9) N 3 0.00000 3.01606 67. RY*( 10) N 3 0.00000 1.06427 68. RY*( 11) N 3 0.00000 0.39308 69. RY*( 12) N 3 0.00000 4.13368 70. RY*( 13) N 3 0.00000 3.18334 71. RY*( 14) N 3 0.00000 4.85765 72. RY*( 15) N 3 0.00000 35.09395 73. RY*( 16) N 3 0.00000 4.27916 74. RY*( 17) N 3 0.00000 1.71728 75. RY*( 18) N 3 0.00000 4.67179 76. RY*( 19) N 3 0.00000 0.58965 77. RY*( 20) N 3 0.00000 4.52130 78. RY*( 21) N 3 0.00000 1.65612 79. RY*( 22) N 3 0.00000 4.93801 80. RY*( 1) H 4 0.00104 0.86794 81. RY*( 2) H 4 0.00044 1.96240 82. RY*( 3) H 4 0.00020 2.03053 83. RY*( 4) H 4 0.00009 2.28680 84. RY*( 5) H 4 0.00003 2.58034 85. RY*( 1) H 5 0.00106 0.75640 86. RY*( 2) H 5 0.00013 2.02578 87. RY*( 3) H 5 0.00012 1.93847 88. RY*( 4) H 5 0.00006 2.08395 89. RY*( 5) H 5 0.00004 2.75074 90. RY*( 1) H 6 0.00132 0.80574 91. RY*( 2) H 6 0.00015 1.95362 92. RY*( 3) H 6 0.00011 1.95727 93. RY*( 4) H 6 0.00007 2.05777 94. RY*( 5) H 6 0.00004 2.77404 95. RY*( 1) H 7 0.00132 0.80574 96. RY*( 2) H 7 0.00015 1.95362 97. RY*( 3) H 7 0.00011 1.95727 98. RY*( 4) H 7 0.00007 2.05777 99. RY*( 5) H 7 0.00004 2.77404 100. RY*( 1) H 8 0.00142 0.64706 101. RY*( 2) H 8 0.00016 2.03763 102. RY*( 3) H 8 0.00009 2.20266 103. RY*( 4) H 8 0.00006 2.22827 104. RY*( 5) H 8 0.00002 2.78566 105. RY*( 1) H 9 0.00142 0.64706 106. RY*( 2) H 9 0.00016 2.03763 107. RY*( 3) H 9 0.00009 2.20266 108. RY*( 4) H 9 0.00006 2.22827 109. RY*( 5) H 9 0.00002 2.78566 110. RY*( 1) H 10 0.00104 0.86794 111. RY*( 2) H 10 0.00044 1.96240 112. RY*( 3) H 10 0.00020 2.03053 113. RY*( 4) H 10 0.00009 2.28680 114. RY*( 5) H 10 0.00003 2.58034 115. BD*( 1) C 1 - C 2 0.02217 0.38296 116. BD*( 1) C 1 - H 5 0.00753 0.39838 117. BD*( 1) C 1 - H 6 0.00881 0.39579 118. BD*( 1) C 1 - H 7 0.00881 0.39579 119. BD*( 1) C 2 - N 3 0.01181 0.35510 120. BD*( 1) C 2 - H 8 0.01950 0.39073 121. BD*( 1) C 2 - H 9 0.01950 0.39073 122. BD*( 1) N 3 - H 4 0.00892 0.43101 123. BD*( 1) N 3 - H 10 0.00892 0.43101 ------------------------------- Total Lewis 25.85303 ( 99.4347%) Valence non-Lewis 0.11596 ( 0.4460%) Rydberg non-Lewis 0.03100 ( 0.1192%) ------------------------------- Total unit 1 26.00000 (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)\C2H7N1\ESSELMAN\18-Jun-20 26\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\C2H7N ethy lamine anti\\0,1\C\C,1,1.531064442\N,2,1.465669699,1,116.0607399\H,3,1 .015653052,2,110.7115052,1,59.039093,0\H,1,1.094247388,2,111.1537006,3 ,180.,0\H,1,1.093869803,2,111.0172571,3,-59.95926315,0\H,1,1.093869803 ,2,111.0172571,3,59.95926315,0\H,2,1.093795987,1,109.6228484,5,-58.027 67105,0\H,2,1.093795987,1,109.6228484,5,58.02767105,0\H,3,1.015653052, 4,106.6621571,2,120.5195302,0\\Version=ES64L-G16RevC.01\State=1-A'\HF= -135.2242381\RMSD=2.607e-09\Dipole=0.0466948,0.,-0.5311754\Quadrupole= 1.496609,1.6541758,-3.1507847,0.,-0.7982346,0.\PG=CS [SG(C2H1N1),X(H6) ]\\@ The archive entry for this job was punched. REVOLUTIONS HAVE NEVER LIGHTENED THE BURDEN OF TYRANNY: THEY HAVE MERELY SHIFTED IT TO OTHER SHOULDERS. -- G. B. SHAW (1903) Job cpu time: 0 days 0 hours 1 minutes 30.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 6.1 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Jun 18 19:26:21 2026.