Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/199160/Gau-1606075.inp" -scrdir="/scratch/webmo-1704971/199160/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1606076. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 3-Jan-2025 ****************************************** ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ---------------------------------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ----------------- C2H7N ethyl amine ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 N 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 2 B5 1 A4 3 D3 0 H 2 B6 1 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 H 1 B8 2 A7 3 D6 0 H 1 B9 2 A8 3 D7 0 Variables: B1 1.52314 B2 1.46882 B3 1.01484 B4 1.01586 B5 1.09364 B6 1.10053 B7 1.09266 B8 1.09173 B9 1.09434 A1 110.62444 A2 110.90683 A3 110.49185 A4 109.4595 A5 109.31075 A6 110.94391 A7 110.60684 A8 111.00307 D1 177.86268 D2 -63.92951 D3 118.15717 D4 -125.3282 D5 -178.36184 D6 -57.64681 D7 62.07128 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 1.523138 3 7 0 1.374683 0.000000 2.040517 4 1 0 1.379917 0.035356 3.054725 5 1 0 1.854824 -0.854761 1.774388 6 1 0 -0.486600 0.909136 1.887474 7 1 0 -0.600587 -0.847355 1.887074 8 1 0 -1.020050 0.029173 -0.390575 9 1 0 0.546844 0.863247 -0.384238 10 1 0 0.478505 -0.902644 -0.392231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523138 0.000000 3 N 2.460378 1.468821 0.000000 4 H 3.352129 2.061839 1.014838 0.000000 5 H 2.705447 2.057697 1.015863 1.630064 0.000000 6 H 2.150783 1.093640 2.077095 2.368513 2.933665 7 H 2.154011 1.100529 2.154819 2.462719 2.458007 8 H 1.092658 2.168790 3.412595 4.198806 3.705847 9 H 1.091729 2.163866 2.703691 3.633990 3.053200 10 H 1.094340 2.170800 2.745207 3.684277 2.567253 6 7 8 9 10 6 H 0.000000 7 H 1.760186 0.000000 8 H 2.499682 2.476274 0.000000 9 H 2.496154 3.066205 1.775071 0.000000 10 H 3.067741 2.522445 1.764640 1.767231 0.000000 Stoichiometry C2H7N Framework group C1[X(C2H7N)] Deg. of freedom 24 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 6 0 -1.247737 -0.238843 -0.028403 2 6 0 0.046255 0.560242 0.055251 3 7 0 1.209734 -0.319669 -0.116525 4 1 0 2.073043 0.213429 -0.096510 5 1 0 1.262481 -0.991895 0.643282 6 1 0 0.071886 1.297700 -0.751935 7 1 0 0.064918 1.124845 0.999729 8 1 0 -2.117619 0.415029 0.069875 9 1 0 -1.312433 -0.766659 -0.981869 10 1 0 -1.301527 -0.983164 0.772016 --------------------------------------------------------------------- Rotational constants (GHZ): 32.7894291 8.8866967 7.8057960 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 129 symmetry adapted cartesian basis functions of A symmetry. There are 123 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 82.8139524410 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 123 RedAO= T EigKep= 1.17D-04 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 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. Keep R1 ints in memory in canonical form, NReq=30181237. 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) = -135.224257436 A.U. after 11 cycles NFock= 11 Conv=0.47D-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 -- -14.29273 -10.19208 -10.15677 -0.88202 -0.73293 Alpha occ. eigenvalues -- -0.60619 -0.49184 -0.46610 -0.42748 -0.37207 Alpha occ. eigenvalues -- -0.36753 -0.34932 -0.24379 Alpha virt. eigenvalues -- 0.00148 0.02622 0.03113 0.04433 0.07104 Alpha virt. eigenvalues -- 0.07551 0.08183 0.10212 0.11964 0.12826 Alpha virt. eigenvalues -- 0.14480 0.16877 0.17429 0.19517 0.20276 Alpha virt. eigenvalues -- 0.22274 0.23013 0.23401 0.24297 0.26135 Alpha virt. eigenvalues -- 0.28339 0.39639 0.42206 0.44230 0.45870 Alpha virt. eigenvalues -- 0.49507 0.51780 0.55307 0.58240 0.59700 Alpha virt. eigenvalues -- 0.60944 0.62420 0.65486 0.69239 0.70421 Alpha virt. eigenvalues -- 0.72118 0.73487 0.76408 0.79955 0.81707 Alpha virt. eigenvalues -- 0.91083 0.91863 0.98255 1.01359 1.05284 Alpha virt. eigenvalues -- 1.14027 1.17357 1.20690 1.24802 1.26036 Alpha virt. eigenvalues -- 1.30433 1.38621 1.40315 1.46227 1.50285 Alpha virt. eigenvalues -- 1.65258 1.68635 1.71184 1.73510 1.78773 Alpha virt. eigenvalues -- 1.84229 1.91952 1.96485 1.98880 2.14776 Alpha virt. eigenvalues -- 2.17202 2.18775 2.24112 2.28746 2.33537 Alpha virt. eigenvalues -- 2.35777 2.37340 2.42924 2.44886 2.56509 Alpha virt. eigenvalues -- 2.59592 2.65706 2.67531 2.70561 2.72092 Alpha virt. eigenvalues -- 2.73211 2.80883 2.85516 3.09994 3.24422 Alpha virt. eigenvalues -- 3.25792 3.32885 3.35999 3.43321 3.43983 Alpha virt. eigenvalues -- 3.45865 3.49973 3.55179 3.57946 3.65152 Alpha virt. eigenvalues -- 4.09878 4.21284 4.22152 4.25179 4.47262 Alpha virt. eigenvalues -- 4.79997 4.87573 4.98743 5.07499 5.09208 Alpha virt. eigenvalues -- 5.22027 5.29248 23.90238 24.01560 35.62454 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.29273 -10.19208 -10.15677 -0.88202 -0.73293 1 1 C 1S -0.00000 0.00191 0.56295 -0.02125 -0.08792 2 2S 0.00001 0.00151 0.46313 -0.03264 -0.13610 3 2PX 0.00011 0.00040 0.00014 0.01515 0.01235 4 2PY -0.00003 0.00023 0.00016 0.00492 0.01254 5 2PZ 0.00000 0.00002 0.00007 0.00082 0.00180 6 3S 0.00002 0.00082 0.01994 0.08280 0.35459 7 3PX -0.00071 -0.00078 -0.00102 0.02625 0.02550 8 3PY 0.00019 -0.00021 -0.00081 0.00784 0.02226 9 3PZ -0.00003 0.00002 -0.00012 0.00091 0.00361 10 4S -0.00274 0.00398 -0.00846 0.05110 0.19707 11 4PX -0.00191 -0.00003 -0.00218 0.01578 0.00164 12 4PY -0.00020 0.00006 -0.00095 0.00332 0.00796 13 4PZ 0.00003 0.00008 0.00003 -0.00018 0.00148 14 5S 0.00153 0.00358 -0.01403 -0.00419 0.04723 15 5PX 0.00064 0.00080 -0.00212 -0.00160 0.00436 16 5PY -0.00021 0.00065 -0.00073 -0.00182 0.00333 17 5PZ -0.00009 0.00012 -0.00002 0.00034 -0.00213 18 6D 0 0.00007 -0.00000 0.00006 -0.00142 -0.00163 19 6D+1 0.00001 0.00000 -0.00003 0.00015 0.00013 20 6D-1 -0.00003 0.00000 0.00001 0.00011 0.00026 21 6D+2 -0.00002 -0.00000 -0.00001 0.00160 0.00084 22 6D-2 0.00006 0.00005 -0.00009 0.00137 0.00254 23 7D 0 -0.00059 0.00019 0.00068 0.00036 -0.00295 24 7D+1 -0.00009 -0.00019 -0.00015 0.00062 0.00092 25 7D-1 0.00039 -0.00004 -0.00012 -0.00070 -0.00092 26 7D+2 0.00017 -0.00021 -0.00062 0.00250 0.00016 27 7D-2 -0.00099 -0.00169 -0.00123 0.00580 0.00610 28 2 C 1S 0.00002 0.56305 -0.00192 -0.05684 -0.05485 29 2S -0.00009 0.46317 -0.00165 -0.08763 -0.08507 30 2PX 0.00012 0.00025 -0.00042 0.03060 -0.05495 31 2PY -0.00012 -0.00055 -0.00030 -0.02611 -0.00155 32 2PZ -0.00003 -0.00005 -0.00001 -0.00306 -0.00148 33 3S 0.00030 0.01946 0.00069 0.22749 0.22524 34 3PX 0.00056 0.00034 0.00055 0.04432 -0.08238 35 3PY -0.00017 0.00165 0.00067 -0.04373 -0.00893 36 3PZ -0.00001 -0.00001 -0.00002 -0.00517 -0.00382 37 4S 0.00943 -0.00767 0.00527 0.07480 0.12968 38 4PX 0.00089 0.00066 0.00042 0.01416 -0.03335 39 4PY -0.00233 0.00281 0.00011 -0.00621 -0.00484 40 4PZ -0.00073 0.00024 -0.00026 0.00212 0.00230 41 5S -0.00456 -0.00779 0.01194 0.03020 -0.02694 42 5PX -0.00106 0.00003 -0.00189 0.00293 0.01057 43 5PY 0.00159 0.00001 -0.00210 -0.00475 0.00821 44 5PZ 0.00043 -0.00009 -0.00042 -0.00195 0.00519 45 6D 0 -0.00001 0.00005 -0.00004 -0.00451 -0.00035 46 6D+1 -0.00004 -0.00004 0.00002 -0.00083 0.00046 47 6D-1 0.00004 -0.00001 0.00000 0.00054 0.00014 48 6D+2 -0.00000 -0.00015 0.00000 0.00244 0.00043 49 6D-2 -0.00011 -0.00006 0.00011 -0.00575 0.00698 50 7D 0 0.00014 0.00189 0.00112 -0.00943 -0.00353 51 7D+1 0.00031 -0.00007 -0.00031 -0.00085 -0.00004 52 7D-1 -0.00016 -0.00027 -0.00016 -0.00104 0.00036 53 7D+2 0.00020 -0.00069 -0.00054 0.00418 0.00124 54 7D-2 0.00027 -0.00024 -0.00132 -0.00792 0.01001 55 3 N 1S 0.55738 -0.00003 0.00000 -0.09981 0.04390 56 2S 0.46572 -0.00010 0.00001 -0.15678 0.06937 57 2PX -0.00005 -0.00029 -0.00009 -0.00581 -0.04009 58 2PY 0.00069 0.00017 -0.00004 0.02202 0.00544 59 2PZ 0.00105 0.00002 0.00003 0.03156 -0.01885 60 3S 0.01606 0.00094 -0.00003 0.42848 -0.19491 61 3PX 0.00082 0.00043 0.00047 -0.01568 -0.05579 62 3PY -0.00016 -0.00002 0.00018 0.03738 0.00653 63 3PZ 0.00074 0.00000 -0.00012 0.04714 -0.02759 64 4S -0.00960 0.00029 -0.00121 0.28538 -0.13567 65 4PX 0.00429 0.00148 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116 117 118 119 120 116 4PY 0.00059 117 4PZ -0.00000 0.00113 118 10 H 1S 0.00001 0.00004 0.08317 119 2S 0.00008 0.00033 0.08346 0.16888 120 3S 0.00006 -0.00006 0.01692 0.05257 0.03357 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 0.00007 0.00000 0.00000 0.00000 121 122 123 121 4PX 0.00029 122 4PY -0.00000 0.00085 123 4PZ -0.00000 0.00000 0.00085 Gross orbital populations: 1 1 1 C 1S 1.10315 2 2S 0.88551 3 2PX 0.21609 4 2PY 0.21917 5 2PZ 0.22395 6 3S 0.74674 7 3PX 0.49606 8 3PY 0.48901 9 3PZ 0.49198 10 4S 0.45883 11 4PX 0.26830 12 4PY 0.29263 13 4PZ 0.31651 14 5S 0.07948 15 5PX -0.00653 16 5PY 0.00433 17 5PZ 0.01681 18 6D 0 0.00264 19 6D+1 0.00056 20 6D-1 0.00387 21 6D+2 0.00155 22 6D-2 0.00364 23 7D 0 0.00361 24 7D+1 0.00827 25 7D-1 0.01216 26 7D+2 0.00698 27 7D-2 0.00996 28 2 C 1S 1.10327 29 2S 0.88556 30 2PX 0.20022 31 2PY 0.21168 32 2PZ 0.22829 33 3S 0.74894 34 3PX 0.47490 35 3PY 0.48495 36 3PZ 0.49918 37 4S 0.37987 38 4PX 0.18180 39 4PY 0.24541 40 4PZ 0.26056 41 5S 0.05237 42 5PX -0.01256 43 5PY 0.00208 44 5PZ 0.00647 45 6D 0 0.00322 46 6D+1 0.00167 47 6D-1 0.00549 48 6D+2 0.00305 49 6D-2 0.00522 50 7D 0 0.00992 51 7D+1 0.02284 52 7D-1 0.02664 53 7D+2 0.03177 54 7D-2 0.02299 55 3 N 1S 1.09461 56 2S 0.89641 57 2PX 0.23568 58 2PY 0.25672 59 2PZ 0.30507 60 3S 0.86660 61 3PX 0.53910 62 3PY 0.57036 63 3PZ 0.64771 64 4S 0.67670 65 4PX 0.31748 66 4PY 0.38633 67 4PZ 0.54557 68 5S -0.06515 69 5PX 0.00754 70 5PY 0.03904 71 5PZ 0.12056 72 6D 0 0.00113 73 6D+1 0.00036 74 6D-1 0.00144 75 6D+2 0.00066 76 6D-2 0.00202 77 7D 0 0.00548 78 7D+1 0.00551 79 7D-1 0.00778 80 7D+2 0.00589 81 7D-2 0.00924 82 4 H 1S 0.27929 83 2S 0.43617 84 3S 0.03077 85 4PX 0.01907 86 4PY 0.01131 87 4PZ 0.01347 88 5 H 1S 0.27916 89 2S 0.43437 90 3S 0.04390 91 4PX 0.00710 92 4PY 0.01735 93 4PZ 0.01923 94 6 H 1S 0.28360 95 2S 0.50998 96 3S 0.09082 97 4PX 0.00334 98 4PY 0.00972 99 4PZ 0.01024 100 7 H 1S 0.28332 101 2S 0.50847 102 3S 0.10131 103 4PX 0.00363 104 4PY 0.00765 105 4PZ 0.01201 106 8 H 1S 0.27972 107 2S 0.49775 108 3S 0.08720 109 4PX 0.01167 110 4PY 0.00777 111 4PZ 0.00514 112 9 H 1S 0.27962 113 2S 0.49308 114 3S 0.07822 115 4PX 0.00460 116 4PY 0.00743 117 4PZ 0.01255 118 10 H 1S 0.27994 119 2S 0.49978 120 3S 0.09500 121 4PX 0.00472 122 4PY 0.00970 123 4PZ 0.00992 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.994165 0.253634 -0.037743 0.019837 -0.020683 -0.049331 2 C 0.253634 4.877500 0.260314 -0.052186 -0.016870 0.443951 3 N -0.037743 0.260314 6.624568 0.398160 0.382151 -0.048734 4 H 0.019837 -0.052186 0.398160 0.479196 -0.046824 -0.007219 5 H -0.020683 -0.016870 0.382151 -0.046824 0.492548 0.009079 6 H -0.049331 0.443951 -0.048734 -0.007219 0.009079 0.615861 7 H -0.049716 0.443031 -0.098266 -0.000434 -0.003506 -0.052231 8 H 0.408790 -0.040725 0.010653 -0.000520 -0.000168 -0.004721 9 H 0.427954 -0.048534 -0.000685 0.000107 -0.000036 -0.007654 10 H 0.408368 -0.034285 -0.010592 -0.000042 0.005419 0.008699 7 8 9 10 1 C -0.049716 0.408790 0.427954 0.408368 2 C 0.443031 -0.040725 -0.048534 -0.034285 3 N -0.098266 0.010653 -0.000685 -0.010592 4 H -0.000434 -0.000520 0.000107 -0.000042 5 H -0.003506 -0.000168 -0.000036 0.005419 6 H -0.052231 -0.004721 -0.007654 0.008699 7 H 0.678917 -0.001967 0.009035 -0.008476 8 H -0.001967 0.576728 -0.028549 -0.030270 9 H 0.009035 -0.028549 0.557143 -0.033282 10 H -0.008476 -0.030270 -0.033282 0.593516 Mulliken charges: 1 1 C -0.355275 2 C -0.085829 3 N -0.479824 4 H 0.209926 5 H 0.198890 6 H 0.092301 7 H 0.083615 8 H 0.110750 9 H 0.124501 10 H 0.100945 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.019079 2 C 0.090087 3 N -0.071008 Electronic spatial extent (au): = 209.8378 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1378 Y= 0.6582 Z= 1.1388 Tot= 1.3225 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.7397 YY= -21.1134 ZZ= -21.7982 XY= 0.8107 XZ= 1.6160 YZ= -1.8567 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1441 YY= -0.2297 ZZ= -0.9144 XY= 0.8107 XZ= 1.6160 YZ= -1.8567 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.6865 YYY= -0.4218 ZZZ= 1.1596 XYY= 1.0721 XXY= 2.2496 XXZ= 1.7963 XZZ= -0.2774 YZZ= 0.0359 YYZ= 1.4402 XYZ= -2.2420 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -168.7769 YYYY= -66.4877 ZZZZ= -41.8457 XXXY= 0.7939 XXXZ= 2.0953 YYYX= -0.7785 YYYZ= -3.9272 ZZZX= 2.6554 ZZZY= -2.2977 XXYY= -40.8022 XXZZ= -39.8991 YYZZ= -16.7521 XXYZ= -3.1731 YYXZ= 2.0762 ZZXY= 1.0727 N-N= 8.281395244101D+01 E-N=-4.796218595098D+02 KE= 1.345850319295D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.292727 22.052707 2 O -10.192081 15.959381 3 O -10.156774 15.955207 4 O -0.882020 1.761718 5 O -0.732926 1.452271 6 O -0.606190 1.374400 7 O -0.491841 1.209285 8 O -0.466101 1.109304 9 O -0.427477 1.170572 10 O -0.372067 1.220089 11 O -0.367531 1.270107 12 O -0.349321 1.147189 13 O -0.243786 1.610287 14 V 0.001477 0.375610 15 V 0.026224 0.331306 16 V 0.031133 0.301924 17 V 0.044333 0.275721 18 V 0.071043 0.373858 19 V 0.075511 0.234764 20 V 0.081831 0.237938 21 V 0.102120 0.334013 22 V 0.119636 0.406999 23 V 0.128263 0.449619 24 V 0.144796 0.588615 25 V 0.168773 0.679610 26 V 0.174289 0.715624 27 V 0.195174 0.778660 28 V 0.202764 0.679320 29 V 0.222736 0.910086 30 V 0.230134 0.866846 31 V 0.234007 1.018449 32 V 0.242969 0.974564 33 V 0.261353 1.262822 34 V 0.283386 0.841065 35 V 0.396392 0.883257 36 V 0.422062 0.878425 37 V 0.442299 0.983410 38 V 0.458696 0.942167 39 V 0.495075 1.615393 40 V 0.517798 1.466086 41 V 0.553075 1.590931 42 V 0.582401 1.607338 43 V 0.596998 1.556384 44 V 0.609440 1.742387 45 V 0.624197 1.746230 46 V 0.654865 1.739874 47 V 0.692391 1.766646 48 V 0.704212 1.722590 49 V 0.721184 1.694574 50 V 0.734867 1.892717 51 V 0.764080 1.890718 52 V 0.799553 1.730485 53 V 0.817073 1.817021 54 V 0.910835 1.640129 55 V 0.918635 1.625880 56 V 0.982549 1.870197 57 V 1.013591 1.644216 58 V 1.052837 1.923517 59 V 1.140266 2.130391 60 V 1.173565 1.909484 61 V 1.206904 2.041914 62 V 1.248024 2.140798 63 V 1.260362 2.087286 64 V 1.304332 2.209424 65 V 1.386213 2.416261 66 V 1.403151 2.325796 67 V 1.462270 2.138959 68 V 1.502849 2.318515 69 V 1.652579 2.308657 70 V 1.686346 2.432672 71 V 1.711844 2.768895 72 V 1.735098 2.447364 73 V 1.787734 2.567924 74 V 1.842291 2.658247 75 V 1.919520 2.710356 76 V 1.964847 2.665276 77 V 1.988805 2.819172 78 V 2.147761 3.704245 79 V 2.172017 3.724438 80 V 2.187747 3.755503 81 V 2.241117 3.402255 82 V 2.287462 3.938152 83 V 2.335373 3.980708 84 V 2.357770 3.733580 85 V 2.373398 3.460803 86 V 2.429241 3.428990 87 V 2.448861 3.383033 88 V 2.565091 4.284280 89 V 2.595919 3.886086 90 V 2.657057 4.043073 91 V 2.675313 4.014023 92 V 2.705608 4.367779 93 V 2.720924 4.221539 94 V 2.732110 4.221028 95 V 2.808831 4.768510 96 V 2.855155 4.638211 97 V 3.099940 5.993148 98 V 3.244222 6.112240 99 V 3.257921 5.954701 100 V 3.328848 5.589805 101 V 3.359986 5.228185 102 V 3.433209 5.495271 103 V 3.439831 5.508986 104 V 3.458649 6.019924 105 V 3.499732 5.186436 106 V 3.551788 5.372038 107 V 3.579461 5.974674 108 V 3.651516 6.390802 109 V 4.098779 8.431413 110 V 4.212836 6.198171 111 V 4.221515 6.330069 112 V 4.251795 6.535789 113 V 4.472622 7.163968 114 V 4.799972 9.057683 115 V 4.875734 8.693822 116 V 4.987431 7.750013 117 V 5.074986 7.462719 118 V 5.092077 7.511578 119 V 5.220270 7.919795 120 V 5.292480 7.951329 121 V 23.902378 60.308864 122 V 24.015599 60.402821 123 V 35.624538 89.015513 Total kinetic energy from orbitals= 1.345850319295D+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 ethyl amine Storage needed: 45999 in NPA, 61012 in NBO ( 104857000 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 -10.01615 2 C 1 S Val( 2S) 1.09239 -0.25003 3 C 1 S Ryd( 3S) 0.00167 0.60656 4 C 1 S Ryd( 4S) 0.00038 0.81990 5 C 1 S Ryd( 5S) 0.00000 23.34214 6 C 1 px Val( 2p) 1.10596 -0.08568 7 C 1 px Ryd( 4p) 0.00237 0.53449 8 C 1 px Ryd( 3p) 0.00029 0.35864 9 C 1 px Ryd( 5p) 0.00008 3.06933 10 C 1 py Val( 2p) 1.16395 -0.08362 11 C 1 py Ryd( 4p) 0.00141 0.52313 12 C 1 py Ryd( 3p) 0.00015 0.35986 13 C 1 py Ryd( 5p) 0.00005 3.08229 14 C 1 pz Val( 2p) 1.20634 -0.08605 15 C 1 pz Ryd( 4p) 0.00082 0.50546 16 C 1 pz Ryd( 3p) 0.00010 0.34281 17 C 1 pz Ryd( 5p) 0.00001 3.06431 18 C 1 dxy Ryd( 3d) 0.00128 2.03735 19 C 1 dxy Ryd( 4d) 0.00005 2.93961 20 C 1 dxz Ryd( 3d) 0.00011 1.68499 21 C 1 dxz Ryd( 4d) 0.00007 2.57909 22 C 1 dyz Ryd( 3d) 0.00162 1.96399 23 C 1 dyz Ryd( 4d) 0.00001 2.89047 24 C 1 dx2y2 Ryd( 3d) 0.00033 1.78872 25 C 1 dx2y2 Ryd( 4d) 0.00007 2.69287 26 C 1 dz2 Ryd( 3d) 0.00119 1.91168 27 C 1 dz2 Ryd( 4d) 0.00002 2.84022 28 C 2 S Cor( 1S) 1.99938 -10.06071 29 C 2 S Val( 2S) 1.01291 -0.23463 30 C 2 S Ryd( 3S) 0.00439 0.75892 31 C 2 S Ryd( 4S) 0.00041 0.93380 32 C 2 S Ryd( 5S) 0.00000 23.00100 33 C 2 px Val( 2p) 0.92998 -0.07509 34 C 2 px Ryd( 3p) 0.00233 0.57501 35 C 2 px Ryd( 4p) 0.00037 0.98059 36 C 2 px Ryd( 5p) 0.00021 2.40531 37 C 2 py Val( 2p) 1.05037 -0.08278 38 C 2 py Ryd( 3p) 0.00120 0.53153 39 C 2 py Ryd( 4p) 0.00014 0.89916 40 C 2 py Ryd( 5p) 0.00016 2.44629 41 C 2 pz Val( 2p) 1.17279 -0.08090 42 C 2 pz Ryd( 3p) 0.00245 0.61940 43 C 2 pz Ryd( 4p) 0.00008 0.81051 44 C 2 pz Ryd( 5p) 0.00011 2.53512 45 C 2 dxy Ryd( 3d) 0.00132 2.15683 46 C 2 dxy Ryd( 4d) 0.00009 2.96569 47 C 2 dxz Ryd( 3d) 0.00038 1.88797 48 C 2 dxz Ryd( 4d) 0.00007 2.42912 49 C 2 dyz Ryd( 3d) 0.00160 2.11906 50 C 2 dyz Ryd( 4d) 0.00004 2.81840 51 C 2 dx2y2 Ryd( 3d) 0.00044 2.01459 52 C 2 dx2y2 Ryd( 4d) 0.00017 2.67471 53 C 2 dz2 Ryd( 3d) 0.00138 2.08238 54 C 2 dz2 Ryd( 4d) 0.00009 2.79063 55 N 3 S Cor( 1S) 1.99953 -14.12336 56 N 3 S Val( 2S) 1.41958 -0.56886 57 N 3 S Ryd( 3S) 0.00112 0.65310 58 N 3 S Ryd( 4S) 0.00024 1.65599 59 N 3 S Ryd( 5S) 0.00000 34.84437 60 N 3 px Val( 2p) 1.28088 -0.17839 61 N 3 px Ryd( 3p) 0.00324 0.54713 62 N 3 px Ryd( 4p) 0.00038 0.59464 63 N 3 px Ryd( 5p) 0.00004 4.38338 64 N 3 py Val( 2p) 1.41980 -0.18748 65 N 3 py Ryd( 3p) 0.00364 0.52784 66 N 3 py Ryd( 4p) 0.00027 0.58058 67 N 3 py Ryd( 5p) 0.00004 4.28424 68 N 3 pz Val( 2p) 1.70583 -0.20781 69 N 3 pz Ryd( 3p) 0.00659 0.46128 70 N 3 pz Ryd( 4p) 0.00024 0.58443 71 N 3 pz Ryd( 5p) 0.00003 4.07651 72 N 3 dxy Ryd( 3d) 0.00310 1.68373 73 N 3 dxy Ryd( 4d) 0.00005 5.10231 74 N 3 dxz Ryd( 3d) 0.00155 1.24890 75 N 3 dxz Ryd( 4d) 0.00006 4.84196 76 N 3 dyz Ryd( 3d) 0.00381 1.47459 77 N 3 dyz Ryd( 4d) 0.00007 4.97162 78 N 3 dx2y2 Ryd( 3d) 0.00032 1.38349 79 N 3 dx2y2 Ryd( 4d) 0.00011 4.96665 80 N 3 dz2 Ryd( 3d) 0.00468 1.41999 81 N 3 dz2 Ryd( 4d) 0.00004 4.93239 82 H 4 S Val( 1S) 0.64637 0.09392 83 H 4 S Ryd( 2S) 0.00050 0.53426 84 H 4 S Ryd( 3S) 0.00020 2.36839 85 H 4 px Ryd( 2p) 0.00026 2.57757 86 H 4 py Ryd( 2p) 0.00021 2.26961 87 H 4 pz Ryd( 2p) 0.00040 1.96023 88 H 5 S Val( 1S) 0.65241 0.08880 89 H 5 S Ryd( 2S) 0.00104 0.64769 90 H 5 S Ryd( 3S) 0.00023 2.23639 91 H 5 px Ryd( 2p) 0.00018 2.09324 92 H 5 py Ryd( 2p) 0.00028 2.35803 93 H 5 pz Ryd( 2p) 0.00044 2.39987 94 H 6 S Val( 1S) 0.82002 0.02568 95 H 6 S Ryd( 2S) 0.00146 0.58324 96 H 6 S Ryd( 3S) 0.00011 2.22632 97 H 6 px Ryd( 2p) 0.00011 2.13398 98 H 6 py Ryd( 2p) 0.00023 2.50947 99 H 6 pz Ryd( 2p) 0.00021 2.44763 100 H 7 S Val( 1S) 0.84457 0.01756 101 H 7 S Ryd( 2S) 0.00215 0.56341 102 H 7 S Ryd( 3S) 0.00011 2.26410 103 H 7 px Ryd( 2p) 0.00014 2.15049 104 H 7 py Ryd( 2p) 0.00019 2.32849 105 H 7 pz Ryd( 2p) 0.00027 2.59995 106 H 8 S Val( 1S) 0.79974 0.03591 107 H 8 S Ryd( 2S) 0.00059 0.65985 108 H 8 S Ryd( 3S) 0.00009 2.10487 109 H 8 px Ryd( 2p) 0.00022 2.57202 110 H 8 py Ryd( 2p) 0.00015 2.30074 111 H 8 pz Ryd( 2p) 0.00011 1.94953 112 H 9 S Val( 1S) 0.79517 0.04522 113 H 9 S Ryd( 2S) 0.00144 0.76900 114 H 9 S Ryd( 3S) 0.00011 2.00955 115 H 9 px Ryd( 2p) 0.00012 2.05555 116 H 9 py Ryd( 2p) 0.00015 2.17664 117 H 9 pz Ryd( 2p) 0.00023 2.61092 118 H 10 S Val( 1S) 0.81001 0.03041 119 H 10 S Ryd( 2S) 0.00101 0.66931 120 H 10 S Ryd( 3S) 0.00010 2.10238 121 H 10 px Ryd( 2p) 0.00013 2.03738 122 H 10 py Ryd( 2p) 0.00020 2.36127 123 H 10 pz Ryd( 2p) 0.00019 2.40774 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 -0.58010 1.99937 4.56865 0.01208 6.58010 C 2 -0.18285 1.99938 4.16605 0.01742 6.18285 N 3 -0.85524 1.99953 5.82609 0.02962 7.85524 H 4 0.35206 0.00000 0.64637 0.00157 0.64794 H 5 0.34541 0.00000 0.65241 0.00218 0.65459 H 6 0.17787 0.00000 0.82002 0.00211 0.82213 H 7 0.15258 0.00000 0.84457 0.00285 0.84742 H 8 0.19911 0.00000 0.79974 0.00116 0.80089 H 9 0.20280 0.00000 0.79517 0.00204 0.79720 H 10 0.18837 0.00000 0.81001 0.00162 0.81163 ======================================================================= * Total * -0.00000 5.99829 19.92907 0.07264 26.00000 Natural Population -------------------------------------------------------- Core 5.99829 ( 99.9714% of 6) Valence 19.92907 ( 99.6453% of 20) Natural Minimal Basis 25.92736 ( 99.7206% of 26) Natural Rydberg Basis 0.07264 ( 0.2794% of 26) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.09)2p( 3.48) C 2 [core]2S( 1.01)2p( 3.15)3p( 0.01)3d( 0.01) N 3 [core]2S( 1.42)2p( 4.41)3p( 0.01)3d( 0.01) H 4 1S( 0.65) H 5 1S( 0.65) H 6 1S( 0.82) H 7 1S( 0.84) H 8 1S( 0.80) H 9 1S( 0.80) H 10 1S( 0.81) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 25.85920 0.14080 3 9 0 1 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 5.99828 ( 99.971% of 6) Valence Lewis 19.86092 ( 99.305% of 20) ================== ============================ Total Lewis 25.85920 ( 99.458% of 26) ----------------------------------------------------- Valence non-Lewis 0.11068 ( 0.426% of 26) Rydberg non-Lewis 0.03012 ( 0.116% of 26) ================== ============================ Total non-Lewis 0.14080 ( 0.542% of 26) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99099) BD ( 1) C 1 - C 2 ( 49.57%) 0.7041* C 1 s( 29.37%)p 2.40( 70.53%)d 0.00( 0.09%) 0.0002 0.5413 -0.0264 0.0037 0.0002 0.7106 -0.0143 -0.0126 -0.0039 0.4442 -0.0127 -0.0065 -0.0001 0.0487 -0.0020 -0.0014 -0.0002 0.0223 -0.0016 0.0039 -0.0013 0.0014 0.0000 0.0124 -0.0011 -0.0162 0.0025 ( 50.43%) 0.7101* C 2 s( 29.47%)p 2.39( 70.45%)d 0.00( 0.08%) 0.0001 0.5424 -0.0218 -0.0053 -0.0003 -0.7110 0.0111 -0.0101 0.0063 -0.4435 -0.0087 -0.0049 0.0005 -0.0440 -0.0013 -0.0002 -0.0009 0.0244 -0.0032 0.0024 0.0003 0.0012 -0.0009 0.0070 0.0011 -0.0131 0.0019 2. (1.98673) BD ( 1) C 1 - H 8 ( 59.88%) 0.7738* C 1 s( 23.44%)p 3.26( 76.47%)d 0.00( 0.09%) 0.0001 -0.4841 -0.0056 0.0017 0.0000 0.6985 -0.0031 0.0067 0.0004 -0.5203 -0.0138 -0.0006 -0.0005 -0.0760 -0.0023 -0.0001 0.0002 0.0239 0.0027 0.0050 -0.0008 -0.0038 0.0007 -0.0042 -0.0012 0.0166 -0.0017 ( 40.12%) 0.6334* H 8 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0001 -0.0000 -0.0137 0.0082 0.0016 3. (1.98949) BD ( 1) C 1 - H 9 ( 60.30%) 0.7765* C 1 s( 23.90%)p 3.18( 76.00%)d 0.00( 0.09%) -0.0000 -0.4888 -0.0094 -0.0001 -0.0000 0.0569 -0.0101 0.0011 0.0009 0.4196 -0.0021 0.0014 0.0001 0.7620 0.0094 0.0021 0.0015 -0.0022 0.0017 -0.0011 -0.0009 -0.0222 -0.0006 0.0042 0.0018 -0.0196 -0.0009 ( 39.70%) 0.6301* H 9 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0022 0.0000 -0.0014 -0.0085 -0.0138 4. (1.98913) BD ( 1) C 1 - H 10 ( 59.55%) 0.7717* C 1 s( 23.35%)p 3.28( 76.55%)d 0.00( 0.10%) -0.0000 -0.4831 -0.0097 0.0007 0.0001 0.0390 -0.0152 0.0005 0.0001 0.5949 -0.0005 0.0015 0.0004 -0.6401 -0.0083 -0.0014 -0.0012 -0.0012 0.0007 -0.0007 0.0022 0.0279 -0.0005 0.0088 0.0032 -0.0098 -0.0004 ( 40.45%) 0.6360* H 10 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0016 -0.0001 -0.0028 -0.0114 0.0113 5. (1.99456) BD ( 1) C 2 - N 3 ( 40.48%) 0.6362* C 2 s( 24.94%)p 3.01( 74.95%)d 0.00( 0.10%) -0.0001 -0.4973 0.0450 -0.0089 -0.0001 -0.6986 0.0406 -0.0020 0.0001 0.5049 -0.0121 0.0020 -0.0005 0.0690 -0.0082 -0.0005 -0.0021 0.0243 0.0054 0.0055 0.0006 -0.0021 -0.0020 -0.0050 -0.0021 0.0186 -0.0025 ( 59.52%) 0.7715* N 3 s( 32.13%)p 2.10( 67.64%)d 0.01( 0.23%) -0.0001 -0.5666 -0.0171 0.0008 0.0001 0.6486 -0.0191 -0.0146 0.0016 -0.4957 0.0163 0.0104 -0.0002 -0.0945 -0.0058 0.0083 0.0027 0.0323 0.0021 0.0243 -0.0014 -0.0068 -0.0020 -0.0004 -0.0008 0.0248 -0.0010 6. (1.97948) BD ( 1) C 2 - H 6 ( 59.13%) 0.7690* C 2 s( 22.59%)p 3.42( 77.31%)d 0.00( 0.11%) -0.0001 0.4746 0.0246 0.0001 0.0001 0.0302 0.0012 -0.0026 0.0012 0.5945 0.0099 -0.0027 0.0014 -0.6467 -0.0164 0.0030 -0.0036 0.0038 -0.0017 0.0001 -0.0006 -0.0268 0.0004 -0.0117 -0.0003 0.0140 -0.0022 ( 40.87%) 0.6393* H 6 s( 99.97%)p 0.00( 0.03%) 0.9998 -0.0028 -0.0002 -0.0000 -0.0136 0.0127 7. (1.98710) BD ( 1) C 2 - H 7 ( 58.43%) 0.7644* C 2 s( 23.36%)p 3.28( 76.54%)d 0.00( 0.10%) -0.0000 0.4825 0.0284 -0.0015 0.0001 0.0483 -0.0000 -0.0001 0.0008 0.4355 0.0030 -0.0026 0.0002 0.7570 0.0183 -0.0032 0.0031 0.0028 -0.0011 0.0004 0.0003 0.0212 0.0011 -0.0073 -0.0011 0.0228 -0.0025 ( 41.57%) 0.6447* H 7 s( 99.97%)p 0.00( 0.03%) 0.9998 -0.0059 -0.0002 -0.0009 -0.0108 -0.0149 8. (1.99009) BD ( 1) N 3 - H 4 ( 67.70%) 0.8228* N 3 s( 23.74%)p 3.20( 76.01%)d 0.01( 0.25%) -0.0002 0.4872 -0.0033 0.0049 -0.0000 0.7541 -0.0284 0.0041 -0.0009 0.4360 -0.0009 -0.0003 -0.0005 -0.0173 0.0137 -0.0013 -0.0021 0.0361 0.0044 0.0215 -0.0018 0.0080 0.0003 0.0048 0.0035 -0.0250 -0.0013 ( 32.30%) 0.5683* H 4 s( 99.97%)p 0.00( 0.03%) 0.9998 -0.0013 0.0003 -0.0154 -0.0096 -0.0032 9. (1.99059) BD ( 1) N 3 - H 5 ( 67.51%) 0.8217* N 3 s( 23.72%)p 3.20( 76.02%)d 0.01( 0.25%) -0.0001 0.4870 -0.0059 0.0041 -0.0001 0.0509 -0.0105 0.0004 -0.0006 -0.6051 0.0347 -0.0028 -0.0013 0.6245 -0.0095 0.0007 -0.0015 -0.0012 -0.0005 0.0009 0.0014 -0.0378 -0.0038 0.0012 -0.0046 0.0325 0.0010 ( 32.49%) 0.5700* H 5 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0032 0.0003 -0.0021 0.0106 -0.0158 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 -0.0001 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0001 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 12. (1.99953) CR ( 1) N 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 -0.0000 0.0000 -0.0000 0.0002 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0002 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 13. (1.96274) LP ( 1) N 3 s( 20.25%)p 3.93( 79.56%)d 0.01( 0.19%) 0.0001 0.4499 -0.0061 -0.0056 0.0001 -0.0541 -0.0100 0.0045 0.0013 -0.4395 -0.0220 -0.0026 -0.0004 -0.7723 -0.0481 -0.0061 -0.0002 -0.0044 0.0014 -0.0083 0.0017 -0.0294 0.0032 0.0091 -0.0015 -0.0291 0.0041 14. (0.00347) RY*( 1) C 1 s( 19.43%)p 4.03( 78.27%)d 0.12( 2.29%) -0.0000 -0.0010 0.4408 -0.0038 0.0041 0.0112 0.7111 0.0877 -0.0286 0.0237 -0.4953 0.1452 -0.0144 0.0001 0.0299 0.0152 0.0129 0.0303 0.0701 -0.0283 0.0324 0.0289 -0.0188 -0.0428 -0.1061 0.0286 0.0119 15. (0.00092) RY*( 2) C 1 s( 12.03%)p 6.25( 75.14%)d 1.07( 12.83%) -0.0000 0.0006 0.1132 0.3278 0.0046 0.0059 -0.0492 0.0878 -0.0703 -0.0010 0.0838 -0.0046 -0.0501 -0.0183 0.8134 -0.2511 0.0419 -0.0589 0.0128 -0.1678 -0.0916 -0.2262 -0.0324 0.1196 -0.0984 -0.1082 -0.0156 16. (0.00053) RY*( 3) C 1 s( 50.57%)p 0.75( 38.17%)d 0.22( 11.25%) -0.0000 0.0006 0.2831 0.6523 -0.0119 0.0054 0.0041 0.1855 -0.2617 0.0050 0.3408 0.1108 -0.2346 0.0117 -0.2378 0.1791 -0.0813 0.1386 -0.0960 0.1527 0.0713 0.1952 0.0849 0.0584 -0.0732 0.0377 -0.0138 17. (0.00024) RY*( 4) C 1 s( 15.62%)p 4.96( 77.55%)d 0.44( 6.83%) 0.0000 0.0057 -0.1113 0.3785 0.0235 -0.0212 -0.4514 0.1833 0.2291 -0.0133 -0.6605 0.1216 0.1486 0.0039 -0.0361 0.1026 0.0137 -0.0051 0.1094 0.0440 0.0603 0.1321 0.0280 0.0461 -0.1085 -0.1060 0.0856 18. (0.00019) RY*( 5) C 1 s( 3.45%)p 7.29( 25.12%)d20.73( 71.43%) -0.0000 -0.0026 0.1685 -0.0746 0.0225 0.0141 -0.0037 -0.1737 -0.0269 -0.0123 0.0443 -0.3148 0.1747 0.0151 0.1820 0.2339 0.0158 -0.3121 -0.0515 -0.1698 0.4567 0.5105 0.0640 0.3289 0.0064 -0.0621 0.0057 19. (0.00010) RY*( 6) C 1 s( 4.19%)p 9.56( 40.09%)d13.29( 55.72%) 0.0000 -0.0035 0.1590 -0.1267 -0.0246 -0.0178 -0.2461 -0.3703 -0.2741 -0.0065 -0.1688 0.1678 -0.2380 -0.0030 0.0053 0.0761 0.0924 0.5226 -0.1820 -0.3952 0.2268 -0.0771 -0.0756 -0.0257 0.0345 -0.1349 0.1078 20. (0.00000) RY*( 7) C 1 s( 99.82%)p 0.00( 0.10%)d 0.00( 0.08%) 21. (0.00000) RY*( 8) C 1 s( 2.47%)p24.81( 61.28%)d14.68( 36.25%) 22. (0.00000) RY*( 9) C 1 s( 1.02%)p87.97( 89.43%)d 9.39( 9.55%) 23. (0.00000) RY*(10) C 1 s( 4.11%)p11.38( 46.78%)d11.95( 49.12%) 24. (0.00000) RY*(11) C 1 s( 7.25%)p12.74( 92.33%)d 0.06( 0.42%) 25. (0.00000) RY*(12) C 1 s( 0.10%)p99.99( 98.42%)d15.36( 1.48%) 26. (0.00000) RY*(13) C 1 s( 14.79%)p 5.20( 76.92%)d 0.56( 8.29%) 27. (0.00001) RY*(14) C 1 s( 0.37%)p10.41( 3.89%)d99.99( 95.74%) 28. (0.00000) RY*(15) C 1 s( 15.28%)p 1.57( 24.03%)d 3.97( 60.68%) 29. (0.00000) RY*(16) C 1 s( 2.78%)p 1.20( 3.34%)d33.79( 93.88%) 30. (0.00000) RY*(17) C 1 s( 43.05%)p 1.24( 53.35%)d 0.08( 3.61%) 31. (0.00000) RY*(18) C 1 s( 0.47%)p 1.22( 0.58%)d99.99( 98.95%) 32. (0.00000) RY*(19) C 1 s( 0.22%)p20.76( 4.56%)d99.99( 95.22%) 33. (0.00000) RY*(20) C 1 s( 1.93%)p 1.02( 1.96%)d49.88( 96.11%) 34. (0.00000) RY*(21) C 1 s( 0.57%)p 9.57( 5.46%)d99.99( 93.97%) 35. (0.00000) RY*(22) C 1 s( 0.41%)p 8.93( 3.67%)d99.99( 95.92%) 36. (0.00269) RY*( 1) C 2 s( 4.90%)p17.49( 85.79%)d 1.90( 9.30%) -0.0000 0.0114 0.2201 0.0207 -0.0069 0.0291 0.4073 -0.0759 -0.1142 -0.0274 -0.1824 0.0223 0.0551 0.0231 -0.7850 -0.1107 -0.0758 0.0703 -0.0936 0.0324 0.0083 -0.2416 -0.0754 -0.0428 0.0239 0.0262 -0.1052 37. (0.00193) RY*( 2) C 2 s( 37.89%)p 0.86( 32.62%)d 0.78( 29.49%) -0.0000 0.0006 0.5772 0.2139 0.0042 -0.0113 -0.1619 0.0682 -0.0243 -0.0464 0.4589 0.1925 0.1567 -0.0085 -0.0698 0.0331 0.1191 -0.0667 0.0679 -0.2240 0.0426 0.1282 0.1020 -0.2683 -0.2427 0.2625 -0.0849 38. (0.00096) RY*( 3) C 2 s( 6.59%)p 9.09( 59.93%)d 5.08( 33.47%) 0.0000 -0.0012 -0.1001 0.2357 -0.0191 -0.0324 -0.4841 0.3469 0.0187 0.0234 -0.2770 -0.1100 0.1840 0.0068 -0.3331 -0.0557 0.0776 -0.3707 0.1007 -0.3017 -0.0698 0.0915 -0.0243 0.0247 0.2137 -0.1673 0.0896 39. (0.00082) RY*( 4) C 2 s( 12.35%)p 5.09( 62.81%)d 2.01( 24.84%) -0.0000 0.0077 0.2874 0.2001 -0.0278 0.0208 0.2546 -0.0899 -0.1544 -0.0151 -0.5773 -0.0228 0.2716 -0.0261 0.2704 0.1170 0.1890 0.1102 -0.0886 -0.1032 0.1699 0.3914 0.0593 0.0801 0.1146 0.0924 -0.0637 40. (0.00056) RY*( 5) C 2 s( 14.50%)p 3.31( 47.99%)d 2.59( 37.51%) -0.0000 -0.0057 0.2471 0.2897 0.0036 0.0061 -0.4341 -0.1457 0.4360 -0.0080 -0.2228 0.0623 0.1054 0.0068 0.0225 -0.0322 -0.1177 0.3571 -0.0035 0.3298 -0.0767 -0.2824 -0.0328 0.1797 -0.0391 0.0147 -0.1343 41. (0.00031) RY*( 6) C 2 s( 4.71%)p 9.08( 42.74%)d11.17( 52.55%) -0.0000 0.0086 0.1903 0.1032 0.0103 -0.0060 0.2065 0.5839 0.0200 -0.0156 -0.0244 -0.0662 0.0168 -0.0007 0.1709 0.0521 -0.0773 -0.3740 -0.0198 0.5404 0.2258 -0.1803 -0.0062 -0.0666 0.0109 -0.0277 -0.0664 42. (0.00016) RY*( 7) C 2 s( 67.38%)p 0.33( 21.91%)d 0.16( 10.71%) 0.0000 -0.0007 -0.3448 0.7443 0.0309 -0.0002 0.2922 0.1450 -0.0143 0.0225 0.2941 0.1566 0.0193 0.0049 -0.0077 0.0118 0.0198 0.2298 -0.0283 -0.0507 -0.0409 0.0486 -0.0032 0.1589 0.0617 -0.1331 -0.0091 43. (0.00006) RY*( 8) C 2 s( 6.99%)p 4.71( 32.91%)d 8.60( 60.10%) 44. (0.00000) RY*( 9) C 2 s( 10.02%)p 8.75( 87.61%)d 0.24( 2.38%) 45. (0.00000) RY*(10) C 2 s( 0.36%)p99.99( 86.58%)d36.65( 13.06%) 46. (0.00000) RY*(11) C 2 s( 0.28%)p99.99( 97.03%)d 9.44( 2.69%) 47. (0.00000) RY*(12) C 2 s( 2.37%)p36.44( 86.26%)d 4.81( 11.37%) 48. (0.00000) RY*(13) C 2 s( 99.81%)p 0.00( 0.14%)d 0.00( 0.04%) 49. (0.00000) RY*(14) C 2 s( 2.82%)p 6.30( 17.77%)d28.16( 79.41%) 50. (0.00000) RY*(15) C 2 s( 3.96%)p23.98( 95.04%)d 0.25( 0.99%) 51. (0.00000) RY*(16) C 2 s( 2.61%)p 3.47( 9.07%)d33.79( 88.31%) 52. (0.00000) RY*(17) C 2 s( 0.82%)p18.77( 15.44%)d99.99( 83.74%) 53. (0.00000) RY*(18) C 2 s( 0.63%)p 1.84( 1.16%)d99.99( 98.21%) 54. (0.00000) RY*(19) C 2 s( 6.77%)p 0.98( 6.62%)d12.79( 86.61%) 55. (0.00000) RY*(20) C 2 s( 4.85%)p 1.28( 6.20%)d18.33( 88.95%) 56. (0.00000) RY*(21) C 2 s( 6.78%)p 0.46( 3.09%)d13.29( 90.13%) 57. (0.00000) RY*(22) C 2 s( 2.23%)p 0.91( 2.04%)d42.93( 95.73%) 58. (0.00346) RY*( 1) N 3 s( 14.28%)p 5.79( 82.66%)d 0.21( 3.06%) 0.0000 0.0116 0.3664 0.0915 0.0032 0.0113 0.5388 -0.0669 -0.0272 -0.0207 0.4288 -0.1203 0.0276 -0.0339 0.5639 -0.1106 0.0126 0.0438 0.0218 -0.0174 0.0637 -0.0637 -0.0392 0.0776 0.0885 -0.0648 -0.0149 59. (0.00105) RY*( 2) N 3 s( 0.27%)p99.99( 86.67%)d48.90( 13.07%) 0.0000 -0.0036 0.0502 0.0120 -0.0006 0.0182 0.5021 -0.0499 0.0057 0.0158 0.2137 -0.1963 0.0515 0.0160 -0.7068 0.1431 -0.0663 0.0212 0.0869 0.0202 -0.1695 0.1537 0.1287 0.1879 0.1210 -0.0572 -0.0122 60. (0.00037) RY*( 3) N 3 s( 64.97%)p 0.28( 18.18%)d 0.26( 16.85%) 0.0000 0.0011 0.6433 -0.4856 -0.0041 0.0132 -0.0823 0.0318 -0.2504 -0.0116 -0.1819 0.0818 0.2454 0.0087 -0.1031 -0.0089 -0.0134 0.0934 0.0476 -0.1870 -0.0259 0.0961 0.0347 -0.2860 0.1586 0.0661 0.0113 61. (0.00012) RY*( 4) N 3 s( 12.43%)p 2.11( 26.19%)d 4.94( 61.39%) 0.0000 -0.0234 0.2021 0.2879 0.0016 0.0434 0.1962 0.1214 0.0373 -0.0048 -0.3956 0.1643 -0.1009 0.0328 -0.0888 -0.0117 -0.0507 -0.2487 -0.0668 -0.5007 0.1217 -0.3298 0.0832 0.1274 -0.0989 -0.3655 0.0821 62. (0.00011) RY*( 5) N 3 s( 1.02%)p48.19( 49.22%)d48.72( 49.76%) -0.0000 0.0146 0.0899 0.0432 0.0078 -0.0205 0.0400 -0.4859 -0.0972 -0.0024 -0.2251 0.2934 0.1872 0.0009 0.0829 0.2428 0.0837 0.3630 -0.0677 0.0159 -0.0057 0.0823 0.0648 0.4994 -0.2810 0.1335 -0.0614 63. (0.00010) RY*( 6) N 3 s( 0.16%)p99.99( 48.35%)d99.99( 51.49%) -0.0000 -0.0198 0.0124 0.0311 0.0092 -0.0232 -0.4326 -0.0080 -0.0049 0.0240 0.4450 -0.2795 0.0430 -0.0054 -0.0972 0.0647 -0.0595 0.4197 0.0172 -0.4574 0.1064 -0.2847 0.1048 0.1319 -0.0073 -0.0909 0.0121 64. (0.00004) RY*( 7) N 3 s( 10.04%)p 3.38( 33.91%)d 5.58( 56.05%) 65. (0.00000) RY*( 8) N 3 s( 0.09%)p99.99( 97.22%)d30.72( 2.69%) 66. (0.00000) RY*( 9) N 3 s( 15.68%)p 5.14( 80.63%)d 0.24( 3.69%) 67. (0.00000) RY*(10) N 3 s( 58.91%)p 0.23( 13.80%)d 0.46( 27.29%) 68. (0.00000) RY*(11) N 3 s( 0.02%)p99.99( 98.87%)d64.38( 1.12%) 69. (0.00000) RY*(12) N 3 s( 0.33%)p99.99( 93.88%)d17.33( 5.79%) 70. (0.00000) RY*(13) N 3 s( 4.03%)p 5.85( 23.61%)d17.94( 72.36%) 71. (0.00000) RY*(14) N 3 s( 0.05%)p33.77( 1.55%)d99.99( 98.40%) 72. (0.00000) RY*(15) N 3 s( 5.74%)p16.16( 92.70%)d 0.27( 1.56%) 73. (0.00000) RY*(16) N 3 s( 0.98%)p 2.91( 2.86%)d97.91( 96.16%) 74. (0.00000) RY*(17) N 3 s( 8.03%)p 2.20( 17.68%)d 9.26( 74.29%) 75. (0.00000) RY*(18) N 3 s( 0.38%)p 6.29( 2.36%)d99.99( 97.26%) 76. (0.00000) RY*(19) N 3 s( 99.94%)p 0.00( 0.03%)d 0.00( 0.03%) 77. (0.00000) RY*(20) N 3 s( 0.80%)p 6.95( 5.55%)d99.99( 93.66%) 78. (0.00001) RY*(21) N 3 s( 1.97%)p12.46( 24.54%)d37.32( 73.49%) 79. (0.00000) RY*(22) N 3 s( 0.06%)p 5.51( 0.33%)d99.99( 99.61%) 80. (0.00058) RY*( 1) H 4 s( 83.16%)p 0.20( 16.84%) 0.0062 0.9106 -0.0479 0.3736 -0.1197 0.1204 81. (0.00048) RY*( 2) H 4 s( 15.43%)p 5.48( 84.57%) 0.0037 0.0250 0.3920 -0.1566 0.3749 0.8250 82. (0.00021) RY*( 3) H 4 s( 51.38%)p 0.95( 48.62%) 0.0004 0.2151 0.6837 -0.1278 0.4161 -0.5448 83. (0.00008) RY*( 4) H 4 s( 41.97%)p 1.38( 58.03%) 84. (0.00001) RY*( 5) H 4 s( 8.09%)p11.35( 91.91%) 85. (0.00110) RY*( 1) H 5 s( 94.03%)p 0.06( 5.97%) 0.0058 0.9696 -0.0113 0.1908 -0.1441 0.0506 86. (0.00052) RY*( 2) H 5 s( 23.40%)p 3.27( 76.60%) 0.0056 0.0380 0.4822 0.0433 0.5217 0.7013 87. (0.00019) RY*( 3) H 5 s( 42.82%)p 1.34( 57.18%) -0.0004 0.0977 0.6470 -0.6612 -0.3272 -0.1659 88. (0.00011) RY*( 4) H 5 s( 31.39%)p 2.19( 68.61%) 0.0037 -0.1907 0.5268 0.7134 -0.4110 -0.0903 89. (0.00002) RY*( 5) H 5 s( 8.40%)p10.91( 91.60%) 90. (0.00148) RY*( 1) H 6 s( 98.43%)p 0.02( 1.57%) 0.0041 0.9921 -0.0046 0.0746 0.1004 0.0041 91. (0.00017) RY*( 2) H 6 s( 45.67%)p 1.19( 54.33%) -0.0023 0.0883 0.6700 -0.4792 -0.4733 -0.2994 92. (0.00008) RY*( 3) H 6 s( 12.92%)p 6.74( 87.08%) 93. (0.00006) RY*( 4) H 6 s( 31.19%)p 2.21( 68.81%) 94. (0.00002) RY*( 5) H 6 s( 11.82%)p 7.46( 88.18%) 95. (0.00220) RY*( 1) H 7 s( 98.81%)p 0.01( 1.19%) 0.0067 0.9940 -0.0019 -0.0365 0.1019 -0.0143 96. (0.00016) RY*( 2) H 7 s( 43.87%)p 1.28( 56.13%) -0.0033 0.0396 0.6611 -0.5017 -0.5294 0.1712 97. (0.00013) RY*( 3) H 7 s( 12.69%)p 6.88( 87.31%) 0.0015 0.0655 0.3502 0.8560 -0.2938 0.2324 98. (0.00007) RY*( 4) H 7 s( 27.48%)p 2.64( 72.52%) 99. (0.00003) RY*( 5) H 7 s( 17.19%)p 4.82( 82.81%) 100. (0.00061) RY*( 1) H 8 s( 95.11%)p 0.05( 4.89%) -0.0032 0.9752 0.0037 0.2140 -0.0342 0.0438 101. (0.00014) RY*( 2) H 8 s( 40.92%)p 1.44( 59.08%) 0.0010 -0.0500 0.6378 0.3369 0.6891 -0.0484 102. (0.00011) RY*( 3) H 8 s( 1.58%)p62.14( 98.42%) 0.0015 -0.0441 0.1179 -0.0100 -0.0377 0.9913 103. (0.00007) RY*( 4) H 8 s( 57.95%)p 0.73( 42.05%) 104. (0.00002) RY*( 5) H 8 s( 4.46%)p21.42( 95.54%) 105. (0.00145) RY*( 1) H 9 s( 99.37%)p 0.01( 0.63%) -0.0030 0.9968 0.0011 0.0595 0.0487 0.0205 106. (0.00014) RY*( 2) H 9 s( 54.10%)p 0.85( 45.90%) 0.0015 -0.0364 0.7346 0.4217 0.3739 -0.3761 107. (0.00011) RY*( 3) H 9 s( 1.56%)p62.92( 98.44%) 0.0018 0.0364 0.1196 -0.8471 0.4162 -0.3058 108. (0.00007) RY*( 4) H 9 s( 36.86%)p 1.71( 63.14%) 109. (0.00005) RY*( 5) H 9 s( 8.14%)p11.28( 91.86%) 110. (0.00103) RY*( 1) H 10 s( 97.92%)p 0.02( 2.08%) -0.0033 0.9895 0.0042 0.0962 0.1035 -0.0284 111. (0.00015) RY*( 2) H 10 s( 44.43%)p 1.25( 55.57%) 0.0000 -0.0728 0.6626 0.5185 0.3076 0.4385 112. (0.00011) RY*( 3) H 10 s( 0.11%)p99.99( 99.89%) 0.0013 0.0285 0.0164 -0.7170 0.5200 0.4631 113. (0.00006) RY*( 4) H 10 s( 54.95%)p 0.82( 45.05%) 114. (0.00004) RY*( 5) H 10 s( 2.61%)p37.29( 97.39%) 115. (0.01009) BD*( 1) C 1 - C 2 ( 50.43%) 0.7101* C 1 s( 29.37%)p 2.40( 70.53%)d 0.00( 0.09%) 0.0002 0.5413 -0.0264 0.0037 0.0002 0.7106 -0.0143 -0.0126 -0.0039 0.4442 -0.0127 -0.0065 -0.0001 0.0487 -0.0020 -0.0014 -0.0002 0.0223 -0.0016 0.0039 -0.0013 0.0014 0.0000 0.0124 -0.0011 -0.0162 0.0025 ( 49.57%) -0.7041* C 2 s( 29.47%)p 2.39( 70.45%)d 0.00( 0.08%) 0.0001 0.5424 -0.0218 -0.0053 -0.0003 -0.7110 0.0111 -0.0101 0.0063 -0.4435 -0.0087 -0.0049 0.0005 -0.0440 -0.0013 -0.0002 -0.0009 0.0244 -0.0032 0.0024 0.0003 0.0012 -0.0009 0.0070 0.0011 -0.0131 0.0019 116. (0.00471) BD*( 1) C 1 - H 8 ( 40.12%) 0.6334* C 1 s( 23.44%)p 3.26( 76.47%)d 0.00( 0.09%) -0.0001 0.4841 0.0056 -0.0017 -0.0000 -0.6985 0.0031 -0.0067 -0.0004 0.5203 0.0138 0.0006 0.0005 0.0760 0.0023 0.0001 -0.0002 -0.0239 -0.0027 -0.0050 0.0008 0.0038 -0.0007 0.0042 0.0012 -0.0166 0.0017 ( 59.88%) -0.7738* H 8 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0001 0.0000 0.0137 -0.0082 -0.0016 117. (0.00925) BD*( 1) C 1 - H 9 ( 39.70%) 0.6301* C 1 s( 23.90%)p 3.18( 76.00%)d 0.00( 0.09%) 0.0000 0.4888 0.0094 0.0001 0.0000 -0.0569 0.0101 -0.0011 -0.0009 -0.4196 0.0021 -0.0014 -0.0001 -0.7620 -0.0094 -0.0021 -0.0015 0.0022 -0.0017 0.0011 0.0009 0.0222 0.0006 -0.0042 -0.0018 0.0196 0.0009 ( 60.30%) -0.7765* H 9 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0022 -0.0000 0.0014 0.0085 0.0138 118. (0.00941) BD*( 1) C 1 - H 10 ( 40.45%) 0.6360* C 1 s( 23.35%)p 3.28( 76.55%)d 0.00( 0.10%) 0.0000 0.4831 0.0097 -0.0007 -0.0001 -0.0390 0.0152 -0.0005 -0.0001 -0.5949 0.0005 -0.0015 -0.0004 0.6401 0.0083 0.0014 0.0012 0.0012 -0.0007 0.0007 -0.0022 -0.0279 0.0005 -0.0088 -0.0032 0.0098 0.0004 ( 59.55%) -0.7717* H 10 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0016 0.0001 0.0028 0.0114 -0.0113 119. (0.01140) BD*( 1) C 2 - N 3 ( 59.52%) 0.7715* C 2 s( 24.94%)p 3.01( 74.95%)d 0.00( 0.10%) -0.0001 -0.4973 0.0450 -0.0089 -0.0001 -0.6986 0.0406 -0.0020 0.0001 0.5049 -0.0121 0.0020 -0.0005 0.0690 -0.0082 -0.0005 -0.0021 0.0243 0.0054 0.0055 0.0006 -0.0021 -0.0020 -0.0050 -0.0021 0.0186 -0.0025 ( 40.48%) -0.6362* N 3 s( 32.13%)p 2.10( 67.64%)d 0.01( 0.23%) -0.0001 -0.5666 -0.0171 0.0008 0.0001 0.6486 -0.0191 -0.0146 0.0016 -0.4957 0.0163 0.0104 -0.0002 -0.0945 -0.0058 0.0083 0.0027 0.0323 0.0021 0.0243 -0.0014 -0.0068 -0.0020 -0.0004 -0.0008 0.0248 -0.0010 120. (0.01907) BD*( 1) C 2 - H 6 ( 40.87%) 0.6393* C 2 s( 22.59%)p 3.42( 77.31%)d 0.00( 0.11%) 0.0001 -0.4746 -0.0246 -0.0001 -0.0001 -0.0302 -0.0012 0.0026 -0.0012 -0.5945 -0.0099 0.0027 -0.0014 0.6467 0.0164 -0.0030 0.0036 -0.0038 0.0017 -0.0001 0.0006 0.0268 -0.0004 0.0117 0.0003 -0.0140 0.0022 ( 59.13%) -0.7690* H 6 s( 99.97%)p 0.00( 0.03%) -0.9998 0.0028 0.0002 0.0000 0.0136 -0.0127 121. (0.03231) BD*( 1) C 2 - H 7 ( 41.57%) 0.6447* C 2 s( 23.36%)p 3.28( 76.54%)d 0.00( 0.10%) 0.0000 -0.4825 -0.0284 0.0015 -0.0001 -0.0483 0.0000 0.0001 -0.0008 -0.4355 -0.0030 0.0026 -0.0002 -0.7570 -0.0183 0.0032 -0.0031 -0.0028 0.0011 -0.0004 -0.0003 -0.0212 -0.0011 0.0073 0.0011 -0.0228 0.0025 ( 58.43%) -0.7644* H 7 s( 99.97%)p 0.00( 0.03%) -0.9998 0.0059 0.0002 0.0009 0.0108 0.0149 122. (0.00563) BD*( 1) N 3 - H 4 ( 32.30%) 0.5683* N 3 s( 23.74%)p 3.20( 76.01%)d 0.01( 0.25%) 0.0002 -0.4872 0.0033 -0.0049 0.0000 -0.7541 0.0284 -0.0041 0.0009 -0.4360 0.0009 0.0003 0.0005 0.0173 -0.0137 0.0013 0.0021 -0.0361 -0.0044 -0.0215 0.0018 -0.0080 -0.0003 -0.0048 -0.0035 0.0250 0.0013 ( 67.70%) -0.8228* H 4 s( 99.97%)p 0.00( 0.03%) -0.9998 0.0013 -0.0003 0.0154 0.0096 0.0032 123. (0.00882) BD*( 1) N 3 - H 5 ( 32.49%) 0.5700* N 3 s( 23.72%)p 3.20( 76.02%)d 0.01( 0.25%) 0.0001 -0.4870 0.0059 -0.0041 0.0001 -0.0509 0.0105 -0.0004 0.0006 0.6051 -0.0347 0.0028 0.0013 -0.6245 0.0095 -0.0007 0.0015 0.0012 0.0005 -0.0009 -0.0014 0.0378 0.0038 -0.0012 0.0046 -0.0325 -0.0010 ( 67.51%) -0.8217* H 5 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0032 -0.0003 0.0021 -0.0106 0.0158 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 86.9 31.7 -- -- -- 93.2 213.0 1.3 4. BD ( 1) C 1 - H 10 43.0 265.9 42.5 267.7 1.3 -- -- -- 5. BD ( 1) C 2 - N 3 96.7 322.9 94.0 323.2 2.7 -- -- -- 7. BD ( 1) C 2 - H 7 30.9 88.1 29.5 83.6 2.7 -- -- -- 8. BD ( 1) N 3 - H 4 88.9 31.7 90.5 30.8 1.8 -- -- -- 9. BD ( 1) N 3 - H 5 41.6 274.5 43.2 274.0 1.6 -- -- -- 13. LP ( 1) N 3 -- -- 150.5 262.8 -- -- -- -- 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 0.90 1.31 0.031 1. BD ( 1) C 1 - C 2 /122. BD*( 1) N 3 - H 4 1.95 1.05 0.040 2. BD ( 1) C 1 - H 8 /119. BD*( 1) C 2 - N 3 3.55 0.84 0.049 3. BD ( 1) C 1 - H 9 / 36. RY*( 1) C 2 0.51 1.33 0.023 3. BD ( 1) C 1 - H 9 /121. BD*( 1) C 2 - H 7 2.42 0.87 0.041 4. BD ( 1) C 1 - H 10 /120. BD*( 1) C 2 - H 6 2.44 0.89 0.042 5. BD ( 1) C 2 - N 3 / 14. RY*( 1) C 1 0.61 1.43 0.026 5. BD ( 1) C 2 - N 3 /116. BD*( 1) C 1 - H 8 1.31 1.12 0.034 6. BD ( 1) C 2 - H 6 / 59. RY*( 2) N 3 0.54 1.57 0.026 6. BD ( 1) C 2 - H 6 /118. BD*( 1) C 1 - H 10 2.89 0.89 0.045 6. BD ( 1) C 2 - H 6 /123. BD*( 1) N 3 - H 5 3.19 0.92 0.049 7. BD ( 1) C 2 - H 7 / 58. RY*( 1) N 3 0.82 1.19 0.028 7. BD ( 1) C 2 - H 7 /117. BD*( 1) C 1 - H 9 2.76 0.90 0.045 8. BD ( 1) N 3 - H 4 / 39. RY*( 4) C 2 0.57 2.08 0.031 8. BD ( 1) N 3 - H 4 /115. BD*( 1) C 1 - C 2 2.57 1.00 0.045 8. BD ( 1) N 3 - H 4 /120. BD*( 1) C 2 - H 6 0.54 1.00 0.021 9. BD ( 1) N 3 - H 5 / 36. RY*( 1) C 2 1.83 1.45 0.046 9. BD ( 1) N 3 - H 5 /120. BD*( 1) C 2 - H 6 2.06 1.00 0.041 10. CR ( 1) C 1 / 42. RY*( 7) C 2 0.84 10.97 0.086 11. CR ( 1) C 2 / 17. RY*( 4) C 1 0.99 11.08 0.093 12. CR ( 1) N 3 / 36. RY*( 1) C 2 0.72 14.96 0.092 12. CR ( 1) N 3 / 39. RY*( 4) C 2 0.67 15.59 0.091 13. LP ( 1) N 3 / 37. RY*( 2) C 2 0.53 1.58 0.026 13. LP ( 1) N 3 / 81. RY*( 2) H 4 0.68 2.31 0.036 13. LP ( 1) N 3 / 86. RY*( 2) H 5 0.75 2.34 0.038 13. LP ( 1) N 3 /115. BD*( 1) C 1 - C 2 0.92 0.70 0.023 13. LP ( 1) N 3 /120. BD*( 1) C 2 - H 6 1.38 0.70 0.028 13. LP ( 1) N 3 /121. BD*( 1) C 2 - H 7 7.18 0.70 0.063 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C2H7N) 1. BD ( 1) C 1 - C 2 1.99099 -0.60868 122(v),58(v) 2. BD ( 1) C 1 - H 8 1.98673 -0.49455 119(v) 3. BD ( 1) C 1 - H 9 1.98949 -0.49127 121(v),36(v) 4. BD ( 1) C 1 - H 10 1.98913 -0.49463 120(v) 5. BD ( 1) C 2 - N 3 1.99456 -0.71142 116(v),14(v) 6. BD ( 1) C 2 - H 6 1.97948 -0.48993 123(v),118(v),59(v) 7. BD ( 1) C 2 - H 7 1.98710 -0.49192 117(v),58(v) 8. BD ( 1) N 3 - H 4 1.99009 -0.60922 115(v),39(v),120(v) 9. BD ( 1) N 3 - H 5 1.99059 -0.60918 120(v),36(v) 10. CR ( 1) C 1 1.99937 -10.01599 42(v) 11. CR ( 1) C 2 1.99938 -10.06062 17(v) 12. CR ( 1) N 3 1.99953 -14.12337 36(v),39(v) 13. LP ( 1) N 3 1.96274 -0.31297 121(v),120(v),115(v),86(v) 81(v),37(v) 14. RY*( 1) C 1 0.00347 0.71858 15. RY*( 2) C 1 0.00092 0.75845 16. RY*( 3) C 1 0.00053 1.26389 17. RY*( 4) C 1 0.00024 1.01903 18. RY*( 5) C 1 0.00019 1.66079 19. RY*( 6) C 1 0.00010 1.27292 20. RY*( 7) C 1 0.00000 23.29561 21. RY*( 8) C 1 0.00000 0.99363 22. RY*( 9) C 1 0.00000 2.39989 23. RY*( 10) C 1 0.00000 1.37941 24. RY*( 11) C 1 0.00000 0.51930 25. RY*( 12) C 1 0.00000 3.12051 26. RY*( 13) C 1 0.00000 0.84923 27. RY*( 14) C 1 0.00001 3.06685 28. RY*( 15) C 1 0.00000 1.46106 29. RY*( 16) C 1 0.00000 2.56284 30. RY*( 17) C 1 0.00000 1.72245 31. RY*( 18) C 1 0.00000 2.68078 32. RY*( 19) C 1 0.00000 1.78997 33. RY*( 20) C 1 0.00000 2.66433 34. RY*( 21) C 1 0.00000 1.83689 35. RY*( 22) C 1 0.00000 2.88667 36. RY*( 1) C 2 0.00269 0.83595 37. RY*( 2) C 2 0.00193 1.26248 38. RY*( 3) C 2 0.00096 1.21084 39. RY*( 4) C 2 0.00082 1.47090 40. RY*( 5) C 2 0.00056 1.73167 41. RY*( 6) C 2 0.00031 1.69045 42. RY*( 7) C 2 0.00016 0.95342 43. RY*( 8) C 2 0.00006 2.38177 44. RY*( 9) C 2 0.00000 1.76384 45. RY*( 10) C 2 0.00000 1.59558 46. RY*( 11) C 2 0.00000 0.88811 47. RY*( 12) C 2 0.00000 2.45294 48. RY*( 13) C 2 0.00000 23.05109 49. RY*( 14) C 2 0.00000 2.25978 50. RY*( 15) C 2 0.00000 0.90419 51. RY*( 16) C 2 0.00000 2.35601 52. RY*( 17) C 2 0.00000 1.94509 53. RY*( 18) C 2 0.00000 2.61691 54. RY*( 19) C 2 0.00000 1.97324 55. RY*( 20) C 2 0.00000 2.16094 56. RY*( 21) C 2 0.00000 2.10289 57. RY*( 22) C 2 0.00000 2.80726 58. RY*( 1) N 3 0.00346 0.69709 59. RY*( 2) N 3 0.00105 1.08464 60. RY*( 3) N 3 0.00037 1.32447 61. RY*( 4) N 3 0.00012 1.13494 62. RY*( 5) N 3 0.00011 1.44376 63. RY*( 6) N 3 0.00010 0.95799 64. RY*( 7) N 3 0.00004 1.25380 65. RY*( 8) N 3 0.00000 0.39503 66. RY*( 9) N 3 0.00000 3.62412 67. RY*( 10) N 3 0.00000 2.02021 68. RY*( 11) N 3 0.00000 0.48942 69. RY*( 12) N 3 0.00000 3.82387 70. RY*( 13) N 3 0.00000 1.27193 71. RY*( 14) N 3 0.00000 4.98963 72. RY*( 15) N 3 0.00000 3.99197 73. RY*( 16) N 3 0.00000 4.69726 74. RY*( 17) N 3 0.00000 1.39727 75. RY*( 18) N 3 0.00000 4.85553 76. RY*( 19) N 3 0.00000 34.87710 77. RY*( 20) N 3 0.00000 4.52953 78. RY*( 21) N 3 0.00001 1.40361 79. RY*( 22) N 3 0.00000 4.94620 80. RY*( 1) H 4 0.00058 0.95674 81. RY*( 2) H 4 0.00048 1.99894 82. RY*( 3) H 4 0.00021 2.06923 83. RY*( 4) H 4 0.00008 2.19159 84. RY*( 5) H 4 0.00001 2.49046 85. RY*( 1) H 5 0.00110 0.81193 86. RY*( 2) H 5 0.00052 2.02526 87. RY*( 3) H 5 0.00019 2.04262 88. RY*( 4) H 5 0.00011 2.26633 89. RY*( 5) H 5 0.00002 2.58497 90. RY*( 1) H 6 0.00148 0.62302 91. RY*( 2) H 6 0.00017 2.04726 92. RY*( 3) H 6 0.00008 2.18867 93. RY*( 4) H 6 0.00006 2.21601 94. RY*( 5) H 6 0.00002 2.82320 95. RY*( 1) H 7 0.00220 0.58350 96. RY*( 2) H 7 0.00016 2.11100 97. RY*( 3) H 7 0.00013 2.14843 98. RY*( 4) H 7 0.00007 2.26929 99. RY*( 5) H 7 0.00003 2.79067 100. RY*( 1) H 8 0.00061 0.80386 101. RY*( 2) H 8 0.00014 2.05669 102. RY*( 3) H 8 0.00011 1.94431 103. RY*( 4) H 8 0.00007 2.14054 104. RY*( 5) H 8 0.00002 2.64038 105. RY*( 1) H 9 0.00145 0.78577 106. RY*( 2) H 9 0.00014 2.00018 107. RY*( 3) H 9 0.00011 2.03038 108. RY*( 4) H 9 0.00007 2.20980 109. RY*( 5) H 9 0.00005 2.59330 110. RY*( 1) H 10 0.00103 0.72876 111. RY*( 2) H 10 0.00015 1.99404 112. RY*( 3) H 10 0.00011 1.96579 113. RY*( 4) H 10 0.00006 2.20171 114. RY*( 5) H 10 0.00004 2.68586 115. BD*( 1) C 1 - C 2 0.01009 0.39009 116. BD*( 1) C 1 - H 8 0.00471 0.40479 117. BD*( 1) C 1 - H 9 0.00925 0.40938 118. BD*( 1) C 1 - H 10 0.00941 0.39732 119. BD*( 1) C 2 - N 3 0.01140 0.34882 120. BD*( 1) C 2 - H 6 0.01907 0.39166 121. BD*( 1) C 2 - H 7 0.03231 0.38262 122. BD*( 1) N 3 - H 4 0.00563 0.43727 123. BD*( 1) N 3 - H 5 0.00882 0.43154 ------------------------------- Total Lewis 25.85920 ( 99.4584%) Valence non-Lewis 0.11068 ( 0.4257%) Rydberg non-Lewis 0.03012 ( 0.1159%) ------------------------------- 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\BESSELMAN\03-Jan-2 025\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Conne ctivity\\C2H7N ethyl amine\\0,1\C\C,1,1.523138249\N,2,1.468820529,1,11 0.624436\H,3,1.014838168,2,110.9068277,1,177.8626824,0\H,3,1.015862549 ,2,110.4918469,1,-63.92950762,0\H,2,1.093640194,1,109.459496,3,118.157 1741,0\H,2,1.100529103,1,109.3107501,3,-125.3281998,0\H,1,1.092658249, 2,110.943912,3,-178.3618361,0\H,1,1.091729232,2,110.6068363,3,-57.6468 1119,0\H,1,1.094339609,2,111.0030741,3,62.07127932,0\\Version=ES64L-G1 6RevC.01\State=1-A\HF=-135.2242574\RMSD=4.712e-09\Dipole=-0.2535609,-0 .4046878,0.2065138\Quadrupole=-0.9509945,-0.1837209,1.1347155,-1.75684 19,0.2537322,-0.2366862\PG=C01 [X(C2H7N1)]\\@ The archive entry for this job was punched. EVERY WORD THAT YOU WRITE IS A BLOW THAT SMITES THE DEVIL. -- ST. BERNARD OF CLAIRVAUX Job cpu time: 0 days 0 hours 0 minutes 24.1 seconds. Elapsed time: 0 days 0 hours 0 minutes 24.1 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Fri Jan 3 17:03:11 2025.