Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385716/Gau-222702.inp" -scrdir="/scratch/webmo-1704971/385716/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 222703. 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 10-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; --------------------- C2H3N acetoisonitrile --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0. N 0. 0. 1.42232 C 0. 0. 2.58759 H 0. 1.02612 -0.36783 H 0.88865 -0.51306 -0.36783 H -0.88865 -0.51306 -0.36783 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 7 0 0.000000 0.000000 1.422324 3 6 0 0.000000 0.000000 2.587588 4 1 0 0.000000 1.026121 -0.367828 5 1 0 0.888646 -0.513060 -0.367828 6 1 0 -0.888646 -0.513060 -0.367828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.422324 0.000000 3 C 2.587588 1.165264 0.000000 4 H 1.090056 2.063388 3.128483 0.000000 5 H 1.090055 2.063387 3.128483 1.777293 0.000000 6 H 1.090055 2.063387 3.128483 1.777293 1.777292 6 6 H 0.000000 Stoichiometry C2H3N Framework group C3[C3(CNC),X(H3)] Deg. of freedom 4 Full point group C3 NOp 3 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 -0.000000 0.000000 -1.108105 2 7 0 -0.000000 0.000000 0.314219 3 6 0 -0.000000 0.000000 1.479483 4 1 0 -1.026121 0.000000 -1.475933 5 1 0 0.513060 0.888647 -1.475933 6 1 0 0.513060 -0.888647 -1.475933 --------------------------------------------------------------------- Rotational constants (GHZ): 158.7499835 10.0891853 10.0891853 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 0.6293480000D+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 **** 3 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 4 0 S 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 **** There are 105 symmetry adapted cartesian basis functions of A symmetry. There are 99 symmetry adapted basis functions of A symmetry. 99 basis functions, 150 primitive gaussians, 105 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 60.1234966313 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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= 99 RedAO= T EigKep= 5.44D-04 NBF= 99 NBsUse= 99 1.00D-06 EigRej= -1.00D+00 NBFU= 99 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) (E) (E) (E) (E) (A) Virtual (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (A) (A) (E) (E) (A) (E) (E) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in canonical form, NReq=27145175. 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) = -132.760931512 A.U. after 9 cycles NFock= 9 Conv=0.96D-08 -V/T= 2.0041 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (E) (E) (E) (E) (A) Virtual (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (A) (A) (E) (E) (A) (E) (E) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.35360 -10.24937 -10.20616 -0.96506 -0.78345 Alpha occ. eigenvalues -- -0.56579 -0.48631 -0.48631 -0.34939 -0.34939 Alpha occ. eigenvalues -- -0.31185 Alpha virt. eigenvalues -- -0.00826 0.00697 0.00697 0.03533 0.04803 Alpha virt. eigenvalues -- 0.04803 0.07037 0.09753 0.09753 0.11676 Alpha virt. eigenvalues -- 0.14564 0.14564 0.17365 0.19651 0.20125 Alpha virt. eigenvalues -- 0.20125 0.24330 0.31376 0.39185 0.39702 Alpha virt. eigenvalues -- 0.39702 0.46426 0.51672 0.51672 0.58849 Alpha virt. eigenvalues -- 0.58849 0.64792 0.64792 0.64817 0.68078 Alpha virt. eigenvalues -- 0.68078 0.78050 0.83252 0.86586 0.86586 Alpha virt. eigenvalues -- 0.93497 0.93497 0.96819 1.09959 1.12763 Alpha virt. eigenvalues -- 1.12763 1.22067 1.26109 1.27309 1.27309 Alpha virt. eigenvalues -- 1.40633 1.44655 1.53740 1.53740 1.77989 Alpha virt. eigenvalues -- 1.77989 1.85139 2.13239 2.13239 2.24259 Alpha virt. eigenvalues -- 2.33534 2.33534 2.44065 2.59288 2.59288 Alpha virt. eigenvalues -- 2.79647 2.79647 2.83407 3.08465 3.08465 Alpha virt. eigenvalues -- 3.26203 3.26203 3.30954 3.35061 3.35061 Alpha virt. eigenvalues -- 3.48634 3.55099 3.55099 3.78482 3.99206 Alpha virt. eigenvalues -- 3.99206 4.11661 4.19671 4.19671 4.81985 Alpha virt. eigenvalues -- 4.81985 5.00728 5.20392 5.20392 5.69860 Alpha virt. eigenvalues -- 23.90348 24.29237 35.56287 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.35360 -10.24937 -10.20616 -0.96506 -0.78345 1 1 C 1S -0.00000 0.56305 -0.00013 -0.04183 -0.09308 2 2S 0.00008 0.46290 -0.00042 -0.06443 -0.14399 3 2PX 0.00000 0.00000 0.00000 -0.00000 -0.00000 4 2PY -0.00000 -0.00000 -0.00000 -0.00000 0.00000 5 2PZ 0.00046 0.00083 -0.00011 0.03884 0.01922 6 3S -0.00038 0.02122 0.00229 0.16611 0.38383 7 3PX -0.00000 -0.00000 -0.00000 0.00000 -0.00000 8 3PY 0.00000 -0.00000 0.00000 0.00000 -0.00000 9 3PZ -0.00219 0.00184 0.00368 0.05588 0.03342 10 4S -0.00009 -0.00571 0.00141 0.03545 0.21945 11 4PX -0.00000 0.00000 0.00000 0.00000 -0.00000 12 4PY 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 13 4PZ -0.00102 -0.00026 0.00049 0.00219 0.00640 14 5S 0.00001 -0.01256 0.00834 0.01886 0.04335 15 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 5PY -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 17 5PZ -0.00023 -0.00354 0.00238 0.00840 0.00993 18 6D 0 -0.00029 0.00036 0.00065 0.00815 0.00308 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 -0.00000 0.00000 0.00000 0.00000 0.00000 22 6D-2 0.00000 -0.00000 0.00000 0.00000 0.00000 23 7D 0 -0.00140 -0.00002 0.00108 0.00898 0.00502 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 -0.00000 0.00000 0.00000 0.00000 0.00000 26 7D+2 0.00000 0.00000 0.00000 -0.00000 0.00000 27 7D-2 0.00000 0.00000 -0.00000 -0.00000 -0.00000 28 2 N 1S 0.55721 -0.00002 -0.00028 -0.10884 0.01148 29 2S 0.46577 -0.00005 0.00003 -0.17136 0.01804 30 2PX 0.00000 -0.00000 0.00000 0.00000 0.00000 31 2PY -0.00000 0.00000 0.00000 0.00000 0.00000 32 2PZ -0.00089 -0.00010 0.00103 0.03782 -0.15260 33 3S 0.01563 0.00257 0.00151 0.46713 -0.05332 34 3PX -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 35 3PY 0.00000 -0.00000 -0.00000 0.00000 -0.00000 36 3PZ 0.00311 -0.00105 -0.00533 0.03467 -0.20893 37 4S 0.00154 -0.01725 -0.03262 0.28304 0.04941 38 4PX 0.00000 -0.00000 0.00000 0.00000 0.00000 39 4PY -0.00000 0.00000 0.00000 0.00000 0.00000 40 4PZ 0.00099 -0.00201 -0.01170 -0.02282 -0.05227 41 5S 0.00888 0.00666 0.01191 -0.05324 -0.01794 42 5PX -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 43 5PY 0.00000 -0.00000 -0.00000 -0.00000 0.00000 44 5PZ 0.00150 -0.00829 0.00801 0.00006 0.03149 45 6D 0 0.00063 0.00063 0.00017 0.01391 -0.00273 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 0.00000 0.00000 0.00000 0.00000 0.00000 49 6D-2 -0.00000 0.00000 -0.00000 0.00000 -0.00000 50 7D 0 0.00280 -0.00654 -0.00902 0.01309 0.01853 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 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 54 7D-2 0.00000 -0.00000 0.00000 -0.00000 0.00000 55 3 C 1S -0.00006 0.00022 0.56286 -0.05982 0.05481 56 2S 0.00057 -0.00014 0.46326 -0.09080 0.08475 57 2PX 0.00000 -0.00000 0.00000 0.00000 -0.00000 58 2PY -0.00000 0.00000 0.00000 0.00000 -0.00000 59 2PZ -0.00035 -0.00009 -0.00165 -0.09162 0.07747 60 3S -0.00318 0.00541 0.02607 0.23161 -0.23876 61 3PX -0.00000 0.00000 -0.00000 -0.00000 0.00000 62 3PY 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 63 3PZ 0.00498 -0.00436 -0.01086 -0.10769 0.10136 64 4S -0.00589 0.00874 0.00844 0.08775 -0.13173 65 4PX 0.00000 0.00000 0.00000 0.00000 -0.00000 66 4PY -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 67 4PZ 0.00145 -0.00255 -0.00784 -0.02112 0.03582 68 5S -0.00474 0.00706 -0.01485 0.01333 -0.02395 69 5PX 0.00000 0.00000 0.00000 -0.00000 0.00000 70 5PY -0.00000 0.00000 0.00000 0.00000 0.00000 71 5PZ 0.00177 -0.00143 0.00556 -0.00476 0.00182 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4PY 0.00497 87 4PZ 0.00406 88 5 H 1S 0.27832 89 2S 0.48542 90 3S 0.06451 91 4PX 0.00740 92 4PY 0.01226 93 4PZ 0.00406 94 6 H 1S 0.27832 95 2S 0.48542 96 3S 0.06451 97 4PX 0.00740 98 4PY 0.01226 99 4PZ 0.00406 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.760569 0.322930 -0.089828 0.409781 0.409781 0.409781 2 N 0.322930 6.255415 0.397050 -0.033290 -0.033291 -0.033291 3 C -0.089828 0.397050 6.054628 -0.005432 -0.005432 -0.005432 4 H 0.409781 -0.033290 -0.005432 0.542334 -0.030711 -0.030711 5 H 0.409781 -0.033291 -0.005432 -0.030711 0.542334 -0.030711 6 H 0.409781 -0.033291 -0.005432 -0.030711 -0.030711 0.542334 Mulliken charges: 1 1 C -0.223013 2 N 0.124477 3 C -0.345553 4 H 0.148030 5 H 0.148030 6 H 0.148030 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.221076 2 N 0.124477 3 C -0.345553 Electronic spatial extent (au): = 153.3662 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= -3.9319 Tot= 3.9319 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.0568 YY= -18.0568 ZZ= -21.8192 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2541 YY= 1.2541 ZZ= -2.5083 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.7990 YYY= -0.0000 ZZZ= -20.9196 XYY= 0.7990 XXY= -0.0000 XXZ= -3.5126 XZZ= -0.0000 YZZ= -0.0000 YYZ= -3.5126 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25.7867 YYYY= -25.7867 ZZZZ= -201.1256 XXXY= -0.0000 XXXZ= 1.2308 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -8.5956 XXZZ= -32.7950 YYZZ= -32.7950 XXYZ= 0.0000 YYXZ= -1.2308 ZZXY= -0.0000 N-N= 6.012349663128D+01 E-N=-4.288252902549D+02 KE= 1.322184869907D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.353600 22.044712 2 O -10.249374 15.956021 3 O -10.206164 15.954903 4 O -0.965058 2.184951 5 O -0.783455 1.711765 6 O -0.565788 1.620238 7 O -0.486314 1.082004 8 O -0.486314 1.082004 9 O -0.349391 1.478314 10 O -0.349391 1.478314 11 O -0.311854 1.516016 12 V -0.008261 0.358468 13 V 0.006971 0.979795 14 V 0.006971 0.979796 15 V 0.035329 0.271386 16 V 0.048026 0.507281 17 V 0.048026 0.507279 18 V 0.070368 0.317158 19 V 0.097531 0.431424 20 V 0.097531 0.431423 21 V 0.116761 0.271840 22 V 0.145641 0.833543 23 V 0.145642 0.833544 24 V 0.173648 1.761042 25 V 0.196505 0.835061 26 V 0.201247 0.504143 27 V 0.201247 0.504144 28 V 0.243301 0.635303 29 V 0.313761 0.730843 30 V 0.391851 1.189021 31 V 0.397022 0.828338 32 V 0.397022 0.828338 33 V 0.464262 1.288899 34 V 0.516719 1.670013 35 V 0.516719 1.670012 36 V 0.588488 1.524451 37 V 0.588489 1.524452 38 V 0.647915 1.161685 39 V 0.647915 1.161685 40 V 0.648171 1.761287 41 V 0.680776 1.384242 42 V 0.680776 1.384241 43 V 0.780497 2.405865 44 V 0.832519 2.224236 45 V 0.865859 1.946609 46 V 0.865860 1.946608 47 V 0.934968 1.572071 48 V 0.934968 1.572070 49 V 0.968186 2.526941 50 V 1.099591 2.125788 51 V 1.127628 1.640345 52 V 1.127628 1.640345 53 V 1.220672 2.914993 54 V 1.261092 2.572025 55 V 1.273092 1.943988 56 V 1.273093 1.943988 57 V 1.406331 2.086367 58 V 1.446547 3.321569 59 V 1.537401 2.470799 60 V 1.537401 2.470799 61 V 1.779895 2.637200 62 V 1.779895 2.637200 63 V 1.851390 2.592498 64 V 2.132386 3.958595 65 V 2.132386 3.958595 66 V 2.242591 4.089342 67 V 2.335338 3.074092 68 V 2.335338 3.074092 69 V 2.440646 4.498410 70 V 2.592877 3.937704 71 V 2.592877 3.937704 72 V 2.796471 6.254835 73 V 2.796471 6.254835 74 V 2.834066 4.517668 75 V 3.084654 5.829444 76 V 3.084655 5.829444 77 V 3.262035 4.916554 78 V 3.262035 4.916554 79 V 3.309544 6.750582 80 V 3.350607 5.169825 81 V 3.350607 5.169825 82 V 3.486337 6.106423 83 V 3.550988 6.016458 84 V 3.550988 6.016458 85 V 3.784819 7.367165 86 V 3.992059 8.284615 87 V 3.992059 8.284615 88 V 4.116615 6.464787 89 V 4.196709 6.349373 90 V 4.196709 6.349373 91 V 4.819847 7.272240 92 V 4.819847 7.272240 93 V 5.007282 9.516843 94 V 5.203917 7.701652 95 V 5.203917 7.701652 96 V 5.698605 8.564429 97 V 23.903478 60.359582 98 V 24.292366 60.623851 99 V 35.562873 88.977572 Total kinetic energy from orbitals= 1.322184869907D+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: C2H3N acetoisonitrile Storage needed: 29919 in NPA, 39564 in NBO (********** available) GSVD: LWork= 561 too small for GESVD, short by 17325 words or 17325 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99928 -10.11442 2 C 1 S Val( 2S) 1.07621 -0.28352 3 C 1 S Ryd( 4S) 0.00186 0.72056 4 C 1 S Ryd( 3S) 0.00001 0.50399 5 C 1 S Ryd( 5S) 0.00001 23.26915 6 C 1 px Val( 2p) 1.21670 -0.14639 7 C 1 px Ryd( 4p) 0.00181 0.49484 8 C 1 px Ryd( 5p) 0.00001 2.98845 9 C 1 px Ryd( 3p) 0.00000 0.16924 10 C 1 py Val( 2p) 1.21670 -0.14639 11 C 1 py Ryd( 4p) 0.00181 0.49484 12 C 1 py Ryd( 5p) 0.00001 2.98845 13 C 1 py Ryd( 3p) 0.00000 0.16924 14 C 1 pz Val( 2p) 0.86306 -0.11147 15 C 1 pz Ryd( 4p) 0.00206 0.39957 16 C 1 pz Ryd( 5p) 0.00019 2.96890 17 C 1 pz Ryd( 3p) 0.00003 0.18492 18 C 1 dxy Ryd( 4d) 0.00054 2.74126 19 C 1 dxy Ryd( 3d) 0.00003 2.08798 20 C 1 dxz Ryd( 4d) 0.00075 2.64876 21 C 1 dxz Ryd( 3d) 0.00003 1.96575 22 C 1 dyz Ryd( 4d) 0.00075 2.64876 23 C 1 dyz Ryd( 3d) 0.00003 1.96575 24 C 1 dx2y2 Ryd( 4d) 0.00054 2.74126 25 C 1 dx2y2 Ryd( 3d) 0.00003 2.08798 26 C 1 dz2 Ryd( 4d) 0.00146 2.80035 27 C 1 dz2 Ryd( 3d) 0.00002 2.44462 28 N 2 S Cor( 1S) 1.99919 -14.18402 29 N 2 S Val( 2S) 1.24414 -0.51123 30 N 2 S Ryd( 4S) 0.00300 0.98086 31 N 2 S Ryd( 3S) 0.00009 0.88296 32 N 2 S Ryd( 5S) 0.00000 35.15722 33 N 2 px Val( 2p) 1.45160 -0.24787 34 N 2 px Ryd( 3p) 0.00149 0.53703 35 N 2 px Ryd( 4p) 0.00010 0.88857 36 N 2 px Ryd( 5p) 0.00001 3.47720 37 N 2 py Val( 2p) 1.45160 -0.24787 38 N 2 py Ryd( 3p) 0.00149 0.53703 39 N 2 py Ryd( 4p) 0.00010 0.88857 40 N 2 py Ryd( 5p) 0.00001 3.47720 41 N 2 pz Val( 2p) 1.35757 -0.29590 42 N 2 pz Ryd( 4p) 0.00876 1.32411 43 N 2 pz Ryd( 3p) 0.00036 0.89167 44 N 2 pz Ryd( 5p) 0.00007 4.42949 45 N 2 dxy Ryd( 3d) 0.00002 2.42160 46 N 2 dxy Ryd( 4d) 0.00002 3.46981 47 N 2 dxz Ryd( 3d) 0.00105 2.39816 48 N 2 dxz Ryd( 4d) 0.00002 4.43522 49 N 2 dyz Ryd( 3d) 0.00105 2.39816 50 N 2 dyz Ryd( 4d) 0.00002 4.43522 51 N 2 dx2y2 Ryd( 3d) 0.00002 2.42160 52 N 2 dx2y2 Ryd( 4d) 0.00002 3.46981 53 N 2 dz2 Ryd( 3d) 0.00073 3.55956 54 N 2 dz2 Ryd( 4d) 0.00014 5.31025 55 C 3 S Cor( 1S) 1.99951 -10.01367 56 C 3 S Val( 2S) 1.56165 -0.33461 57 C 3 S Ryd( 4S) 0.01232 0.82437 58 C 3 S Ryd( 3S) 0.00009 0.74865 59 C 3 S Ryd( 5S) 0.00000 22.63251 60 C 3 px Val( 2p) 0.55013 -0.04403 61 C 3 px Ryd( 3p) 0.00031 0.71139 62 C 3 px Ryd( 5p) 0.00002 1.88625 63 C 3 px Ryd( 4p) 0.00000 0.87442 64 C 3 py Val( 2p) 0.55013 -0.04403 65 C 3 py Ryd( 3p) 0.00031 0.71139 66 C 3 py Ryd( 5p) 0.00002 1.88625 67 C 3 py Ryd( 4p) 0.00000 0.87442 68 C 3 pz Val( 2p) 1.05526 0.08668 69 C 3 pz Ryd( 3p) 0.00546 0.74575 70 C 3 pz Ryd( 5p) 0.00016 1.80264 71 C 3 pz Ryd( 4p) 0.00004 1.11191 72 C 3 dxy Ryd( 4d) 0.00000 2.16353 73 C 3 dxy Ryd( 3d) 0.00000 1.85607 74 C 3 dxz Ryd( 3d) 0.00253 2.27276 75 C 3 dxz Ryd( 4d) 0.00002 2.36694 76 C 3 dyz Ryd( 3d) 0.00253 2.27276 77 C 3 dyz Ryd( 4d) 0.00002 2.36694 78 C 3 dx2y2 Ryd( 4d) 0.00000 2.16353 79 C 3 dx2y2 Ryd( 3d) 0.00000 1.85607 80 C 3 dz2 Ryd( 4d) 0.00163 3.02900 81 C 3 dz2 Ryd( 3d) 0.00011 2.76115 82 H 4 S Val( 1S) 0.78227 -0.00918 83 H 4 S Ryd( 2S) 0.00067 0.55612 84 H 4 S Ryd( 3S) 0.00012 2.12690 85 H 4 px Ryd( 2p) 0.00043 2.59910 86 H 4 py Ryd( 2p) 0.00009 1.77152 87 H 4 pz Ryd( 2p) 0.00012 1.90997 88 H 5 S Val( 1S) 0.78227 -0.00918 89 H 5 S Ryd( 2S) 0.00067 0.55612 90 H 5 S Ryd( 3S) 0.00012 2.12690 91 H 5 px Ryd( 2p) 0.00017 1.97842 92 H 5 py Ryd( 2p) 0.00034 2.39220 93 H 5 pz Ryd( 2p) 0.00012 1.90997 94 H 6 S Val( 1S) 0.78227 -0.00918 95 H 6 S Ryd( 2S) 0.00067 0.55612 96 H 6 S Ryd( 3S) 0.00012 2.12690 97 H 6 px Ryd( 2p) 0.00017 1.97842 98 H 6 py Ryd( 2p) 0.00034 2.39220 99 H 6 pz Ryd( 2p) 0.00012 1.90997 WARNING: Population inversion found on atom C 1 Population inversion found on atom N 2 Population inversion found on atom C 3 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.38393 1.99928 4.37268 0.01198 6.38393 N 2 -0.52267 1.99919 5.50491 0.01857 7.52267 C 3 0.25771 1.99951 3.71718 0.02560 5.74229 H 4 0.21630 0.00000 0.78227 0.00143 0.78370 H 5 0.21630 0.00000 0.78227 0.00143 0.78370 H 6 0.21630 0.00000 0.78227 0.00143 0.78370 ======================================================================= * Total * 0.00000 5.99797 15.94159 0.06043 22.00000 Natural Population -------------------------------------------------------- Core 5.99797 ( 99.9662% of 6) Valence 15.94159 ( 99.6350% of 16) Natural Minimal Basis 21.93957 ( 99.7253% of 22) Natural Rydberg Basis 0.06043 ( 0.2747% of 22) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.08)2p( 3.30)4p( 0.01) N 2 [core]2S( 1.24)2p( 4.26)4p( 0.01) C 3 [core]2S( 1.56)2p( 2.16)3p( 0.01)4S( 0.01)3d( 0.01) H 4 1S( 0.78) H 5 1S( 0.78) H 6 1S( 0.78) 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 21.86054 0.13946 3 7 0 1 0 0 0.06 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 5.99797 ( 99.966% of 6) Valence Lewis 15.86257 ( 99.141% of 16) ================== ============================ Total Lewis 21.86054 ( 99.366% of 22) ----------------------------------------------------- Valence non-Lewis 0.11418 ( 0.519% of 22) Rydberg non-Lewis 0.02529 ( 0.115% of 22) ================== ============================ Total non-Lewis 0.13946 ( 0.634% of 22) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99580) BD ( 1) C 1 - N 2 ( 37.06%) 0.6087* C 1 s( 24.78%)p 3.03( 75.09%)d 0.01( 0.13%) -0.0001 -0.4959 -0.0430 0.0010 0.0009 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.8652 0.0473 -0.0024 0.0008 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0363 0.0026 ( 62.94%) 0.7934* N 2 s( 45.13%)p 1.22( 54.85%)d 0.00( 0.02%) 0.0002 -0.6713 -0.0257 0.0038 -0.0005 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.7404 0.0097 0.0128 -0.0051 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0151 -0.0009 2. (1.97962) BD ( 1) C 1 - H 4 ( 60.80%) 0.7797* C 1 s( 25.13%)p 2.98( 74.82%)d 0.00( 0.05%) -0.0001 0.5012 -0.0084 0.0002 0.0002 -0.8161 -0.0132 0.0003 0.0003 0.0000 0.0000 0.0000 -0.0000 -0.2862 0.0043 -0.0011 -0.0010 0.0000 0.0000 0.0097 -0.0005 -0.0000 -0.0000 0.0172 -0.0034 -0.0107 -0.0001 ( 39.20%) 0.6261* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0019 0.0001 0.0205 0.0000 0.0076 3. (1.97962) BD ( 1) C 1 - H 5 ( 60.80%) 0.7797* C 1 s( 25.13%)p 2.98( 74.82%)d 0.00( 0.05%) -0.0001 0.5012 -0.0084 0.0002 0.0002 0.4081 0.0066 -0.0001 -0.0002 0.7068 0.0114 -0.0002 -0.0003 -0.2862 0.0043 -0.0011 -0.0010 0.0149 -0.0029 -0.0049 0.0002 -0.0084 0.0004 -0.0086 0.0017 -0.0107 -0.0001 ( 39.20%) 0.6261* H 5 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0019 0.0001 -0.0103 -0.0178 0.0076 4. (1.97962) BD ( 1) C 1 - H 6 ( 60.80%) 0.7797* C 1 s( 25.13%)p 2.98( 74.82%)d 0.00( 0.05%) -0.0001 0.5012 -0.0084 0.0002 0.0002 0.4081 0.0066 -0.0001 -0.0002 -0.7068 -0.0114 0.0002 0.0003 -0.2862 0.0043 -0.0011 -0.0010 -0.0149 0.0029 -0.0049 0.0002 0.0084 -0.0004 -0.0086 0.0017 -0.0107 -0.0001 ( 39.20%) 0.6261* H 6 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0019 0.0001 -0.0103 0.0178 0.0076 5. (1.99692) BD ( 1) N 2 - C 3 ( 66.97%) 0.8183* N 2 s( 54.83%)p 0.82( 45.13%)d 0.00( 0.04%) -0.0001 0.7402 -0.0207 0.0029 -0.0005 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6710 -0.0300 0.0063 0.0045 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0183 0.0099 ( 33.03%) 0.5748* C 3 s( 31.82%)p 2.14( 67.98%)d 0.01( 0.19%) 0.0000 0.5506 -0.1226 0.0024 -0.0002 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.8229 0.0517 0.0072 0.0023 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0423 0.0121 6. (1.98105) BD ( 2) N 2 - C 3 ( 72.98%) 0.8543* N 2 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0066 -0.0058 0.0004 0.0000 0.0000 0.0000 0.0000 -0.0011 0.0010 0.0000 0.0000 0.0222 -0.0036 0.0000 0.0000 0.0000 0.0000 ( 27.02%) 0.5198* C 3 s( 0.00%)p 1.00( 99.54%)d 0.00( 0.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9975 -0.0184 0.0062 0.0005 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0006 0.0000 0.0000 -0.0676 0.0035 0.0000 0.0000 0.0000 0.0000 7. (1.98105) BD ( 3) N 2 - C 3 ( 72.98%) 0.8543* N 2 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.9997 0.0066 -0.0058 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0222 -0.0036 0.0000 0.0000 0.0011 -0.0010 0.0000 -0.0000 ( 27.02%) 0.5198* C 3 s( 0.00%)p 1.00( 99.54%)d 0.00( 0.46%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9975 -0.0184 0.0062 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0676 0.0035 0.0000 0.0000 0.0003 -0.0006 0.0000 -0.0000 8. (1.99927) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0002 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 9. (1.99919) CR ( 1) N 2 s(100.00%) 1.0000 0.0002 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -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 10. (1.99950) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0007 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0005 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. (1.96890) LP ( 1) C 3 s( 69.13%)p 0.45( 30.85%)d 0.00( 0.02%) -0.0009 0.8311 0.0264 -0.0008 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.5540 0.0398 -0.0027 0.0011 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0141 0.0000 12. (0.00228) RY*( 1) C 1 s( 0.00%)p 1.00( 70.61%)d 0.42( 29.39%) 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0209 0.8370 0.0714 -0.0052 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.5236 -0.1161 -0.0000 0.0000 -0.0445 0.0654 0.0000 0.0000 13. (0.00228) RY*( 2) C 1 s( 0.00%)p 1.00( 70.61%)d 0.42( 29.39%) -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0209 0.8370 0.0714 -0.0052 0.0000 -0.0000 0.0000 -0.0000 0.0445 -0.0654 0.0000 0.0000 -0.5236 -0.1161 0.0000 0.0000 0.0000 0.0000 14. (0.00097) RY*( 3) C 1 s( 31.88%)p 2.11( 67.37%)d 0.02( 0.75%) 0.0000 -0.0170 0.5627 0.0256 0.0362 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0576 -0.7145 0.3983 -0.0341 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0236 -0.0834 15. (0.00024) RY*( 4) C 1 s( 27.42%)p 1.88( 51.61%)d 0.76( 20.97%) -0.0000 0.0074 0.4639 0.1923 0.1482 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0223 0.6029 0.3552 0.1609 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.4212 -0.1796 16. (0.00003) RY*( 5) C 1 s( 5.19%)p15.82( 82.15%)d 2.44( 12.66%) 17. (0.00000) RY*( 6) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 18. (0.00000) RY*( 7) C 1 s( 98.91%)p 0.00( 0.40%)d 0.01( 0.69%) 19. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00(100.00%) 20. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 21. (0.00000) RY*(10) C 1 s( 95.69%)p 0.04( 4.11%)d 0.00( 0.20%) 22. (0.00000) RY*(11) C 1 s( 21.36%)p 3.32( 71.02%)d 0.36( 7.61%) 23. (0.00000) RY*(12) C 1 s( 0.00%)p 1.00(100.00%) 24. (0.00000) RY*(13) C 1 s( 0.00%)p 1.00( 0.18%)d99.99( 99.82%) 25. (0.00000) RY*(14) C 1 s( 0.00%)p 1.00( 0.60%)d99.99( 99.40%) 26. (0.00000) RY*(15) C 1 s( 0.00%)p 1.00( 27.98%)d 2.57( 72.02%) 27. (0.00000) RY*(16) C 1 s( 0.00%)p 1.00( 0.98%)d99.99( 99.02%) 28. (0.00000) RY*(17) C 1 s( 0.00%)p 1.00( 27.69%)d 2.61( 72.31%) 29. (0.00000) RY*(18) C 1 s( 0.00%)p 1.00( 0.97%)d99.99( 99.03%) 30. (0.00000) RY*(19) C 1 s( 0.00%)p 1.00( 0.18%)d99.99( 99.82%) 31. (0.00000) RY*(20) C 1 s( 0.00%)p 1.00( 0.31%)d99.99( 99.69%) 32. (0.00000) RY*(21) C 1 s( 16.13%)p 1.34( 21.62%)d 3.86( 62.25%) 33. (0.00000) RY*(22) C 1 s( 3.24%)p 0.64( 2.06%)d29.23( 94.70%) 34. (0.00848) RY*( 1) N 2 s( 14.29%)p 5.99( 85.62%)d 0.01( 0.09%) 0.0000 0.0262 0.3765 0.0128 -0.0164 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0253 0.9229 -0.0623 0.0053 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0167 -0.0250 35. (0.00197) RY*( 2) N 2 s( 0.00%)p 1.00( 77.15%)d 0.30( 22.85%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0151 0.8637 0.1481 0.0582 0.0000 0.0000 0.0000 0.0000 -0.1020 0.1060 0.0000 0.0000 0.4548 0.0052 0.0000 0.0000 0.0000 0.0000 36. (0.00197) RY*( 3) N 2 s( 0.00%)p 1.00( 77.15%)d 0.30( 22.85%) 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0151 0.8637 0.1481 0.0582 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.4548 0.0052 0.0000 0.0000 0.1020 -0.1060 -0.0000 0.0000 37. (0.00074) RY*( 4) N 2 s( 76.05%)p 0.29( 22.30%)d 0.02( 1.65%) -0.0000 -0.0092 0.8275 0.2731 0.0321 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0256 -0.3635 -0.2867 -0.0892 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.1193 -0.0476 38. (0.00003) RY*( 5) N 2 s( 4.35%)p11.05( 48.09%)d10.93( 47.56%) 39. (0.00000) RY*( 6) N 2 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 40. (0.00000) RY*( 7) N 2 s( 99.78%)p 0.00( 0.18%)d 0.00( 0.04%) 41. (0.00000) RY*( 8) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 42. (0.00000) RY*( 9) N 2 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 43. (0.00000) RY*(10) N 2 s( 95.82%)p 0.02( 1.56%)d 0.03( 2.61%) 44. (0.00000) RY*(11) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 45. (0.00000) RY*(12) N 2 s( 1.79%)p54.80( 98.13%)d 0.05( 0.08%) 46. (0.00000) RY*(13) N 2 s( 0.00%)p 1.00( 1.34%)d73.78( 98.66%) 47. (0.00000) RY*(14) N 2 s( 0.00%)p 1.00( 1.40%)d70.19( 98.60%) 48. (0.00000) RY*(15) N 2 s( 0.00%)p 1.00( 21.27%)d 3.70( 78.73%) 49. (0.00000) RY*(16) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 50. (0.00000) RY*(17) N 2 s( 0.00%)p 1.00( 20.24%)d 3.94( 79.76%) 51. (0.00000) RY*(18) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 52. (0.00000) RY*(19) N 2 s( 0.00%)p 1.00( 0.83%)d99.99( 99.17%) 53. (0.00000) RY*(20) N 2 s( 0.00%)p 1.00( 0.88%)d99.99( 99.12%) 54. (0.00000) RY*(21) N 2 s( 7.84%)p 5.31( 41.68%)d 6.44( 50.48%) 55. (0.00000) RY*(22) N 2 s( 0.11%)p21.93( 2.47%)d99.99( 97.42%) 56. (0.00247) RY*( 1) C 3 s( 68.88%)p 0.44( 30.27%)d 0.01( 0.85%) 0.0000 0.0690 0.8139 0.1468 -0.0101 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1064 -0.4975 -0.1952 0.0759 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0425 -0.0818 57. (0.00023) RY*( 2) C 3 s( 22.04%)p 3.02( 66.55%)d 0.52( 11.41%) -0.0000 -0.0343 0.3390 0.3214 0.0311 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0107 0.7527 -0.2610 -0.1752 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.3376 -0.0118 58. (0.00021) RY*( 3) C 3 s( 0.00%)p 1.00( 95.14%)d 0.05( 4.86%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0164 0.9480 -0.1981 -0.1145 0.0000 0.0000 0.0000 0.0000 -0.0175 0.0582 0.0000 0.0000 -0.0244 0.2106 0.0000 0.0000 0.0000 0.0000 59. (0.00021) RY*( 4) C 3 s( 0.00%)p 1.00( 95.14%)d 0.05( 4.86%) -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0164 0.9480 -0.1981 -0.1145 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0244 0.2106 0.0000 0.0000 0.0175 -0.0582 -0.0000 -0.0000 60. (0.00004) RY*( 5) C 3 s( 25.09%)p 2.91( 73.00%)d 0.08( 1.91%) 61. (0.00000) RY*( 6) C 3 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 62. (0.00000) RY*( 7) C 3 s( 98.68%)p 0.01( 1.32%)d 0.00( 0.01%) 63. (0.00000) RY*( 8) C 3 s( 0.00%)p 1.00( 99.81%)d 0.00( 0.19%) 64. (0.00000) RY*( 9) C 3 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 65. (0.00000) RY*(10) C 3 s( 60.86%)p 0.64( 39.14%)d 0.00( 0.00%) 66. (0.00000) RY*(11) C 3 s( 0.00%)p 1.00( 99.81%)d 0.00( 0.19%) 67. (0.00000) RY*(12) C 3 s( 18.18%)p 4.50( 81.82%)d 0.00( 0.00%) 68. (0.00000) RY*(13) C 3 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 69. (0.00000) RY*(14) C 3 s( 0.00%)p 1.00( 0.32%)d99.99( 99.68%) 70. (0.00000) RY*(15) C 3 s( 0.00%)p 1.00( 0.51%)d99.99( 99.49%) 71. (0.00000) RY*(16) C 3 s( 0.00%)p 1.00( 4.70%)d20.27( 95.30%) 72. (0.00000) RY*(17) C 3 s( 0.00%)p 1.00( 0.51%)d99.99( 99.49%) 73. (0.00000) RY*(18) C 3 s( 0.00%)p 1.00( 4.70%)d20.27( 95.30%) 74. (0.00000) RY*(19) C 3 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 75. (0.00000) RY*(20) C 3 s( 0.00%)p 1.00( 0.32%)d99.99( 99.68%) 76. (0.00000) RY*(21) C 3 s( 4.05%)p 2.06( 8.33%)d21.62( 87.61%) 77. (0.00000) RY*(22) C 3 s( 1.28%)p 0.58( 0.74%)d76.78( 97.98%) 78. (0.00072) RY*( 1) H 4 s( 93.35%)p 0.07( 6.65%) -0.0019 0.9660 0.0177 -0.0895 0.0000 0.2419 79. (0.00014) RY*( 2) H 4 s( 73.42%)p 0.36( 26.58%) 0.0014 -0.1524 0.8432 -0.2270 0.0000 0.4629 80. (0.00009) RY*( 3) H 4 s( 20.43%)p 3.90( 79.57%) 81. (0.00009) RY*( 4) H 4 s( 0.00%)p 1.00(100.00%) 82. (0.00001) RY*( 5) H 4 s( 12.85%)p 6.78( 87.15%) 83. (0.00072) RY*( 1) H 5 s( 93.35%)p 0.07( 6.65%) -0.0019 0.9660 0.0177 0.0448 0.0775 0.2419 84. (0.00014) RY*( 2) H 5 s( 73.42%)p 0.36( 26.58%) 0.0014 -0.1524 0.8432 0.1135 0.1966 0.4629 85. (0.00009) RY*( 3) H 5 s( 4.03%)p23.81( 95.97%) 86. (0.00009) RY*( 4) H 5 s( 16.40%)p 5.10( 83.60%) 87. (0.00001) RY*( 5) H 5 s( 12.85%)p 6.78( 87.15%) 88. (0.00072) RY*( 1) H 6 s( 93.35%)p 0.07( 6.65%) -0.0019 0.9660 0.0177 0.0448 -0.0775 0.2419 89. (0.00014) RY*( 2) H 6 s( 73.42%)p 0.36( 26.58%) 0.0014 -0.1524 0.8432 0.1135 -0.1966 0.4629 90. (0.00009) RY*( 3) H 6 s( 4.03%)p23.81( 95.97%) 91. (0.00009) RY*( 4) H 6 s( 16.40%)p 5.10( 83.60%) 92. (0.00001) RY*( 5) H 6 s( 12.85%)p 6.78( 87.15%) 93. (0.02550) BD*( 1) C 1 - N 2 ( 62.94%) 0.7934* C 1 s( 24.78%)p 3.03( 75.09%)d 0.01( 0.13%) -0.0001 -0.4959 -0.0430 0.0010 0.0009 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.8652 0.0473 -0.0024 0.0008 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0363 0.0026 ( 37.06%) -0.6087* N 2 s( 45.13%)p 1.22( 54.85%)d 0.00( 0.02%) 0.0002 -0.6713 -0.0257 0.0038 -0.0005 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.7404 0.0097 0.0128 -0.0051 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0151 -0.0009 94. (0.01079) BD*( 1) C 1 - H 4 ( 39.20%) 0.6261* C 1 s( 25.13%)p 2.98( 74.82%)d 0.00( 0.05%) 0.0001 -0.5012 0.0084 -0.0002 -0.0002 0.8161 0.0132 -0.0003 -0.0003 -0.0000 -0.0000 -0.0000 0.0000 0.2862 -0.0043 0.0011 0.0010 -0.0000 -0.0000 -0.0097 0.0005 0.0000 0.0000 -0.0172 0.0034 0.0107 0.0001 ( 60.80%) -0.7797* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0019 -0.0001 -0.0205 -0.0000 -0.0076 95. (0.01079) BD*( 1) C 1 - H 5 ( 39.20%) 0.6261* C 1 s( 25.13%)p 2.98( 74.82%)d 0.00( 0.05%) 0.0001 -0.5012 0.0084 -0.0002 -0.0002 -0.4081 -0.0066 0.0001 0.0002 -0.7068 -0.0114 0.0002 0.0003 0.2862 -0.0043 0.0011 0.0010 -0.0149 0.0029 0.0049 -0.0002 0.0084 -0.0004 0.0086 -0.0017 0.0107 0.0001 ( 60.80%) -0.7797* H 5 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0019 -0.0001 0.0103 0.0178 -0.0076 96. (0.01079) BD*( 1) C 1 - H 6 ( 39.20%) 0.6261* C 1 s( 25.13%)p 2.98( 74.82%)d 0.00( 0.05%) 0.0001 -0.5012 0.0084 -0.0002 -0.0002 -0.4081 -0.0066 0.0001 0.0002 0.7068 0.0114 -0.0002 -0.0003 0.2862 -0.0043 0.0011 0.0010 0.0149 -0.0029 0.0049 -0.0002 -0.0084 0.0004 0.0086 -0.0017 0.0107 0.0001 ( 60.80%) -0.7797* H 6 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0019 -0.0001 0.0103 -0.0178 -0.0076 97. (0.00808) BD*( 1) N 2 - C 3 ( 33.03%) 0.5748* N 2 s( 54.83%)p 0.82( 45.13%)d 0.00( 0.04%) 0.0001 -0.7402 0.0207 -0.0029 0.0005 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.6710 0.0300 -0.0063 -0.0045 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0183 -0.0099 ( 66.97%) -0.8183* C 3 s( 31.82%)p 2.14( 67.98%)d 0.01( 0.19%) -0.0000 -0.5506 0.1226 -0.0024 0.0002 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.8229 -0.0517 -0.0072 -0.0023 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0423 -0.0121 98. (0.02411) BD*( 2) N 2 - C 3 ( 27.02%) 0.5198* N 2 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9997 -0.0066 0.0058 -0.0004 -0.0000 -0.0000 -0.0000 -0.0000 0.0011 -0.0010 -0.0000 -0.0000 -0.0222 0.0036 -0.0000 -0.0000 -0.0000 -0.0000 ( 72.98%) -0.8543* C 3 s( 0.00%)p 1.00( 99.54%)d 0.00( 0.46%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9975 0.0184 -0.0062 -0.0005 -0.0000 -0.0000 -0.0000 -0.0000 0.0003 -0.0006 -0.0000 -0.0000 0.0676 -0.0035 -0.0000 -0.0000 -0.0000 -0.0000 99. (0.02411) BD*( 3) N 2 - C 3 ( 27.02%) 0.5198* N 2 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.9997 -0.0066 0.0058 -0.0004 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0222 0.0036 -0.0000 -0.0000 -0.0011 0.0010 -0.0000 0.0000 ( 72.98%) -0.8543* C 3 s( 0.00%)p 1.00( 99.54%)d 0.00( 0.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9975 0.0184 -0.0062 -0.0005 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0676 -0.0035 -0.0000 -0.0000 -0.0003 0.0006 -0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 6. BD ( 2) N 2 - C 3 0.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 7. BD ( 3) N 2 - C 3 0.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 11. LP ( 1) C 3 -- -- 0.0 0.0 -- -- -- -- 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 - N 2 / 56. RY*( 1) C 3 3.11 2.17 0.073 1. BD ( 1) C 1 - N 2 / 97. BD*( 1) N 2 - C 3 3.09 1.74 0.065 2. BD ( 1) C 1 - H 4 / 36. RY*( 3) N 2 1.08 1.53 0.036 2. BD ( 1) C 1 - H 4 / 97. BD*( 1) N 2 - C 3 2.87 1.44 0.058 2. BD ( 1) C 1 - H 4 / 99. BD*( 3) N 2 - C 3 4.45 0.65 0.048 3. BD ( 1) C 1 - H 5 / 35. RY*( 2) N 2 0.81 1.53 0.032 3. BD ( 1) C 1 - H 5 / 97. BD*( 1) N 2 - C 3 2.87 1.44 0.058 3. BD ( 1) C 1 - H 5 / 98. BD*( 2) N 2 - C 3 3.33 0.65 0.041 3. BD ( 1) C 1 - H 5 / 99. BD*( 3) N 2 - C 3 1.11 0.65 0.024 4. BD ( 1) C 1 - H 6 / 35. RY*( 2) N 2 0.81 1.53 0.032 4. BD ( 1) C 1 - H 6 / 97. BD*( 1) N 2 - C 3 2.87 1.44 0.058 4. BD ( 1) C 1 - H 6 / 98. BD*( 2) N 2 - C 3 3.33 0.65 0.041 4. BD ( 1) C 1 - H 6 / 99. BD*( 3) N 2 - C 3 1.11 0.65 0.024 5. BD ( 1) N 2 - C 3 / 14. RY*( 3) C 1 1.35 2.17 0.048 5. BD ( 1) N 2 - C 3 / 15. RY*( 4) C 1 0.54 3.00 0.036 5. BD ( 1) N 2 - C 3 / 93. BD*( 1) C 1 - N 2 4.26 1.38 0.069 6. BD ( 2) N 2 - C 3 / 13. RY*( 2) C 1 1.95 1.27 0.045 6. BD ( 2) N 2 - C 3 / 95. BD*( 1) C 1 - H 5 3.16 0.73 0.043 6. BD ( 2) N 2 - C 3 / 96. BD*( 1) C 1 - H 6 3.16 0.73 0.043 7. BD ( 3) N 2 - C 3 / 12. RY*( 1) C 1 1.95 1.27 0.045 7. BD ( 3) N 2 - C 3 / 94. BD*( 1) C 1 - H 4 4.22 0.73 0.050 7. BD ( 3) N 2 - C 3 / 95. BD*( 1) C 1 - H 5 1.05 0.73 0.025 7. BD ( 3) N 2 - C 3 / 96. BD*( 1) C 1 - H 6 1.05 0.73 0.025 8. CR ( 1) C 1 / 97. BD*( 1) N 2 - C 3 2.80 11.00 0.157 9. CR ( 1) N 2 / 14. RY*( 3) C 1 1.69 15.32 0.144 9. CR ( 1) N 2 / 56. RY*( 1) C 3 2.65 15.51 0.181 9. CR ( 1) N 2 / 57. RY*( 2) C 3 1.73 15.09 0.144 9. CR ( 1) N 2 / 97. BD*( 1) N 2 - C 3 1.51 15.07 0.135 10. CR ( 1) C 3 / 34. RY*( 1) N 2 2.79 11.29 0.159 10. CR ( 1) C 3 / 93. BD*( 1) C 1 - N 2 7.68 10.36 0.253 11. LP ( 1) C 3 / 15. RY*( 4) C 1 0.60 2.38 0.034 11. LP ( 1) C 3 / 34. RY*( 1) N 2 10.69 1.69 0.121 11. LP ( 1) C 3 / 60. RY*( 5) C 3 0.74 0.92 0.024 11. LP ( 1) C 3 / 62. RY*( 7) C 3 0.74 23.23 0.118 11. LP ( 1) C 3 / 93. BD*( 1) C 1 - N 2 17.22 0.77 0.103 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C2H3N) 1. BD ( 1) C 1 - N 2 1.99580 -0.85056 56(v),97(g) 2. BD ( 1) C 1 - H 4 1.97962 -0.55326 99(v),97(v),36(v) 3. BD ( 1) C 1 - H 5 1.97962 -0.55326 98(v),97(v),99(v),35(v) 4. BD ( 1) C 1 - H 6 1.97962 -0.55326 98(v),97(v),99(v),35(v) 5. BD ( 1) N 2 - C 3 1.99692 -1.03770 93(g),14(v),15(v) 6. BD ( 2) N 2 - C 3 1.98105 -0.37262 95(v),96(v),13(v) 7. BD ( 3) N 2 - C 3 1.98105 -0.37262 94(v),12(v),95(v),96(v) 8. CR ( 1) C 1 1.99927 -10.11471 97(v) 9. CR ( 1) N 2 1.99919 -14.18443 56(v),57(v),14(v),97(g) 10. CR ( 1) C 3 1.99950 -10.01537 93(v),34(v) 11. LP ( 1) C 3 1.96890 -0.41988 93(v),34(v),60(g),62(g) 15(r) 12. RY*( 1) C 1 0.00228 0.89887 13. RY*( 2) C 1 0.00228 0.89887 14. RY*( 3) C 1 0.00097 1.13273 15. RY*( 4) C 1 0.00024 1.96159 16. RY*( 5) C 1 0.00003 0.57650 17. RY*( 6) C 1 0.00000 0.16823 18. RY*( 7) C 1 0.00000 22.50524 19. RY*( 8) C 1 0.00000 2.99827 20. RY*( 9) C 1 0.00000 0.16829 21. RY*( 10) C 1 0.00000 0.60661 22. RY*( 11) C 1 0.00000 2.02022 23. RY*( 12) C 1 0.00000 2.99827 24. RY*( 13) C 1 0.00000 2.73116 25. RY*( 14) C 1 0.00000 2.07835 26. RY*( 15) C 1 0.00000 2.11847 27. RY*( 16) C 1 0.00000 2.09802 28. RY*( 17) C 1 0.00000 2.12408 29. RY*( 18) C 1 0.00000 2.09670 30. RY*( 19) C 1 0.00000 2.73700 31. RY*( 20) C 1 0.00000 2.07685 32. RY*( 21) C 1 0.00000 1.89175 33. RY*( 22) C 1 0.00000 2.57779 34. RY*( 1) N 2 0.00848 1.27395 35. RY*( 2) N 2 0.00197 0.98093 36. RY*( 3) N 2 0.00197 0.98093 37. RY*( 4) N 2 0.00074 1.41211 38. RY*( 5) N 2 0.00003 2.07895 39. RY*( 6) N 2 0.00000 3.49769 40. RY*( 7) N 2 0.00000 34.96523 41. RY*( 8) N 2 0.00000 0.81451 42. RY*( 9) N 2 0.00000 3.49769 43. RY*( 10) N 2 0.00000 0.70739 44. RY*( 11) N 2 0.00000 0.81451 45. RY*( 12) N 2 0.00000 4.63561 46. RY*( 13) N 2 0.00000 2.39710 47. RY*( 14) N 2 0.00000 3.47686 48. RY*( 15) N 2 0.00000 2.02003 49. RY*( 16) N 2 0.00000 4.42876 50. RY*( 17) N 2 0.00000 2.03093 51. RY*( 18) N 2 0.00000 4.42876 52. RY*( 19) N 2 0.00000 2.40580 53. RY*( 20) N 2 0.00000 3.47905 54. RY*( 21) N 2 0.00000 2.15983 55. RY*( 22) N 2 0.00000 5.30232 56. RY*( 1) C 3 0.00247 1.32070 57. RY*( 2) C 3 0.00023 0.90428 58. RY*( 3) C 3 0.00021 0.70338 59. RY*( 4) C 3 0.00021 0.70338 60. RY*( 5) C 3 0.00004 0.49607 61. RY*( 6) C 3 0.00000 0.81822 62. RY*( 7) C 3 0.00000 22.81299 63. RY*( 8) C 3 0.00000 2.03106 64. RY*( 9) C 3 0.00000 0.81822 65. RY*( 10) C 3 0.00000 0.82413 66. RY*( 11) C 3 0.00000 2.03106 67. RY*( 12) C 3 0.00000 1.88430 68. RY*( 13) C 3 0.00000 2.16311 69. RY*( 14) C 3 0.00000 1.85481 70. RY*( 15) C 3 0.00000 2.27475 71. RY*( 16) C 3 0.00000 2.27568 72. RY*( 17) C 3 0.00000 2.27472 73. RY*( 18) C 3 0.00000 2.27568 74. RY*( 19) C 3 0.00000 2.16311 75. RY*( 20) C 3 0.00000 1.85478 76. RY*( 21) C 3 0.00000 2.61255 77. RY*( 22) C 3 0.00000 2.73274 78. RY*( 1) H 4 0.00072 0.65531 79. RY*( 2) H 4 0.00014 1.86825 80. RY*( 3) H 4 0.00009 2.17178 81. RY*( 4) H 4 0.00009 1.77152 82. RY*( 5) H 4 0.00001 2.49475 83. RY*( 1) H 5 0.00072 0.65531 84. RY*( 2) H 5 0.00014 1.86825 85. RY*( 3) H 5 0.00009 1.85049 86. RY*( 4) H 5 0.00009 2.09281 87. RY*( 5) H 5 0.00001 2.49475 88. RY*( 1) H 6 0.00072 0.65531 89. RY*( 2) H 6 0.00014 1.86825 90. RY*( 3) H 6 0.00009 1.85049 91. RY*( 4) H 6 0.00009 2.09281 92. RY*( 5) H 6 0.00001 2.49475 93. BD*( 1) C 1 - N 2 0.02550 0.34700 94. BD*( 1) C 1 - H 4 0.01079 0.35448 95. BD*( 1) C 1 - H 5 0.01079 0.35448 96. BD*( 1) C 1 - H 6 0.01079 0.35448 97. BD*( 1) N 2 - C 3 0.00808 0.88518 98. BD*( 2) N 2 - C 3 0.02411 0.09194 99. BD*( 3) N 2 - C 3 0.02411 0.09194 ------------------------------- Total Lewis 21.86054 ( 99.3661%) Valence non-Lewis 0.11418 ( 0.5190%) Rydberg non-Lewis 0.02529 ( 0.1149%) ------------------------------- Total unit 1 22.00000 (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)\C2H3N1\ESSELMAN\10-Jun-20 26\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\C2H3N acet oisonitrile\\0,1\C,0,0.,0.,0.\N,0,0.,0.,1.422324\C,0,0.,0.,2.587588\H, 0,0.,1.026121,-0.367828\H,0,0.888646,-0.51306,-0.367828\H,0,-0.888646, -0.51306,-0.367828\\Version=ES64L-G16RevC.01\State=1-A\HF=-132.7609315 \RMSD=9.649e-09\Dipole=0.,-0.0000001,-1.5469094\Quadrupole=0.9324258,0 .9324253,-1.8648511,0.,0.,0.\PG=C03 [C3(C1N1C1),X(H3)]\\@ The archive entry for this job was punched. WHEN YOU'VE SEEN ONE NUCLEAR WAR YOU'VE SEEN THEM ALL. Job cpu time: 0 days 0 hours 1 minutes 28.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 6.4 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Wed Jun 10 20:28:58 2026.