Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/395576/Gau-528003.inp" -scrdir="/scratch/webmo-1704971/395576/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 528004. 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 9-Aug-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; ------------ C3H5(+1) C2v ------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 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 1 B6 2 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 Variables: B1 1.37808 B2 1.37808 B3 1.08617 B4 1.0862 B5 1.08395 B6 1.0862 B7 1.08617 A1 118.58894 A2 121.57172 A3 121.1414 A4 120.70553 A5 121.1414 A6 121.57172 D1 180. D2 0. D3 180. D4 0. D5 180. 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 1.378077 3 6 0 1.210056 0.000000 2.037518 4 1 0 1.266575 0.000000 3.122214 5 1 0 2.148165 0.000000 1.489998 6 1 0 -0.931981 0.000000 1.931569 7 1 0 0.929670 0.000000 -0.561730 8 1 0 -0.925399 0.000000 -0.568680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378077 0.000000 3 C 2.369750 1.378077 0.000000 4 H 3.369337 2.155510 1.086167 0.000000 5 H 2.614327 2.151078 1.086198 1.855082 0.000000 6 H 2.144655 1.083947 2.144655 2.500257 3.111637 7 H 1.086198 2.151078 2.614327 3.699317 2.386276 8 H 1.086167 2.155510 3.369337 4.292720 3.699317 6 7 8 6 H 0.000000 7 H 3.111637 0.000000 8 H 2.500257 1.855082 0.000000 Stoichiometry C3H5(1+) Framework group C2V[C2(CH),SGV(C2H4)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 1.184875 -0.210780 2 6 0 0.000000 -0.000000 0.492902 3 6 0 -0.000000 -1.184875 -0.210780 4 1 0 0.000000 -2.146360 0.294498 5 1 0 0.000000 -1.193138 -1.296947 6 1 0 0.000000 -0.000000 1.576849 7 1 0 0.000000 1.193138 -1.296947 8 1 0 0.000000 2.146360 0.294498 --------------------------------------------------------------------- Rotational constants (GHZ): 50.2939612 11.0225520 9.0410849 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 0.4563240000D+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 **** 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 **** There are 50 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 17 symmetry adapted cartesian basis functions of B1 symmetry. There are 38 symmetry adapted cartesian basis functions of B2 symmetry. There are 46 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 17 symmetry adapted basis functions of B1 symmetry. There are 36 symmetry adapted basis functions of B2 symmetry. 111 basis functions, 166 primitive gaussians, 117 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 65.4461656026 Hartrees. NAtoms= 8 NActive= 8 NUniq= 5 SFac= 2.56D+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= 111 RedAO= T EigKep= 1.07D-04 NBF= 46 12 17 36 NBsUse= 111 1.00D-06 EigRej= -1.00D+00 NBFU= 46 12 17 36 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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 (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) Virtual (A2) (B1) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B1) (A2) (A1) (A2) (B1) (B2) (B2) (A1) (A1) (A1) (B1) (A2) (B2) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (B1) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B2) (B1) (A1) (B2) (A2) (A1) (B1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=34429968. 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) = -117.004848009 A.U. after 9 cycles NFock= 9 Conv=0.23D-08 -V/T= 2.0046 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) Virtual (A2) (B1) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A2) (A1) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (A2) (A1) (B1) (B2) (B2) (A1) (A1) (A1) (B1) (A2) (B2) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (B1) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B2) (B1) (A1) (B2) (A2) (A1) (B1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.48721 -10.48721 -10.44125 -1.07750 -0.94675 Alpha occ. eigenvalues -- -0.82183 -0.75032 -0.71088 -0.64920 -0.63028 Alpha occ. eigenvalues -- -0.57927 Alpha virt. eigenvalues -- -0.38678 -0.21839 -0.15854 -0.14211 -0.13067 Alpha virt. eigenvalues -- -0.09966 -0.09791 -0.09210 -0.08555 -0.05774 Alpha virt. eigenvalues -- -0.05204 -0.04982 -0.03244 -0.01330 -0.00871 Alpha virt. eigenvalues -- 0.02840 0.03770 0.05268 0.05704 0.11035 Alpha virt. eigenvalues -- 0.11952 0.18834 0.21531 0.25913 0.26492 Alpha virt. eigenvalues -- 0.28251 0.28992 0.29927 0.33378 0.36893 Alpha virt. eigenvalues -- 0.36902 0.38833 0.40989 0.44032 0.45814 Alpha virt. eigenvalues -- 0.50607 0.52756 0.53628 0.54311 0.54684 Alpha virt. eigenvalues -- 0.57202 0.57466 0.70429 0.78444 0.81505 Alpha virt. eigenvalues -- 0.88807 0.91504 0.97145 1.02822 1.05839 Alpha virt. eigenvalues -- 1.11964 1.15711 1.19338 1.40905 1.46281 Alpha virt. eigenvalues -- 1.47738 1.53335 1.67215 1.68023 1.83616 Alpha virt. eigenvalues -- 1.86549 1.90043 1.94751 1.96344 2.16409 Alpha virt. eigenvalues -- 2.21285 2.23121 2.32838 2.43300 2.43933 Alpha virt. eigenvalues -- 2.52623 2.53776 2.55262 2.55979 2.61755 Alpha virt. eigenvalues -- 2.69048 2.81397 2.83676 2.88649 2.88775 Alpha virt. eigenvalues -- 2.91812 2.99196 3.02969 3.10655 3.18765 Alpha virt. eigenvalues -- 3.22195 3.29035 3.29383 3.34059 3.35439 Alpha virt. eigenvalues -- 3.49150 3.50989 3.59068 3.85723 3.86668 Alpha virt. eigenvalues -- 4.30492 4.68859 23.51672 23.63408 23.74218 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (B2)--O (A1)--O (A1)--O (B2)--O Eigenvalues -- -10.48721 -10.48721 -10.44125 -1.07750 -0.94675 1 1 C 1S 0.39802 0.39804 -0.00397 -0.06490 -0.08258 2 2S 0.32763 0.32764 -0.00320 -0.10059 -0.12920 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.00007 0.00014 -0.00067 -0.04354 0.00095 5 2PZ 0.00002 -0.00005 0.00038 0.01791 0.01405 6 3S 0.01362 0.01446 0.00063 0.26887 0.35674 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00002 -0.00169 0.00243 -0.06178 -0.00413 9 3PZ 0.00004 0.00075 -0.00133 0.02607 0.02112 10 4S 0.00245 -0.00347 -0.00114 0.13059 0.19508 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY -0.00035 0.00004 0.00129 -0.01643 0.00691 13 4PZ 0.00062 0.00047 -0.00171 0.00711 0.00159 14 5S -0.01539 0.01121 -0.01087 0.08110 -0.05066 15 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 5PY 0.00267 -0.00367 0.00207 -0.01432 0.02098 17 5PZ -0.00081 0.00135 -0.00057 0.00154 -0.00595 18 6D 0 0.00026 0.00031 0.00008 0.00006 0.00318 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 -0.00003 -0.00016 0.00021 -0.00488 -0.00267 21 6D+2 -0.00055 -0.00074 0.00015 -0.00728 -0.00594 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 0.00258 -0.00082 0.00096 -0.00339 0.00309 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00058 -0.00014 0.00233 -0.00254 -0.00555 26 7D+2 -0.00065 -0.00046 0.00141 -0.00672 0.00287 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 C 1S 0.00546 0.00000 0.56281 -0.08833 0.00000 29 2S 0.00460 0.00000 0.46324 -0.13677 0.00000 30 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 2PY 0.00000 0.00104 0.00000 0.00000 0.10613 32 2PZ -0.00048 0.00000 -0.00018 -0.04049 0.00000 33 3S 0.00233 0.00000 0.02081 0.35714 0.00000 34 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PY 0.00000 -0.00381 0.00000 0.00000 0.14537 36 3PZ 0.00131 0.00000 -0.00070 -0.05887 0.00000 37 4S -0.01236 0.00000 -0.00298 0.16091 0.00000 38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 4PY 0.00000 -0.00320 0.00000 0.00000 0.05073 40 4PZ 0.00152 0.00000 0.00161 -0.01478 0.00000 41 5S 0.02877 0.00000 0.02097 -0.15814 0.00000 42 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 5PY 0.00000 -0.00406 0.00000 0.00000 0.01804 44 5PZ -0.00571 0.00000 -0.00508 0.04044 0.00000 45 6D 0 0.00005 0.00000 0.00046 0.00101 0.00000 46 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 6D-1 0.00000 0.00023 0.00000 0.00000 -0.01089 48 6D+2 -0.00006 0.00000 -0.00095 -0.01013 0.00000 49 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 7D 0 0.00102 0.00000 0.00101 -0.00222 0.00000 51 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 7D-1 0.00000 0.00480 0.00000 0.00000 -0.00701 53 7D+2 0.00418 0.00000 0.00009 -0.00775 0.00000 54 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 55 3 C 1S 0.39802 -0.39804 -0.00397 -0.06490 0.08258 56 2S 0.32763 -0.32764 -0.00320 -0.10059 0.12920 57 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 2PY 0.00007 0.00014 0.00067 0.04354 0.00095 59 2PZ 0.00002 0.00005 0.00038 0.01791 -0.01405 60 3S 0.01362 -0.01446 0.00063 0.26887 -0.35674 61 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 62 3PY -0.00002 -0.00169 -0.00243 0.06178 -0.00413 63 3PZ 0.00004 -0.00075 -0.00133 0.02607 -0.02112 64 4S 0.00245 0.00347 -0.00114 0.13059 -0.19508 65 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 66 4PY 0.00035 0.00004 -0.00129 0.01643 0.00691 67 4PZ 0.00062 -0.00047 -0.00171 0.00711 -0.00159 68 5S -0.01539 -0.01121 -0.01087 0.08110 0.05066 69 5PX 0.00000 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0.00000 94 6 H 1S -0.00000 0.00027 0.00000 0.00020 -0.00002 95 2S -0.00000 0.00101 -0.00000 0.00074 -0.00008 96 3S -0.00000 0.00013 -0.00000 0.00003 -0.00001 97 4PX 0.00000 0.00000 0.00002 0.00000 0.00000 98 4PY -0.00000 0.00001 0.00000 0.00001 -0.00000 99 4PZ -0.00000 0.00005 0.00000 0.00008 -0.00000 100 7 H 1S -0.00000 -0.00001 0.00000 0.00002 0.00002 101 2S -0.00000 -0.00004 0.00000 0.00011 0.00013 102 3S -0.00000 -0.00004 -0.00000 -0.00001 -0.00001 103 4PX 0.00000 0.00000 -0.00000 -0.00000 0.00000 104 4PY -0.00000 0.00000 0.00000 0.00001 0.00001 105 4PZ 0.00000 -0.00000 0.00000 0.00000 0.00001 106 8 H 1S -0.00000 -0.00000 0.00000 0.00000 -0.00000 107 2S -0.00000 -0.00000 0.00000 0.00001 -0.00003 108 3S -0.00000 -0.00001 -0.00000 0.00001 -0.00004 109 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 4PY -0.00000 0.00000 -0.00000 0.00000 -0.00000 111 4PZ -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 81 82 83 84 85 81 7D-2 0.00097 82 4 H 1S 0.00000 0.08071 83 2S 0.00000 0.07945 0.15728 84 3S 0.00000 0.00409 0.01237 0.00353 85 4PX -0.00020 0.00000 0.00000 0.00000 0.00021 86 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00000 88 5 H 1S -0.00000 -0.00001 -0.00070 -0.00077 -0.00000 89 2S -0.00000 -0.00071 -0.00544 -0.00288 -0.00000 90 3S -0.00000 -0.00119 -0.00452 -0.00077 -0.00000 91 4PX -0.00000 0.00000 0.00000 0.00000 0.00000 92 4PY 0.00000 0.00002 0.00025 0.00005 0.00000 93 4PZ -0.00000 -0.00001 -0.00015 -0.00012 -0.00000 94 6 H 1S -0.00000 -0.00000 -0.00003 -0.00012 -0.00000 95 2S -0.00000 -0.00003 -0.00052 -0.00053 -0.00000 96 3S -0.00000 -0.00017 -0.00082 -0.00015 -0.00000 97 4PX 0.00002 -0.00000 -0.00000 -0.00000 0.00000 98 4PY 0.00000 -0.00000 -0.00001 -0.00003 -0.00000 99 4PZ -0.00000 -0.00000 -0.00001 -0.00002 -0.00000 100 7 H 1S -0.00000 0.00000 0.00000 0.00001 -0.00000 101 2S -0.00000 0.00000 0.00000 0.00008 -0.00000 102 3S -0.00000 -0.00001 -0.00004 0.00002 -0.00000 103 4PX 0.00001 0.00000 0.00000 0.00000 0.00000 104 4PY -0.00000 0.00000 0.00000 0.00000 -0.00000 105 4PZ -0.00000 0.00000 0.00000 0.00000 -0.00000 106 8 H 1S 0.00000 -0.00000 -0.00000 -0.00000 0.00000 107 2S 0.00000 -0.00000 -0.00000 -0.00003 0.00000 108 3S -0.00000 -0.00000 -0.00003 -0.00009 -0.00000 109 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 4PY -0.00000 0.00000 0.00000 -0.00000 -0.00000 111 4PZ -0.00000 0.00000 0.00000 0.00000 -0.00000 86 87 88 89 90 86 4PY 0.00179 87 4PZ -0.00000 0.00053 88 5 H 1S -0.00001 0.00002 0.08099 89 2S -0.00020 0.00026 0.08073 0.16191 90 3S -0.00012 -0.00001 0.00521 0.01619 0.00559 91 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4PY 0.00001 0.00001 0.00000 0.00000 0.00000 93 4PZ -0.00000 0.00003 0.00000 0.00000 0.00000 94 6 H 1S -0.00000 -0.00000 0.00000 0.00000 0.00018 95 2S -0.00003 -0.00000 0.00000 0.00008 0.00102 96 3S -0.00005 -0.00001 0.00013 0.00069 0.00081 97 4PX -0.00000 0.00000 -0.00000 -0.00000 -0.00000 98 4PY 0.00000 0.00000 -0.00000 -0.00000 -0.00000 99 4PZ -0.00000 0.00000 0.00000 0.00000 0.00004 100 7 H 1S -0.00000 -0.00000 -0.00000 -0.00001 0.00024 101 2S -0.00000 -0.00000 -0.00001 -0.00009 0.00103 102 3S -0.00000 0.00000 0.00024 0.00103 0.00130 103 4PX -0.00000 0.00000 0.00000 0.00000 0.00000 104 4PY -0.00000 0.00000 0.00000 0.00001 0.00000 105 4PZ -0.00000 -0.00000 -0.00000 -0.00000 0.00000 106 8 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 107 2S 0.00000 0.00000 0.00000 0.00000 -0.00004 108 3S -0.00000 0.00000 0.00001 0.00008 0.00002 109 4PX -0.00000 0.00000 0.00000 0.00000 0.00000 110 4PY 0.00000 0.00000 -0.00000 -0.00000 -0.00000 111 4PZ -0.00000 -0.00000 -0.00000 -0.00000 0.00000 91 92 93 94 95 91 4PX 0.00023 92 4PY 0.00000 0.00023 93 4PZ 0.00000 0.00000 0.00213 94 6 H 1S -0.00000 -0.00000 0.00000 0.08155 95 2S -0.00000 -0.00000 0.00000 0.08282 0.16882 96 3S -0.00000 -0.00000 0.00002 0.00561 0.01738 97 4PX 0.00000 -0.00000 -0.00000 0.00000 0.00000 98 4PY -0.00000 0.00000 -0.00000 0.00000 0.00000 99 4PZ -0.00000 -0.00000 -0.00000 0.00000 0.00000 100 7 H 1S 0.00000 0.00000 -0.00000 0.00000 0.00000 101 2S 0.00000 0.00001 -0.00000 0.00000 0.00008 102 3S 0.00000 0.00000 0.00000 0.00018 0.00102 103 4PX 0.00000 -0.00000 0.00000 0.00000 0.00000 104 4PY -0.00000 -0.00000 0.00000 -0.00000 -0.00000 105 4PZ -0.00000 -0.00000 -0.00000 0.00000 0.00000 106 8 H 1S 0.00000 0.00000 0.00000 -0.00000 -0.00003 107 2S 0.00000 0.00000 0.00000 -0.00003 -0.00052 108 3S 0.00000 0.00000 0.00000 -0.00012 -0.00053 109 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 4PY 0.00000 -0.00000 -0.00000 -0.00000 -0.00003 111 4PZ 0.00000 0.00000 -0.00000 -0.00000 -0.00000 96 97 98 99 100 96 3S 0.00513 97 4PX 0.00000 0.00040 98 4PY 0.00000 0.00000 0.00015 99 4PZ 0.00000 0.00000 0.00000 0.00217 100 7 H 1S 0.00013 0.00000 -0.00000 0.00000 0.08099 101 2S 0.00069 0.00000 -0.00000 0.00000 0.08073 102 3S 0.00081 0.00000 -0.00000 0.00004 0.00521 103 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 4PY -0.00000 0.00000 0.00000 -0.00000 0.00000 105 4PZ 0.00002 0.00000 -0.00000 -0.00000 0.00000 106 8 H 1S -0.00017 0.00000 -0.00000 -0.00000 -0.00001 107 2S -0.00082 0.00000 -0.00001 -0.00001 -0.00070 108 3S -0.00015 0.00000 -0.00003 -0.00002 -0.00077 109 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 4PY -0.00005 0.00000 0.00000 -0.00000 -0.00001 111 4PZ -0.00001 0.00000 0.00000 0.00000 0.00002 101 102 103 104 105 101 2S 0.16191 102 3S 0.01619 0.00559 103 4PX 0.00000 0.00000 0.00023 104 4PY 0.00000 0.00000 0.00000 0.00023 105 4PZ 0.00000 0.00000 0.00000 -0.00000 0.00213 106 8 H 1S -0.00071 -0.00119 0.00000 0.00002 -0.00001 107 2S -0.00544 -0.00452 0.00000 0.00025 -0.00015 108 3S -0.00288 -0.00077 0.00000 0.00005 -0.00012 109 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 4PY -0.00020 -0.00012 0.00000 0.00001 -0.00000 111 4PZ 0.00026 -0.00001 0.00000 0.00001 0.00003 106 107 108 109 110 106 8 H 1S 0.08071 107 2S 0.07945 0.15728 108 3S 0.00409 0.01237 0.00353 109 4PX 0.00000 0.00000 0.00000 0.00021 110 4PY 0.00000 0.00000 0.00000 0.00000 0.00179 111 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 111 4PZ 0.00053 Gross orbital populations: 1 1 1 C 1S 1.10372 2 2S 0.88495 3 2PX 0.09099 4 2PY 0.26313 5 2PZ 0.25779 6 3S 0.83138 7 3PX 0.23069 8 3PY 0.55843 9 3PZ 0.54460 10 4S 0.48708 11 4PX 0.19551 12 4PY 0.20993 13 4PZ 0.25723 14 5S 0.06690 15 5PX 0.00415 16 5PY 0.02594 17 5PZ 0.00921 18 6D 0 0.00349 19 6D+1 0.00031 20 6D-1 0.00439 21 6D+2 0.00248 22 6D-2 0.00120 23 7D 0 0.01099 24 7D+1 0.00245 25 7D-1 0.00668 26 7D+2 0.00623 27 7D-2 0.01258 28 2 C 1S 1.10322 29 2S 0.88541 30 2PX 0.16611 31 2PY 0.24243 32 2PZ 0.24858 33 3S 0.78120 34 3PX 0.41981 35 3PY 0.52516 36 3PZ 0.53272 37 4S 0.39333 38 4PX 0.31078 39 4PY 0.12432 40 4PZ 0.21247 41 5S -0.18800 42 5PX 0.00207 43 5PY 0.02569 44 5PZ -0.01457 45 6D 0 0.00407 46 6D+1 0.00105 47 6D-1 0.00671 48 6D+2 0.00328 49 6D-2 -0.00000 50 7D 0 0.01636 51 7D+1 0.00808 52 7D-1 0.01359 53 7D+2 0.01062 54 7D-2 0.00000 55 3 C 1S 1.10372 56 2S 0.88495 57 2PX 0.09099 58 2PY 0.26313 59 2PZ 0.25779 60 3S 0.83138 61 3PX 0.23069 62 3PY 0.55843 63 3PZ 0.54460 64 4S 0.48708 65 4PX 0.19551 66 4PY 0.20993 67 4PZ 0.25723 68 5S 0.06690 69 5PX 0.00415 70 5PY 0.02594 71 5PZ 0.00921 72 6D 0 0.00349 73 6D+1 0.00031 74 6D-1 0.00439 75 6D+2 0.00248 76 6D-2 0.00120 77 7D 0 0.01099 78 7D+1 0.00245 79 7D-1 0.00668 80 7D+2 0.00623 81 7D-2 0.01258 82 4 H 1S 0.27164 83 2S 0.47742 84 3S 0.01388 85 4PX 0.00269 86 4PY 0.01727 87 4PZ 0.00680 88 5 H 1S 0.27264 89 2S 0.48444 90 3S 0.02287 91 4PX 0.00296 92 4PY 0.00386 93 4PZ 0.02036 94 6 H 1S 0.27398 95 2S 0.49898 96 3S 0.02563 97 4PX 0.00506 98 4PY 0.00295 99 4PZ 0.02041 100 7 H 1S 0.27264 101 2S 0.48444 102 3S 0.02287 103 4PX 0.00296 104 4PY 0.00386 105 4PZ 0.02036 106 8 H 1S 0.27164 107 2S 0.47742 108 3S 0.01388 109 4PX 0.00269 110 4PY 0.01727 111 4PZ 0.00680 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.785087 0.429725 0.086379 0.011628 0.001658 -0.029090 2 C 0.429725 4.690533 0.429725 -0.033531 -0.031458 0.414474 3 C 0.086379 0.429725 4.785087 0.395298 0.391745 -0.029090 4 H 0.011628 -0.033531 0.395298 0.435870 -0.016954 -0.002535 5 H 0.001658 -0.031458 0.391745 -0.016954 0.455332 0.002969 6 H -0.029090 0.414474 -0.029090 -0.002535 0.002969 0.469851 7 H 0.391745 -0.031458 0.001658 0.000073 0.003768 0.002969 8 H 0.395298 -0.033531 0.011628 -0.000163 0.000073 -0.002535 7 8 1 C 0.391745 0.395298 2 C -0.031458 -0.033531 3 C 0.001658 0.011628 4 H 0.000073 -0.000163 5 H 0.003768 0.000073 6 H 0.002969 -0.002535 7 H 0.455332 -0.016954 8 H -0.016954 0.435870 Mulliken charges: 1 1 C -0.072431 2 C 0.165519 3 C -0.072431 4 H 0.210313 5 H 0.192866 6 H 0.172985 7 H 0.192866 8 H 0.210313 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.330748 2 C 0.338504 3 C 0.330748 Electronic spatial extent (au): = 159.1985 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.5516 Tot= 0.5516 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.9665 YY= -5.9759 ZZ= -12.8366 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7068 YY= 6.2838 ZZ= -0.5769 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.2107 XYY= 0.0000 XXY= 0.0000 XXZ= -0.3707 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.2691 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -17.9247 YYYY= -95.9174 ZZZZ= -35.2706 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -25.9168 XXZZ= -11.5038 YYZZ= -26.7499 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 6.544616560263D+01 E-N=-3.958373820170D+02 KE= 1.164660482227D+02 Symmetry A1 KE= 7.416168652105D+01 Symmetry A2 KE= 6.661680099172D-23 Symmetry B1 KE= 2.113579774460D+00 Symmetry B2 KE= 4.019078192722D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -10.487215 15.957023 2 (B2)--O -10.487206 15.957153 3 (A1)--O -10.441254 15.952554 4 (A1)--O -1.077502 1.572776 5 (B2)--O -0.946755 1.552594 6 (A1)--O -0.821832 1.317784 7 (A1)--O -0.750321 1.072683 8 (B2)--O -0.710882 1.285873 9 (B2)--O -0.649203 1.299771 10 (A1)--O -0.630284 1.208022 11 (B1)--O -0.579274 1.056790 12 (A2)--V -0.386780 1.240317 13 (B1)--V -0.218394 1.297737 14 (A1)--V -0.158539 0.477170 15 (A1)--V -0.142115 0.516349 16 (B2)--V -0.130670 0.479342 17 (A1)--V -0.099663 0.486642 18 (B1)--V -0.097906 0.310383 19 (A1)--V -0.092102 0.419430 20 (B2)--V -0.085547 0.418239 21 (B2)--V -0.057742 0.504160 22 (A2)--V -0.052039 0.309084 23 (A1)--V -0.049819 0.428978 24 (B1)--V -0.032439 0.416263 25 (A1)--V -0.013304 0.668818 26 (B2)--V -0.008712 0.468821 27 (B2)--V 0.028399 0.583934 28 (A1)--V 0.037696 0.457275 29 (A1)--V 0.052677 1.162222 30 (B2)--V 0.057040 0.791881 31 (A1)--V 0.110353 0.861160 32 (B2)--V 0.119516 1.167449 33 (A1)--V 0.188339 0.895921 34 (B2)--V 0.215314 0.851715 35 (A1)--V 0.259127 1.232404 36 (B1)--V 0.264924 1.030565 37 (A1)--V 0.282507 1.521910 38 (B2)--V 0.289916 1.267811 39 (B1)--V 0.299269 1.302131 40 (A2)--V 0.333784 1.284113 41 (A2)--V 0.368930 1.216788 42 (A1)--V 0.369017 1.338917 43 (B1)--V 0.388334 1.510561 44 (B2)--V 0.409891 1.716125 45 (B2)--V 0.440321 1.762941 46 (A1)--V 0.458139 1.901853 47 (A1)--V 0.506074 1.985292 48 (A1)--V 0.527556 1.546090 49 (B1)--V 0.536278 1.417939 50 (A2)--V 0.543112 1.451658 51 (B2)--V 0.546839 1.342789 52 (B2)--V 0.572019 2.097899 53 (A1)--V 0.574657 1.868516 54 (A1)--V 0.704295 1.588058 55 (B2)--V 0.784437 1.571429 56 (A1)--V 0.815054 1.759766 57 (B1)--V 0.888067 1.681967 58 (B2)--V 0.915043 1.819712 59 (A2)--V 0.971454 1.758897 60 (A1)--V 1.028215 2.117333 61 (A1)--V 1.058385 2.608803 62 (B2)--V 1.119639 2.341606 63 (B2)--V 1.157108 2.619248 64 (A1)--V 1.193380 2.390508 65 (B1)--V 1.409052 2.274755 66 (B1)--V 1.462809 2.373435 67 (A2)--V 1.477379 2.375396 68 (B2)--V 1.533351 2.576486 69 (A1)--V 1.672153 3.126029 70 (A2)--V 1.680228 2.591607 71 (B1)--V 1.836160 2.811307 72 (B2)--V 1.865495 3.373978 73 (A1)--V 1.900435 3.605389 74 (B2)--V 1.947511 3.525647 75 (A1)--V 1.963436 3.551195 76 (A1)--V 2.164091 3.819437 77 (B2)--V 2.212852 4.007030 78 (A1)--V 2.231205 4.001707 79 (B2)--V 2.328382 3.684940 80 (B1)--V 2.432996 6.181663 81 (A1)--V 2.439330 3.903395 82 (A2)--V 2.526234 6.258170 83 (A1)--V 2.537763 4.300159 84 (B2)--V 2.552620 4.364708 85 (B2)--V 2.559789 4.370788 86 (B1)--V 2.617550 6.290650 87 (A1)--V 2.690478 4.477890 88 (B2)--V 2.813965 5.050183 89 (A2)--V 2.836757 4.719752 90 (A1)--V 2.886486 4.867770 91 (B1)--V 2.887753 4.873563 92 (B2)--V 2.918122 6.100373 93 (B1)--V 2.991964 4.939515 94 (A2)--V 3.029692 4.958777 95 (A1)--V 3.106551 6.505805 96 (B2)--V 3.187646 5.992218 97 (A1)--V 3.221945 6.445545 98 (B1)--V 3.290351 5.306465 99 (A1)--V 3.293827 5.838350 100 (B2)--V 3.340594 6.079044 101 (A2)--V 3.354393 5.391045 102 (A1)--V 3.491495 5.723441 103 (B2)--V 3.509891 5.757315 104 (A1)--V 3.590682 5.813759 105 (A1)--V 3.857235 6.313776 106 (B2)--V 3.866679 6.168045 107 (A1)--V 4.304923 6.907834 108 (B2)--V 4.688592 7.619355 109 (A1)--V 23.516717 60.323707 110 (B2)--V 23.634082 60.348018 111 (A1)--V 23.742184 60.344231 Total kinetic energy from orbitals= 1.164660482227D+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: C3H5(+1) C2v Storage needed: 37527 in NPA, 49708 in NBO (********** available) GSVD: LWork= 4887 too small for GESVD, short by 9450 words or 9450 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99930 -10.34947 2 C 1 S Val( 2S) 1.12121 -0.54370 3 C 1 S Ryd( 4S) 0.00177 0.42376 4 C 1 S Ryd( 3S) 0.00013 0.40024 5 C 1 S Ryd( 5S) 0.00000 22.65377 6 C 1 px Val( 2p) 0.50107 -0.37723 7 C 1 px Ryd( 3p) 0.00012 0.25589 8 C 1 px Ryd( 4p) 0.00001 0.68482 9 C 1 px Ryd( 5p) 0.00000 1.84635 10 C 1 py Val( 2p) 1.11625 -0.32063 11 C 1 py Ryd( 3p) 0.00341 0.41768 12 C 1 py Ryd( 4p) 0.00026 0.60823 13 C 1 py Ryd( 5p) 0.00006 2.76356 14 C 1 pz Val( 2p) 1.15732 -0.31780 15 C 1 pz Ryd( 3p) 0.00275 0.54478 16 C 1 pz Ryd( 4p) 0.00015 0.56493 17 C 1 pz Ryd( 5p) 0.00006 2.61941 18 C 1 dxy Ryd( 3d) 0.00081 1.17035 19 C 1 dxy Ryd( 4d) 0.00001 2.47995 20 C 1 dxz Ryd( 3d) 0.00003 1.05334 21 C 1 dxz Ryd( 4d) 0.00001 2.42648 22 C 1 dyz Ryd( 3d) 0.00237 1.65477 23 C 1 dyz Ryd( 4d) 0.00008 2.81336 24 C 1 dx2y2 Ryd( 3d) 0.00125 1.53618 25 C 1 dx2y2 Ryd( 4d) 0.00006 2.76452 26 C 1 dz2 Ryd( 3d) 0.00127 1.50910 27 C 1 dz2 Ryd( 4d) 0.00020 2.72357 28 C 2 S Cor( 1S) 1.99928 -10.30461 29 C 2 S Val( 2S) 1.02099 -0.47962 30 C 2 S Ryd( 3S) 0.00315 0.51266 31 C 2 S Ryd( 4S) 0.00014 1.12236 32 C 2 S Ryd( 5S) 0.00000 21.70105 33 C 2 px Val( 2p) 0.99391 -0.37436 34 C 2 px Ryd( 3p) 0.00045 0.31305 35 C 2 px Ryd( 5p) 0.00002 1.39119 36 C 2 px Ryd( 4p) 0.00002 1.15983 37 C 2 py Val( 2p) 1.07781 -0.34372 38 C 2 py Ryd( 3p) 0.00531 0.56215 39 C 2 py Ryd( 4p) 0.00040 1.47922 40 C 2 py Ryd( 5p) 0.00006 1.74207 41 C 2 pz Val( 2p) 1.22233 -0.33841 42 C 2 pz Ryd( 3p) 0.00470 0.74277 43 C 2 pz Ryd( 4p) 0.00029 1.29452 44 C 2 pz Ryd( 5p) 0.00007 1.89100 45 C 2 dxy Ryd( 3d) 0.00000 1.44344 46 C 2 dxy Ryd( 4d) 0.00000 2.45468 47 C 2 dxz Ryd( 3d) 0.00087 1.31576 48 C 2 dxz Ryd( 4d) 0.00002 2.37974 49 C 2 dyz Ryd( 3d) 0.00119 2.02722 50 C 2 dyz Ryd( 4d) 0.00034 2.85267 51 C 2 dx2y2 Ryd( 3d) 0.00098 1.82109 52 C 2 dx2y2 Ryd( 4d) 0.00014 2.74483 53 C 2 dz2 Ryd( 3d) 0.00074 1.74514 54 C 2 dz2 Ryd( 4d) 0.00068 2.78264 55 C 3 S Cor( 1S) 1.99930 -10.34947 56 C 3 S Val( 2S) 1.12121 -0.54370 57 C 3 S Ryd( 4S) 0.00177 0.42376 58 C 3 S Ryd( 3S) 0.00013 0.40024 59 C 3 S Ryd( 5S) 0.00000 22.65377 60 C 3 px Val( 2p) 0.50107 -0.37723 61 C 3 px Ryd( 3p) 0.00012 0.25589 62 C 3 px Ryd( 4p) 0.00001 0.68482 63 C 3 px Ryd( 5p) 0.00000 1.84635 64 C 3 py Val( 2p) 1.11625 -0.32063 65 C 3 py Ryd( 3p) 0.00341 0.41768 66 C 3 py Ryd( 4p) 0.00026 0.60823 67 C 3 py Ryd( 5p) 0.00006 2.76356 68 C 3 pz Val( 2p) 1.15732 -0.31780 69 C 3 pz Ryd( 3p) 0.00275 0.54478 70 C 3 pz Ryd( 4p) 0.00015 0.56493 71 C 3 pz Ryd( 5p) 0.00006 2.61941 72 C 3 dxy Ryd( 3d) 0.00081 1.17035 73 C 3 dxy Ryd( 4d) 0.00001 2.47995 74 C 3 dxz Ryd( 3d) 0.00003 1.05334 75 C 3 dxz Ryd( 4d) 0.00001 2.42648 76 C 3 dyz Ryd( 3d) 0.00237 1.65477 77 C 3 dyz Ryd( 4d) 0.00008 2.81336 78 C 3 dx2y2 Ryd( 3d) 0.00125 1.53618 79 C 3 dx2y2 Ryd( 4d) 0.00006 2.76452 80 C 3 dz2 Ryd( 3d) 0.00127 1.50910 81 C 3 dz2 Ryd( 4d) 0.00020 2.72357 82 H 4 S Val( 1S) 0.76816 -0.19909 83 H 4 S Ryd( 2S) 0.00026 0.79675 84 H 4 S Ryd( 3S) 0.00010 1.51877 85 H 4 px Ryd( 2p) 0.00012 1.56080 86 H 4 py Ryd( 2p) 0.00026 2.50820 87 H 4 pz Ryd( 2p) 0.00017 2.15289 88 H 5 S Val( 1S) 0.78328 -0.21392 89 H 5 S Ryd( 2S) 0.00084 0.56046 90 H 5 S Ryd( 3S) 0.00010 1.74247 91 H 5 px Ryd( 2p) 0.00009 1.56431 92 H 5 py Ryd( 2p) 0.00010 2.04596 93 H 5 pz Ryd( 2p) 0.00038 2.58714 94 H 6 S Val( 1S) 0.73716 -0.16630 95 H 6 S Ryd( 2S) 0.00059 0.67783 96 H 6 S Ryd( 3S) 0.00012 1.70472 97 H 6 px Ryd( 2p) 0.00016 1.64721 98 H 6 py Ryd( 2p) 0.00006 2.19757 99 H 6 pz Ryd( 2p) 0.00038 2.65018 100 H 7 S Val( 1S) 0.78328 -0.21392 101 H 7 S Ryd( 2S) 0.00084 0.56046 102 H 7 S Ryd( 3S) 0.00010 1.74247 103 H 7 px Ryd( 2p) 0.00009 1.56431 104 H 7 py Ryd( 2p) 0.00010 2.04596 105 H 7 pz Ryd( 2p) 0.00038 2.58714 106 H 8 S Val( 1S) 0.76816 -0.19909 107 H 8 S Ryd( 2S) 0.00026 0.79675 108 H 8 S Ryd( 3S) 0.00010 1.51877 109 H 8 px Ryd( 2p) 0.00012 1.56080 110 H 8 py Ryd( 2p) 0.00026 2.50820 111 H 8 pz Ryd( 2p) 0.00017 2.15289 WARNING: Population inversion found on atom C 1 Population inversion found on atom C 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 0.09003 1.99930 3.89585 0.01482 5.90997 C 2 -0.33389 1.99928 4.31504 0.01957 6.33389 C 3 0.09003 1.99930 3.89585 0.01482 5.90997 H 4 0.23094 0.00000 0.76816 0.00090 0.76906 H 5 0.21521 0.00000 0.78328 0.00151 0.78479 H 6 0.26153 0.00000 0.73716 0.00131 0.73847 H 7 0.21521 0.00000 0.78328 0.00151 0.78479 H 8 0.23094 0.00000 0.76816 0.00090 0.76906 ======================================================================= * Total * 1.00000 5.99788 15.94678 0.05534 22.00000 Natural Population -------------------------------------------------------- Core 5.99788 ( 99.9646% of 6) Valence 15.94678 ( 99.6674% of 16) Natural Minimal Basis 21.94466 ( 99.7484% of 22) Natural Rydberg Basis 0.05534 ( 0.2516% of 22) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.12)2p( 2.77)3p( 0.01)3d( 0.01) C 2 [core]2S( 1.02)2p( 3.29)3p( 0.01) C 3 [core]2S( 1.12)2p( 2.77)3p( 0.01)3d( 0.01) H 4 1S( 0.77) H 5 1S( 0.78) H 6 1S( 0.74) H 7 1S( 0.78) H 8 1S( 0.77) 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 20.90579 1.09421 3 7 0 1 1 2 0.52 2(2) 1.90 20.90579 1.09421 3 7 0 1 1 2 0.52 3(1) 1.80 20.90579 1.09421 3 7 0 1 1 2 0.52 4(2) 1.80 20.90579 1.09421 3 7 0 1 1 2 0.52 5(1) 1.70 20.90579 1.09421 3 7 0 1 1 2 0.52 6(2) 1.70 20.90579 1.09421 3 7 0 1 1 2 0.52 7(1) 1.60 20.90579 1.09421 3 7 0 1 1 2 0.52 8(2) 1.60 20.90579 1.09421 3 7 0 1 1 2 0.52 9(1) 1.50 20.90579 1.09421 3 7 0 1 1 2 0.52 10(2) 1.50 20.90579 1.09421 3 7 0 1 1 2 0.52 11(1) 1.90 20.90579 1.09421 3 7 0 1 1 2 0.52 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 5.99788 ( 99.965% of 6) Valence Lewis 14.90791 ( 93.174% of 16) ================== ============================ Total Lewis 20.90579 ( 95.026% of 22) ----------------------------------------------------- Valence non-Lewis 1.06735 ( 4.852% of 22) Rydberg non-Lewis 0.02686 ( 0.122% of 22) ================== ============================ Total non-Lewis 1.09421 ( 4.974% of 22) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99209) BD ( 1) C 1 - C 2 ( 48.31%) 0.6951* C 1 s( 38.64%)p 1.58( 61.17%)d 0.00( 0.19%) 0.0001 0.6210 -0.0273 0.0017 0.0005 0.0000 0.0000 0.0000 0.0000 -0.6685 0.0166 0.0116 0.0031 0.4049 -0.0213 -0.0052 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0304 -0.0031 -0.0301 0.0011 -0.0017 -0.0028 ( 51.69%) 0.7189* C 2 s( 34.62%)p 1.89( 65.28%)d 0.00( 0.10%) 0.0000 0.5881 -0.0196 0.0016 -0.0002 0.0000 0.0000 0.0000 0.0000 0.7059 -0.0335 0.0034 -0.0033 -0.3912 -0.0129 -0.0062 0.0027 0.0000 0.0000 0.0000 0.0000 -0.0216 -0.0071 -0.0213 0.0005 0.0041 -0.0050 2. (1.98735) BD ( 1) C 1 - H 7 ( 60.79%) 0.7797* C 1 s( 30.75%)p 2.25( 69.13%)d 0.00( 0.11%) 0.0002 -0.5543 -0.0154 0.0026 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0101 0.0267 -0.0033 0.0008 0.8310 0.0043 0.0022 0.0005 0.0000 0.0000 0.0000 0.0000 -0.0101 0.0034 -0.0005 -0.0019 -0.0315 -0.0041 ( 39.21%) 0.6262* H 7 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0020 0.0002 0.0000 -0.0001 -0.0198 3. (1.98793) BD ( 1) C 1 - H 8 ( 61.50%) 0.7842* C 1 s( 30.59%)p 2.27( 69.30%)d 0.00( 0.12%) -0.0002 0.5530 0.0077 0.0011 -0.0003 0.0000 0.0000 0.0000 0.0000 0.7413 0.0019 0.0047 0.0005 0.3782 0.0194 0.0003 0.0017 0.0000 0.0000 0.0000 0.0000 0.0296 0.0007 -0.0165 -0.0024 -0.0006 -0.0031 ( 38.50%) 0.6205* H 8 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0001 -0.0002 0.0000 -0.0164 -0.0100 4. (1.99209) BD ( 1) C 2 - C 3 ( 51.69%) 0.7189* C 2 s( 34.62%)p 1.89( 65.28%)d 0.00( 0.10%) 0.0000 0.5881 -0.0196 0.0016 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.7059 0.0335 -0.0034 0.0033 -0.3912 -0.0129 -0.0062 0.0027 0.0000 0.0000 0.0000 0.0000 0.0216 0.0071 -0.0213 0.0005 0.0041 -0.0050 ( 48.31%) 0.6951* C 3 s( 38.64%)p 1.58( 61.17%)d 0.00( 0.19%) 0.0001 0.6210 -0.0273 0.0017 0.0005 0.0000 0.0000 0.0000 0.0000 0.6685 -0.0166 -0.0116 -0.0031 0.4049 -0.0213 -0.0052 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0304 0.0031 -0.0301 0.0011 -0.0017 -0.0028 5. (1.97790) BD ( 1) C 2 - H 6 ( 63.38%) 0.7961* C 2 s( 30.86%)p 2.24( 69.08%)d 0.00( 0.06%) -0.0002 0.5544 0.0344 -0.0024 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.8308 0.0229 -0.0038 0.0033 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0058 -0.0014 0.0232 0.0045 ( 36.62%) 0.6052* H 6 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0016 0.0009 0.0000 -0.0000 -0.0199 6. (1.98793) BD ( 1) C 3 - H 4 ( 61.50%) 0.7842* C 3 s( 30.59%)p 2.27( 69.30%)d 0.00( 0.12%) -0.0002 0.5530 0.0077 0.0011 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.7413 -0.0019 -0.0047 -0.0005 0.3782 0.0194 0.0003 0.0017 0.0000 0.0000 0.0000 0.0000 -0.0296 -0.0007 -0.0165 -0.0024 -0.0006 -0.0031 ( 38.50%) 0.6205* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0001 -0.0002 0.0000 0.0164 -0.0100 7. (1.98735) BD ( 1) C 3 - H 5 ( 60.79%) 0.7797* C 3 s( 30.75%)p 2.25( 69.13%)d 0.00( 0.11%) 0.0002 -0.5543 -0.0154 0.0026 0.0002 0.0000 0.0000 0.0000 0.0000 0.0101 -0.0267 0.0033 -0.0008 0.8310 0.0043 0.0022 0.0005 0.0000 0.0000 0.0000 0.0000 0.0101 -0.0034 -0.0005 -0.0019 -0.0315 -0.0041 ( 39.21%) 0.6262* H 5 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0020 0.0002 0.0000 0.0001 -0.0198 8. (1.99930) CR ( 1) C 1 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 0.0003 -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 9. (1.99928) 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 0.0000 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 10. (1.99930) CR ( 1) C 3 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 -0.0003 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 11. (0.50206) LP*( 1) C 1 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9990 0.0158 0.0039 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0401 0.0047 0.0081 0.0052 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (0.99528) LP ( 1) C 2 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 0.0214 -0.0040 0.0039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0295 0.0049 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (0.50206) LP*( 1) C 3 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9990 0.0158 0.0039 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0401 -0.0047 0.0081 0.0052 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (0.00471) RY*( 1) C 1 s( 11.99%)p 7.02( 84.20%)d 0.32( 3.81%) -0.0000 -0.0017 0.3459 -0.0122 0.0121 -0.0000 -0.0000 -0.0000 -0.0000 0.0032 -0.7036 -0.0153 -0.0140 0.0311 -0.5749 0.1215 0.0182 -0.0000 -0.0000 -0.0000 -0.0000 -0.0635 -0.0550 0.0454 0.0620 0.0037 0.1584 15. (0.00081) RY*( 2) C 1 s( 29.01%)p 2.25( 65.18%)d 0.20( 5.81%) -0.0000 0.0076 0.4717 0.2593 -0.0192 0.0000 0.0000 0.0000 0.0000 -0.0273 -0.2715 -0.2714 0.1781 0.0138 0.6499 0.0589 -0.2142 0.0000 0.0000 0.0000 0.0000 -0.1414 0.1478 -0.0485 0.0565 -0.0327 0.0980 16. (0.00032) RY*( 3) C 1 s( 4.25%)p 3.28( 13.92%)d19.26( 81.84%) -0.0000 -0.0005 0.0284 0.2033 0.0190 0.0000 0.0000 0.0000 0.0000 -0.0257 -0.0172 -0.2083 -0.1424 -0.0063 0.0366 -0.1862 0.1962 0.0000 0.0000 0.0000 0.0000 0.6306 -0.2991 -0.2365 0.1823 -0.4218 0.2533 17. (0.00020) RY*( 4) C 1 s( 18.50%)p 2.20( 40.63%)d 2.21( 40.87%) 0.0000 -0.0030 -0.0413 0.4274 -0.0246 -0.0000 -0.0000 -0.0000 -0.0000 0.0329 0.3839 -0.2089 0.0905 -0.0239 -0.3446 0.2737 -0.1082 -0.0000 -0.0000 -0.0000 -0.0000 -0.3830 0.0813 -0.3466 0.2256 -0.1243 0.2626 18. (0.00009) RY*( 5) C 1 s( 24.32%)p 2.03( 49.43%)d 1.08( 26.25%) 19. (0.00002) RY*( 6) C 1 s( 6.23%)p 4.34( 27.02%)d10.71( 66.75%) 20. (0.00000) RY*( 7) C 1 s( 98.23%)p 0.01( 1.29%)d 0.00( 0.48%) 21. (0.00000) RY*( 8) C 1 s( 29.52%)p 1.83( 53.93%)d 0.56( 16.55%) 22. (0.00000) RY*( 9) C 1 s( 1.96%)p48.89( 95.79%)d 1.15( 2.25%) 23. (0.00000) RY*(10) C 1 s( 53.13%)p 0.26( 13.98%)d 0.62( 32.88%) 24. (0.00000) RY*(11) C 1 s( 3.76%)p 6.13( 23.07%)d19.45( 73.17%) 25. (0.00000) RY*(12) C 1 s( 1.09%)p88.17( 95.84%)d 2.83( 3.08%) 26. (0.00000) RY*(13) C 1 s( 0.00%)p 1.00( 0.16%)d99.99( 99.84%) 27. (0.00000) RY*(14) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 28. (0.00000) RY*(15) C 1 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 29. (0.00000) RY*(16) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 30. (0.00000) RY*(17) C 1 s( 0.00%)p 1.00(100.00%) 31. (0.00000) RY*(18) C 1 s( 11.43%)p 0.82( 9.32%)d 6.93( 79.25%) 32. (0.00000) RY*(19) C 1 s( 0.00%)p 1.00(100.00%) 33. (0.00000) RY*(20) C 1 s( 0.67%)p29.71( 19.93%)d99.99( 79.40%) 34. (0.00000) RY*(21) C 1 s( 0.00%)p 1.00(100.00%) 35. (0.00000) RY*(22) C 1 s( 5.92%)p 1.16( 6.87%)d14.73( 87.21%) 36. (0.00496) RY*( 1) C 2 s( 3.25%)p25.22( 81.91%)d 4.57( 14.84%) -0.0000 0.0067 0.1793 -0.0168 -0.0040 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0364 0.8883 0.1689 0.0144 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0187 0.1604 -0.0371 0.3477 37. (0.00311) RY*( 2) C 2 s( 0.00%)p 1.00( 96.74%)d 0.03( 3.26%) -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0415 0.9628 -0.1629 -0.1103 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.1668 0.0694 -0.0000 0.0000 0.0000 0.0000 38. (0.00107) RY*( 3) C 2 s( 77.17%)p 0.23( 17.56%)d 0.07( 5.27%) -0.0000 0.0061 0.8496 0.2223 -0.0194 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0275 -0.2908 0.2320 0.1910 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0281 -0.0136 -0.1316 0.1855 39. (0.00058) RY*( 4) C 2 s( 0.00%)p 1.00( 56.39%)d 0.77( 43.61%) -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0051 0.1929 0.7212 -0.0803 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.2018 -0.6288 -0.0000 -0.0000 0.0000 -0.0000 40. (0.00011) RY*( 5) C 2 s( 77.87%)p 0.03( 2.50%)d 0.25( 19.63%) 0.0000 -0.0071 -0.2585 0.8411 0.0665 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0230 0.0789 0.1291 0.0396 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4145 -0.0566 -0.1355 -0.0548 41. (0.00007) RY*( 6) C 2 s( 0.00%)p 1.00( 2.42%)d40.28( 97.58%) 42. (0.00000) RY*( 7) C 2 s( 99.91%)p 0.00( 0.01%)d 0.00( 0.09%) 43. (0.00000) RY*( 8) C 2 s( 0.00%)p 1.00(100.00%) 44. (0.00000) RY*( 9) C 2 s( 0.00%)p 1.00( 99.26%)d 0.01( 0.74%) 45. (0.00000) RY*(10) C 2 s( 0.00%)p 1.00(100.00%) 46. (0.00000) RY*(11) C 2 s( 6.64%)p13.45( 89.29%)d 0.61( 4.08%) 47. (0.00000) RY*(12) C 2 s( 2.46%)p39.36( 96.65%)d 0.37( 0.90%) 48. (0.00000) RY*(13) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 49. (0.00000) RY*(14) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 50. (0.00000) RY*(15) C 2 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 51. (0.00000) RY*(16) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 52. (0.00000) RY*(17) C 2 s( 0.00%)p 1.00(100.00%) 53. (0.00000) RY*(18) C 2 s( 0.00%)p 1.00( 45.29%)d 1.21( 54.71%) 54. (0.00000) RY*(19) C 2 s( 18.47%)p 0.00( 0.06%)d 4.41( 81.47%) 55. (0.00000) RY*(20) C 2 s( 0.91%)p 3.91( 3.54%)d99.99( 95.56%) 56. (0.00000) RY*(21) C 2 s( 3.54%)p 0.04( 0.13%)d27.22( 96.33%) 57. (0.00000) RY*(22) C 2 s( 9.70%)p 0.89( 8.62%)d 8.42( 81.68%) 58. (0.00471) RY*( 1) C 3 s( 11.99%)p 7.02( 84.20%)d 0.32( 3.81%) -0.0000 -0.0017 0.3459 -0.0122 0.0121 0.0000 0.0000 0.0000 0.0000 -0.0032 0.7036 0.0153 0.0140 0.0311 -0.5749 0.1215 0.0182 0.0000 0.0000 0.0000 0.0000 0.0635 0.0550 0.0454 0.0620 0.0037 0.1584 59. (0.00081) RY*( 2) C 3 s( 29.01%)p 2.25( 65.18%)d 0.20( 5.81%) -0.0000 0.0076 0.4717 0.2593 -0.0192 0.0000 0.0000 0.0000 0.0000 0.0273 0.2715 0.2714 -0.1781 0.0138 0.6499 0.0589 -0.2142 0.0000 0.0000 0.0000 0.0000 0.1414 -0.1478 -0.0485 0.0565 -0.0327 0.0980 60. (0.00032) RY*( 3) C 3 s( 4.25%)p 3.28( 13.92%)d19.26( 81.84%) -0.0000 -0.0005 0.0284 0.2033 0.0190 -0.0000 -0.0000 -0.0000 -0.0000 0.0257 0.0172 0.2083 0.1424 -0.0063 0.0366 -0.1862 0.1962 -0.0000 -0.0000 -0.0000 -0.0000 -0.6306 0.2991 -0.2365 0.1823 -0.4218 0.2533 61. (0.00020) RY*( 4) C 3 s( 18.50%)p 2.20( 40.63%)d 2.21( 40.87%) 0.0000 -0.0030 -0.0413 0.4274 -0.0246 -0.0000 -0.0000 -0.0000 -0.0000 -0.0329 -0.3839 0.2089 -0.0905 -0.0239 -0.3446 0.2737 -0.1082 -0.0000 -0.0000 -0.0000 -0.0000 0.3830 -0.0813 -0.3466 0.2256 -0.1243 0.2626 62. (0.00009) RY*( 5) C 3 s( 24.32%)p 2.03( 49.43%)d 1.08( 26.25%) 63. (0.00002) RY*( 6) C 3 s( 6.23%)p 4.34( 27.02%)d10.71( 66.75%) 64. (0.00000) RY*( 7) C 3 s( 98.23%)p 0.01( 1.29%)d 0.00( 0.48%) 65. (0.00000) RY*( 8) C 3 s( 29.52%)p 1.83( 53.93%)d 0.56( 16.55%) 66. (0.00000) RY*( 9) C 3 s( 1.96%)p48.89( 95.79%)d 1.15( 2.25%) 67. (0.00000) RY*(10) C 3 s( 53.13%)p 0.26( 13.98%)d 0.62( 32.88%) 68. (0.00000) RY*(11) C 3 s( 3.76%)p 6.13( 23.07%)d19.45( 73.17%) 69. (0.00000) RY*(12) C 3 s( 1.09%)p88.17( 95.84%)d 2.83( 3.08%) 70. (0.00000) RY*(13) C 3 s( 0.00%)p 1.00( 0.16%)d99.99( 99.84%) 71. (0.00000) RY*(14) C 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 72. (0.00000) RY*(15) C 3 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 73. (0.00000) RY*(16) C 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 74. (0.00000) RY*(17) C 3 s( 0.00%)p 1.00(100.00%) 75. (0.00000) RY*(18) C 3 s( 11.43%)p 0.82( 9.32%)d 6.93( 79.25%) 76. (0.00000) RY*(19) C 3 s( 0.00%)p 1.00(100.00%) 77. (0.00000) RY*(20) C 3 s( 0.67%)p29.71( 19.93%)d99.99( 79.40%) 78. (0.00000) RY*(21) C 3 s( 0.00%)p 1.00(100.00%) 79. (0.00000) RY*(22) C 3 s( 5.92%)p 1.16( 6.87%)d14.73( 87.21%) 80. (0.00029) RY*( 1) H 4 s( 88.20%)p 0.13( 11.80%) -0.0028 0.9392 -0.0007 0.0000 0.2821 0.1960 81. (0.00014) RY*( 2) H 4 s( 59.22%)p 0.69( 40.78%) 0.0100 -0.0513 0.7678 0.0000 -0.2387 0.5923 82. (0.00012) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 83. (0.00006) RY*( 4) H 4 s( 35.34%)p 1.83( 64.66%) 84. (0.00002) RY*( 5) H 4 s( 17.28%)p 4.79( 82.72%) 85. (0.00085) RY*( 1) H 5 s( 98.80%)p 0.01( 1.20%) -0.0014 0.9940 0.0019 0.0000 0.1062 -0.0274 86. (0.00012) RY*( 2) H 5 s( 53.76%)p 0.86( 46.24%) 0.0096 -0.0671 0.7301 0.0000 0.4946 -0.4667 87. (0.00009) RY*( 3) H 5 s( 0.00%)p 1.00(100.00%) 88. (0.00009) RY*( 4) H 5 s( 24.54%)p 3.08( 75.46%) 89. (0.00005) RY*( 5) H 5 s( 22.94%)p 3.36( 77.06%) 90. (0.00060) RY*( 1) H 6 s( 99.72%)p 0.00( 0.28%) -0.0026 0.9986 -0.0013 0.0000 0.0000 -0.0533 91. (0.00016) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 92. (0.00013) RY*( 3) H 6 s( 85.24%)p 0.17( 14.76%) 0.0068 0.0217 0.9230 0.0000 0.0000 0.3841 93. (0.00006) RY*( 4) H 6 s( 0.00%)p 1.00(100.00%) 94. (0.00004) RY*( 5) H 6 s( 15.08%)p 5.63( 84.92%) 95. (0.00085) RY*( 1) H 7 s( 98.80%)p 0.01( 1.20%) -0.0014 0.9940 0.0019 0.0000 -0.1062 -0.0274 96. (0.00012) RY*( 2) H 7 s( 53.76%)p 0.86( 46.24%) 0.0096 -0.0671 0.7301 0.0000 -0.4946 -0.4667 97. (0.00009) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 98. (0.00009) RY*( 4) H 7 s( 24.54%)p 3.08( 75.46%) 99. (0.00005) RY*( 5) H 7 s( 22.94%)p 3.36( 77.06%) 100. (0.00029) RY*( 1) H 8 s( 88.20%)p 0.13( 11.80%) -0.0028 0.9392 -0.0007 0.0000 -0.2821 0.1960 101. (0.00014) RY*( 2) H 8 s( 59.22%)p 0.69( 40.78%) 0.0100 -0.0513 0.7678 0.0000 0.2387 0.5923 102. (0.00012) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 103. (0.00006) RY*( 4) H 8 s( 35.34%)p 1.83( 64.66%) 104. (0.00002) RY*( 5) H 8 s( 17.28%)p 4.79( 82.72%) 105. (0.00925) BD*( 1) C 1 - C 2 ( 51.69%) 0.7189* C 1 s( 38.64%)p 1.58( 61.17%)d 0.00( 0.19%) 0.0001 0.6210 -0.0273 0.0017 0.0005 0.0000 0.0000 0.0000 0.0000 -0.6685 0.0166 0.0116 0.0031 0.4049 -0.0213 -0.0052 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0304 -0.0031 -0.0301 0.0011 -0.0017 -0.0028 ( 48.31%) -0.6951* C 2 s( 34.62%)p 1.89( 65.28%)d 0.00( 0.10%) 0.0000 0.5881 -0.0196 0.0016 -0.0002 0.0000 0.0000 0.0000 0.0000 0.7059 -0.0335 0.0034 -0.0033 -0.3912 -0.0129 -0.0062 0.0027 0.0000 0.0000 0.0000 0.0000 -0.0216 -0.0071 -0.0213 0.0005 0.0041 -0.0050 106. (0.00703) BD*( 1) C 1 - H 7 ( 39.21%) 0.6262* C 1 s( 30.75%)p 2.25( 69.13%)d 0.00( 0.11%) -0.0002 0.5543 0.0154 -0.0026 -0.0002 -0.0000 -0.0000 -0.0000 -0.0000 0.0101 -0.0267 0.0033 -0.0008 -0.8310 -0.0043 -0.0022 -0.0005 -0.0000 -0.0000 -0.0000 -0.0000 0.0101 -0.0034 0.0005 0.0019 0.0315 0.0041 ( 60.79%) -0.7797* H 7 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0020 -0.0002 -0.0000 0.0001 0.0198 107. (0.00498) BD*( 1) C 1 - H 8 ( 38.50%) 0.6205* C 1 s( 30.59%)p 2.27( 69.30%)d 0.00( 0.12%) 0.0002 -0.5530 -0.0077 -0.0011 0.0003 -0.0000 -0.0000 -0.0000 -0.0000 -0.7413 -0.0019 -0.0047 -0.0005 -0.3782 -0.0194 -0.0003 -0.0017 -0.0000 -0.0000 -0.0000 -0.0000 -0.0296 -0.0007 0.0165 0.0024 0.0006 0.0031 ( 61.50%) -0.7842* H 8 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0001 0.0002 -0.0000 0.0164 0.0100 108. (0.00925) BD*( 1) C 2 - C 3 ( 48.31%) 0.6951* C 2 s( 34.62%)p 1.89( 65.28%)d 0.00( 0.10%) -0.0000 -0.5881 0.0196 -0.0016 0.0002 -0.0000 -0.0000 -0.0000 -0.0000 0.7059 -0.0335 0.0034 -0.0033 0.3912 0.0129 0.0062 -0.0027 -0.0000 -0.0000 -0.0000 -0.0000 -0.0216 -0.0071 0.0213 -0.0005 -0.0041 0.0050 ( 51.69%) -0.7189* C 3 s( 38.64%)p 1.58( 61.17%)d 0.00( 0.19%) -0.0001 -0.6210 0.0273 -0.0017 -0.0005 -0.0000 -0.0000 -0.0000 -0.0000 -0.6685 0.0166 0.0116 0.0031 -0.4049 0.0213 0.0052 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0304 -0.0031 0.0301 -0.0011 0.0017 0.0028 109. (0.02071) BD*( 1) C 2 - H 6 ( 36.62%) 0.6052* C 2 s( 30.86%)p 2.24( 69.08%)d 0.00( 0.06%) 0.0002 -0.5544 -0.0344 0.0024 -0.0003 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.8308 -0.0229 0.0038 -0.0033 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0058 0.0014 -0.0232 -0.0045 ( 63.38%) -0.7961* H 6 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0016 -0.0009 -0.0000 0.0000 0.0199 110. (0.00498) BD*( 1) C 3 - H 4 ( 38.50%) 0.6205* C 3 s( 30.59%)p 2.27( 69.30%)d 0.00( 0.12%) 0.0002 -0.5530 -0.0077 -0.0011 0.0003 -0.0000 -0.0000 -0.0000 -0.0000 0.7413 0.0019 0.0047 0.0005 -0.3782 -0.0194 -0.0003 -0.0017 -0.0000 -0.0000 -0.0000 -0.0000 0.0296 0.0007 0.0165 0.0024 0.0006 0.0031 ( 61.50%) -0.7842* H 4 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0001 0.0002 -0.0000 -0.0164 0.0100 111. (0.00703) BD*( 1) C 3 - H 5 ( 39.21%) 0.6262* C 3 s( 30.75%)p 2.25( 69.13%)d 0.00( 0.11%) -0.0002 0.5543 0.0154 -0.0026 -0.0002 -0.0000 -0.0000 -0.0000 -0.0000 -0.0101 0.0267 -0.0033 0.0008 -0.8310 -0.0043 -0.0022 -0.0005 -0.0000 -0.0000 -0.0000 -0.0000 -0.0101 0.0034 0.0005 0.0019 0.0315 0.0041 ( 60.79%) -0.7797* H 5 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0020 -0.0002 -0.0000 -0.0001 0.0198 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 ======================================================================================== 2. BD ( 1) C 1 - H 7 179.6 90.0 179.0 270.0 1.4 -- -- -- 7. BD ( 1) C 3 - H 5 179.6 270.0 179.0 90.0 1.4 -- -- -- 11. LP*( 1) C 1 -- -- 90.0 0.0 -- -- -- -- 12. LP ( 1) C 2 -- -- 90.0 0.0 -- -- -- -- 13. LP*( 1) C 3 -- -- 90.0 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 - C 2 / 58. RY*( 1) C 3 1.59 1.67 0.046 1. BD ( 1) C 1 - C 2 / 59. RY*( 2) C 3 0.89 2.27 0.040 1. BD ( 1) C 1 - C 2 /108. BD*( 1) C 2 - C 3 1.71 1.30 0.042 1. BD ( 1) C 1 - C 2 /109. BD*( 1) C 2 - H 6 0.81 1.19 0.028 1. BD ( 1) C 1 - C 2 /110. BD*( 1) C 3 - H 4 1.57 1.18 0.038 2. BD ( 1) C 1 - H 7 / 36. RY*( 1) C 2 0.82 1.75 0.034 2. BD ( 1) C 1 - H 7 / 37. RY*( 2) C 2 1.97 1.87 0.054 2. BD ( 1) C 1 - H 7 /109. BD*( 1) C 2 - H 6 4.41 0.99 0.059 3. BD ( 1) C 1 - H 8 / 36. RY*( 1) C 2 1.45 1.74 0.045 3. BD ( 1) C 1 - H 8 /108. BD*( 1) C 2 - C 3 4.60 1.09 0.063 3. BD ( 1) C 1 - H 8 /109. BD*( 1) C 2 - H 6 0.83 0.99 0.026 4. BD ( 1) C 2 - C 3 / 14. RY*( 1) C 1 1.59 1.67 0.046 4. BD ( 1) C 2 - C 3 / 15. RY*( 2) C 1 0.89 2.27 0.040 4. BD ( 1) C 2 - C 3 /105. BD*( 1) C 1 - C 2 1.71 1.30 0.042 4. BD ( 1) C 2 - C 3 /107. BD*( 1) C 1 - H 8 1.57 1.18 0.038 4. BD ( 1) C 2 - C 3 /109. BD*( 1) C 2 - H 6 0.81 1.19 0.028 5. BD ( 1) C 2 - H 6 / 14. RY*( 1) C 1 1.40 1.44 0.040 5. BD ( 1) C 2 - H 6 / 15. RY*( 2) C 1 0.60 2.03 0.031 5. BD ( 1) C 2 - H 6 / 58. RY*( 1) C 3 1.40 1.44 0.040 5. BD ( 1) C 2 - H 6 / 59. RY*( 2) C 3 0.60 2.03 0.031 5. BD ( 1) C 2 - H 6 /105. BD*( 1) C 1 - C 2 0.56 1.07 0.022 5. BD ( 1) C 2 - H 6 /106. BD*( 1) C 1 - H 7 2.86 0.94 0.046 5. BD ( 1) C 2 - H 6 /107. BD*( 1) C 1 - H 8 0.57 0.95 0.021 5. BD ( 1) C 2 - H 6 /108. BD*( 1) C 2 - C 3 0.56 1.07 0.022 5. BD ( 1) C 2 - H 6 /110. BD*( 1) C 3 - H 4 0.57 0.95 0.021 5. BD ( 1) C 2 - H 6 /111. BD*( 1) C 3 - H 5 2.86 0.94 0.046 6. BD ( 1) C 3 - H 4 / 36. RY*( 1) C 2 1.45 1.74 0.045 6. BD ( 1) C 3 - H 4 /105. BD*( 1) C 1 - C 2 4.60 1.09 0.063 6. BD ( 1) C 3 - H 4 /109. BD*( 1) C 2 - H 6 0.83 0.99 0.026 7. BD ( 1) C 3 - H 5 / 36. RY*( 1) C 2 0.82 1.75 0.034 7. BD ( 1) C 3 - H 5 / 37. RY*( 2) C 2 1.97 1.87 0.054 7. BD ( 1) C 3 - H 5 /109. BD*( 1) C 2 - H 6 4.41 0.99 0.059 8. CR ( 1) C 1 / 37. RY*( 2) C 2 1.62 11.43 0.121 8. CR ( 1) C 1 / 95. RY*( 1) H 7 0.53 10.90 0.068 8. CR ( 1) C 1 /100. RY*( 1) H 8 0.66 11.26 0.077 8. CR ( 1) C 1 /108. BD*( 1) C 2 - C 3 0.62 10.65 0.072 9. CR ( 1) C 2 / 15. RY*( 2) C 1 0.67 11.57 0.079 9. CR ( 1) C 2 / 17. RY*( 4) C 1 0.83 11.20 0.086 9. CR ( 1) C 2 / 59. RY*( 2) C 3 0.67 11.57 0.079 9. CR ( 1) C 2 / 61. RY*( 4) C 3 0.83 11.20 0.086 10. CR ( 1) C 3 / 37. RY*( 2) C 2 1.62 11.43 0.121 10. CR ( 1) C 3 / 80. RY*( 1) H 4 0.66 11.26 0.077 10. CR ( 1) C 3 / 85. RY*( 1) H 5 0.53 10.90 0.068 10. CR ( 1) C 3 /105. BD*( 1) C 1 - C 2 0.62 10.65 0.072 11. LP*( 1) C 1 / 26. RY*( 13) C 1 0.74 1.54 0.060 11. LP*( 1) C 1 / 30. RY*( 17) C 1 1.68 0.63 0.058 11. LP*( 1) C 1 / 43. RY*( 8) C 2 0.58 0.69 0.036 12. LP ( 1) C 2 / 26. RY*( 13) C 1 0.90 1.54 0.047 12. LP ( 1) C 2 / 30. RY*( 17) C 1 1.81 0.63 0.043 12. LP ( 1) C 2 / 43. RY*( 8) C 2 2.37 0.69 0.051 12. LP ( 1) C 2 / 50. RY*( 15) C 2 0.67 1.69 0.043 12. LP ( 1) C 2 / 70. RY*( 13) C 3 0.90 1.54 0.047 12. LP ( 1) C 2 / 74. RY*( 17) C 3 1.81 0.63 0.043 13. LP*( 1) C 3 / 43. RY*( 8) C 2 0.58 0.69 0.036 13. LP*( 1) C 3 / 70. RY*( 13) C 3 0.74 1.54 0.060 13. LP*( 1) C 3 / 74. RY*( 17) C 3 1.68 0.63 0.058 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C3H5) 1. BD ( 1) C 1 - C 2 1.99209 -0.99821 108(g),58(v),110(v),59(v) 109(g) 2. BD ( 1) C 1 - H 7 1.98735 -0.79569 109(v),37(v),36(v) 3. BD ( 1) C 1 - H 8 1.98793 -0.79080 108(v),36(v),109(v) 4. BD ( 1) C 2 - C 3 1.99209 -0.99821 105(g),14(v),107(v),15(v) 109(g) 5. BD ( 1) C 2 - H 6 1.97790 -0.76611 106(v),111(v),14(v),58(v) 15(v),59(v),107(v),110(v) 105(g),108(g) 6. BD ( 1) C 3 - H 4 1.98793 -0.79080 105(v),36(v),109(v) 7. BD ( 1) C 3 - H 5 1.98735 -0.79569 109(v),37(v),36(v) 8. CR ( 1) C 1 1.99930 -10.34970 37(v),100(v),108(v),95(v) 9. CR ( 1) C 2 1.99928 -10.30475 17(v),61(v),15(v),59(v) 10. CR ( 1) C 3 1.99930 -10.34970 37(v),80(v),105(v),85(v) 11. LP*( 1) C 1 0.50206 -0.37643 13(r),12(v),30(g),26(g) 43(v) 12. LP ( 1) C 2 0.99528 -0.37566 11(v),13(v),43(g),30(v) 74(v),26(v),70(v),50(g) 13. LP*( 1) C 3 0.50206 -0.37643 11(r),12(v),74(g),70(g) 43(v) 14. RY*( 1) C 1 0.00471 0.67078 15. RY*( 2) C 1 0.00081 1.26874 16. RY*( 3) C 1 0.00032 1.09489 17. RY*( 4) C 1 0.00020 0.89133 18. RY*( 5) C 1 0.00009 1.27928 19. RY*( 6) C 1 0.00002 1.02970 20. RY*( 7) C 1 0.00000 22.28420 21. RY*( 8) C 1 0.00000 0.52733 22. RY*( 9) C 1 0.00000 2.11592 23. RY*( 10) C 1 0.00000 1.28634 24. RY*( 11) C 1 0.00000 1.51291 25. RY*( 12) C 1 0.00000 1.71860 26. RY*( 13) C 1 0.00000 1.16767 27. RY*( 14) C 1 0.00000 2.48025 28. RY*( 15) C 1 0.00000 1.05311 29. RY*( 16) C 1 0.00000 2.42636 30. RY*( 17) C 1 0.00000 0.25792 31. RY*( 18) C 1 0.00000 2.66315 32. RY*( 19) C 1 0.00000 0.68470 33. RY*( 20) C 1 0.00000 2.78463 34. RY*( 21) C 1 0.00000 1.84636 35. RY*( 22) C 1 0.00000 2.84888 36. RY*( 1) C 2 0.00496 0.95185 37. RY*( 2) C 2 0.00311 1.07671 38. RY*( 3) C 2 0.00107 1.27592 39. RY*( 4) C 2 0.00058 1.49843 40. RY*( 5) C 2 0.00011 0.95827 41. RY*( 6) C 2 0.00007 2.53259 42. RY*( 7) C 2 0.00000 21.98262 43. RY*( 8) C 2 0.00000 0.31561 44. RY*( 9) C 2 0.00000 1.72198 45. RY*( 10) C 2 0.00000 1.39105 46. RY*( 11) C 2 0.00000 1.31437 47. RY*( 12) C 2 0.00000 1.50500 48. RY*( 13) C 2 0.00000 1.44344 49. RY*( 14) C 2 0.00000 2.45468 50. RY*( 15) C 2 0.00000 1.31439 51. RY*( 16) C 2 0.00000 2.37994 52. RY*( 17) C 2 0.00000 1.15988 53. RY*( 18) C 2 0.00000 1.81970 54. RY*( 19) C 2 0.00000 1.63588 55. RY*( 20) C 2 0.00000 2.61675 56. RY*( 21) C 2 0.00000 1.66154 57. RY*( 22) C 2 0.00000 2.45039 58. RY*( 1) C 3 0.00471 0.67078 59. RY*( 2) C 3 0.00081 1.26874 60. RY*( 3) C 3 0.00032 1.09489 61. RY*( 4) C 3 0.00020 0.89133 62. RY*( 5) C 3 0.00009 1.27928 63. RY*( 6) C 3 0.00002 1.02970 64. RY*( 7) C 3 0.00000 22.28420 65. RY*( 8) C 3 0.00000 0.52733 66. RY*( 9) C 3 0.00000 2.11592 67. RY*( 10) C 3 0.00000 1.28634 68. RY*( 11) C 3 0.00000 1.51291 69. RY*( 12) C 3 0.00000 1.71860 70. RY*( 13) C 3 0.00000 1.16767 71. RY*( 14) C 3 0.00000 2.48025 72. RY*( 15) C 3 0.00000 1.05311 73. RY*( 16) C 3 0.00000 2.42636 74. RY*( 17) C 3 0.00000 0.25792 75. RY*( 18) C 3 0.00000 2.66315 76. RY*( 19) C 3 0.00000 0.68470 77. RY*( 20) C 3 0.00000 2.78463 78. RY*( 21) C 3 0.00000 1.84636 79. RY*( 22) C 3 0.00000 2.84888 80. RY*( 1) H 4 0.00029 0.90647 81. RY*( 2) H 4 0.00014 2.00425 82. RY*( 3) H 4 0.00012 1.56080 83. RY*( 4) H 4 0.00006 2.00322 84. RY*( 5) H 4 0.00002 2.06113 85. RY*( 1) H 5 0.00085 0.54593 86. RY*( 2) H 5 0.00012 2.07973 87. RY*( 3) H 5 0.00009 1.56431 88. RY*( 4) H 5 0.00009 2.07879 89. RY*( 5) H 5 0.00005 2.22907 90. RY*( 1) H 6 0.00060 0.70427 91. RY*( 2) H 6 0.00016 1.64721 92. RY*( 3) H 6 0.00013 1.96498 93. RY*( 4) H 6 0.00006 2.19757 94. RY*( 5) H 6 0.00004 2.36089 95. RY*( 1) H 7 0.00085 0.54593 96. RY*( 2) H 7 0.00012 2.07973 97. RY*( 3) H 7 0.00009 1.56431 98. RY*( 4) H 7 0.00009 2.07879 99. RY*( 5) H 7 0.00005 2.22907 100. RY*( 1) H 8 0.00029 0.90647 101. RY*( 2) H 8 0.00014 2.00425 102. RY*( 3) H 8 0.00012 1.56080 103. RY*( 4) H 8 0.00006 2.00322 104. RY*( 5) H 8 0.00002 2.06113 105. BD*( 1) C 1 - C 2 0.00925 0.29922 106. BD*( 1) C 1 - H 7 0.00703 0.16889 107. BD*( 1) C 1 - H 8 0.00498 0.17920 108. BD*( 1) C 2 - C 3 0.00925 0.29922 109. BD*( 1) C 2 - H 6 0.02071 0.19557 110. BD*( 1) C 3 - H 4 0.00498 0.17920 111. BD*( 1) C 3 - H 5 0.00703 0.16889 ------------------------------- Total Lewis 20.90579 ( 95.0263%) Valence non-Lewis 1.06735 ( 4.8516%) Rydberg non-Lewis 0.02686 ( 0.1221%) ------------------------------- Total unit 1 22.00000 (100.0000%) Charge unit 1 1.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\C3H5(1+)\ESSELMAN\09-Aug- 2026\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\C3H5(+1) C2v\\1,1\C\C,1,1.378077328\C,2,1.378077328,1,118.5889384\H,3,1.086167 235,2,121.5717197,1,180.,0\H,3,1.08619843,2,121.1413992,1,0.,0\H,2,1.0 83947,1,120.7055308,3,180.,0\H,1,1.08619843,2,121.1413992,3,0.,0\H,1,1 .086167235,2,121.5717197,3,180.,0\\Version=ES64L-G16RevC.01\State=1-A1 \HF=-117.004848\RMSD=2.278e-09\Dipole=0.1865927,0.,-0.110815\Quadrupol e=0.9010263,-4.2428893,3.341863,0.,2.2394342,0.\PG=C02V [C2(C1H1),SGV( C2H4)]\\@ The archive entry for this job was punched. WE HAVE LEARNED THAT NOTHING IS SIMPLE AND RATIONAL EXCEPT WHAT WE OURSELVES HAVE INVENTED; THAT GOD THINKS IN TERMS NEITHER OF EUCLID OR RIEMANN; THAT SCIENCE HAS "EXPLAINED" NOTHING; THAT THE MORE WE KNOW THE MORE FANTASTIC THE WORLD BECOMES AND THE PROFOUNDER THE SURROUNDING DARKNESS. -- ALDOUS HUXLEY Job cpu time: 0 days 0 hours 1 minutes 17.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 5.2 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sun Aug 9 16:17:57 2026.