Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385742/Gau-243743.inp" -scrdir="/scratch/webmo-1704971/385742/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 243744. 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 12-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; ----------- C3H4 allene ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0. C 0. 0. -1.30102 C 0. 0. -2.60204 H -0.92703 0. -3.16525 H 0.92703 0. -3.16525 H 0. 0.92703 0.5632 H 0. -0.92703 0.5632 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 -1.301022 3 6 0 0.000000 0.000000 -2.602044 4 1 0 -0.927033 0.000000 -3.165245 5 1 0 0.927033 0.000000 -3.165245 6 1 0 0.000000 0.927033 0.563201 7 1 0 0.000000 -0.927033 0.563201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.301022 0.000000 3 C 2.602044 1.301022 0.000000 4 H 3.298206 2.081998 1.084705 0.000000 5 H 3.298206 2.081998 1.084705 1.854066 0.000000 6 H 1.084705 2.081998 3.298206 3.952226 3.952226 7 H 1.084705 2.081998 3.298206 3.952226 3.952226 6 7 6 H 0.000000 7 H 1.854066 0.000000 Stoichiometry C3H4 Framework group D2D[O(C),C2(C.C),2SGD(H2)] Deg. of freedom 3 Full point group D2D NOp 8 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.301022 2 6 0 0.000000 0.000000 0.000000 3 6 0 0.000000 0.000000 -1.301022 4 1 0 -0.927033 0.000000 -1.864223 5 1 0 0.927033 0.000000 -1.864223 6 1 0 -0.000000 0.927033 1.864223 7 1 0 -0.000000 -0.927033 1.864223 --------------------------------------------------------------------- Rotational constants (GHZ): 145.8752713 8.9660074 8.9660074 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 **** There are 55 symmetry adapted cartesian basis functions of A1 symmetry. There are 8 symmetry adapted cartesian basis functions of A2 symmetry. There are 24 symmetry adapted cartesian basis functions of B1 symmetry. There are 24 symmetry adapted cartesian basis functions of B2 symmetry. There are 49 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 24 symmetry adapted basis functions of B1 symmetry. There are 24 symmetry adapted basis functions of B2 symmetry. 105 basis functions, 158 primitive gaussians, 111 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 59.3721367472 Hartrees. NAtoms= 7 NActive= 7 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 105 RedAO= T EigKep= 3.15D-06 NBF= 49 8 24 24 NBsUse= 105 1.00D-06 EigRej= -1.00D+00 NBFU= 49 8 24 24 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) (B2) (E) (E) (E) (E) Virtual (E) (E) (A1) (B2) (E) (E) (A1) (E) (E) (B2) (A1) (B2) (E) (E) (A1) (E) (E) (A1) (B2) (B2) (A1) (E) (E) (B2) (B1) (A1) (E) (E) (B2) (A2) (E) (E) (A1) (B2) (E) (E) (A1) (B2) (B1) (B2) (E) (E) (A1) (E) (E) (B2) (A1) (E) (E) (B2) (E) (E) (A2) (E) (E) (A1) (B1) (B2) (A1) (A1) (E) (E) (B2) (E) (E) (A1) (B2) (E) (E) (A1) (E) (E) (B1) (A2) (B2) (E) (E) (A1) (B2) (B1) (E) (E) (B2) (E) (E) (B2) (A1) (E) (E) (B2) (A1) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=30463035. 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) = -116.698401631 A.U. after 9 cycles NFock= 9 Conv=0.20D-08 -V/T= 2.0047 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (B2) (E) (E) (E) (E) Virtual (E) (E) (A1) (B2) (E) (E) (A1) (E) (E) (B2) (B2) (E) (E) (A1) (A1) (B2) (E) (E) (A1) (B2) (A1) (E) (E) (B2) (A1) (B1) (E) (E) (E) (E) (A2) (B2) (A1) (B2) (E) (E) (A1) (B2) (B1) (E) (E) (B2) (A1) (E) (E) (B2) (A1) (E) (E) (B2) (E) (E) (A2) (E) (E) (B1) (A1) (B2) (A1) (A1) (E) (E) (B2) (E) (E) (A1) (B2) (E) (E) (A1) (E) (E) (B1) (A2) (B2) (E) (E) (A1) (B1) (E) (E) (B2) (B2) (E) (E) (B2) (A1) (E) (E) (B2) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.19609 -10.17861 -10.17860 -0.79957 -0.71257 Alpha occ. eigenvalues -- -0.52930 -0.46229 -0.45072 -0.45072 -0.27621 Alpha occ. eigenvalues -- -0.27621 Alpha virt. eigenvalues -- -0.00367 -0.00367 0.01201 0.03058 0.05666 Alpha virt. eigenvalues -- 0.05666 0.06169 0.08776 0.08776 0.11276 Alpha virt. eigenvalues -- 0.14564 0.14918 0.14918 0.16346 0.19673 Alpha virt. eigenvalues -- 0.22503 0.24661 0.24661 0.29064 0.40672 Alpha virt. eigenvalues -- 0.45929 0.48695 0.48695 0.49227 0.50637 Alpha virt. eigenvalues -- 0.51310 0.55569 0.55569 0.61879 0.61879 Alpha virt. eigenvalues -- 0.62773 0.63595 0.64841 0.67050 0.67883 Alpha virt. eigenvalues -- 0.67883 0.77007 0.90604 0.90770 0.93873 Alpha virt. eigenvalues -- 0.93873 0.97247 0.99148 1.11341 1.11341 Alpha virt. eigenvalues -- 1.29414 1.36950 1.38704 1.38704 1.40949 Alpha virt. eigenvalues -- 1.71248 1.71248 1.77821 1.87989 1.87989 Alpha virt. eigenvalues -- 2.00479 2.02828 2.11036 2.12765 2.29053 Alpha virt. eigenvalues -- 2.32666 2.32666 2.48419 2.59103 2.59103 Alpha virt. eigenvalues -- 2.70989 2.77503 2.87884 2.87884 3.05038 Alpha virt. eigenvalues -- 3.05779 3.05779 3.18029 3.24820 3.25538 Alpha virt. eigenvalues -- 3.28982 3.28982 3.30532 3.40192 3.40806 Alpha virt. eigenvalues -- 3.40806 3.42377 3.49691 3.71467 3.71467 Alpha virt. eigenvalues -- 3.73245 3.80317 4.13643 4.13643 4.40511 Alpha virt. eigenvalues -- 4.80787 23.64085 23.95244 24.54517 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (B2)--O (A1)--O (A1)--O (B2)--O Eigenvalues -- -10.19609 -10.17861 -10.17860 -0.79957 -0.71257 1 1 C 1S 0.01752 0.39801 0.39766 -0.06617 -0.08074 2 2S 0.01484 0.32753 0.32693 -0.10213 -0.12554 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 -0.00108 0.00003 0.00021 -0.04763 -0.02706 6 3S -0.00210 0.01374 0.01968 0.26732 0.33130 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 0.00695 -0.00069 -0.00496 -0.06323 -0.03442 10 4S -0.01465 -0.00756 0.00960 0.13564 0.14603 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 0.00849 0.00355 -0.00261 -0.01772 0.00691 14 5S -0.01211 -0.14179 -0.04088 0.08717 0.29653 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 0.00218 0.02442 0.00977 -0.01794 -0.04951 18 6D 0 -0.00065 0.00067 0.00087 0.00817 0.00856 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 -0.00017 -0.00052 -0.00045 -0.00269 -0.00438 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 -0.00404 0.00003 -0.00031 0.00518 0.00229 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 -0.00094 -0.00152 -0.00131 -0.00112 0.00056 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 C 1S 0.56219 -0.00000 -0.02512 -0.09436 -0.00000 29 2S 0.46280 -0.00000 -0.02019 -0.14637 0.00000 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 -0.00000 0.00108 -0.00000 -0.00000 0.14133 33 3S 0.02041 0.00000 0.00253 0.38798 -0.00000 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 0.00000 -0.00492 0.00000 0.00000 0.17798 37 4S 0.02681 -0.00000 -0.03365 0.14904 0.00000 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 0.00000 0.00502 -0.00000 0.00000 0.08386 41 5S 0.02356 0.00000 0.08078 -0.16740 -0.00000 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 0.00000 0.09575 -0.00000 0.00000 -0.19551 45 6D 0 0.00179 -0.00000 -0.00024 0.01868 0.00000 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 -0.00007 0.00000 -0.00000 0.00018 49 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 7D 0 0.00671 -0.00000 -0.01306 0.00442 0.00000 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 0.00081 -0.00000 0.00000 -0.00105 54 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 55 3 C 1S 0.01752 -0.39801 0.39766 -0.06617 0.08074 56 2S 0.01484 -0.32753 0.32693 -0.10213 0.12554 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 0.00108 0.00003 -0.00021 0.04763 -0.02706 60 3S -0.00210 -0.01374 0.01968 0.26732 -0.33130 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 -0.00695 -0.00069 0.00496 0.06323 -0.03442 64 4S -0.01465 0.00756 0.00960 0.13564 -0.14603 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 -0.00849 0.00355 0.00261 0.01772 0.00691 68 5S -0.01211 0.14179 -0.04088 0.08717 -0.29653 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 -0.00218 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H 1S -0.00000 -0.00000 0.00000 -0.00001 -0.00072 101 2S -0.00000 -0.00000 0.00000 -0.00072 -0.00618 102 3S -0.00000 -0.00000 0.00000 -0.00231 -0.00942 103 4PX 0.00000 0.00000 -0.00000 0.00000 0.00000 104 4PY 0.00000 0.00000 0.00000 0.00002 0.00010 105 4PZ 0.00000 -0.00000 -0.00000 0.00000 0.00000 96 97 98 99 100 96 3S 0.02860 97 4PX 0.00000 0.00051 98 4PY 0.00000 0.00000 0.00141 99 4PZ 0.00000 0.00000 0.00000 0.00061 100 7 H 1S -0.00231 0.00000 0.00002 0.00000 0.08166 101 2S -0.00942 0.00000 0.00010 0.00000 0.08464 102 3S -0.01181 0.00000 -0.00009 0.00000 0.01364 103 4PX 0.00000 0.00001 0.00000 0.00000 0.00000 104 4PY -0.00009 0.00000 0.00004 0.00000 0.00000 105 4PZ 0.00000 0.00000 0.00000 -0.00000 0.00000 101 102 103 104 105 101 2S 0.17682 102 3S 0.04338 0.02860 103 4PX 0.00000 0.00000 0.00051 104 4PY 0.00000 0.00000 0.00000 0.00141 105 4PZ 0.00000 0.00000 0.00000 0.00000 0.00061 Gross orbital populations: 1 1 1 C 1S 1.10316 2 2S 0.88517 3 2PX 0.19144 4 2PY 0.22913 5 2PZ 0.24522 6 3S 0.76065 7 3PX 0.43786 8 3PY 0.48929 9 3PZ 0.50302 10 4S 0.41441 11 4PX 0.39794 12 4PY 0.25552 13 4PZ 0.20540 14 5S 0.16824 15 5PX 0.03329 16 5PY 0.01795 17 5PZ 0.00291 18 6D 0 0.00504 19 6D+1 0.00210 20 6D-1 0.00429 21 6D+2 0.00161 22 6D-2 0.00000 23 7D 0 0.00106 24 7D+1 0.00628 25 7D-1 0.03750 26 7D+2 -0.00007 27 7D-2 0.00000 28 2 C 1S 1.10352 29 2S 0.88477 30 2PX 0.17437 31 2PY 0.17437 32 2PZ 0.29030 33 3S 0.82645 34 3PX 0.40793 35 3PY 0.40793 36 3PZ 0.55155 37 4S 0.31383 38 4PX 0.26765 39 4PY 0.26765 40 4PZ 0.15230 41 5S -0.15253 42 5PX 0.01266 43 5PY 0.01266 44 5PZ -0.16817 45 6D 0 0.00644 46 6D+1 0.00413 47 6D-1 0.00413 48 6D+2 0.00000 49 6D-2 0.00000 50 7D 0 -0.00160 51 7D+1 0.05542 52 7D-1 0.05542 53 7D+2 0.00021 54 7D-2 0.00000 55 3 C 1S 1.10316 56 2S 0.88517 57 2PX 0.22913 58 2PY 0.19144 59 2PZ 0.24522 60 3S 0.76065 61 3PX 0.48929 62 3PY 0.43786 63 3PZ 0.50302 64 4S 0.41441 65 4PX 0.25552 66 4PY 0.39794 67 4PZ 0.20540 68 5S 0.16824 69 5PX 0.01795 70 5PY 0.03329 71 5PZ 0.00291 72 6D 0 0.00504 73 6D+1 0.00429 74 6D-1 0.00210 75 6D+2 0.00161 76 6D-2 0.00000 77 7D 0 0.00106 78 7D+1 0.03750 79 7D-1 0.00628 80 7D+2 -0.00007 81 7D-2 0.00000 82 4 H 1S 0.27461 83 2S 0.51087 84 3S 0.07528 85 4PX 0.01370 86 4PY 0.00667 87 4PZ 0.00682 88 5 H 1S 0.27461 89 2S 0.51087 90 3S 0.07528 91 4PX 0.01370 92 4PY 0.00667 93 4PZ 0.00682 94 6 H 1S 0.27461 95 2S 0.51087 96 3S 0.07528 97 4PX 0.00667 98 4PY 0.01370 99 4PZ 0.00682 100 7 H 1S 0.27461 101 2S 0.51087 102 3S 0.07528 103 4PX 0.00667 104 4PY 0.01370 105 4PZ 0.00682 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.291357 0.647625 -0.304432 -0.010612 -0.010612 0.392542 2 C 0.647625 4.451828 0.647625 -0.023925 -0.023925 -0.023925 3 C -0.304432 0.647625 5.291357 0.392542 0.392542 -0.010612 4 H -0.010612 -0.023925 0.392542 0.572912 -0.042798 -0.000085 5 H -0.010612 -0.023925 0.392542 -0.042798 0.572912 -0.000085 6 H 0.392542 -0.023925 -0.010612 -0.000085 -0.000085 0.572912 7 H 0.392542 -0.023925 -0.010612 -0.000085 -0.000085 -0.042798 7 1 C 0.392542 2 C -0.023925 3 C -0.010612 4 H -0.000085 5 H -0.000085 6 H -0.042798 7 H 0.572912 Mulliken charges: 1 1 C -0.398410 2 C 0.348620 3 C -0.398410 4 H 0.112050 5 H 0.112050 6 H 0.112050 7 H 0.112050 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.174310 2 C 0.348620 3 C -0.174310 Electronic spatial extent (au): = 175.4305 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.6455 YY= -19.6455 ZZ= -15.8246 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2736 YY= -1.2736 ZZ= 2.5473 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= 0.0000 XYY= -0.0000 XXY= -0.0000 XXZ= -3.6909 XZZ= -0.0000 YZZ= -0.0000 YYZ= 3.6909 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -30.8219 YYYY= -30.8219 ZZZZ= -178.8589 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -11.0294 XXZZ= -35.3279 YYZZ= -35.3279 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.937213674722D+01 E-N=-3.889548461987D+02 KE= 1.161533462090D+02 Symmetry A1 KE= 1.077480717064D+02 Symmetry A2 KE= 2.261327014655D-32 Symmetry B1 KE= 4.202637251292D+00 Symmetry B2 KE= 4.202637251292D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -10.196086 15.948912 2 (B2)--O -10.178607 15.953025 3 (A1)--O -10.178596 15.950379 4 (A1)--O -0.799572 1.675545 5 (B2)--O -0.712569 1.581352 6 (A1)--O -0.529297 1.359269 7 (B2)--O -0.462292 1.405554 8 (E)--O -0.450722 0.993055 9 (E)--O -0.450722 0.993055 10 (E)--O -0.276209 1.108264 11 (E)--O -0.276209 1.108264 12 (E)--V -0.003669 1.031555 13 (E)--V -0.003669 1.031555 14 (A1)--V 0.012007 0.321250 15 (B2)--V 0.030578 0.253770 16 (E)--V 0.056659 0.355699 17 (E)--V 0.056659 0.355699 18 (A1)--V 0.061694 0.205904 19 (E)--V 0.087761 0.345484 20 (E)--V 0.087761 0.345484 21 (B2)--V 0.112755 0.298924 22 (B2)--V 0.145636 0.553642 23 (E)--V 0.149175 0.372350 24 (E)--V 0.149175 0.372350 25 (A1)--V 0.163459 0.729839 26 (A1)--V 0.196728 0.368120 27 (B2)--V 0.225026 0.430511 28 (E)--V 0.246608 0.873677 29 (E)--V 0.246608 0.873677 30 (A1)--V 0.290645 1.567547 31 (B2)--V 0.406716 0.798448 32 (A1)--V 0.459292 1.493807 33 (E)--V 0.486952 1.174193 34 (E)--V 0.486952 1.174193 35 (B2)--V 0.492275 1.235091 36 (A1)--V 0.506367 1.317443 37 (B1)--V 0.513099 0.993515 38 (E)--V 0.555691 1.387979 39 (E)--V 0.555691 1.387979 40 (E)--V 0.618789 1.404168 41 (E)--V 0.618789 1.404168 42 (A2)--V 0.627727 1.132800 43 (B2)--V 0.635955 1.793037 44 (A1)--V 0.648406 1.987930 45 (B2)--V 0.670495 1.268933 46 (E)--V 0.678832 1.750223 47 (E)--V 0.678832 1.750223 48 (A1)--V 0.770073 1.794542 49 (B2)--V 0.906044 1.584834 50 (B1)--V 0.907701 1.416555 51 (E)--V 0.938726 1.478489 52 (E)--V 0.938726 1.478489 53 (B2)--V 0.972470 3.297428 54 (A1)--V 0.991476 1.536977 55 (E)--V 1.113412 1.744176 56 (E)--V 1.113412 1.744176 57 (B2)--V 1.294141 1.960754 58 (A1)--V 1.369504 2.899287 59 (E)--V 1.387042 2.283466 60 (E)--V 1.387042 2.283466 61 (B2)--V 1.409488 2.842424 62 (E)--V 1.712480 2.366644 63 (E)--V 1.712480 2.366644 64 (A2)--V 1.778206 2.377401 65 (E)--V 1.879893 3.166478 66 (E)--V 1.879893 3.166478 67 (B1)--V 2.004788 2.598169 68 (A1)--V 2.028279 3.718031 69 (B2)--V 2.110360 3.340892 70 (A1)--V 2.127647 3.524215 71 (A1)--V 2.290526 3.309389 72 (E)--V 2.326657 3.747270 73 (E)--V 2.326657 3.747270 74 (B2)--V 2.484187 3.661710 75 (E)--V 2.591026 4.553609 76 (E)--V 2.591026 4.553609 77 (A1)--V 2.709887 4.169808 78 (B2)--V 2.775025 4.236252 79 (E)--V 2.878842 6.032626 80 (E)--V 2.878842 6.032626 81 (A1)--V 3.050380 4.619998 82 (E)--V 3.057793 5.710228 83 (E)--V 3.057793 5.710228 84 (B1)--V 3.180293 4.832376 85 (A2)--V 3.248201 4.921400 86 (B2)--V 3.255379 5.185142 87 (E)--V 3.289818 6.317659 88 (E)--V 3.289818 6.317659 89 (A1)--V 3.305315 6.456273 90 (B1)--V 3.401920 5.057240 91 (E)--V 3.408056 5.218498 92 (E)--V 3.408056 5.218498 93 (B2)--V 3.423769 6.335028 94 (B2)--V 3.496914 6.166120 95 (E)--V 3.714665 5.519921 96 (E)--V 3.714665 5.519921 97 (B2)--V 3.732447 5.968485 98 (A1)--V 3.803174 6.081169 99 (E)--V 4.136433 6.194036 100 (E)--V 4.136433 6.194036 101 (B2)--V 4.405109 7.121583 102 (A1)--V 4.807867 7.234661 103 (A1)--V 23.640851 60.253002 104 (B2)--V 23.952443 60.353547 105 (A1)--V 24.545168 60.618629 Total kinetic energy from orbitals= 1.161533462090D+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: C3H4 allene Storage needed: 33615 in NPA, 44491 in NBO (********** available) GSVD: LWork= 3345 too small for GESVD, short by 11475 words or 11475 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99903 -10.03382 2 C 1 S Val( 2S) 1.04338 -0.19931 3 C 1 S Ryd( 3S) 0.00204 1.09291 4 C 1 S Ryd( 4S) 0.00003 4.19178 5 C 1 S Ryd( 5S) 0.00000 18.95670 6 C 1 px Val( 2p) 1.08830 -0.12468 7 C 1 px Ryd( 3p) 0.00133 0.41035 8 C 1 px Ryd( 5p) 0.00001 2.40238 9 C 1 px Ryd( 4p) 0.00001 0.67567 10 C 1 py Val( 2p) 1.19208 -0.06427 11 C 1 py Ryd( 4p) 0.00142 0.71334 12 C 1 py Ryd( 5p) 0.00003 2.96632 13 C 1 py Ryd( 3p) 0.00001 0.47641 14 C 1 pz Val( 2p) 1.13756 -0.07373 15 C 1 pz Ryd( 3p) 0.00171 0.41083 16 C 1 pz Ryd( 5p) 0.00020 3.12000 17 C 1 pz Ryd( 4p) 0.00005 0.64341 18 C 1 dxy Ryd( 3d) 0.00000 1.49988 19 C 1 dxy Ryd( 4d) 0.00000 2.36063 20 C 1 dxz Ryd( 3d) 0.00090 1.78885 21 C 1 dxz Ryd( 4d) 0.00001 2.59040 22 C 1 dyz Ryd( 3d) 0.00075 2.08688 23 C 1 dyz Ryd( 4d) 0.00012 2.64904 24 C 1 dx2y2 Ryd( 3d) 0.00112 1.83485 25 C 1 dx2y2 Ryd( 4d) 0.00003 2.54509 26 C 1 dz2 Ryd( 3d) 0.00222 2.48827 27 C 1 dz2 Ryd( 4d) 0.00006 2.99430 28 C 2 S Cor( 1S) 1.99917 -10.04493 29 C 2 S Val( 2S) 0.90588 -0.13580 30 C 2 S Ryd( 4S) 0.00038 1.85183 31 C 2 S Ryd( 3S) 0.00008 1.62816 32 C 2 S Ryd( 5S) 0.00000 19.79066 33 C 2 px Val( 2p) 0.93569 -0.08669 34 C 2 px Ryd( 3p) 0.00259 0.58848 35 C 2 px Ryd( 4p) 0.00010 0.61594 36 C 2 px Ryd( 5p) 0.00002 2.52237 37 C 2 py Val( 2p) 0.93569 -0.08669 38 C 2 py Ryd( 3p) 0.00259 0.58848 39 C 2 py Ryd( 4p) 0.00010 0.61594 40 C 2 py Ryd( 5p) 0.00002 2.52237 41 C 2 pz Val( 2p) 1.12900 -0.00947 42 C 2 pz Ryd( 4p) 0.00564 1.34476 43 C 2 pz Ryd( 3p) 0.00025 0.92602 44 C 2 pz Ryd( 5p) 0.00006 2.95794 45 C 2 dxy Ryd( 4d) 0.00000 3.04756 46 C 2 dxy Ryd( 3d) 0.00000 1.21858 47 C 2 dxz Ryd( 4d) 0.00071 3.04572 48 C 2 dxz Ryd( 3d) 0.00003 2.34323 49 C 2 dyz Ryd( 4d) 0.00071 3.04572 50 C 2 dyz Ryd( 3d) 0.00003 2.34323 51 C 2 dx2y2 Ryd( 4d) 0.00000 3.05406 52 C 2 dx2y2 Ryd( 3d) 0.00002 1.47558 53 C 2 dz2 Ryd( 4d) 0.00054 3.96042 54 C 2 dz2 Ryd( 3d) 0.00007 2.66257 55 C 3 S Cor( 1S) 1.99903 -10.03382 56 C 3 S Val( 2S) 1.04338 -0.19931 57 C 3 S Ryd( 3S) 0.00204 1.09291 58 C 3 S Ryd( 4S) 0.00003 4.19178 59 C 3 S Ryd( 5S) 0.00000 18.95670 60 C 3 px Val( 2p) 1.19208 -0.06427 61 C 3 px Ryd( 4p) 0.00142 0.71334 62 C 3 px Ryd( 5p) 0.00003 2.96632 63 C 3 px Ryd( 3p) 0.00001 0.47641 64 C 3 py Val( 2p) 1.08830 -0.12468 65 C 3 py Ryd( 3p) 0.00133 0.41035 66 C 3 py Ryd( 5p) 0.00001 2.40238 67 C 3 py Ryd( 4p) 0.00001 0.67567 68 C 3 pz Val( 2p) 1.13756 -0.07373 69 C 3 pz Ryd( 3p) 0.00171 0.41083 70 C 3 pz Ryd( 5p) 0.00020 3.12000 71 C 3 pz Ryd( 4p) 0.00005 0.64341 72 C 3 dxy Ryd( 3d) 0.00000 1.49988 73 C 3 dxy Ryd( 4d) 0.00000 2.36063 74 C 3 dxz Ryd( 3d) 0.00075 2.08688 75 C 3 dxz Ryd( 4d) 0.00012 2.64904 76 C 3 dyz Ryd( 3d) 0.00090 1.78885 77 C 3 dyz Ryd( 4d) 0.00001 2.59040 78 C 3 dx2y2 Ryd( 3d) 0.00112 1.83485 79 C 3 dx2y2 Ryd( 4d) 0.00003 2.54509 80 C 3 dz2 Ryd( 3d) 0.00222 2.48827 81 C 3 dz2 Ryd( 4d) 0.00006 2.99430 82 H 4 S Val( 1S) 0.78171 0.03042 83 H 4 S Ryd( 2S) 0.00136 0.61254 84 H 4 S Ryd( 3S) 0.00017 2.16190 85 H 4 px Ryd( 2p) 0.00033 2.58990 86 H 4 py Ryd( 2p) 0.00028 1.77644 87 H 4 pz Ryd( 2p) 0.00013 2.30362 88 H 5 S Val( 1S) 0.78171 0.03042 89 H 5 S Ryd( 2S) 0.00136 0.61254 90 H 5 S Ryd( 3S) 0.00017 2.16190 91 H 5 px Ryd( 2p) 0.00033 2.58990 92 H 5 py Ryd( 2p) 0.00028 1.77644 93 H 5 pz Ryd( 2p) 0.00013 2.30362 94 H 6 S Val( 1S) 0.78171 0.03042 95 H 6 S Ryd( 2S) 0.00136 0.61254 96 H 6 S Ryd( 3S) 0.00017 2.16190 97 H 6 px Ryd( 2p) 0.00028 1.77644 98 H 6 py Ryd( 2p) 0.00033 2.58990 99 H 6 pz Ryd( 2p) 0.00013 2.30362 100 H 7 S Val( 1S) 0.78171 0.03042 101 H 7 S Ryd( 2S) 0.00136 0.61254 102 H 7 S Ryd( 3S) 0.00017 2.16190 103 H 7 px Ryd( 2p) 0.00028 1.77644 104 H 7 py Ryd( 2p) 0.00033 2.58990 105 H 7 pz Ryd( 2p) 0.00013 2.30362 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 -0.47237 1.99903 4.46131 0.01204 6.47237 C 2 0.08065 1.99917 3.90625 0.01393 5.91935 C 3 -0.47237 1.99903 4.46131 0.01204 6.47237 H 4 0.21602 0.00000 0.78171 0.00227 0.78398 H 5 0.21602 0.00000 0.78171 0.00227 0.78398 H 6 0.21602 0.00000 0.78171 0.00227 0.78398 H 7 0.21602 0.00000 0.78171 0.00227 0.78398 ======================================================================= * Total * 0.00000 5.99722 15.95571 0.04707 22.00000 Natural Population -------------------------------------------------------- Core 5.99722 ( 99.9537% of 6) Valence 15.95571 ( 99.7232% of 16) Natural Minimal Basis 21.95293 ( 99.7860% of 22) Natural Rydberg Basis 0.04707 ( 0.2140% of 22) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.04)2p( 3.42) C 2 [core]2S( 0.91)2p( 3.00)3p( 0.01)4p( 0.01) C 3 [core]2S( 1.04)2p( 3.42) H 4 1S( 0.78) H 5 1S( 0.78) H 6 1S( 0.78) H 7 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 21.76154 0.23846 3 8 0 0 0 0 0.04 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 5.99723 ( 99.954% of 6) Valence Lewis 15.76431 ( 98.527% of 16) ================== ============================ Total Lewis 21.76154 ( 98.916% of 22) ----------------------------------------------------- Valence non-Lewis 0.21157 ( 0.962% of 22) Rydberg non-Lewis 0.02689 ( 0.122% of 22) ================== ============================ Total non-Lewis 0.23846 ( 1.084% of 22) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98965) BD ( 1) C 1 - C 2 ( 49.20%) 0.7014* C 1 s( 39.69%)p 1.51( 60.12%)d 0.00( 0.19%) 0.0001 0.6293 -0.0305 0.0002 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.7746 0.0338 -0.0039 -0.0042 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0058 0.0047 0.0434 -0.0011 ( 50.80%) 0.7127* C 2 s( 49.97%)p 1.00( 50.00%)d 0.00( 0.03%) -0.0002 0.7069 -0.0002 0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7068 0.0186 0.0102 -0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0012 0.0031 0.0169 -0.0056 2. (1.96711) BD ( 2) C 1 - C 2 ( 54.04%) 0.7351* C 1 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9991 0.0302 0.0016 -0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0288 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 45.96%) 0.6779* C 2 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0207 -0.0074 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0219 0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (1.96270) BD ( 1) C 1 - H 6 ( 60.64%) 0.7787* C 1 s( 30.15%)p 2.31( 69.76%)d 0.00( 0.08%) -0.0004 0.5490 0.0123 -0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.7069 0.0041 -0.0022 -0.0002 0.4448 -0.0101 -0.0000 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0167 0.0038 -0.0213 0.0008 -0.0082 0.0004 ( 39.36%) 0.6273* H 6 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0032 -0.0001 0.0000 -0.0183 -0.0083 4. (1.96270) BD ( 1) C 1 - H 7 ( 60.64%) 0.7787* C 1 s( 30.15%)p 2.31( 69.76%)d 0.00( 0.08%) 0.0004 -0.5490 -0.0123 0.0002 -0.0001 0.0000 0.0000 0.0000 0.0000 0.7069 0.0041 -0.0022 -0.0002 -0.4448 0.0101 0.0000 0.0005 0.0000 0.0000 0.0000 0.0000 0.0167 0.0038 0.0213 -0.0008 0.0082 -0.0004 ( 39.36%) 0.6273* H 7 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0032 0.0001 0.0000 -0.0183 0.0083 5. (1.98965) BD ( 1) C 2 - C 3 ( 50.80%) 0.7127* C 2 s( 49.97%)p 1.00( 50.00%)d 0.00( 0.03%) -0.0002 0.7069 -0.0002 0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7068 -0.0186 -0.0102 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0012 -0.0031 0.0169 -0.0056 ( 49.20%) 0.7014* C 3 s( 39.69%)p 1.51( 60.12%)d 0.00( 0.19%) 0.0001 0.6293 -0.0305 0.0002 -0.0001 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.7746 -0.0338 0.0039 0.0042 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0058 -0.0047 0.0434 -0.0011 6. (1.96711) BD ( 2) C 2 - C 3 ( 45.96%) 0.6779* C 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 0.9995 -0.0207 -0.0074 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0219 -0.0051 0.0000 0.0000 0.0000 0.0000 ( 54.04%) 0.7351* C 3 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9991 0.0302 0.0016 -0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0288 -0.0005 0.0000 0.0000 0.0000 0.0000 7. (1.96270) BD ( 1) C 3 - H 4 ( 60.64%) 0.7787* C 3 s( 30.15%)p 2.31( 69.76%)d 0.00( 0.08%) 0.0004 -0.5490 -0.0123 0.0002 -0.0001 0.7069 0.0041 -0.0022 -0.0002 0.0000 0.0000 0.0000 0.0000 0.4448 -0.0101 -0.0000 -0.0005 0.0000 0.0000 -0.0167 -0.0038 0.0000 0.0000 -0.0213 0.0008 0.0082 -0.0004 ( 39.36%) 0.6273* H 4 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0032 0.0001 -0.0183 0.0000 -0.0083 8. (1.96270) BD ( 1) C 3 - H 5 ( 60.64%) 0.7787* C 3 s( 30.15%)p 2.31( 69.76%)d 0.00( 0.08%) -0.0004 0.5490 0.0123 -0.0002 0.0001 0.7069 0.0041 -0.0022 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.4448 0.0101 0.0000 0.0005 0.0000 0.0000 -0.0167 -0.0038 0.0000 0.0000 0.0213 -0.0008 -0.0082 0.0004 ( 39.36%) 0.6273* H 5 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0032 -0.0001 -0.0183 0.0000 0.0083 9. (1.99903) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 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 10. (1.99917) CR ( 1) C 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 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 11. (1.99903) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 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 12. (0.00170) RY*( 1) C 1 s( 0.00%)p 1.00( 85.47%)d 0.17( 14.53%) -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0134 0.9163 0.0861 0.0870 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2977 0.2381 0.0000 -0.0000 -0.0000 0.0000 13. (0.00129) RY*( 2) C 1 s( 68.34%)p 0.39( 26.64%)d 0.07( 5.02%) -0.0000 0.0101 0.8264 0.0194 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0372 -0.3407 0.3815 -0.0584 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0861 -0.0772 0.0775 -0.1755 14. (0.00028) RY*( 3) C 1 s( 6.09%)p12.68( 77.30%)d 2.72( 16.60%) 0.0000 -0.0089 0.2308 0.0342 -0.0801 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0351 0.8198 0.0835 0.3046 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.1042 -0.0809 0.3335 -0.1935 15. (0.00021) RY*( 4) C 1 s( 0.00%)p 1.00( 95.68%)d 0.05( 4.32%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0274 0.9574 0.1511 -0.1289 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0725 0.1947 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (0.00008) RY*( 5) C 1 s( 36.98%)p 0.47( 17.50%)d 1.23( 45.52%) 17. (0.00000) RY*( 6) C 1 s( 0.00%)p 1.00(100.00%) 18. (0.00000) RY*( 7) C 1 s( 99.39%)p 0.01( 0.57%)d 0.00( 0.05%) 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%) 21. (0.00000) RY*(10) C 1 s( 57.69%)p 0.07( 3.82%)d 0.67( 38.49%) 22. (0.00000) RY*(11) C 1 s( 20.53%)p 3.62( 74.24%)d 0.25( 5.23%) 23. (0.00000) RY*(12) C 1 s( 1.51%)p64.53( 97.66%)d 0.55( 0.83%) 24. (0.00000) RY*(13) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 25. (0.00000) RY*(14) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 26. (0.00000) RY*(15) C 1 s( 0.00%)p 1.00( 0.63%)d99.99( 99.37%) 27. (0.00000) RY*(16) C 1 s( 0.00%)p 1.00( 3.77%)d25.54( 96.23%) 28. (0.00000) RY*(17) C 1 s( 0.00%)p 1.00( 9.45%)d 9.58( 90.55%) 29. (0.00000) RY*(18) C 1 s( 0.00%)p 1.00( 5.14%)d18.46( 94.86%) 30. (0.00001) RY*(19) C 1 s( 2.00%)p 0.80( 1.60%)d48.28( 96.40%) 31. (0.00000) RY*(20) C 1 s( 1.13%)p 0.60( 0.67%)d87.24( 98.20%) 32. (0.00000) RY*(21) C 1 s( 0.00%)p 1.00(100.00%) 33. (0.00000) RY*(22) C 1 s( 6.34%)p 0.05( 0.30%)d14.73( 93.36%) 34. (0.00538) RY*( 1) C 2 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0264 0.9958 0.0196 0.0851 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0090 0.0067 0.0000 0.0000 35. (0.00303) RY*( 2) C 2 s( 0.00%)p 1.00( 86.24%)d 0.16( 13.76%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0265 0.9198 -0.1053 -0.0670 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3708 -0.0111 0.0000 0.0000 0.0000 0.0000 36. (0.00303) RY*( 3) C 2 s( 0.00%)p 1.00( 86.24%)d 0.16( 13.76%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0265 0.9198 -0.1053 -0.0670 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3708 0.0111 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37. (0.00038) RY*( 4) C 2 s( 99.60%)p 0.00( 0.00%)d 0.00( 0.40%) -0.0000 -0.0009 0.9979 -0.0089 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0565 0.0288 38. (0.00010) RY*( 5) C 2 s( 78.33%)p 0.00( 0.00%)d 0.28( 21.67%) 0.0000 0.0068 0.0371 0.8843 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.3768 -0.2733 39. (0.00004) RY*( 6) C 2 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 40. (0.00000) RY*( 7) C 2 s(100.00%) 41. (0.00000) RY*( 8) C 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 42. (0.00000) RY*( 9) C 2 s( 0.00%)p 1.00(100.00%) 43. (0.00000) RY*(10) C 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 44. (0.00000) RY*(11) C 2 s( 0.00%)p 1.00(100.00%) 45. (0.00000) RY*(12) C 2 s( 0.00%)p 1.00(100.00%) 46. (0.00000) RY*(13) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 47. (0.00000) RY*(14) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 48. (0.00000) RY*(15) C 2 s( 0.00%)p 1.00( 13.80%)d 6.25( 86.20%) 49. (0.00000) RY*(16) C 2 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 50. (0.00000) RY*(17) C 2 s( 0.00%)p 1.00( 13.80%)d 6.25( 86.20%) 51. (0.00000) RY*(18) C 2 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 52. (0.00000) RY*(19) C 2 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 53. (0.00000) RY*(20) C 2 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 54. (0.00000) RY*(21) C 2 s( 15.77%)p 0.00( 0.00%)d 5.34( 84.23%) 55. (0.00000) RY*(22) C 2 s( 6.36%)p 0.00( 0.00%)d14.72( 93.64%) 56. (0.00170) RY*( 1) C 3 s( 0.00%)p 1.00( 85.47%)d 0.17( 14.53%) 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0134 0.9163 0.0861 0.0870 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2977 -0.2381 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 57. (0.00129) RY*( 2) C 3 s( 68.34%)p 0.39( 26.64%)d 0.07( 5.02%) -0.0000 0.0101 0.8264 0.0194 -0.0020 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0372 0.3407 -0.3815 0.0584 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0861 0.0772 0.0775 -0.1755 58. (0.00028) RY*( 3) C 3 s( 6.09%)p12.68( 77.30%)d 2.72( 16.60%) 0.0000 -0.0089 0.2308 0.0342 -0.0801 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0351 -0.8198 -0.0835 -0.3046 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.1042 0.0809 0.3335 -0.1935 59. (0.00021) RY*( 4) C 3 s( 0.00%)p 1.00( 95.68%)d 0.05( 4.32%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0274 0.9574 0.1511 -0.1289 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0725 -0.1947 0.0000 0.0000 0.0000 0.0000 60. (0.00008) RY*( 5) C 3 s( 36.98%)p 0.47( 17.50%)d 1.23( 45.52%) 61. (0.00000) RY*( 6) C 3 s( 0.00%)p 1.00(100.00%) 62. (0.00000) RY*( 7) C 3 s( 99.39%)p 0.01( 0.57%)d 0.00( 0.05%) 63. (0.00000) RY*( 8) C 3 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 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( 57.70%)p 0.07( 3.82%)d 0.67( 38.48%) 66. (0.00000) RY*(11) C 3 s( 20.53%)p 3.62( 74.24%)d 0.25( 5.23%) 67. (0.00000) RY*(12) C 3 s( 1.51%)p64.55( 97.66%)d 0.55( 0.83%) 68. (0.00000) RY*(13) C 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 69. (0.00000) RY*(14) C 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 70. (0.00000) RY*(15) C 3 s( 0.00%)p 1.00( 9.45%)d 9.58( 90.55%) 71. (0.00000) RY*(16) C 3 s( 0.00%)p 1.00( 5.14%)d18.46( 94.86%) 72. (0.00000) RY*(17) C 3 s( 0.00%)p 1.00( 0.59%)d99.99( 99.41%) 73. (0.00000) RY*(18) C 3 s( 0.00%)p 1.00( 3.97%)d24.21( 96.03%) 74. (0.00001) RY*(19) C 3 s( 2.00%)p 0.80( 1.60%)d48.29( 96.40%) 75. (0.00000) RY*(20) C 3 s( 1.13%)p 0.60( 0.67%)d87.24( 98.20%) 76. (0.00000) RY*(21) C 3 s( 0.00%)p 1.00(100.00%) 77. (0.00000) RY*(22) C 3 s( 6.34%)p 0.05( 0.30%)d14.72( 93.36%) 78. (0.00140) RY*( 1) H 4 s( 97.66%)p 0.02( 2.34%) -0.0037 0.9882 0.0047 -0.0393 0.0000 0.1477 79. (0.00028) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 80. (0.00019) RY*( 3) H 4 s( 89.87%)p 0.11( 10.13%) 0.0019 -0.0491 0.9467 -0.2043 0.0000 0.2440 81. (0.00006) RY*( 4) H 4 s( 10.82%)p 8.24( 89.18%) 82. (0.00003) RY*( 5) H 4 s( 1.68%)p58.44( 98.32%) 83. (0.00140) RY*( 1) H 5 s( 97.66%)p 0.02( 2.34%) -0.0037 0.9882 0.0047 0.0393 0.0000 0.1477 84. (0.00028) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 85. (0.00019) RY*( 3) H 5 s( 89.87%)p 0.11( 10.13%) 0.0019 -0.0491 0.9467 0.2043 0.0000 0.2440 86. (0.00006) RY*( 4) H 5 s( 10.82%)p 8.24( 89.18%) 87. (0.00003) RY*( 5) H 5 s( 1.68%)p58.44( 98.32%) 88. (0.00140) RY*( 1) H 6 s( 97.66%)p 0.02( 2.34%) -0.0037 0.9882 0.0047 0.0000 0.0393 -0.1477 89. (0.00028) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 90. (0.00019) RY*( 3) H 6 s( 89.87%)p 0.11( 10.13%) 0.0019 -0.0491 0.9467 0.0000 0.2043 -0.2440 91. (0.00006) RY*( 4) H 6 s( 10.82%)p 8.24( 89.18%) 92. (0.00003) RY*( 5) H 6 s( 1.68%)p58.44( 98.32%) 93. (0.00140) RY*( 1) H 7 s( 97.66%)p 0.02( 2.34%) -0.0037 0.9882 0.0047 0.0000 -0.0393 -0.1477 94. (0.00028) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 95. (0.00019) RY*( 3) H 7 s( 89.87%)p 0.11( 10.13%) 0.0019 -0.0491 0.9467 0.0000 -0.2043 -0.2440 96. (0.00006) RY*( 4) H 7 s( 10.82%)p 8.24( 89.18%) 97. (0.00003) RY*( 5) H 7 s( 1.68%)p58.44( 98.32%) 98. (0.01489) BD*( 1) C 1 - C 2 ( 50.80%) 0.7127* C 1 s( 39.69%)p 1.51( 60.12%)d 0.00( 0.19%) 0.0001 0.6293 -0.0305 0.0002 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.7746 0.0338 -0.0039 -0.0042 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0058 0.0047 0.0434 -0.0011 ( 49.20%) -0.7014* C 2 s( 49.97%)p 1.00( 50.00%)d 0.00( 0.03%) -0.0002 0.7069 -0.0002 0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7068 0.0186 0.0102 -0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0012 0.0031 0.0169 -0.0056 99. (0.05932) BD*( 2) C 1 - C 2 ( 45.96%) 0.6779* C 1 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9991 -0.0302 -0.0016 0.0018 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0288 -0.0005 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 ( 54.04%) -0.7351* C 2 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9995 0.0207 0.0074 -0.0023 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0219 -0.0051 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 100. (0.01579) BD*( 1) C 1 - H 6 ( 39.36%) 0.6273* C 1 s( 30.15%)p 2.31( 69.76%)d 0.00( 0.08%) 0.0004 -0.5490 -0.0123 0.0002 -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.7069 -0.0041 0.0022 0.0002 -0.4448 0.0101 0.0000 0.0005 -0.0000 -0.0000 -0.0000 -0.0000 -0.0167 -0.0038 0.0213 -0.0008 0.0082 -0.0004 ( 60.64%) -0.7787* H 6 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0032 0.0001 -0.0000 0.0183 0.0083 101. (0.01579) BD*( 1) C 1 - H 7 ( 39.36%) 0.6273* C 1 s( 30.15%)p 2.31( 69.76%)d 0.00( 0.08%) -0.0004 0.5490 0.0123 -0.0002 0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.7069 -0.0041 0.0022 0.0002 0.4448 -0.0101 -0.0000 -0.0005 -0.0000 -0.0000 -0.0000 -0.0000 -0.0167 -0.0038 -0.0213 0.0008 -0.0082 0.0004 ( 60.64%) -0.7787* H 7 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0032 -0.0001 -0.0000 0.0183 -0.0083 102. (0.01489) BD*( 1) C 2 - C 3 ( 49.20%) 0.7014* C 2 s( 49.97%)p 1.00( 50.00%)d 0.00( 0.03%) 0.0002 -0.7069 0.0002 -0.0001 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.7068 0.0186 0.0102 -0.0013 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0012 0.0031 -0.0169 0.0056 ( 50.80%) -0.7127* C 3 s( 39.69%)p 1.51( 60.12%)d 0.00( 0.19%) -0.0001 -0.6293 0.0305 -0.0002 0.0001 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.7746 0.0338 -0.0039 -0.0042 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0058 0.0047 -0.0434 0.0011 103. (0.05932) BD*( 2) C 2 - C 3 ( 54.04%) 0.7351* C 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 0.9995 -0.0207 -0.0074 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0219 -0.0051 0.0000 0.0000 0.0000 0.0000 ( 45.96%) -0.6779* C 3 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9991 0.0302 0.0016 -0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0288 -0.0005 0.0000 0.0000 0.0000 0.0000 104. (0.01579) BD*( 1) C 3 - H 4 ( 39.36%) 0.6273* C 3 s( 30.15%)p 2.31( 69.76%)d 0.00( 0.08%) -0.0004 0.5490 0.0123 -0.0002 0.0001 -0.7069 -0.0041 0.0022 0.0002 -0.0000 -0.0000 -0.0000 -0.0000 -0.4448 0.0101 0.0000 0.0005 -0.0000 -0.0000 0.0167 0.0038 -0.0000 -0.0000 0.0213 -0.0008 -0.0082 0.0004 ( 60.64%) -0.7787* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0032 -0.0001 0.0183 -0.0000 0.0083 105. (0.01579) BD*( 1) C 3 - H 5 ( 39.36%) 0.6273* C 3 s( 30.15%)p 2.31( 69.76%)d 0.00( 0.08%) 0.0004 -0.5490 -0.0123 0.0002 -0.0001 -0.7069 -0.0041 0.0022 0.0002 -0.0000 -0.0000 -0.0000 -0.0000 0.4448 -0.0101 -0.0000 -0.0005 -0.0000 -0.0000 0.0167 0.0038 -0.0000 -0.0000 -0.0213 0.0008 0.0082 -0.0004 ( 60.64%) -0.7787* H 5 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0032 0.0001 0.0183 -0.0000 -0.0083 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 ( 2) C 1 - C 2 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 6. BD ( 2) C 2 - C 3 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 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 / 34. RY*( 1) C 2 0.97 2.31 0.042 1. BD ( 1) C 1 - C 2 / 57. RY*( 2) C 3 2.62 2.74 0.076 1. BD ( 1) C 1 - C 2 /100. BD*( 1) C 1 - H 6 1.16 1.22 0.034 1. BD ( 1) C 1 - C 2 /101. BD*( 1) C 1 - H 7 1.16 1.22 0.034 1. BD ( 1) C 1 - C 2 /102. BD*( 1) C 2 - C 3 8.28 1.52 0.100 2. BD ( 2) C 1 - C 2 / 56. RY*( 1) C 3 1.39 1.35 0.039 2. BD ( 2) C 1 - C 2 /104. BD*( 1) C 3 - H 4 5.93 0.70 0.058 2. BD ( 2) C 1 - C 2 /105. BD*( 1) C 3 - H 5 5.93 0.70 0.058 3. BD ( 1) C 1 - H 6 / 34. RY*( 1) C 2 2.12 2.03 0.059 3. BD ( 1) C 1 - H 6 / 35. RY*( 2) C 2 1.37 1.42 0.040 3. BD ( 1) C 1 - H 6 / 98. BD*( 1) C 1 - C 2 1.89 1.24 0.044 3. BD ( 1) C 1 - H 6 /102. BD*( 1) C 2 - C 3 5.00 1.24 0.071 3. BD ( 1) C 1 - H 6 /103. BD*( 2) C 2 - C 3 7.93 0.60 0.062 4. BD ( 1) C 1 - H 7 / 34. RY*( 1) C 2 2.12 2.03 0.059 4. BD ( 1) C 1 - H 7 / 35. RY*( 2) C 2 1.37 1.42 0.040 4. BD ( 1) C 1 - H 7 / 98. BD*( 1) C 1 - C 2 1.89 1.24 0.044 4. BD ( 1) C 1 - H 7 /102. BD*( 1) C 2 - C 3 5.00 1.24 0.071 4. BD ( 1) C 1 - H 7 /103. BD*( 2) C 2 - C 3 7.93 0.60 0.062 5. BD ( 1) C 2 - C 3 / 13. RY*( 2) C 1 2.62 2.74 0.076 5. BD ( 1) C 2 - C 3 / 34. RY*( 1) C 2 0.97 2.31 0.042 5. BD ( 1) C 2 - C 3 / 98. BD*( 1) C 1 - C 2 8.28 1.52 0.100 5. BD ( 1) C 2 - C 3 /104. BD*( 1) C 3 - H 4 1.16 1.22 0.034 5. BD ( 1) C 2 - C 3 /105. BD*( 1) C 3 - H 5 1.16 1.22 0.034 6. BD ( 2) C 2 - C 3 / 12. RY*( 1) C 1 1.39 1.35 0.039 6. BD ( 2) C 2 - C 3 /100. BD*( 1) C 1 - H 6 5.93 0.70 0.058 6. BD ( 2) C 2 - C 3 /101. BD*( 1) C 1 - H 7 5.93 0.70 0.058 7. BD ( 1) C 3 - H 4 / 34. RY*( 1) C 2 2.12 2.03 0.059 7. BD ( 1) C 3 - H 4 / 36. RY*( 3) C 2 1.37 1.42 0.040 7. BD ( 1) C 3 - H 4 / 98. BD*( 1) C 1 - C 2 5.00 1.24 0.071 7. BD ( 1) C 3 - H 4 / 99. BD*( 2) C 1 - C 2 7.93 0.60 0.062 7. BD ( 1) C 3 - H 4 /102. BD*( 1) C 2 - C 3 1.89 1.24 0.044 8. BD ( 1) C 3 - H 5 / 34. RY*( 1) C 2 2.12 2.03 0.059 8. BD ( 1) C 3 - H 5 / 36. RY*( 3) C 2 1.37 1.42 0.040 8. BD ( 1) C 3 - H 5 / 98. BD*( 1) C 1 - C 2 5.00 1.24 0.071 8. BD ( 1) C 3 - H 5 / 99. BD*( 2) C 1 - C 2 7.93 0.60 0.062 8. BD ( 1) C 3 - H 5 /102. BD*( 1) C 2 - C 3 1.89 1.24 0.044 9. CR ( 1) C 1 / 34. RY*( 1) C 2 3.00 11.54 0.166 9. CR ( 1) C 1 / 98. BD*( 1) C 1 - C 2 0.53 10.75 0.068 9. CR ( 1) C 1 /102. BD*( 1) C 2 - C 3 4.87 10.75 0.205 10. CR ( 1) C 2 / 13. RY*( 2) C 1 1.48 11.98 0.119 10. CR ( 1) C 2 / 14. RY*( 3) C 1 1.15 10.79 0.099 10. CR ( 1) C 2 / 57. RY*( 2) C 3 1.48 11.98 0.119 10. CR ( 1) C 2 / 58. RY*( 3) C 3 1.15 10.79 0.099 11. CR ( 1) C 3 / 34. RY*( 1) C 2 3.00 11.54 0.166 11. CR ( 1) C 3 / 98. BD*( 1) C 1 - C 2 4.87 10.75 0.205 11. CR ( 1) C 3 /102. BD*( 1) C 2 - C 3 0.53 10.75 0.068 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C3H4) 1. BD ( 1) C 1 - C 2 1.98965 -0.80317 102(g),57(v),100(g),101(g) 34(g) 2. BD ( 2) C 1 - C 2 1.96711 -0.28346 104(v),105(v),56(v) 3. BD ( 1) C 1 - H 6 1.96270 -0.52610 103(v),102(v),34(v),98(g) 35(v) 4. BD ( 1) C 1 - H 7 1.96270 -0.52610 103(v),102(v),34(v),98(g) 35(v) 5. BD ( 1) C 2 - C 3 1.98965 -0.80317 98(g),13(v),104(g),105(g) 34(g) 6. BD ( 2) C 2 - C 3 1.96711 -0.28346 100(v),101(v),12(v) 7. BD ( 1) C 3 - H 4 1.96270 -0.52610 99(v),98(v),34(v),102(g) 36(v) 8. BD ( 1) C 3 - H 5 1.96270 -0.52610 99(v),98(v),34(v),102(g) 36(v) 9. CR ( 1) C 1 1.99903 -10.03454 102(v),34(v),98(g) 10. CR ( 1) C 2 1.99917 -10.04528 13(v),57(v),14(v),58(v) 11. CR ( 1) C 3 1.99903 -10.03454 98(v),34(v),102(g) 12. RY*( 1) C 1 0.00170 1.06994 13. RY*( 2) C 1 0.00129 1.93524 14. RY*( 3) C 1 0.00028 0.74508 15. RY*( 4) C 1 0.00021 0.42144 16. RY*( 5) C 1 0.00008 2.35744 17. RY*( 6) C 1 0.00000 0.72224 18. RY*( 7) C 1 0.00000 18.63402 19. RY*( 8) C 1 0.00000 3.01613 20. RY*( 9) C 1 0.00000 0.45423 21. RY*( 10) C 1 0.00000 3.59882 22. RY*( 11) C 1 0.00000 2.64587 23. RY*( 12) C 1 0.00000 0.61111 24. RY*( 13) C 1 0.00000 1.49988 25. RY*( 14) C 1 0.00000 2.36063 26. RY*( 15) C 1 0.00000 1.79597 27. RY*( 16) C 1 0.00000 2.44359 28. RY*( 17) C 1 0.00000 1.97449 29. RY*( 18) C 1 0.00000 2.37558 30. RY*( 19) C 1 0.00001 1.84793 31. RY*( 20) C 1 0.00000 2.58941 32. RY*( 21) C 1 0.00000 2.48644 33. RY*( 22) C 1 0.00000 3.28702 34. RY*( 1) C 2 0.00538 1.50692 35. RY*( 2) C 2 0.00303 0.89156 36. RY*( 3) C 2 0.00303 0.89156 37. RY*( 4) C 2 0.00038 1.93232 38. RY*( 5) C 2 0.00010 2.20716 39. RY*( 6) C 2 0.00004 2.15619 40. RY*( 7) C 2 0.00000 19.79066 41. RY*( 8) C 2 0.00000 0.60972 42. RY*( 9) C 2 0.00000 2.58678 43. RY*( 10) C 2 0.00000 0.60972 44. RY*( 11) C 2 0.00000 2.58678 45. RY*( 12) C 2 0.00000 1.56158 46. RY*( 13) C 2 0.00000 3.04756 47. RY*( 14) C 2 0.00000 1.21858 48. RY*( 15) C 2 0.00000 2.69118 49. RY*( 16) C 2 0.00000 2.33718 50. RY*( 17) C 2 0.00000 2.69118 51. RY*( 18) C 2 0.00000 2.33718 52. RY*( 19) C 2 0.00000 3.05404 53. RY*( 20) C 2 0.00000 1.47625 54. RY*( 21) C 2 0.00000 3.35935 55. RY*( 22) C 2 0.00000 2.59688 56. RY*( 1) C 3 0.00170 1.06994 57. RY*( 2) C 3 0.00129 1.93524 58. RY*( 3) C 3 0.00028 0.74508 59. RY*( 4) C 3 0.00021 0.42144 60. RY*( 5) C 3 0.00008 2.35744 61. RY*( 6) C 3 0.00000 0.45423 62. RY*( 7) C 3 0.00000 18.63404 63. RY*( 8) C 3 0.00000 2.48721 64. RY*( 9) C 3 0.00000 0.72129 65. RY*( 10) C 3 0.00000 3.59890 66. RY*( 11) C 3 0.00000 2.64586 67. RY*( 12) C 3 0.00000 0.61108 68. RY*( 13) C 3 0.00000 1.49988 69. RY*( 14) C 3 0.00000 2.36063 70. RY*( 15) C 3 0.00000 1.97449 71. RY*( 16) C 3 0.00000 2.37558 72. RY*( 17) C 3 0.00000 1.76408 73. RY*( 18) C 3 0.00000 2.47567 74. RY*( 19) C 3 0.00001 1.84791 75. RY*( 20) C 3 0.00000 2.58941 76. RY*( 21) C 3 0.00000 3.01613 77. RY*( 22) C 3 0.00000 3.28697 78. RY*( 1) H 4 0.00140 0.65434 79. RY*( 2) H 4 0.00028 1.77644 80. RY*( 3) H 4 0.00019 2.11588 81. RY*( 4) H 4 0.00006 2.19696 82. RY*( 5) H 4 0.00003 2.69745 83. RY*( 1) H 5 0.00140 0.65434 84. RY*( 2) H 5 0.00028 1.77644 85. RY*( 3) H 5 0.00019 2.11588 86. RY*( 4) H 5 0.00006 2.19696 87. RY*( 5) H 5 0.00003 2.69745 88. RY*( 1) H 6 0.00140 0.65434 89. RY*( 2) H 6 0.00028 1.77644 90. RY*( 3) H 6 0.00019 2.11588 91. RY*( 4) H 6 0.00006 2.19696 92. RY*( 5) H 6 0.00003 2.69745 93. RY*( 1) H 7 0.00140 0.65434 94. RY*( 2) H 7 0.00028 1.77644 95. RY*( 3) H 7 0.00019 2.11588 96. RY*( 4) H 7 0.00006 2.19696 97. RY*( 5) H 7 0.00003 2.69745 98. BD*( 1) C 1 - C 2 0.01489 0.71759 99. BD*( 2) C 1 - C 2 0.05932 0.06937 100. BD*( 1) C 1 - H 6 0.01579 0.41469 101. BD*( 1) C 1 - H 7 0.01579 0.41469 102. BD*( 1) C 2 - C 3 0.01489 0.71759 103. BD*( 2) C 2 - C 3 0.05932 0.06937 104. BD*( 1) C 3 - H 4 0.01579 0.41469 105. BD*( 1) C 3 - H 5 0.01579 0.41469 ------------------------------- Total Lewis 21.76154 ( 98.9161%) Valence non-Lewis 0.21157 ( 0.9617%) Rydberg non-Lewis 0.02689 ( 0.1222%) ------------------------------- 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)\C3H4\ESSELMAN\12-Jun-2026 \0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\C3H4 allene\ \0,1\C,0,0.,0.,0.\C,0,0.,0.,-1.301022\C,0,0.,0.,-2.602044\H,0,-0.92703 3,0.,-3.165245\H,0,0.927033,0.,-3.165245\H,0,0.,0.927033,0.563201\H,0, 0.,-0.927033,0.563201\\Version=ES64L-G16RevC.01\State=1-A1\HF=-116.698 4016\RMSD=2.045e-09\Dipole=0.,0.,0.\Quadrupole=-0.9469154,-0.9469154,1 .8938308,0.,0.,0.\PG=D02D [O(C1),C2(C1.C1),2SGD(H2)]\\@ The archive entry for this job was punched. KNIGHT- SIRE, I'VE JUST RETURNED FROM THE FRONT KING- HOW GOES THE BATTLE KNIGHT- THE SITUATION IS QUITE FLUID KING- WHAT DOES *THAT* MEAN KNIGHT- WE'RE UP THE CREEK THE WIZARD OF ID Job cpu time: 0 days 0 hours 1 minutes 23.4 seconds. Elapsed time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Fri Jun 12 07:21:41 2026.